Entering Gaussian System, Link 0=/cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/g16 Initial command: /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/determan/job_38499761/Gau-701678.inp" -scrdir="/scratch/determan/job_38499761/" Entering Link 1 = /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe PID= 701680. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 17-Apr-2025 ****************************************** %chk=e2_stable.chk %mem=64GB %nproc=32 Will use up to 32 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) opt(TS,NoEigenTest,calcFC) freq SCRF=(PCM,Solve nt=Water) ---------------------------------------------------------------------- 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; ----- clay2 ----- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -7.13567 -1.29567 0.06423 O -6.50122 0.02971 -0.23714 C -5.01573 0.19593 -0.11181 C -4.21519 -0.8786 0.2851 C -2.83007 -0.73643 0.4027 C -2.22384 0.50427 0.1242 C -0.72959 0.64249 0.3001 C 0.13681 -0.2499 -0.45268 C 1.61896 -0.16163 -0.33457 C 2.27557 0.80561 0.44905 C 3.66792 0.80891 0.57152 C 4.4447 -0.14151 -0.09416 C 3.80872 -1.09834 -0.89292 C 2.41977 -1.10851 -1.00539 H 1.93643 -1.86751 -1.61786 H 4.39762 -1.84214 -1.42499 N 5.9591 -0.1301 0.03574 O 6.64875 -0.99132 -0.56861 O 6.62228 0.89421 0.87323 H 4.14892 1.57108 1.181 H 1.68546 1.5916 0.90711 H -0.20499 -0.44085 -1.47467 H -0.42288 0.78146 1.33812 C -3.03203 1.57696 -0.27633 C -4.41629 1.42379 -0.396 H -5.02447 2.26724 -0.71466 H -2.54484 2.51777 -0.50048 H -2.21009 -1.5927 0.68796 H -4.67308 -1.84126 0.50316 H -8.21355 -1.22396 -0.08113 H -6.72849 -2.05389 -0.60467 H -6.92599 -1.5723 1.09749 O -0.1684 2.61926 -0.05231 H -0.55133 3.45104 0.60005 H -0.1572 -1.32526 0.20037 O -0.13982 -2.44792 0.86945 H -0.42652 -2.17445 1.83942 Add virtual bond connecting atoms O36 and H35 Dist= 2.47D+00. Add virtual bond connecting atoms O33 and C7 Dist= 3.94D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.09 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3975 calculate D2E/DX2 analytically ! ! R7 R(3,25) 1.3956 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3974 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.0881 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4087 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.095 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.5109 calculate D2E/DX2 analytically ! ! R13 R(6,24) 1.4015 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4539 calculate D2E/DX2 analytically ! ! R15 R(7,23) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(7,33) 2.0849 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4895 calculate D2E/DX2 analytically ! ! R18 R(8,22) 1.0944 calculate D2E/DX2 analytically ! ! R19 R(8,35) 1.292 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.4074 calculate D2E/DX2 analytically ! ! R21 R(9,14) 1.4099 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.3977 calculate D2E/DX2 analytically ! ! R23 R(10,21) 1.0844 calculate D2E/DX2 analytically ! ! R24 R(11,12) 1.3964 calculate D2E/DX2 analytically ! ! R25 R(11,20) 1.088 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.3993 calculate D2E/DX2 analytically ! ! R27 R(12,17) 1.52 calculate D2E/DX2 analytically ! ! R28 R(13,14) 1.3935 calculate D2E/DX2 analytically ! ! R29 R(13,16) 1.0877 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0885 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.258 calculate D2E/DX2 analytically ! ! R32 R(17,19) 1.48 calculate D2E/DX2 analytically ! ! R33 R(24,25) 1.3978 calculate D2E/DX2 analytically ! ! R34 R(24,27) 1.0829 calculate D2E/DX2 analytically ! ! R35 R(25,26) 1.0876 calculate D2E/DX2 analytically ! ! R36 R(33,34) 1.1243 calculate D2E/DX2 analytically ! ! R37 R(35,36) 1.307 calculate D2E/DX2 analytically ! ! R38 R(36,37) 1.0478 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 109.4717 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 109.4714 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.471 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.4715 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 109.4704 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.0001 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 120.3858 calculate D2E/DX2 analytically ! ! A9 A(2,3,25) 120.3872 calculate D2E/DX2 analytically ! ! A10 A(4,3,25) 119.2265 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.8968 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 119.7435 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 119.3594 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.9704 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 120.2394 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 119.7744 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.8921 calculate D2E/DX2 analytically ! ! A18 A(5,6,24) 118.8448 calculate D2E/DX2 analytically ! ! A19 A(7,6,24) 122.2456 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 118.2248 calculate D2E/DX2 analytically ! ! A21 A(6,7,23) 113.6 calculate D2E/DX2 analytically ! ! A22 A(6,7,33) 109.4669 calculate D2E/DX2 analytically ! ! A23 A(8,7,23) 113.7779 calculate D2E/DX2 analytically ! ! A24 A(8,7,33) 109.5148 calculate D2E/DX2 analytically ! ! A25 A(23,7,33) 87.9591 calculate D2E/DX2 analytically ! ! A26 A(7,8,9) 121.0357 calculate D2E/DX2 analytically ! ! A27 A(7,8,22) 113.8594 calculate D2E/DX2 analytically ! ! A28 A(7,8,35) 96.5204 calculate D2E/DX2 analytically ! ! A29 A(9,8,22) 113.2764 calculate D2E/DX2 analytically ! ! A30 A(9,8,35) 103.632 calculate D2E/DX2 analytically ! ! A31 A(22,8,35) 104.8157 calculate D2E/DX2 analytically ! ! A32 A(8,9,10) 123.3075 calculate D2E/DX2 analytically ! ! A33 A(8,9,14) 119.1871 calculate D2E/DX2 analytically ! ! A34 A(10,9,14) 117.4823 calculate D2E/DX2 analytically ! ! A35 A(9,10,11) 121.008 calculate D2E/DX2 analytically ! ! A36 A(9,10,21) 118.6503 calculate D2E/DX2 analytically ! ! A37 A(11,10,21) 120.2241 calculate D2E/DX2 analytically ! ! A38 A(10,11,12) 120.7152 calculate D2E/DX2 analytically ! ! A39 A(10,11,20) 119.4152 calculate D2E/DX2 analytically ! ! A40 A(12,11,20) 119.8631 calculate D2E/DX2 analytically ! ! A41 A(11,12,13) 118.9939 calculate D2E/DX2 analytically ! ! A42 A(11,12,17) 120.5566 calculate D2E/DX2 analytically ! ! A43 A(13,12,17) 120.4471 calculate D2E/DX2 analytically ! ! A44 A(12,13,14) 120.2695 calculate D2E/DX2 analytically ! ! A45 A(12,13,16) 120.0495 calculate D2E/DX2 analytically ! ! A46 A(14,13,16) 119.68 calculate D2E/DX2 analytically ! ! A47 A(9,14,13) 121.5211 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 118.9336 calculate D2E/DX2 analytically ! ! A49 A(13,14,15) 119.5436 calculate D2E/DX2 analytically ! ! A50 A(12,17,18) 119.9998 calculate D2E/DX2 analytically ! ! A51 A(12,17,19) 119.9998 calculate D2E/DX2 analytically ! ! A52 A(18,17,19) 120.0004 calculate D2E/DX2 analytically ! ! A53 A(6,24,25) 120.7737 calculate D2E/DX2 analytically ! ! A54 A(6,24,27) 117.6883 calculate D2E/DX2 analytically ! ! A55 A(25,24,27) 121.533 calculate D2E/DX2 analytically ! ! A56 A(3,25,24) 120.286 calculate D2E/DX2 analytically ! ! A57 A(3,25,26) 120.1182 calculate D2E/DX2 analytically ! ! A58 A(24,25,26) 119.5956 calculate D2E/DX2 analytically ! ! A59 A(7,33,34) 120.7769 calculate D2E/DX2 analytically ! ! A60 A(35,36,37) 104.2453 calculate D2E/DX2 analytically ! ! A61 L(8,35,36,1,-1) 193.9069 calculate D2E/DX2 analytically ! ! A62 L(8,35,36,1,-2) 179.32 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) -179.9996 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -59.9994 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 59.9997 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -0.0006 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,25) 179.7111 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.868 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) 0.0686 calculate D2E/DX2 analytically ! ! D8 D(25,3,4,5) 0.153 calculate D2E/DX2 analytically ! ! D9 D(25,3,4,29) -179.6463 calculate D2E/DX2 analytically ! ! D10 D(2,3,25,24) 179.892 calculate D2E/DX2 analytically ! ! D11 D(2,3,25,26) -0.2603 calculate D2E/DX2 analytically ! ! D12 D(4,3,25,24) -0.3931 calculate D2E/DX2 analytically ! ! D13 D(4,3,25,26) 179.4547 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.2319 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) -178.3215 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) -179.968 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) 1.4786 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 178.1425 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,24) -0.3724 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) -3.2974 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,24) 178.1877 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 57.8692 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,23) -79.3426 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,33) -175.8429 calculate D2E/DX2 analytically ! ! D25 D(24,6,7,8) -123.6689 calculate D2E/DX2 analytically ! ! D26 D(24,6,7,23) 99.1193 calculate D2E/DX2 analytically ! ! D27 D(24,6,7,33) 2.6191 calculate D2E/DX2 analytically ! ! D28 D(5,6,24,25) 0.1343 calculate D2E/DX2 analytically ! ! D29 D(5,6,24,27) -179.0712 calculate D2E/DX2 analytically ! ! D30 D(7,6,24,25) -178.3284 calculate D2E/DX2 analytically ! ! D31 D(7,6,24,27) 2.4662 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 179.5467 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,22) 39.1556 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,35) -70.2333 calculate D2E/DX2 analytically ! ! D35 D(23,7,8,9) -43.3138 calculate D2E/DX2 analytically ! ! D36 D(23,7,8,22) 176.2951 calculate D2E/DX2 analytically ! ! D37 D(23,7,8,35) 66.9062 calculate D2E/DX2 analytically ! ! D38 D(33,7,8,9) 53.2818 calculate D2E/DX2 analytically ! ! D39 D(33,7,8,22) -87.1092 calculate D2E/DX2 analytically ! ! D40 D(33,7,8,35) 163.5018 calculate D2E/DX2 analytically ! ! D41 D(6,7,33,34) 62.6517 calculate D2E/DX2 analytically ! ! D42 D(8,7,33,34) -166.2425 calculate D2E/DX2 analytically ! ! D43 D(23,7,33,34) -51.6976 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,10) -2.8194 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,14) 175.3891 calculate D2E/DX2 analytically ! ! D46 D(22,8,9,10) 137.7814 calculate D2E/DX2 analytically ! ! D47 D(22,8,9,14) -44.0101 calculate D2E/DX2 analytically ! ! D48 D(35,8,9,10) -109.2167 calculate D2E/DX2 analytically ! ! D49 D(35,8,9,14) 68.9918 calculate D2E/DX2 analytically ! ! D50 D(7,8,36,37) -24.4325 calculate D2E/DX2 analytically ! ! D51 D(9,8,36,37) 99.0926 calculate D2E/DX2 analytically ! ! D52 D(22,8,36,37) -143.9696 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,11) 177.2104 calculate D2E/DX2 analytically ! ! D54 D(8,9,10,21) -6.7243 calculate D2E/DX2 analytically ! ! D55 D(14,9,10,11) -1.0266 calculate D2E/DX2 analytically ! ! D56 D(14,9,10,21) 175.0387 calculate D2E/DX2 analytically ! ! D57 D(8,9,14,13) -177.852 calculate D2E/DX2 analytically ! ! D58 D(8,9,14,15) 1.6727 calculate D2E/DX2 analytically ! ! D59 D(10,9,14,13) 0.4603 calculate D2E/DX2 analytically ! ! D60 D(10,9,14,15) 179.985 calculate D2E/DX2 analytically ! ! D61 D(9,10,11,12) 0.6938 calculate D2E/DX2 analytically ! ! D62 D(9,10,11,20) 179.7655 calculate D2E/DX2 analytically ! ! D63 D(21,10,11,12) -175.3098 calculate D2E/DX2 analytically ! ! D64 D(21,10,11,20) 3.7619 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) 0.2388 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,17) 179.6772 calculate D2E/DX2 analytically ! ! D67 D(20,11,12,13) -178.8288 calculate D2E/DX2 analytically ! ! D68 D(20,11,12,17) 0.6096 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) -0.802 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,16) 179.5497 calculate D2E/DX2 analytically ! ! D71 D(17,12,13,14) 179.759 calculate D2E/DX2 analytically ! ! D72 D(17,12,13,16) 0.1107 calculate D2E/DX2 analytically ! ! D73 D(11,12,17,18) -179.9997 calculate D2E/DX2 analytically ! ! D74 D(11,12,17,19) 0.0007 calculate D2E/DX2 analytically ! ! D75 D(13,12,17,18) -0.5695 calculate D2E/DX2 analytically ! ! D76 D(13,12,17,19) 179.4309 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,9) 0.4509 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,15) -179.071 calculate D2E/DX2 analytically ! ! D79 D(16,13,14,9) -179.8995 calculate D2E/DX2 analytically ! ! D80 D(16,13,14,15) 0.5786 calculate D2E/DX2 analytically ! ! D81 D(6,24,25,3) 0.2507 calculate D2E/DX2 analytically ! ! D82 D(6,24,25,26) -179.5979 calculate D2E/DX2 analytically ! ! D83 D(27,24,25,3) 179.4252 calculate D2E/DX2 analytically ! ! D84 D(27,24,25,26) -0.4234 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= 194 maximum allowed number of steps= 222. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.135670 -1.295670 0.064230 2 8 0 -6.501220 0.029710 -0.237140 3 6 0 -5.015730 0.195930 -0.111810 4 6 0 -4.215190 -0.878600 0.285100 5 6 0 -2.830070 -0.736430 0.402700 6 6 0 -2.223840 0.504270 0.124200 7 6 0 -0.729590 0.642490 0.300100 8 6 0 0.136810 -0.249900 -0.452680 9 6 0 1.618960 -0.161630 -0.334570 10 6 0 2.275570 0.805610 0.449050 11 6 0 3.667920 0.808910 0.571520 12 6 0 4.444700 -0.141510 -0.094160 13 6 0 3.808720 -1.098340 -0.892920 14 6 0 2.419770 -1.108510 -1.005390 15 1 0 1.936430 -1.867510 -1.617860 16 1 0 4.397620 -1.842140 -1.424990 17 7 0 5.959100 -0.130100 0.035740 18 8 0 6.648750 -0.991320 -0.568610 19 8 0 6.622280 0.894210 0.873230 20 1 0 4.148920 1.571080 1.181000 21 1 0 1.685460 1.591600 0.907110 22 1 0 -0.204990 -0.440850 -1.474670 23 1 0 -0.422880 0.781460 1.338120 24 6 0 -3.032030 1.576960 -0.276330 25 6 0 -4.416290 1.423790 -0.396000 26 1 0 -5.024470 2.267240 -0.714660 27 1 0 -2.544840 2.517770 -0.500480 28 1 0 -2.210090 -1.592700 0.687960 29 1 0 -4.673080 -1.841260 0.503160 30 1 0 -8.213550 -1.223960 -0.081130 31 1 0 -6.728490 -2.053890 -0.604670 32 1 0 -6.925990 -1.572300 1.097490 33 8 0 -0.168400 2.619260 -0.052310 34 1 0 -0.551330 3.451040 0.600050 35 1 0 -0.157200 -1.325260 0.200370 36 8 0 -0.139820 -2.447920 0.869450 37 1 0 -0.426520 -2.174450 1.839420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.499994 0.000000 3 C 2.598077 1.500006 0.000000 4 C 2.958367 2.514696 1.397504 0.000000 5 C 4.354940 3.804433 2.431281 1.397354 0.000000 6 C 5.231582 4.318768 2.818763 2.429752 1.408692 7 C 6.697011 5.828880 4.328982 3.803071 2.514749 8 C 7.365446 6.647412 5.183013 4.458642 3.125822 9 C 8.836777 8.123018 6.648051 5.910613 4.546189 10 C 9.650643 8.837699 7.338210 6.707713 5.333629 11 C 11.018355 10.230958 8.732037 8.066793 6.681351 12 C 11.638820 10.948193 9.466463 8.699473 7.315947 13 C 10.987936 10.392180 8.952999 8.112900 6.773710 14 C 9.616941 9.026063 7.601757 6.763203 5.448117 15 H 9.244427 8.757840 7.406652 6.514724 5.299201 16 H 11.641872 11.122029 9.720562 8.833647 7.536747 17 N 13.146572 12.464332 10.980663 10.204833 8.817698 18 O 13.802295 13.193714 11.733641 10.898014 9.531864 19 O 13.954614 13.198732 11.700478 10.997250 9.603505 20 H 11.696470 10.854143 9.356987 8.761387 7.391661 21 H 9.319823 8.412523 6.920408 6.427010 5.105307 22 H 7.150752 6.433927 5.040446 4.401150 3.240823 23 H 7.141345 6.323985 4.851743 4.271565 2.995591 24 C 5.020742 3.798789 2.422680 2.782956 2.419430 25 C 3.873281 2.513091 1.395612 2.409427 2.796527 26 H 4.214044 2.723115 2.157274 3.398641 3.884059 27 H 5.994743 4.681104 3.412814 3.865557 3.389234 28 H 4.973792 4.679938 3.422053 2.166255 1.094964 29 H 2.560210 2.718578 2.155398 1.088084 2.151146 30 H 1.089999 2.127934 3.499012 4.029923 5.427120 31 H 1.090009 2.127938 2.870217 2.913705 4.236528 32 H 1.090007 2.127934 2.870216 2.913698 4.237685 33 O 7.992691 6.844307 5.419657 5.359606 4.307224 34 H 8.134611 6.914302 5.570759 5.680567 4.771426 35 H 6.979861 6.501842 5.100666 4.083377 2.744429 36 O 7.135683 6.915967 5.632700 4.406004 3.222499 37 H 6.995445 6.787665 5.521490 4.295248 3.147875 6 7 8 9 10 6 C 0.000000 7 C 1.510903 0.000000 8 C 2.544451 1.453852 0.000000 9 C 3.926959 2.562246 1.489466 0.000000 10 C 4.521175 3.013267 2.549806 1.407391 0.000000 11 C 5.916565 4.409020 3.826069 2.441554 1.397730 12 C 6.703293 5.248178 4.324142 2.836020 2.428423 13 C 6.324134 5.005002 3.794283 2.446268 2.788630 14 C 5.043823 3.832594 2.500921 1.409921 2.408328 15 H 5.095877 4.133562 2.685691 2.158158 3.395983 16 H 7.193703 5.952949 4.651356 3.425504 3.876300 17 N 8.207969 6.738350 5.843968 4.356023 3.822927 18 O 9.024391 7.606832 6.555037 5.103131 4.836248 19 O 8.886334 7.378471 6.717763 5.254216 4.368257 20 H 6.547288 5.043622 4.699139 3.420517 2.152007 21 H 4.132537 2.664909 2.763778 2.149420 1.084357 22 H 2.743245 2.144444 1.094419 2.169006 3.377505 23 H 2.189496 1.091270 2.141009 2.802931 2.841243 24 C 1.401520 2.550830 3.661975 4.965662 5.412188 25 C 2.433714 3.832329 4.851306 6.240318 6.773274 26 H 3.413983 4.702717 5.748342 7.083717 7.535328 27 H 2.132475 2.729970 3.854028 4.954184 5.202831 28 H 2.171474 2.708946 2.934640 4.213686 5.092162 29 H 3.412316 4.664907 5.155686 6.566027 7.435898 30 H 6.237433 7.722605 8.415186 9.892979 10.696817 31 H 5.231377 6.638966 7.099988 8.563499 9.505796 32 H 5.231601 6.628461 7.350844 8.778209 9.525945 33 O 2.954517 2.084885 2.912993 3.317782 3.084425 34 H 3.421575 2.830141 3.908802 4.316834 3.874592 35 H 2.761156 2.051735 1.292020 2.189735 3.243581 36 O 3.689710 3.197284 2.579892 3.125715 4.073856 37 H 3.653475 3.224362 3.045481 3.600231 4.256193 11 12 13 14 15 11 C 0.000000 12 C 1.396358 0.000000 13 C 2.408737 1.399290 0.000000 14 C 2.778673 2.421935 1.393533 0.000000 15 H 3.867126 3.404726 2.150030 1.088493 0.000000 16 H 3.398026 2.159969 1.087722 2.150853 2.468866 17 N 2.533438 1.520004 2.534567 3.816817 4.683467 18 O 3.664160 2.409381 2.860490 4.253091 4.906587 19 O 2.970951 2.598156 3.873714 5.020079 5.982459 20 H 1.087994 2.155570 3.397452 3.866583 4.955061 21 H 2.157631 3.408756 3.870932 3.389316 4.289977 22 H 4.555022 4.859530 4.108600 2.748701 2.577119 23 H 4.162100 5.157193 5.139808 4.140614 4.617489 24 C 6.796917 7.673840 7.371111 6.120899 6.192711 25 C 8.165086 9.003245 8.617358 7.315437 7.258281 26 H 8.907223 9.790418 9.454319 8.179054 8.146536 27 H 6.532057 7.489361 7.321064 6.168646 6.368752 28 H 6.350771 6.855939 6.242567 4.953532 4.752468 29 H 8.752163 9.294076 8.627972 7.288427 6.941544 30 H 12.071779 12.704454 12.050301 10.674038 10.285805 31 H 10.847322 11.347158 10.584373 9.205704 8.725946 32 H 10.870958 11.522143 10.927963 9.590643 9.273767 33 O 4.287643 5.376271 5.508599 4.637160 5.197342 34 H 4.978327 6.192629 6.475790 5.674008 6.276548 35 H 4.395905 4.760829 4.120109 2.853351 2.825470 36 O 5.019421 5.221675 4.529711 3.443914 3.291565 37 H 5.222303 5.621420 5.153732 4.162996 4.198872 16 17 18 19 20 16 H 0.000000 17 N 2.739166 0.000000 18 O 2.554382 1.257997 0.000000 19 O 4.209339 1.480003 2.373779 0.000000 20 H 4.301524 2.735395 3.984492 2.582709 0.000000 21 H 4.958334 4.689087 5.786491 4.985949 2.478724 22 H 4.811455 6.354047 6.935252 7.342114 5.482424 23 H 6.144532 6.576990 7.535670 7.061382 4.642148 24 C 8.258896 9.157066 10.019930 9.746453 7.327338 25 C 9.455693 10.499985 11.326856 11.123912 8.710422 26 H 10.303754 11.267171 12.120380 11.834416 9.393043 27 H 8.249926 8.922765 9.840755 9.410585 6.966349 28 H 6.941802 8.324677 8.967702 9.177680 7.119663 29 H 9.273368 10.779137 11.404163 11.627764 9.483207 30 H 12.697626 14.215280 14.872112 15.016634 12.737185 31 H 11.158319 12.848581 13.419423 13.752038 11.603753 32 H 11.604304 13.008951 13.688937 13.772784 11.512664 33 O 6.529692 6.716620 7.731519 7.067231 4.610747 34 H 7.524005 7.451759 8.540578 7.620544 5.095498 35 H 4.863676 6.234151 6.857390 7.165203 5.281391 36 O 5.120526 6.577552 7.090443 7.542933 5.885806 37 H 5.834306 6.943254 7.566892 7.748276 5.949552 21 22 23 24 25 21 H 0.000000 22 H 3.657531 0.000000 23 H 2.299390 3.074623 0.000000 24 C 4.863688 3.674198 3.169690 0.000000 25 C 6.241603 4.730270 4.400805 1.397840 0.000000 26 H 6.936122 5.580211 5.253197 2.153703 1.087582 27 H 4.553519 3.895815 3.301202 1.082922 2.170261 28 H 5.036179 3.166094 3.041951 3.413530 3.891208 29 H 7.237315 5.082990 5.063597 3.871031 3.396319 30 H 10.338975 8.166532 8.168875 5.893336 4.639925 31 H 9.293526 6.776050 7.181529 5.191791 4.181396 32 H 9.176251 7.284781 6.920154 5.193086 4.183977 33 O 2.326665 3.374718 2.318526 3.055642 4.426267 34 H 2.924899 4.423937 2.772707 3.230184 4.476581 35 H 3.521782 1.894789 2.409010 4.112757 5.104192 36 O 4.432921 3.086661 3.275465 5.086978 5.905904 37 H 4.417329 3.746683 2.998119 5.033702 5.819166 26 27 28 29 30 26 H 0.000000 27 H 2.501440 0.000000 28 H 4.978676 4.291901 0.000000 29 H 4.299574 4.953569 2.482389 0.000000 30 H 4.770751 6.805194 6.063745 3.641069 0.000000 31 H 4.646283 6.197891 4.722238 2.344613 1.779967 32 H 4.652068 6.202955 4.733692 2.345458 1.779971 33 O 4.913659 2.420459 4.738893 6.363720 8.916031 34 H 4.810283 2.460943 5.310228 6.708700 9.001625 35 H 6.118305 4.578307 2.126882 4.555339 8.061903 36 O 6.971509 5.684972 2.247300 4.588317 8.221119 37 H 6.884263 5.655028 2.201230 4.464289 8.076496 31 32 33 34 35 31 H 0.000000 32 H 1.779967 0.000000 33 O 8.073303 8.034690 0.000000 34 H 8.361394 8.131278 1.124307 0.000000 35 H 6.660394 6.832450 3.952621 4.809171 0.000000 36 O 6.763051 6.846226 5.150415 5.919430 1.307033 37 H 6.760395 6.569334 5.159934 5.761749 1.865514 36 37 36 O 0.000000 37 H 1.047771 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.138031 -1.271419 0.094619 2 8 0 -6.501996 0.043390 -0.247021 3 6 0 -5.016346 0.211682 -0.126445 4 6 0 -4.217127 -0.851101 0.303391 5 6 0 -2.831873 -0.706972 0.416950 6 6 0 -2.224160 0.523930 0.100755 7 6 0 -0.729793 0.665773 0.272737 8 6 0 0.135759 -0.250231 -0.452138 9 6 0 1.617982 -0.160071 -0.336393 10 6 0 2.275517 0.829962 0.417420 11 6 0 3.667842 0.835428 0.540101 12 6 0 4.443687 -0.135810 -0.095961 13 6 0 3.806797 -1.115925 -0.865220 14 6 0 2.417863 -1.127955 -0.977695 15 1 0 1.933796 -1.904802 -1.566767 16 1 0 4.394969 -1.876335 -1.374111 17 7 0 5.958070 -0.122150 0.033930 18 8 0 6.646873 -1.002253 -0.543585 19 8 0 6.622228 0.926568 0.839842 20 1 0 4.149573 1.615354 1.126087 21 1 0 1.686201 1.630278 0.851044 22 1 0 -0.206024 -0.471994 -1.467893 23 1 0 -0.423163 0.836111 1.306097 24 6 0 -3.031030 1.584772 -0.332645 25 6 0 -4.415436 1.429583 -0.447936 26 1 0 -5.022578 2.263571 -0.792432 27 1 0 -2.542712 2.517723 -0.585365 28 1 0 -2.212938 -1.554810 0.728458 29 1 0 -4.676168 -1.806113 0.550701 30 1 0 -8.215795 -1.202969 -0.053155 31 1 0 -6.731565 -2.050226 -0.550645 32 1 0 -6.928906 -1.516522 1.135920 33 8 0 -0.166261 2.630187 -0.139882 34 1 0 -0.548389 3.481985 0.486603 35 1 0 -0.159631 -1.304757 0.233453 36 8 0 -0.143690 -2.406424 0.936596 37 1 0 -0.430300 -2.103059 1.897662 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9654654 0.0953265 0.0894361 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1514.9051055975 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.50D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 9.07D-07 NBFU= 659 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= 25772283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1246. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2519 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2226 2092. EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.02460 SCF Done: E(RB3LYP) = -1012.28160660 A.U. after 19 cycles NFock= 19 Conv=0.92D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 659 NBasis= 663 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 659 NOA= 77 NOB= 77 NVA= 582 NVB= 582 **** Warning!!: The largest alpha MO coefficient is 0.11601388D+03 **** Warning!!: The smallest alpha delta epsilon is 0.78191230D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 4.48D-14 1.00D-09 XBig12= 2.38D-01 1.88D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.48D-14 1.00D-09 XBig12= 6.27D-02 9.93D-02. 108 vectors produced by pass 2 Test12= 4.48D-14 1.00D-09 XBig12= 1.38D-03 5.88D-03. 108 vectors produced by pass 3 Test12= 4.48D-14 1.00D-09 XBig12= 1.22D-05 3.67D-04. 108 vectors produced by pass 4 Test12= 4.48D-14 1.00D-09 XBig12= 3.60D-08 2.01D-05. 107 vectors produced by pass 5 Test12= 4.48D-14 1.00D-09 XBig12= 6.43D-11 5.35D-07. 52 vectors produced by pass 6 Test12= 4.48D-14 1.00D-09 XBig12= 9.46D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 699 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19338 -19.15233 -19.15181 -19.07596 -19.06229 Alpha occ. eigenvalues -- -14.54960 -10.25032 -10.24536 -10.23896 -10.22373 Alpha occ. eigenvalues -- -10.20933 -10.20504 -10.20288 -10.19232 -10.19218 Alpha occ. eigenvalues -- -10.18510 -10.18352 -10.18170 -10.18114 -10.18078 Alpha occ. eigenvalues -- -10.16800 -1.17090 -1.01224 -0.96305 -0.89610 Alpha occ. eigenvalues -- -0.88721 -0.87211 -0.86005 -0.82119 -0.78806 Alpha occ. eigenvalues -- -0.76744 -0.75523 -0.74573 -0.70745 -0.68540 Alpha occ. eigenvalues -- -0.63514 -0.62631 -0.61812 -0.59277 -0.56976 Alpha occ. eigenvalues -- -0.55473 -0.52453 -0.51141 -0.49736 -0.49629 Alpha occ. eigenvalues -- -0.48137 -0.47647 -0.46804 -0.45881 -0.45243 Alpha occ. eigenvalues -- -0.44812 -0.44678 -0.43710 -0.43224 -0.42058 Alpha occ. eigenvalues -- -0.40847 -0.39880 -0.38635 -0.38243 -0.37896 Alpha occ. eigenvalues -- -0.36506 -0.36173 -0.35663 -0.34844 -0.33069 Alpha occ. eigenvalues -- -0.32569 -0.31599 -0.30748 -0.29176 -0.28375 Alpha occ. eigenvalues -- -0.27603 -0.27293 -0.26462 -0.24921 -0.24252 Alpha occ. eigenvalues -- -0.23561 -0.21028 Alpha virt. eigenvalues -- -0.13209 -0.04874 -0.03132 -0.02443 -0.01354 Alpha virt. eigenvalues -- -0.00681 -0.00149 0.00517 0.01524 0.01696 Alpha virt. eigenvalues -- 0.02092 0.02718 0.03131 0.03624 0.03852 Alpha virt. eigenvalues -- 0.04412 0.04943 0.05028 0.05716 0.06398 Alpha virt. eigenvalues -- 0.06952 0.07033 0.07641 0.08327 0.08515 Alpha virt. eigenvalues -- 0.08944 0.09262 0.09785 0.10363 0.10894 Alpha virt. eigenvalues -- 0.11224 0.11370 0.11970 0.12392 0.12712 Alpha virt. eigenvalues -- 0.12763 0.12922 0.13490 0.13803 0.14003 Alpha virt. eigenvalues -- 0.14217 0.14424 0.14520 0.14727 0.15071 Alpha virt. eigenvalues -- 0.15707 0.15868 0.16681 0.16890 0.17701 Alpha virt. eigenvalues -- 0.17855 0.18351 0.18634 0.18756 0.18989 Alpha virt. eigenvalues -- 0.19340 0.19489 0.19839 0.19994 0.20194 Alpha virt. eigenvalues -- 0.20509 0.20790 0.20970 0.21072 0.21331 Alpha virt. eigenvalues -- 0.21797 0.21899 0.22278 0.22769 0.22937 Alpha virt. eigenvalues -- 0.23352 0.23497 0.24012 0.24114 0.24485 Alpha virt. eigenvalues -- 0.24751 0.25046 0.25335 0.25668 0.26320 Alpha virt. eigenvalues -- 0.26531 0.26710 0.26986 0.27577 0.27919 Alpha virt. eigenvalues -- 0.28033 0.28661 0.28846 0.29073 0.29700 Alpha virt. eigenvalues -- 0.29972 0.30567 0.30888 0.31442 0.31547 Alpha virt. eigenvalues -- 0.32173 0.32317 0.32772 0.32971 0.33362 Alpha virt. eigenvalues -- 0.33985 0.34265 0.34615 0.35275 0.35968 Alpha virt. eigenvalues -- 0.36580 0.36590 0.37121 0.37781 0.38092 Alpha virt. eigenvalues -- 0.39040 0.39368 0.39969 0.41328 0.42406 Alpha virt. eigenvalues -- 0.42937 0.43376 0.43721 0.44345 0.44739 Alpha virt. eigenvalues -- 0.46980 0.47495 0.48201 0.49357 0.49665 Alpha virt. eigenvalues -- 0.50053 0.50550 0.51188 0.51373 0.52000 Alpha virt. eigenvalues -- 0.52255 0.52873 0.53071 0.53541 0.53602 Alpha virt. eigenvalues -- 0.53796 0.54952 0.55158 0.55611 0.55832 Alpha virt. eigenvalues -- 0.56584 0.56804 0.58203 0.59269 0.60009 Alpha virt. eigenvalues -- 0.60306 0.60952 0.61332 0.61509 0.61924 Alpha virt. eigenvalues -- 0.62247 0.62694 0.62968 0.63683 0.64322 Alpha virt. eigenvalues -- 0.65009 0.65418 0.65649 0.66386 0.66892 Alpha virt. eigenvalues -- 0.67211 0.67626 0.68061 0.68470 0.69019 Alpha virt. eigenvalues -- 0.69122 0.69900 0.70356 0.71136 0.71735 Alpha virt. eigenvalues -- 0.72086 0.72388 0.73153 0.74047 0.74642 Alpha virt. eigenvalues -- 0.74920 0.75643 0.75883 0.76399 0.76528 Alpha virt. eigenvalues -- 0.77885 0.78615 0.79132 0.79730 0.80108 Alpha virt. eigenvalues -- 0.80592 0.81416 0.82029 0.82417 0.82717 Alpha virt. eigenvalues -- 0.83677 0.84124 0.84415 0.84861 0.85432 Alpha virt. eigenvalues -- 0.85607 0.86432 0.86500 0.87247 0.88753 Alpha virt. eigenvalues -- 0.88918 0.89857 0.90567 0.91261 0.91737 Alpha virt. eigenvalues -- 0.93648 0.94416 0.94926 0.96250 0.97280 Alpha virt. eigenvalues -- 0.98513 0.98740 1.00832 1.01267 1.02451 Alpha virt. eigenvalues -- 1.03069 1.03569 1.04678 1.05408 1.06547 Alpha virt. eigenvalues -- 1.07165 1.07683 1.08985 1.09630 1.09876 Alpha virt. eigenvalues -- 1.10418 1.11917 1.12592 1.13187 1.13760 Alpha virt. eigenvalues -- 1.14415 1.15311 1.15784 1.16093 1.16675 Alpha virt. eigenvalues -- 1.17156 1.18025 1.18151 1.18987 1.19445 Alpha virt. eigenvalues -- 1.20362 1.20875 1.21582 1.21988 1.22416 Alpha virt. eigenvalues -- 1.23234 1.23405 1.24983 1.25159 1.26417 Alpha virt. eigenvalues -- 1.26993 1.27113 1.27562 1.28649 1.29202 Alpha virt. eigenvalues -- 1.30519 1.31234 1.31672 1.32843 1.33008 Alpha virt. eigenvalues -- 1.33514 1.34131 1.34790 1.35174 1.35856 Alpha virt. eigenvalues -- 1.36326 1.37613 1.38390 1.39347 1.40074 Alpha virt. eigenvalues -- 1.40753 1.42168 1.43166 1.43402 1.44131 Alpha virt. eigenvalues -- 1.44396 1.45226 1.47446 1.49088 1.49955 Alpha virt. eigenvalues -- 1.50429 1.52543 1.53163 1.53807 1.54057 Alpha virt. eigenvalues -- 1.56751 1.56862 1.57805 1.58627 1.59722 Alpha virt. eigenvalues -- 1.60341 1.60911 1.62500 1.63572 1.64733 Alpha virt. eigenvalues -- 1.65413 1.66241 1.66696 1.67757 1.68781 Alpha virt. eigenvalues -- 1.69549 1.70405 1.71095 1.71669 1.72552 Alpha virt. eigenvalues -- 1.73520 1.74119 1.75739 1.75951 1.77406 Alpha virt. eigenvalues -- 1.77806 1.78211 1.78894 1.79813 1.80129 Alpha virt. eigenvalues -- 1.80949 1.81715 1.82346 1.83944 1.85642 Alpha virt. eigenvalues -- 1.87112 1.87662 1.88833 1.90831 1.91759 Alpha virt. eigenvalues -- 1.94831 1.95996 1.97588 1.98106 1.98484 Alpha virt. eigenvalues -- 2.00679 2.02695 2.03520 2.06475 2.06956 Alpha virt. eigenvalues -- 2.09497 2.11357 2.12919 2.15001 2.16338 Alpha virt. eigenvalues -- 2.16937 2.18122 2.18610 2.20347 2.21502 Alpha virt. eigenvalues -- 2.23670 2.23769 2.28953 2.30234 2.32524 Alpha virt. eigenvalues -- 2.32911 2.34961 2.35628 2.37058 2.38687 Alpha virt. eigenvalues -- 2.40316 2.40534 2.42254 2.44579 2.46030 Alpha virt. eigenvalues -- 2.48813 2.51350 2.54038 2.54639 2.56772 Alpha virt. eigenvalues -- 2.58771 2.59730 2.61022 2.62827 2.63311 Alpha virt. eigenvalues -- 2.64428 2.64725 2.65366 2.66637 2.67273 Alpha virt. eigenvalues -- 2.74061 2.74767 2.75628 2.76213 2.77062 Alpha virt. eigenvalues -- 2.78274 2.79902 2.80752 2.81163 2.82039 Alpha virt. eigenvalues -- 2.82611 2.83189 2.83948 2.84918 2.85498 Alpha virt. eigenvalues -- 2.86875 2.87911 2.88932 2.90565 2.91406 Alpha virt. eigenvalues -- 2.94790 2.96158 2.98169 2.99958 3.01567 Alpha virt. eigenvalues -- 3.02455 3.04019 3.04104 3.06224 3.09312 Alpha virt. eigenvalues -- 3.10058 3.10803 3.10980 3.11880 3.12843 Alpha virt. eigenvalues -- 3.13753 3.15000 3.16003 3.17797 3.18703 Alpha virt. eigenvalues -- 3.19530 3.19806 3.22250 3.24500 3.26398 Alpha virt. eigenvalues -- 3.27976 3.28498 3.30012 3.30260 3.31969 Alpha virt. eigenvalues -- 3.32494 3.33097 3.34306 3.35399 3.36468 Alpha virt. eigenvalues -- 3.36929 3.37216 3.38140 3.39508 3.40893 Alpha virt. eigenvalues -- 3.42873 3.43201 3.43990 3.45075 3.45964 Alpha virt. eigenvalues -- 3.47203 3.49596 3.49877 3.52851 3.53365 Alpha virt. eigenvalues -- 3.54168 3.55357 3.55942 3.56622 3.56994 Alpha virt. eigenvalues -- 3.57315 3.58408 3.58761 3.58980 3.60293 Alpha virt. eigenvalues -- 3.60794 3.61115 3.62365 3.62593 3.63363 Alpha virt. eigenvalues -- 3.66441 3.67406 3.68035 3.68906 3.70043 Alpha virt. eigenvalues -- 3.71509 3.73907 3.74721 3.75443 3.76700 Alpha virt. eigenvalues -- 3.78375 3.78613 3.79327 3.80315 3.80701 Alpha virt. eigenvalues -- 3.81172 3.82533 3.84559 3.87523 3.88884 Alpha virt. eigenvalues -- 3.89528 3.90531 3.91731 3.93970 3.96400 Alpha virt. eigenvalues -- 3.96767 3.97837 4.01518 4.02631 4.03158 Alpha virt. eigenvalues -- 4.06545 4.09182 4.11144 4.12729 4.13577 Alpha virt. eigenvalues -- 4.15391 4.16728 4.18348 4.19822 4.22098 Alpha virt. eigenvalues -- 4.23748 4.28894 4.33513 4.45042 4.51685 Alpha virt. eigenvalues -- 4.52539 4.55652 4.60580 4.65095 4.69496 Alpha virt. eigenvalues -- 4.79038 4.79761 4.80993 4.81276 4.85437 Alpha virt. eigenvalues -- 4.93957 4.97121 4.98997 4.99625 5.03959 Alpha virt. eigenvalues -- 5.04303 5.08465 5.15596 5.17091 5.22252 Alpha virt. eigenvalues -- 5.23905 5.24126 5.29988 5.31441 5.37533 Alpha virt. eigenvalues -- 5.39901 5.42230 5.55762 5.63288 5.78312 Alpha virt. eigenvalues -- 6.05458 6.69207 6.73531 6.77588 6.79835 Alpha virt. eigenvalues -- 6.87553 6.88145 6.89006 6.90927 6.91159 Alpha virt. eigenvalues -- 6.91244 6.94343 6.94567 6.94750 6.96723 Alpha virt. eigenvalues -- 7.00438 7.01882 7.05103 7.12026 7.12473 Alpha virt. eigenvalues -- 7.20341 7.25099 7.31804 7.31972 7.40143 Alpha virt. eigenvalues -- 7.50030 23.62685 23.67521 23.88116 23.92876 Alpha virt. eigenvalues -- 23.95004 24.00139 24.00649 24.01762 24.02570 Alpha virt. eigenvalues -- 24.07838 24.10772 24.12345 24.13821 24.17886 Alpha virt. eigenvalues -- 24.20760 35.43598 49.90796 49.95316 49.95654 Alpha virt. eigenvalues -- 49.98948 50.01888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.862518 0.174157 -0.056689 -0.146074 -0.048029 -0.011549 2 O 0.174157 8.438710 0.506839 0.069233 -0.037824 -0.016365 3 C -0.056689 0.506839 7.910830 -0.030658 -0.046901 -1.873304 4 C -0.146074 0.069233 -0.030658 8.396210 0.439079 -1.120254 5 C -0.048029 -0.037824 -0.046901 0.439079 13.293043 0.056442 6 C -0.011549 -0.016365 -1.873304 -1.120254 0.056442 10.265988 7 C 0.005467 0.002519 -0.293205 0.032453 -2.517548 0.830518 8 C -0.001282 -0.000583 -0.032205 0.033801 0.188781 -0.615756 9 C 0.000358 -0.000017 0.029016 -0.011637 -0.039836 -0.240134 10 C 0.000022 0.000044 0.016694 0.038766 0.412055 -0.291927 11 C 0.000014 0.000002 0.003825 -0.000822 0.003399 0.106565 12 C 0.000004 0.000000 0.001144 0.000405 0.010956 0.008334 13 C -0.000005 -0.000002 -0.001658 -0.007043 -0.034147 -0.001658 14 C 0.000126 -0.000022 -0.007280 -0.047367 -0.461807 0.201720 15 H 0.000000 0.000000 0.000016 -0.000003 -0.002306 0.002145 16 H -0.000000 0.000000 -0.000000 -0.000001 -0.000010 -0.000022 17 N -0.000000 0.000000 -0.000003 -0.000008 0.000006 -0.000216 18 O -0.000000 0.000000 -0.000000 -0.000000 -0.000018 -0.000015 19 O -0.000000 0.000000 0.000000 0.000000 0.000005 -0.000049 20 H 0.000000 0.000000 0.000001 0.000001 0.000028 -0.000144 21 H -0.000000 0.000000 0.000001 -0.000119 0.002821 0.001228 22 H -0.000021 -0.000000 0.000856 -0.005150 0.064637 0.006756 23 H -0.000006 -0.000008 -0.001717 -0.011135 -0.033472 0.017857 24 C 0.037828 -0.025529 -0.441243 0.128381 -5.149406 -1.324078 25 C 0.097321 -0.472333 0.368194 -2.226696 -0.028448 -0.407072 26 H 0.000745 0.002652 -0.065473 0.029108 -0.008767 -0.003392 27 H 0.000075 -0.000420 0.024911 0.007553 -0.006458 -0.057376 28 H 0.000511 -0.000321 -0.038002 -0.053712 0.311923 0.062778 29 H 0.001623 -0.011298 -0.164482 0.437644 0.049532 0.042785 30 H 0.396490 -0.033883 0.018933 -0.007953 -0.001284 -0.000124 31 H 0.414439 -0.030429 -0.039533 0.024994 0.010019 -0.000860 32 H 0.413156 -0.030529 -0.035041 0.026125 0.007635 -0.001338 33 O 0.000071 -0.000005 0.040199 0.018673 0.150063 -0.172660 34 H -0.000009 -0.000001 -0.002652 -0.004964 0.003006 0.027175 35 H 0.000015 0.000002 -0.001028 -0.010013 -0.059701 0.022840 36 O -0.000057 -0.000004 -0.011432 -0.016911 -0.035871 0.055016 37 H 0.000014 0.000000 -0.006089 -0.028154 -0.063828 0.054843 7 8 9 10 11 12 1 C 0.005467 -0.001282 0.000358 0.000022 0.000014 0.000004 2 O 0.002519 -0.000583 -0.000017 0.000044 0.000002 0.000000 3 C -0.293205 -0.032205 0.029016 0.016694 0.003825 0.001144 4 C 0.032453 0.033801 -0.011637 0.038766 -0.000822 0.000405 5 C -2.517548 0.188781 -0.039836 0.412055 0.003399 0.010956 6 C 0.830518 -0.615756 -0.240134 -0.291927 0.106565 0.008334 7 C 7.717566 -0.155690 -0.518157 -0.892181 -0.082851 -0.308913 8 C -0.155690 8.556533 0.277186 2.072936 -0.636811 -0.666928 9 C -0.518157 0.277186 9.889627 -0.897461 -0.526310 -2.539483 10 C -0.892181 2.072936 -0.897461 13.379968 0.154989 -1.548598 11 C -0.082851 -0.636811 -0.526310 0.154989 9.090501 0.596770 12 C -0.308913 -0.666928 -2.539483 -1.548598 0.596770 11.376452 13 C 0.059406 -0.498164 -1.154459 -1.676059 -1.748832 0.436660 14 C 0.118130 -1.989374 0.689669 -3.825012 -0.826660 -1.025248 15 H -0.001458 -0.012499 -0.046555 0.010688 0.008169 0.020031 16 H 0.001124 0.005704 0.014370 -0.002229 -0.007286 -0.091569 17 N 0.001177 0.006371 -0.036717 -0.091081 -0.134226 0.182691 18 O 0.001214 0.004820 0.053925 0.061406 0.023201 -0.447794 19 O 0.001222 0.002955 0.044072 0.108997 0.123986 -0.414913 20 H -0.001333 -0.000287 0.021346 -0.014061 0.446204 -0.096910 21 H 0.000353 -0.014535 -0.096235 0.424698 -0.011062 0.031545 22 H -0.030734 0.329320 -0.065557 -0.076463 -0.005014 -0.000384 23 H 0.435602 -0.083164 -0.013056 -0.015346 -0.000124 -0.001236 24 C 1.655028 -0.262281 0.286609 -0.462682 -0.018408 -0.011796 25 C -0.188375 0.029094 0.094927 -0.081293 -0.002387 -0.001746 26 H 0.004393 0.000254 -0.000153 0.000003 -0.000004 -0.000000 27 H -0.009416 -0.016535 0.000052 0.000356 0.000653 0.000035 28 H 0.043505 -0.022264 -0.008039 0.006181 0.000503 0.000078 29 H 0.001152 -0.002056 -0.000146 -0.000145 0.000000 -0.000001 30 H -0.000050 -0.000008 -0.000000 -0.000000 0.000000 -0.000000 31 H 0.000172 -0.000167 0.000005 -0.000001 0.000000 -0.000000 32 H -0.000261 0.000155 -0.000004 -0.000001 -0.000000 0.000000 33 O -0.067016 0.021821 -0.150048 0.256718 -0.005963 -0.005060 34 H 0.010027 -0.004008 0.012289 -0.021274 -0.003432 -0.001383 35 H -0.033450 0.217266 -0.015861 0.041527 0.005877 0.004746 36 O 0.089058 -0.182320 0.145430 -0.211365 -0.026747 -0.027401 37 H 0.018386 0.007652 0.006424 -0.021538 -0.002768 -0.000142 13 14 15 16 17 18 1 C -0.000005 0.000126 0.000000 -0.000000 -0.000000 -0.000000 2 O -0.000002 -0.000022 0.000000 0.000000 0.000000 0.000000 3 C -0.001658 -0.007280 0.000016 -0.000000 -0.000003 -0.000000 4 C -0.007043 -0.047367 -0.000003 -0.000001 -0.000008 -0.000000 5 C -0.034147 -0.461807 -0.002306 -0.000010 0.000006 -0.000018 6 C -0.001658 0.201720 0.002145 -0.000022 -0.000216 -0.000015 7 C 0.059406 0.118130 -0.001458 0.001124 0.001177 0.001214 8 C -0.498164 -1.989374 -0.012499 0.005704 0.006371 0.004820 9 C -1.154459 0.689669 -0.046555 0.014370 -0.036717 0.053925 10 C -1.676059 -3.825012 0.010688 -0.002229 -0.091081 0.061406 11 C -1.748832 -0.826660 0.008169 -0.007286 -0.134226 0.023201 12 C 0.436660 -1.025248 0.020031 -0.091569 0.182691 -0.447794 13 C 9.374264 0.730169 -0.052879 0.438691 -0.023943 0.188294 14 C 0.730169 11.321092 0.412418 -0.008660 0.091751 0.084835 15 H -0.052879 0.412418 0.543472 -0.005693 -0.000363 0.000106 16 H 0.438691 -0.008660 -0.005693 0.522987 -0.012018 0.005964 17 N -0.023943 0.091751 -0.000363 -0.012018 6.440415 0.364680 18 O 0.188294 0.084835 0.000106 0.005964 0.364680 7.823916 19 O 0.082247 0.002321 0.000018 0.000153 0.367559 -0.064621 20 H -0.010190 0.002368 0.000073 -0.000259 -0.005970 0.000076 21 H 0.006650 0.005890 -0.000389 0.000076 -0.000451 0.000034 22 H 0.044157 0.063446 0.003492 -0.000019 0.000003 0.000000 23 H 0.006381 0.028111 0.000056 -0.000001 0.000004 -0.000000 24 C 0.028416 0.350515 0.001552 -0.000003 -0.000001 0.000008 25 C 0.003610 0.027289 0.000062 -0.000001 0.000004 0.000000 26 H 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000000 27 H -0.000110 -0.000433 0.000000 0.000000 0.000000 0.000000 28 H -0.000879 -0.002222 0.000022 0.000000 0.000000 0.000000 29 H 0.000002 0.000027 0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.000000 -0.000006 -0.000000 0.000000 -0.000000 -0.000000 32 H 0.000000 0.000003 0.000000 -0.000000 0.000000 0.000000 33 O -0.017407 -0.076749 0.000113 -0.000002 0.000116 -0.000001 34 H -0.000125 -0.001627 -0.000001 0.000000 0.000001 0.000000 35 H -0.012071 -0.022473 0.001324 -0.000000 0.000039 0.000001 36 O 0.023551 0.038619 -0.001909 -0.000006 -0.000105 0.000003 37 H 0.005841 0.016239 0.000155 -0.000001 0.000007 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 -0.000021 -0.000006 0.037828 2 O 0.000000 0.000000 0.000000 -0.000000 -0.000008 -0.025529 3 C 0.000000 0.000001 0.000001 0.000856 -0.001717 -0.441243 4 C 0.000000 0.000001 -0.000119 -0.005150 -0.011135 0.128381 5 C 0.000005 0.000028 0.002821 0.064637 -0.033472 -5.149406 6 C -0.000049 -0.000144 0.001228 0.006756 0.017857 -1.324078 7 C 0.001222 -0.001333 0.000353 -0.030734 0.435602 1.655028 8 C 0.002955 -0.000287 -0.014535 0.329320 -0.083164 -0.262281 9 C 0.044072 0.021346 -0.096235 -0.065557 -0.013056 0.286609 10 C 0.108997 -0.014061 0.424698 -0.076463 -0.015346 -0.462682 11 C 0.123986 0.446204 -0.011062 -0.005014 -0.000124 -0.018408 12 C -0.414913 -0.096910 0.031545 -0.000384 -0.001236 -0.011796 13 C 0.082247 -0.010190 0.006650 0.044157 0.006381 0.028416 14 C 0.002321 0.002368 0.005890 0.063446 0.028111 0.350515 15 H 0.000018 0.000073 -0.000389 0.003492 0.000056 0.001552 16 H 0.000153 -0.000259 0.000076 -0.000019 -0.000001 -0.000003 17 N 0.367559 -0.005970 -0.000451 0.000003 0.000004 -0.000001 18 O -0.064621 0.000076 0.000034 0.000000 -0.000000 0.000008 19 O 8.068918 0.001402 0.000099 0.000001 -0.000000 0.000005 20 H 0.001402 0.518543 -0.004948 0.000012 0.000028 0.000002 21 H 0.000099 -0.004948 0.508489 0.000044 0.000074 -0.002087 22 H 0.000001 0.000012 0.000044 0.558898 0.007925 -0.032137 23 H -0.000000 0.000028 0.000074 0.007925 0.554272 -0.004118 24 C 0.000005 0.000002 -0.002087 -0.032137 -0.004118 11.148599 25 C 0.000000 0.000000 0.000253 0.002178 -0.000837 -0.200845 26 H 0.000000 0.000000 0.000000 -0.000003 0.000010 -0.041678 27 H 0.000000 0.000000 0.000068 0.000355 0.000771 0.419766 28 H 0.000000 0.000000 0.000004 0.000111 0.001498 0.041832 29 H 0.000000 -0.000000 0.000000 0.000027 0.000012 -0.008889 30 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000192 31 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.001640 32 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.002521 33 O -0.000008 0.000083 -0.015690 -0.006275 -0.042605 -0.079777 34 H 0.000000 -0.000006 0.001615 0.000191 0.001292 -0.018072 35 H 0.000002 0.000016 -0.000144 -0.010473 0.000388 0.026348 36 O -0.000001 -0.000041 0.000439 0.003303 -0.002854 0.042674 37 H -0.000000 0.000001 -0.000024 0.000467 -0.000420 0.019706 25 26 27 28 29 30 1 C 0.097321 0.000745 0.000075 0.000511 0.001623 0.396490 2 O -0.472333 0.002652 -0.000420 -0.000321 -0.011298 -0.033883 3 C 0.368194 -0.065473 0.024911 -0.038002 -0.164482 0.018933 4 C -2.226696 0.029108 0.007553 -0.053712 0.437644 -0.007953 5 C -0.028448 -0.008767 -0.006458 0.311923 0.049532 -0.001284 6 C -0.407072 -0.003392 -0.057376 0.062778 0.042785 -0.000124 7 C -0.188375 0.004393 -0.009416 0.043505 0.001152 -0.000050 8 C 0.029094 0.000254 -0.016535 -0.022264 -0.002056 -0.000008 9 C 0.094927 -0.000153 0.000052 -0.008039 -0.000146 -0.000000 10 C -0.081293 0.000003 0.000356 0.006181 -0.000145 -0.000000 11 C -0.002387 -0.000004 0.000653 0.000503 0.000000 0.000000 12 C -0.001746 -0.000000 0.000035 0.000078 -0.000001 -0.000000 13 C 0.003610 0.000000 -0.000110 -0.000879 0.000002 0.000000 14 C 0.027289 -0.000003 -0.000433 -0.002222 0.000027 -0.000000 15 H 0.000062 0.000000 0.000000 0.000022 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000253 0.000000 0.000068 0.000004 0.000000 0.000000 22 H 0.002178 -0.000003 0.000355 0.000111 0.000027 0.000000 23 H -0.000837 0.000010 0.000771 0.001498 0.000012 0.000000 24 C -0.200845 -0.041678 0.419766 0.041832 -0.008889 -0.000192 25 C 8.956433 0.423913 -0.019919 -0.016898 -0.008497 0.004587 26 H 0.423913 0.551675 -0.005228 0.000098 -0.000233 -0.000045 27 H -0.019919 -0.005228 0.523985 -0.000307 0.000078 -0.000000 28 H -0.016898 0.000098 -0.000307 0.536037 -0.004299 -0.000001 29 H -0.008497 -0.000233 0.000078 -0.004299 0.555310 0.000113 30 H 0.004587 -0.000045 -0.000000 -0.000001 0.000113 0.519933 31 H -0.001778 0.000052 -0.000001 0.000020 -0.001179 -0.025110 32 H -0.002300 0.000057 -0.000001 0.000004 -0.000956 -0.025243 33 O 0.086686 -0.000079 0.008570 -0.000137 0.000013 -0.000000 34 H 0.017325 -0.000001 0.000372 0.000017 0.000000 0.000000 35 H 0.001233 -0.000001 0.000074 0.005051 0.000024 0.000000 36 O -0.002629 -0.000001 -0.000045 0.014125 0.000086 0.000000 37 H 0.000482 0.000000 -0.000002 0.004016 0.000030 0.000000 31 32 33 34 35 36 1 C 0.414439 0.413156 0.000071 -0.000009 0.000015 -0.000057 2 O -0.030429 -0.030529 -0.000005 -0.000001 0.000002 -0.000004 3 C -0.039533 -0.035041 0.040199 -0.002652 -0.001028 -0.011432 4 C 0.024994 0.026125 0.018673 -0.004964 -0.010013 -0.016911 5 C 0.010019 0.007635 0.150063 0.003006 -0.059701 -0.035871 6 C -0.000860 -0.001338 -0.172660 0.027175 0.022840 0.055016 7 C 0.000172 -0.000261 -0.067016 0.010027 -0.033450 0.089058 8 C -0.000167 0.000155 0.021821 -0.004008 0.217266 -0.182320 9 C 0.000005 -0.000004 -0.150048 0.012289 -0.015861 0.145430 10 C -0.000001 -0.000001 0.256718 -0.021274 0.041527 -0.211365 11 C 0.000000 -0.000000 -0.005963 -0.003432 0.005877 -0.026747 12 C -0.000000 0.000000 -0.005060 -0.001383 0.004746 -0.027401 13 C -0.000000 0.000000 -0.017407 -0.000125 -0.012071 0.023551 14 C -0.000006 0.000003 -0.076749 -0.001627 -0.022473 0.038619 15 H -0.000000 0.000000 0.000113 -0.000001 0.001324 -0.001909 16 H 0.000000 -0.000000 -0.000002 0.000000 -0.000000 -0.000006 17 N -0.000000 0.000000 0.000116 0.000001 0.000039 -0.000105 18 O -0.000000 0.000000 -0.000001 0.000000 0.000001 0.000003 19 O 0.000000 -0.000000 -0.000008 0.000000 0.000002 -0.000001 20 H 0.000000 0.000000 0.000083 -0.000006 0.000016 -0.000041 21 H 0.000000 -0.000000 -0.015690 0.001615 -0.000144 0.000439 22 H -0.000000 0.000000 -0.006275 0.000191 -0.010473 0.003303 23 H -0.000000 0.000000 -0.042605 0.001292 0.000388 -0.002854 24 C -0.001640 -0.002521 -0.079777 -0.018072 0.026348 0.042674 25 C -0.001778 -0.002300 0.086686 0.017325 0.001233 -0.002629 26 H 0.000052 0.000057 -0.000079 -0.000001 -0.000001 -0.000001 27 H -0.000001 -0.000001 0.008570 0.000372 0.000074 -0.000045 28 H 0.000020 0.000004 -0.000137 0.000017 0.005051 0.014125 29 H -0.001179 -0.000956 0.000013 0.000000 0.000024 0.000086 30 H -0.025110 -0.025243 -0.000000 0.000000 0.000000 0.000000 31 H 0.547848 -0.043311 0.000000 -0.000000 -0.000001 -0.000002 32 H -0.043311 0.547753 -0.000000 0.000000 -0.000000 -0.000002 33 O 0.000000 -0.000000 8.585273 0.192290 0.004293 -0.005389 34 H -0.000000 0.000000 0.192290 0.556822 0.000036 0.000071 35 H -0.000001 -0.000000 0.004293 0.000036 0.276570 0.028697 36 O -0.000002 -0.000002 -0.005389 0.000071 0.028697 8.716620 37 H -0.000000 -0.000000 0.000286 -0.000005 0.000739 0.223690 37 1 C 0.000014 2 O 0.000000 3 C -0.006089 4 C -0.028154 5 C -0.063828 6 C 0.054843 7 C 0.018386 8 C 0.007652 9 C 0.006424 10 C -0.021538 11 C -0.002768 12 C -0.000142 13 C 0.005841 14 C 0.016239 15 H 0.000155 16 H -0.000001 17 N 0.000007 18 O 0.000000 19 O -0.000000 20 H 0.000001 21 H -0.000024 22 H 0.000467 23 H -0.000420 24 C 0.019706 25 C 0.000482 26 H 0.000000 27 H -0.000002 28 H 0.004016 29 H 0.000030 30 H 0.000000 31 H -0.000000 32 H -0.000000 33 O 0.000286 34 H -0.000005 35 H 0.000739 36 O 0.223690 37 H 0.523937 Mulliken charges: 1 1 C -0.141233 2 O -0.534585 3 C 0.227136 4 C 0.046247 5 C -0.427768 6 C 0.375302 7 C 0.072165 8 C -0.557731 9 C 0.794559 10 C -0.857332 11 C -0.524951 12 C 0.519657 13 C -0.188707 14 C 0.110204 15 H 0.120140 16 H 0.138711 17 N -0.149721 18 O -0.100036 19 O -0.324371 20 H 0.143963 21 H 0.161304 22 H 0.146052 23 H 0.155819 24 C -0.099890 25 C -0.451538 26 H 0.112100 27 H 0.128575 28 H 0.118765 29 H 0.113723 30 H 0.153837 31 H 0.146469 32 H 0.146621 33 O -0.720398 34 H 0.235033 35 H 0.528108 36 O -0.856289 37 H 0.240058 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305694 2 O -0.534585 3 C 0.227136 4 C 0.159969 5 C -0.309003 6 C 0.375302 7 C 0.227984 8 C 0.116430 9 C 0.794559 10 C -0.696028 11 C -0.380988 12 C 0.519657 13 C -0.049996 14 C 0.230344 17 N -0.149721 18 O -0.100036 19 O -0.324371 24 C 0.028685 25 C -0.339438 33 O -0.485365 36 O -0.616230 APT charges: 1 1 C -1.261363 2 O -0.388860 3 C 0.754479 4 C -0.682719 5 C -1.047098 6 C -0.319733 7 C -0.221419 8 C -0.697725 9 C -0.697805 10 C -0.870974 11 C -0.887657 12 C 2.192393 13 C -0.829803 14 C -1.105209 15 H 0.308272 16 H 0.855402 17 N -1.363007 18 O 0.833093 19 O 0.279279 20 H 0.734276 21 H 0.205518 22 H 0.333223 23 H 0.340492 24 C -0.112150 25 C -0.263354 26 H 0.877919 27 H 0.266671 28 H 0.093006 29 H 0.708207 30 H 1.444198 31 H 0.010400 32 H 0.128157 33 O -1.201927 34 H 0.711839 35 H 0.376854 36 O -0.946854 37 H 0.443979 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321392 2 O -0.388860 3 C 0.754479 4 C 0.025488 5 C -0.954093 6 C -0.319733 7 C 0.119074 8 C 0.012352 9 C -0.697805 10 C -0.665456 11 C -0.153381 12 C 2.192393 13 C 0.025599 14 C -0.796937 17 N -1.363007 18 O 0.833093 19 O 0.279279 24 C 0.154522 25 C 0.614565 33 O -0.490088 36 O -0.502875 Electronic spatial extent (au): = 11219.1464 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.5397 Y= -1.4360 Z= -0.0661 Tot= 12.6219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -221.6024 YY= -149.8954 ZZ= -127.7029 XY= 5.3737 XZ= -13.2909 YZ= 9.1929 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2022 YY= 16.5048 ZZ= 38.6974 XY= 5.3737 XZ= -13.2909 YZ= 9.1929 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -734.2100 YYY= 33.0782 ZZZ= 8.0288 XYY= -38.3978 XXY= -138.4981 XXZ= -27.1091 XZZ= 3.7490 YZZ= -8.2044 YYZ= -2.4685 XYZ= 5.9314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17708.4084 YYYY= -1465.6884 ZZZZ= -379.4338 XXXY= 476.8910 XXXZ= -497.0086 YYYX= -34.4919 YYYZ= 101.7088 ZZZX= -21.2438 ZZZY= 3.4267 XXYY= -2331.5263 XXZZ= -2361.1883 YYZZ= -281.4724 XXYZ= -96.9097 YYXZ= -8.7076 ZZXY= -0.5535 N-N= 1.514905105598D+03 E-N=-5.412846231969D+03 KE= 1.006598001655D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 736.492 5.235 452.900 12.984 30.605 271.407 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 0.027768765 0.018434229 -0.001987470 2 8 0.033605311 -0.001508977 0.004340203 3 6 -0.041125138 -0.024718071 0.002304697 4 6 -0.003068469 -0.002349639 0.000425265 5 6 -0.000616559 0.004489921 -0.003267384 6 6 0.004308251 0.004256399 -0.001551162 7 6 0.009508281 0.007638847 0.003195440 8 6 -0.000036306 0.039822915 -0.006511992 9 6 -0.007203323 -0.000391593 -0.000318838 10 6 0.011991034 -0.002020231 0.000746124 11 6 -0.003707897 0.009830899 0.007281129 12 6 0.030634169 0.005205238 0.006486544 13 6 -0.000052010 -0.009757649 -0.007456111 14 6 0.009911780 0.001048124 -0.000026724 15 1 0.003444111 0.002061173 0.001582832 16 1 -0.001619510 0.002837811 0.002334489 17 7 0.036894284 0.031801902 0.027064038 18 8 -0.034658191 0.042254226 0.029572396 19 8 -0.058376265 -0.079299455 -0.065239205 20 1 -0.000518083 -0.003474265 -0.002995581 21 1 0.002371383 -0.001566582 -0.000091589 22 1 0.001003520 -0.003244287 0.002808279 23 1 -0.001505521 0.002586014 -0.004498793 24 6 -0.001380876 -0.008777101 0.002623245 25 6 -0.010281893 0.002884175 -0.002151428 26 1 0.000669233 -0.002444964 0.000751495 27 1 -0.002620961 -0.000222044 0.000272083 28 1 -0.006063589 0.006018648 -0.001648600 29 1 0.003118437 0.003401894 -0.000643114 30 1 0.003682179 0.009382810 -0.002227221 31 1 -0.000408585 -0.000458951 -0.000740599 32 1 -0.000592407 -0.000036031 0.000775318 33 8 -0.033139673 0.044443760 0.044300612 34 1 0.025063981 -0.073557443 -0.047684762 35 1 0.005464349 -0.029756435 0.018155771 36 8 -0.019956381 0.020774474 0.050514764 37 1 0.017492569 -0.015589743 -0.056494151 ------------------------------------------------------------------- Cartesian Forces: Max 0.079299455 RMS 0.021485122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.117957510 RMS 0.015696196 Search for a saddle point. Step number 1 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05559 -0.01618 -0.00193 0.00031 0.00130 Eigenvalues --- 0.00139 0.00319 0.00510 0.00882 0.00937 Eigenvalues --- 0.01412 0.01523 0.01593 0.01669 0.01717 Eigenvalues --- 0.01730 0.01870 0.01883 0.02035 0.02089 Eigenvalues --- 0.02175 0.02189 0.02264 0.02352 0.02476 Eigenvalues --- 0.02596 0.02644 0.02667 0.02704 0.02766 Eigenvalues --- 0.02862 0.03101 0.03820 0.04942 0.05070 Eigenvalues --- 0.06335 0.06989 0.07375 0.07522 0.08130 Eigenvalues --- 0.08413 0.08490 0.09760 0.10164 0.10388 Eigenvalues --- 0.10695 0.10980 0.11141 0.11306 0.11434 Eigenvalues --- 0.11756 0.11912 0.12324 0.12693 0.13135 Eigenvalues --- 0.14808 0.15243 0.15466 0.15716 0.16758 Eigenvalues --- 0.17297 0.17595 0.18804 0.19006 0.19317 Eigenvalues --- 0.19510 0.19601 0.20112 0.20808 0.22967 Eigenvalues --- 0.23930 0.24092 0.26111 0.27350 0.28028 Eigenvalues --- 0.28653 0.28915 0.29059 0.30650 0.32732 Eigenvalues --- 0.33043 0.33483 0.33763 0.33839 0.34313 Eigenvalues --- 0.34632 0.34743 0.34787 0.35067 0.35231 Eigenvalues --- 0.35611 0.36045 0.36473 0.38065 0.38977 Eigenvalues --- 0.40316 0.40613 0.42213 0.42659 0.42957 Eigenvalues --- 0.43634 0.44481 0.46683 0.47864 0.48099 Eigenvectors required to have negative eigenvalues: R16 R37 R19 A59 R14 1 -0.64510 0.55951 -0.36853 -0.19408 0.12551 D35 A25 D33 D26 D39 1 -0.09739 0.09236 0.08437 0.08400 0.08012 RFO step: Lambda0=6.614387253D-04 Lambda=-1.53161431D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.03941079 RMS(Int)= 0.00054460 Iteration 2 RMS(Cart)= 0.00079667 RMS(Int)= 0.00001408 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83458 -0.03789 0.00000 -0.02909 -0.02909 2.80549 R2 2.05980 -0.00273 0.00000 -0.00140 -0.00140 2.05839 R3 2.05982 0.00062 0.00000 0.00084 0.00084 2.06065 R4 2.05982 0.00063 0.00000 0.00084 0.00084 2.06066 R5 2.83460 -0.06632 0.00000 -0.05881 -0.05881 2.77579 R6 2.64090 -0.00752 0.00000 -0.00208 -0.00208 2.63882 R7 2.63732 -0.01197 0.00000 -0.00240 -0.00241 2.63492 R8 2.64062 -0.00601 0.00000 -0.00158 -0.00158 2.63904 R9 2.05618 -0.00445 0.00000 -0.00275 -0.00275 2.05343 R10 2.66204 -0.00673 0.00000 -0.00383 -0.00383 2.65821 R11 2.06918 -0.00857 0.00000 -0.00635 -0.00635 2.06284 R12 2.85519 -0.00738 0.00000 0.00025 0.00025 2.85544 R13 2.64849 -0.00466 0.00000 -0.00055 -0.00055 2.64794 R14 2.74738 -0.01436 0.00000 -0.00916 -0.00916 2.73822 R15 2.06220 -0.00437 0.00000 -0.00116 -0.00116 2.06105 R16 3.93986 -0.02921 0.00000 -0.13236 -0.13236 3.80751 R17 2.81468 -0.01100 0.00000 -0.02500 -0.02500 2.78968 R18 2.06815 -0.00237 0.00000 -0.00180 -0.00180 2.06635 R19 2.44156 0.02592 0.00000 0.11643 0.11643 2.55799 R20 2.65958 0.00084 0.00000 0.00658 0.00659 2.66617 R21 2.66436 0.00139 0.00000 0.00619 0.00619 2.67056 R22 2.64133 -0.01585 0.00000 -0.01087 -0.01087 2.63045 R23 2.04914 -0.00246 0.00000 -0.00249 -0.00249 2.04665 R24 2.63873 -0.00379 0.00000 0.00414 0.00414 2.64287 R25 2.05601 -0.00434 0.00000 -0.00281 -0.00281 2.05320 R26 2.64427 -0.00440 0.00000 0.00342 0.00341 2.64769 R27 2.87239 -0.05671 0.00000 -0.06171 -0.06171 2.81069 R28 2.63340 -0.01569 0.00000 -0.01016 -0.01016 2.62323 R29 2.05550 -0.00396 0.00000 -0.00244 -0.00244 2.05306 R30 2.05695 -0.00386 0.00000 -0.00172 -0.00172 2.05523 R31 2.37727 -0.06213 0.00000 -0.00788 -0.00788 2.36939 R32 2.79680 -0.11796 0.00000 -0.11764 -0.11764 2.67916 R33 2.64154 -0.00762 0.00000 -0.00397 -0.00397 2.63757 R34 2.04643 -0.00143 0.00000 -0.00140 -0.00140 2.04502 R35 2.05523 -0.00249 0.00000 -0.00140 -0.00140 2.05384 R36 2.12463 -0.09062 0.00000 -0.08237 -0.08237 2.04226 R37 2.46993 -0.00755 0.00000 -0.14822 -0.14822 2.32171 R38 1.98000 -0.06116 0.00000 -0.04014 -0.04014 1.93986 A1 1.91064 -0.01652 0.00000 -0.01173 -0.01173 1.89891 A2 1.91064 0.00337 0.00000 0.00441 0.00440 1.91504 A3 1.91063 0.00339 0.00000 0.00444 0.00443 1.91506 A4 1.91063 0.00399 0.00000 0.00126 0.00126 1.91189 A5 1.91064 0.00399 0.00000 0.00124 0.00124 1.91188 A6 1.91062 0.00178 0.00000 0.00039 0.00038 1.91100 A7 2.09440 -0.02366 0.00000 -0.00932 -0.00932 2.08508 A8 2.10113 0.01154 0.00000 0.01403 0.01403 2.11516 A9 2.10115 -0.01959 0.00000 -0.01450 -0.01450 2.08665 A10 2.08089 0.00805 0.00000 0.00047 0.00046 2.08136 A11 2.11005 -0.00551 0.00000 -0.00312 -0.00311 2.10693 A12 2.08992 0.00417 0.00000 0.00346 0.00346 2.09338 A13 2.08321 0.00134 0.00000 -0.00034 -0.00034 2.08287 A14 2.09388 0.00182 0.00000 0.00584 0.00584 2.09972 A15 2.09857 -0.00237 0.00000 -0.00702 -0.00702 2.09155 A16 2.09046 0.00056 0.00000 0.00132 0.00131 2.09177 A17 2.07506 0.00707 0.00000 0.00930 0.00930 2.08436 A18 2.07423 -0.00192 0.00000 -0.00636 -0.00636 2.06788 A19 2.13359 -0.00515 0.00000 -0.00294 -0.00294 2.13064 A20 2.06341 0.00799 0.00000 0.00448 0.00446 2.06787 A21 1.98269 -0.00139 0.00000 -0.00511 -0.00508 1.97761 A22 1.91056 -0.00929 0.00000 -0.01039 -0.01039 1.90017 A23 1.98580 -0.00057 0.00000 -0.00246 -0.00247 1.98333 A24 1.91139 -0.00256 0.00000 -0.00326 -0.00327 1.90813 A25 1.53518 0.00301 0.00000 0.01942 0.01943 1.55461 A26 2.11247 -0.00020 0.00000 0.00433 0.00435 2.11682 A27 1.98722 -0.00074 0.00000 0.00153 0.00147 1.98869 A28 1.68460 0.00922 0.00000 0.01824 0.01827 1.70287 A29 1.97705 0.00046 0.00000 0.00261 0.00256 1.97961 A30 1.80872 -0.00641 0.00000 -0.02225 -0.02228 1.78644 A31 1.82938 -0.00214 0.00000 -0.00871 -0.00878 1.82060 A32 2.15212 -0.00017 0.00000 0.00486 0.00486 2.15698 A33 2.08021 -0.00322 0.00000 -0.00065 -0.00066 2.07955 A34 2.05045 0.00338 0.00000 -0.00434 -0.00434 2.04612 A35 2.11199 -0.00089 0.00000 0.00253 0.00253 2.11452 A36 2.07084 0.00178 0.00000 0.00140 0.00139 2.07223 A37 2.09831 -0.00088 0.00000 -0.00374 -0.00375 2.09456 A38 2.10688 -0.00798 0.00000 -0.00070 -0.00070 2.10618 A39 2.08419 0.00558 0.00000 0.00334 0.00334 2.08753 A40 2.09201 0.00240 0.00000 -0.00264 -0.00264 2.08936 A41 2.07684 0.01439 0.00000 0.00076 0.00076 2.07759 A42 2.10411 -0.00620 0.00000 0.00109 0.00109 2.10520 A43 2.10220 -0.00818 0.00000 -0.00184 -0.00184 2.10036 A44 2.09910 -0.00855 0.00000 -0.00104 -0.00105 2.09805 A45 2.09526 0.00362 0.00000 -0.00174 -0.00174 2.09352 A46 2.08881 0.00493 0.00000 0.00278 0.00278 2.09159 A47 2.12094 -0.00035 0.00000 0.00281 0.00282 2.12376 A48 2.07578 0.00215 0.00000 -0.00155 -0.00155 2.07423 A49 2.08643 -0.00180 0.00000 -0.00126 -0.00126 2.08517 A50 2.09439 0.00463 0.00000 0.00426 0.00426 2.09865 A51 2.09439 -0.01096 0.00000 -0.00786 -0.00786 2.08653 A52 2.09440 0.00633 0.00000 0.00360 0.00360 2.09800 A53 2.10790 0.00250 0.00000 0.00398 0.00397 2.11187 A54 2.05405 0.00098 0.00000 0.00090 0.00090 2.05495 A55 2.12115 -0.00347 0.00000 -0.00493 -0.00493 2.11622 A56 2.09939 -0.00493 0.00000 -0.00081 -0.00081 2.09858 A57 2.09646 0.00156 0.00000 -0.00142 -0.00142 2.09503 A58 2.08734 0.00338 0.00000 0.00223 0.00223 2.08957 A59 2.10795 -0.02118 0.00000 -0.04480 -0.04480 2.06316 A60 1.81942 -0.00070 0.00000 0.00095 0.00095 1.82038 A61 3.38431 -0.00607 0.00000 -0.02144 -0.02145 3.36287 A62 3.12972 -0.00512 0.00000 -0.00476 -0.00477 3.12496 D1 -3.14159 0.00001 0.00000 0.00047 0.00047 -3.14112 D2 -1.04719 -0.00316 0.00000 -0.00248 -0.00249 -1.04968 D3 1.04719 0.00317 0.00000 0.00342 0.00343 1.05063 D4 -0.00001 0.00006 0.00000 -0.00113 -0.00113 -0.00114 D5 3.13655 0.00019 0.00000 -0.00139 -0.00139 3.13516 D6 3.13929 0.00009 0.00000 -0.00076 -0.00076 3.13853 D7 0.00120 0.00002 0.00000 -0.00090 -0.00090 0.00030 D8 0.00267 0.00005 0.00000 -0.00046 -0.00046 0.00221 D9 -3.13542 -0.00002 0.00000 -0.00061 -0.00060 -3.13602 D10 3.13971 -0.00023 0.00000 0.00025 0.00025 3.13995 D11 -0.00454 -0.00008 0.00000 -0.00095 -0.00095 -0.00549 D12 -0.00686 -0.00010 0.00000 0.00003 0.00003 -0.00683 D13 3.13208 0.00005 0.00000 -0.00117 -0.00117 3.13091 D14 0.00405 0.00009 0.00000 0.00106 0.00105 0.00510 D15 -3.11230 -0.00032 0.00000 -0.00530 -0.00529 -3.11759 D16 -3.14103 0.00016 0.00000 0.00120 0.00120 -3.13983 D17 0.02581 -0.00025 0.00000 -0.00516 -0.00514 0.02066 D18 3.10917 -0.00023 0.00000 -0.00136 -0.00136 3.10781 D19 -0.00650 -0.00013 0.00000 -0.00115 -0.00115 -0.00765 D20 -0.05755 0.00013 0.00000 0.00485 0.00486 -0.05269 D21 3.10996 0.00023 0.00000 0.00506 0.00507 3.11503 D22 1.01001 0.00369 0.00000 -0.03956 -0.03956 0.97045 D23 -1.38479 -0.00337 0.00000 -0.03448 -0.03448 -1.41927 D24 -3.06904 -0.00185 0.00000 -0.05003 -0.05003 -3.11907 D25 -2.15843 0.00364 0.00000 -0.03982 -0.03982 -2.19825 D26 1.72996 -0.00342 0.00000 -0.03474 -0.03474 1.69522 D27 0.04571 -0.00190 0.00000 -0.05029 -0.05029 -0.00458 D28 0.00234 0.00006 0.00000 0.00071 0.00071 0.00305 D29 -3.12538 -0.00016 0.00000 0.00470 0.00471 -3.12067 D30 -3.11242 -0.00003 0.00000 0.00074 0.00074 -3.11168 D31 0.04304 -0.00025 0.00000 0.00473 0.00474 0.04778 D32 3.13368 -0.00547 0.00000 0.00088 0.00087 3.13455 D33 0.68339 -0.00495 0.00000 -0.01235 -0.01236 0.67104 D34 -1.22580 -0.00703 0.00000 -0.01224 -0.01223 -1.23803 D35 -0.75597 0.00128 0.00000 -0.00527 -0.00528 -0.76125 D36 3.07693 0.00180 0.00000 -0.01850 -0.01851 3.05842 D37 1.16773 -0.00028 0.00000 -0.01839 -0.01838 1.14936 D38 0.92994 0.00332 0.00000 0.01480 0.01479 0.94474 D39 -1.52034 0.00384 0.00000 0.00156 0.00156 -1.51878 D40 2.85365 0.00176 0.00000 0.00168 0.00169 2.85534 D41 1.09348 -0.00143 0.00000 0.02498 0.02493 1.11840 D42 -2.90148 -0.00014 0.00000 0.02025 0.02027 -2.88121 D43 -0.90229 0.00005 0.00000 0.02447 0.02450 -0.87779 D44 -0.04921 0.00386 0.00000 0.03305 0.03303 -0.01618 D45 3.06112 0.00381 0.00000 0.02803 0.02800 3.08911 D46 2.40474 0.00291 0.00000 0.04581 0.04579 2.45053 D47 -0.76812 0.00287 0.00000 0.04079 0.04077 -0.72736 D48 -1.90619 -0.00305 0.00000 0.02404 0.02409 -1.88210 D49 1.20413 -0.00309 0.00000 0.01902 0.01906 1.22320 D50 -0.42643 -0.00086 0.00000 0.03115 0.03122 -0.39521 D51 1.72949 0.00092 0.00000 0.03664 0.03660 1.76609 D52 -2.51274 -0.00162 0.00000 0.03236 0.03233 -2.48042 D53 3.09291 -0.00010 0.00000 -0.00354 -0.00354 3.08936 D54 -0.11736 0.00004 0.00000 -0.00059 -0.00059 -0.11795 D55 -0.01792 0.00006 0.00000 0.00134 0.00134 -0.01658 D56 3.05500 0.00020 0.00000 0.00429 0.00430 3.05930 D57 -3.10410 0.00007 0.00000 0.00354 0.00353 -3.10057 D58 0.02919 0.00007 0.00000 0.00397 0.00397 0.03316 D59 0.00803 -0.00003 0.00000 -0.00103 -0.00102 0.00701 D60 3.14133 -0.00003 0.00000 -0.00059 -0.00058 3.14075 D61 0.01211 -0.00011 0.00000 -0.00062 -0.00062 0.01149 D62 3.13750 -0.00012 0.00000 -0.00103 -0.00103 3.13647 D63 -3.05973 -0.00035 0.00000 -0.00382 -0.00382 -3.06355 D64 0.06566 -0.00037 0.00000 -0.00424 -0.00424 0.06142 D65 0.00417 0.00005 0.00000 -0.00046 -0.00046 0.00371 D66 3.13596 0.00002 0.00000 -0.00008 -0.00008 3.13588 D67 -3.12115 0.00004 0.00000 -0.00010 -0.00010 -3.12125 D68 0.01064 0.00001 0.00000 0.00028 0.00028 0.01092 D69 -0.01400 0.00003 0.00000 0.00080 0.00080 -0.01320 D70 3.13373 0.00004 0.00000 0.00098 0.00098 3.13471 D71 3.13739 0.00005 0.00000 0.00040 0.00040 3.13779 D72 0.00193 0.00005 0.00000 0.00058 0.00058 0.00251 D73 -3.14159 -0.00004 0.00000 0.00036 0.00036 -3.14122 D74 0.00001 0.00011 0.00000 0.00053 0.00054 0.00055 D75 -0.00994 0.00006 0.00000 0.00077 0.00077 -0.00917 D76 3.13166 0.00021 0.00000 0.00094 0.00094 3.13260 D77 0.00787 -0.00012 0.00000 -0.00009 -0.00009 0.00778 D78 -3.12538 -0.00014 0.00000 -0.00052 -0.00053 -3.12590 D79 -3.13984 -0.00014 0.00000 -0.00028 -0.00028 -3.14012 D80 0.01010 -0.00015 0.00000 -0.00071 -0.00071 0.00938 D81 0.00438 0.00003 0.00000 -0.00017 -0.00017 0.00420 D82 -3.13457 -0.00011 0.00000 0.00103 0.00103 -3.13355 D83 3.13156 0.00030 0.00000 -0.00427 -0.00426 3.12730 D84 -0.00739 0.00016 0.00000 -0.00307 -0.00306 -0.01045 Item Value Threshold Converged? Maximum Force 0.117958 0.000450 NO RMS Force 0.015696 0.000300 NO Maximum Displacement 0.216812 0.001800 NO RMS Displacement 0.039294 0.001200 NO Predicted change in Energy=-4.333428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.100246 -1.266989 0.050627 2 8 0 -6.469943 0.048432 -0.225816 3 6 0 -5.013320 0.191926 -0.102233 4 6 0 -4.209566 -0.886839 0.272189 5 6 0 -2.825193 -0.740300 0.383126 6 6 0 -2.219981 0.502794 0.124011 7 6 0 -0.725669 0.650455 0.292690 8 6 0 0.144331 -0.250138 -0.436451 9 6 0 1.613248 -0.155260 -0.324397 10 6 0 2.275095 0.807639 0.466400 11 6 0 3.662076 0.812769 0.584091 12 6 0 4.439078 -0.132742 -0.092821 13 6 0 3.801732 -1.086208 -0.897659 14 6 0 2.417771 -1.096917 -1.004951 15 1 0 1.934701 -1.851546 -1.621404 16 1 0 4.391329 -1.823582 -1.435232 17 7 0 5.921465 -0.121620 0.028076 18 8 0 6.611261 -0.972384 -0.582221 19 8 0 6.549572 0.857566 0.838440 20 1 0 4.146061 1.568918 1.196049 21 1 0 1.688716 1.587637 0.936228 22 1 0 -0.200582 -0.477689 -1.448837 23 1 0 -0.421848 0.809247 1.328070 24 6 0 -3.035947 1.577362 -0.254062 25 6 0 -4.418531 1.424518 -0.368924 26 1 0 -5.030911 2.270079 -0.670989 27 1 0 -2.555800 2.522909 -0.469731 28 1 0 -2.208227 -1.598813 0.654993 29 1 0 -4.660778 -1.853785 0.477581 30 1 0 -8.176340 -1.177636 -0.092604 31 1 0 -6.702192 -2.016877 -0.633703 32 1 0 -6.892658 -1.565792 1.078591 33 8 0 -0.208600 2.554311 -0.116669 34 1 0 -0.589503 3.336308 0.524691 35 1 0 -0.128172 -1.372171 0.270021 36 8 0 -0.105014 -2.419748 0.911502 37 1 0 -0.417684 -2.148756 1.850950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.484599 0.000000 3 C 2.550894 1.468882 0.000000 4 C 2.923976 2.496407 1.396405 0.000000 5 C 4.320189 3.778507 2.427451 1.396520 0.000000 6 C 5.191773 4.288474 2.819675 2.431355 1.406664 7 C 6.661112 5.798963 4.330146 3.808048 2.519996 8 C 7.331788 6.624359 5.187339 4.456902 3.119300 9 C 8.792131 8.086358 6.639375 5.898838 4.532397 10 C 9.611137 8.805183 7.336446 6.705207 5.330664 11 C 10.974405 10.193036 8.724620 8.059076 6.673610 12 C 11.595822 10.911336 9.457976 8.689127 7.305154 13 C 10.944635 10.355969 8.942676 8.098715 6.758416 14 C 9.577881 8.995018 7.595863 6.752541 5.435311 15 H 9.206935 8.729011 7.399909 6.501413 5.282954 16 H 11.600597 11.087577 9.710127 8.818626 7.520513 17 N 13.072005 12.395176 10.940055 10.162821 8.775697 18 O 13.729264 13.125814 11.692599 10.854843 9.488541 19 O 13.836614 13.087976 11.620172 10.914331 9.520856 20 H 11.654775 10.818185 9.352855 8.757897 7.388621 21 H 9.283267 8.383509 6.924139 6.430685 5.108874 22 H 7.104699 6.409171 5.042239 4.381928 3.211485 23 H 7.109404 6.290697 4.848553 4.282336 3.011658 24 C 4.970080 3.759089 2.419191 2.779677 2.412879 25 C 3.822543 2.474346 1.394339 2.407709 2.791190 26 H 4.160977 2.684159 2.154649 3.395633 3.877981 27 H 5.940209 4.637138 3.407043 3.861576 3.383559 28 H 4.940365 4.653113 3.413017 2.158426 1.091606 29 H 2.545117 2.717771 2.155320 1.086629 2.148987 30 H 1.089256 2.105416 3.446809 3.994112 5.390024 31 H 1.090452 2.117973 2.830823 2.882848 4.206508 32 H 1.090452 2.117990 2.831224 2.882749 4.208251 33 O 7.881948 6.745055 5.354102 5.291545 4.236840 34 H 7.987794 6.778862 5.463545 5.568086 4.651568 35 H 6.976317 6.517824 5.142921 4.110149 2.772359 36 O 7.141654 6.920818 5.651545 4.427852 3.240231 37 H 6.976769 6.765385 5.514851 4.296893 3.151881 6 7 8 9 10 6 C 0.000000 7 C 1.511034 0.000000 8 C 2.543815 1.449004 0.000000 9 C 3.915067 2.549609 1.476237 0.000000 10 C 4.518392 3.009895 2.544442 1.410877 0.000000 11 C 5.908160 4.400406 3.813897 2.441337 1.391975 12 C 6.692831 5.237998 4.310071 2.835392 2.424844 13 C 6.311082 4.993024 3.779988 2.446376 2.788894 14 C 5.034121 3.823401 2.491738 1.413198 2.410926 15 H 5.084366 4.123268 2.678442 2.159386 3.397949 16 H 7.180019 5.940559 4.637918 3.425637 3.875303 17 N 8.165919 6.697053 5.797205 4.322742 3.788359 18 O 8.981411 7.565026 6.508769 5.070926 4.803168 19 O 8.805755 7.298621 6.624158 5.171585 4.290927 20 H 6.543116 5.039185 4.689122 3.420480 2.147661 21 H 4.136967 2.668653 2.765283 2.152338 1.083040 22 H 2.741016 2.140406 1.093466 2.158311 3.383663 23 H 2.185624 1.090658 2.134570 2.793302 2.831250 24 C 1.401227 2.548623 3.672491 4.962050 5.414675 25 C 2.434375 3.830683 4.860940 6.235386 6.773694 26 H 3.414184 4.699677 5.761044 7.081472 7.537248 27 H 2.132175 2.727040 3.870608 4.957285 5.211146 28 H 2.167679 2.718171 2.923133 4.200801 5.091832 29 H 3.411154 4.668028 5.147447 6.549165 7.428972 30 H 6.192656 7.681332 8.379263 9.845558 10.652994 31 H 5.197412 6.609969 7.073553 8.526889 9.475220 32 H 5.198479 6.600087 7.317479 8.735469 9.489765 33 O 2.883106 2.014846 2.844601 3.271706 3.091856 34 H 3.293600 2.699291 3.784825 4.214749 3.821451 35 H 2.812912 2.109155 1.353632 2.206071 3.250512 36 O 3.692489 3.192850 2.566390 3.099642 4.034732 37 H 3.641608 3.218480 3.025362 3.582017 4.231821 11 12 13 14 15 11 C 0.000000 12 C 1.398547 0.000000 13 C 2.412716 1.401096 0.000000 14 C 2.778534 2.418118 1.388155 0.000000 15 H 3.866085 3.400405 2.143678 1.087583 0.000000 16 H 3.399974 2.159464 1.086430 2.146652 2.463831 17 N 2.507404 1.487351 2.506129 3.780770 4.648410 18 O 3.639333 2.379683 2.829471 4.216582 4.870630 19 O 2.899022 2.510407 3.787204 4.928475 5.889580 20 H 1.086506 2.154691 3.398804 3.864979 4.952548 21 H 2.149086 3.403400 3.870067 3.392127 4.293014 22 H 4.551725 4.846050 4.085658 2.726949 2.544935 23 H 4.151139 5.151201 5.136657 4.140034 4.618716 24 C 6.793425 7.669841 7.366320 6.120347 6.191477 25 C 8.159576 8.997695 8.611389 7.314177 7.257056 26 H 8.903202 9.787161 9.451541 8.181141 8.149285 27 H 6.534302 7.491519 7.323050 6.174626 6.373916 28 H 6.346749 6.848011 6.228411 4.940362 4.733890 29 H 8.740238 9.278724 8.607818 7.271630 6.921422 30 H 12.023632 12.658616 12.005443 10.633630 10.248148 31 H 10.812399 11.312401 10.548376 9.173760 8.694758 32 H 10.830720 11.481902 10.886025 9.552229 9.235469 33 O 4.301880 5.368588 5.472302 4.584576 5.125383 34 H 4.944462 6.140216 6.392548 5.571085 6.155580 35 H 4.386182 4.746326 4.109671 2.860620 2.839495 36 O 4.974670 5.185348 4.507112 3.433238 3.301349 37 H 5.198077 5.606308 5.146584 4.159609 4.204675 16 17 18 19 20 16 H 0.000000 17 N 2.716479 0.000000 18 O 2.525918 1.253826 0.000000 19 O 4.125063 1.417749 2.317499 0.000000 20 H 4.300331 2.715537 3.962029 2.531950 0.000000 21 H 4.956243 4.654295 5.752464 4.916348 2.471113 22 H 4.785107 6.307734 6.884544 7.251145 5.484280 23 H 6.142825 6.541721 7.502535 6.988759 4.632528 24 C 8.253848 9.121479 9.983863 9.674391 7.326946 25 C 9.449909 10.462488 11.289240 11.048911 8.707596 26 H 10.301492 11.232251 12.085595 11.763552 9.391181 27 H 8.251471 8.894120 9.811459 9.348394 6.971360 28 H 6.926305 8.286557 8.927849 9.097609 7.120691 29 H 9.252048 10.732489 11.356007 11.539219 9.475838 30 H 12.655678 14.137816 14.797127 14.895011 12.690380 31 H 11.124119 12.782279 13.354461 13.639606 11.571107 32 H 11.563482 12.937966 13.618599 13.661035 11.475780 33 O 6.485669 6.690236 7.691867 7.033069 4.653741 34 H 7.434679 7.388951 8.464106 7.563662 5.099015 35 H 4.851551 6.182275 6.804859 7.063079 5.270351 36 O 5.106826 6.510014 7.030961 7.418197 5.836272 37 H 5.833639 6.900504 7.530620 7.655443 5.922649 21 22 23 24 25 21 H 0.000000 22 H 3.677438 0.000000 23 H 2.283399 3.068611 0.000000 24 C 4.872304 3.700003 3.150660 0.000000 25 C 6.247279 4.751389 4.385410 1.395740 0.000000 26 H 6.942785 5.611360 5.231991 2.152572 1.086843 27 H 4.568082 3.938184 3.274519 1.082180 2.164807 28 H 5.041699 3.116674 3.072937 3.405817 3.882574 29 H 7.236700 5.049562 5.077756 3.866283 3.394485 30 H 10.296823 8.120469 8.130078 5.834357 4.579158 31 H 9.266312 6.730860 7.160884 5.148207 4.138649 32 H 9.143542 7.235727 6.897422 5.150689 4.142289 33 O 2.375471 3.311761 2.275521 2.994528 4.366186 34 H 2.901293 4.311919 2.656984 3.112143 4.372064 35 H 3.536295 1.939023 2.442192 4.174873 5.161094 36 O 4.390583 3.058092 3.271135 5.091738 5.918133 37 H 4.385689 3.705157 3.003865 5.017004 5.805420 26 27 28 29 30 26 H 0.000000 27 H 2.496118 0.000000 28 H 4.969316 4.286538 0.000000 29 H 4.296798 4.948109 2.472143 0.000000 30 H 4.702658 6.739935 6.029482 3.625116 0.000000 31 H 4.601365 6.150537 4.693744 2.330005 1.780513 32 H 4.608800 6.158174 4.703660 2.329258 1.780505 33 O 4.862380 2.373813 4.673587 6.293356 8.798459 34 H 4.721504 2.348790 5.195447 6.596557 8.849680 35 H 6.179671 4.648899 2.127487 4.562844 8.058681 36 O 6.983067 5.687180 2.272276 4.611245 8.227841 37 H 6.867907 5.637513 2.222340 4.469563 8.057122 31 32 33 34 35 31 H 0.000000 32 H 1.780928 0.000000 33 O 7.958004 7.942325 0.000000 34 H 8.207523 8.004196 1.080716 0.000000 35 H 6.667091 6.815390 3.946297 4.737875 0.000000 36 O 6.787689 6.843191 5.080269 5.789347 1.228598 37 H 6.759137 6.546883 5.102361 5.645743 1.785004 36 37 36 O 0.000000 37 H 1.026530 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.096081 -1.257243 0.064834 2 8 0 -6.466257 0.051963 -0.240680 3 6 0 -5.009872 0.199166 -0.118658 4 6 0 -4.205905 -0.870294 0.281140 5 6 0 -2.821757 -0.720381 0.390364 6 6 0 -2.217000 0.516893 0.103787 7 6 0 -0.722984 0.669312 0.270843 8 6 0 0.148448 -0.247058 -0.436607 9 6 0 1.617171 -0.148712 -0.324990 10 6 0 2.277471 0.832334 0.444507 11 6 0 3.664307 0.841031 0.563701 12 6 0 4.442705 -0.119119 -0.090625 13 6 0 3.806917 -1.091038 -0.874344 14 6 0 2.423093 -1.105073 -0.983012 15 1 0 1.941231 -1.873827 -1.582731 16 1 0 4.397615 -1.840058 -1.394320 17 7 0 5.924939 -0.104298 0.031752 18 8 0 6.615993 -0.968267 -0.558233 19 8 0 6.551465 0.893455 0.820400 20 1 0 4.147088 1.611202 1.158892 21 1 0 1.690047 1.622430 0.895790 22 1 0 -0.195104 -0.497779 -1.443970 23 1 0 -0.420507 0.851787 1.302709 24 6 0 -3.033173 1.582067 -0.299579 25 6 0 -4.415523 1.425762 -0.412583 26 1 0 -5.028061 2.263846 -0.734514 27 1 0 -2.553350 2.522777 -0.536109 28 1 0 -2.204590 -1.572097 0.682405 29 1 0 -4.656767 -1.832614 0.507915 30 1 0 -8.172057 -1.171860 -0.081669 31 1 0 -6.696741 -2.022231 -0.601803 32 1 0 -6.889547 -1.532474 1.099570 33 8 0 -0.206597 2.563706 -0.181060 34 1 0 -0.588754 3.359830 0.441909 35 1 0 -0.124213 -1.352922 0.294856 36 8 0 -0.101181 -2.385637 0.960005 37 1 0 -0.415149 -2.093567 1.892680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9871250 0.0961635 0.0903582 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1524.3590483551 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.44D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.95D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002107 -0.000004 -0.000955 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25351947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2849 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-14 for 1715 1699. Error on total polarization charges = 0.02424 SCF Done: E(RB3LYP) = -1012.32462550 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0053 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 0.023154214 0.015794473 -0.001581947 2 8 0.028912524 -0.001748108 0.003680059 3 6 -0.036732609 -0.020582448 0.001417464 4 6 -0.002147702 -0.002172633 0.000442089 5 6 -0.000384638 0.004114666 -0.002842938 6 6 0.003843056 0.003825528 -0.002130269 7 6 0.009753847 0.012423874 0.003315447 8 6 0.000725298 0.039272845 -0.009904510 9 6 -0.007347679 -0.000879839 -0.000544208 10 6 0.009760830 -0.002103521 0.001133578 11 6 -0.003315973 0.008002509 0.006150601 12 6 0.025084882 0.003915662 0.005019589 13 6 -0.000387695 -0.007980955 -0.006229136 14 6 0.008056780 0.001247132 -0.000591293 15 1 0.002701857 0.001681128 0.001224627 16 1 -0.001183615 0.002342025 0.002027662 17 7 0.033153725 0.036209427 0.030525964 18 8 -0.026203036 0.030306746 0.021568112 19 8 -0.051415356 -0.070497725 -0.058657290 20 1 -0.000333146 -0.002773837 -0.002529506 21 1 0.001873686 -0.001357242 0.000069655 22 1 0.000644975 -0.004363942 0.002806476 23 1 -0.001657037 0.001557101 -0.003264634 24 6 -0.001206052 -0.007147411 0.002089772 25 6 -0.007564612 0.003065422 -0.001789997 26 1 0.000391043 -0.002098952 0.000593397 27 1 -0.002376835 -0.000131693 0.000092770 28 1 -0.004967009 0.004728496 -0.001175819 29 1 0.002667383 0.002726817 -0.000488903 30 1 0.003038486 0.007617938 -0.001667718 31 1 -0.000533194 -0.000552613 -0.000613057 32 1 -0.000688995 -0.000213072 0.000695824 33 8 -0.029197720 0.031774359 0.037310193 34 1 0.021419975 -0.061019056 -0.039625936 35 1 0.005237593 -0.032572826 0.020615797 36 8 -0.018355882 0.020311503 0.037537618 37 1 0.015578630 -0.012721779 -0.044679532 ------------------------------------------------------------------- Cartesian Forces: Max 0.070497725 RMS 0.018599030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104996086 RMS 0.013242812 Search for a saddle point. Step number 2 out of a maximum of 194 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 --- -0.05559 -0.02161 -0.00307 0.00031 0.00130 Eigenvalues --- 0.00139 0.00321 0.00510 0.00882 0.00937 Eigenvalues --- 0.01415 0.01523 0.01594 0.01670 0.01719 Eigenvalues --- 0.01731 0.01883 0.02022 0.02089 0.02131 Eigenvalues --- 0.02189 0.02262 0.02346 0.02475 0.02574 Eigenvalues --- 0.02598 0.02666 0.02672 0.02721 0.02835 Eigenvalues --- 0.02896 0.03101 0.03869 0.04954 0.05071 Eigenvalues --- 0.06339 0.06990 0.07375 0.07522 0.08130 Eigenvalues --- 0.08413 0.08490 0.09768 0.10327 0.10419 Eigenvalues --- 0.10698 0.11020 0.11143 0.11307 0.11499 Eigenvalues --- 0.11764 0.11912 0.12325 0.12694 0.13137 Eigenvalues --- 0.14808 0.15466 0.15668 0.15716 0.16758 Eigenvalues --- 0.17326 0.17604 0.18812 0.19006 0.19316 Eigenvalues --- 0.19513 0.19690 0.20126 0.20894 0.23040 Eigenvalues --- 0.23931 0.24091 0.26116 0.27358 0.28028 Eigenvalues --- 0.28732 0.28932 0.29068 0.30668 0.32734 Eigenvalues --- 0.33043 0.33483 0.33764 0.33839 0.34317 Eigenvalues --- 0.34632 0.34743 0.34788 0.35067 0.35231 Eigenvalues --- 0.35611 0.36046 0.36472 0.38071 0.38978 Eigenvalues --- 0.40319 0.40615 0.42227 0.42661 0.42957 Eigenvalues --- 0.43634 0.44483 0.46793 0.47869 0.48106 Eigenvectors required to have negative eigenvalues: R16 R37 R19 A59 R14 1 -0.63971 0.56312 -0.37353 -0.19302 0.12472 D35 A25 D33 D26 D39 1 -0.09704 0.09172 0.08469 0.08409 0.08046 RFO step: Lambda0=5.743614619D-04 Lambda=-1.22366506D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.04749749 RMS(Int)= 0.00058589 Iteration 2 RMS(Cart)= 0.00098717 RMS(Int)= 0.00001512 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00001511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80549 -0.03129 0.00000 -0.02562 -0.02562 2.77987 R2 2.05839 -0.00216 0.00000 -0.00110 -0.00110 2.05730 R3 2.06065 0.00057 0.00000 0.00083 0.00083 2.06149 R4 2.06066 0.00058 0.00000 0.00085 0.00085 2.06150 R5 2.77579 -0.05552 0.00000 -0.05094 -0.05094 2.72484 R6 2.63882 -0.00562 0.00000 -0.00118 -0.00118 2.63765 R7 2.63492 -0.00883 0.00000 -0.00160 -0.00160 2.63331 R8 2.63904 -0.00459 0.00000 -0.00125 -0.00124 2.63780 R9 2.05343 -0.00363 0.00000 -0.00234 -0.00234 2.05109 R10 2.65821 -0.00543 0.00000 -0.00369 -0.00369 2.65452 R11 2.06284 -0.00682 0.00000 -0.00544 -0.00544 2.05739 R12 2.85544 -0.00569 0.00000 0.00284 0.00284 2.85828 R13 2.64794 -0.00346 0.00000 -0.00112 -0.00112 2.64682 R14 2.73822 -0.01116 0.00000 -0.00687 -0.00687 2.73135 R15 2.06105 -0.00333 0.00000 -0.00060 -0.00060 2.06045 R16 3.80751 -0.02916 0.00000 -0.13974 -0.13974 3.66777 R17 2.78968 -0.00969 0.00000 -0.02536 -0.02536 2.76432 R18 2.06635 -0.00189 0.00000 -0.00155 -0.00155 2.06480 R19 2.55799 0.02724 0.00000 0.12743 0.12743 2.68542 R20 2.66617 0.00098 0.00000 0.00685 0.00685 2.67302 R21 2.67056 0.00130 0.00000 0.00619 0.00619 2.67675 R22 2.63045 -0.01240 0.00000 -0.00913 -0.00913 2.62132 R23 2.04665 -0.00196 0.00000 -0.00194 -0.00194 2.04471 R24 2.64287 -0.00265 0.00000 0.00406 0.00405 2.64693 R25 2.05320 -0.00350 0.00000 -0.00226 -0.00226 2.05094 R26 2.64769 -0.00317 0.00000 0.00341 0.00341 2.65109 R27 2.81069 -0.04488 0.00000 -0.04813 -0.04813 2.76255 R28 2.62323 -0.01229 0.00000 -0.00880 -0.00880 2.61443 R29 2.05306 -0.00324 0.00000 -0.00214 -0.00214 2.05091 R30 2.05523 -0.00306 0.00000 -0.00145 -0.00145 2.05378 R31 2.36939 -0.04548 0.00000 -0.00016 -0.00016 2.36923 R32 2.67916 -0.10500 0.00000 -0.11543 -0.11543 2.56373 R33 2.63757 -0.00609 0.00000 -0.00279 -0.00279 2.63477 R34 2.04502 -0.00119 0.00000 -0.00117 -0.00117 2.04385 R35 2.05384 -0.00202 0.00000 -0.00119 -0.00119 2.05264 R36 2.04226 -0.07521 0.00000 -0.06793 -0.06793 1.97432 R37 2.32171 -0.01025 0.00000 -0.15226 -0.15226 2.16945 R38 1.93986 -0.04900 0.00000 -0.03274 -0.03274 1.90712 A1 1.89891 -0.01361 0.00000 -0.01036 -0.01036 1.88855 A2 1.91504 0.00306 0.00000 0.00437 0.00436 1.91940 A3 1.91506 0.00308 0.00000 0.00448 0.00447 1.91953 A4 1.91189 0.00305 0.00000 0.00064 0.00065 1.91253 A5 1.91188 0.00304 0.00000 0.00061 0.00061 1.91249 A6 1.91100 0.00133 0.00000 0.00021 0.00020 1.91119 A7 2.08508 -0.01812 0.00000 -0.00653 -0.00653 2.07854 A8 2.11516 0.01033 0.00000 0.01288 0.01288 2.12804 A9 2.08665 -0.01624 0.00000 -0.01249 -0.01249 2.07417 A10 2.08136 0.00591 0.00000 -0.00039 -0.00039 2.08097 A11 2.10693 -0.00443 0.00000 -0.00295 -0.00295 2.10399 A12 2.09338 0.00352 0.00000 0.00331 0.00331 2.09669 A13 2.08287 0.00090 0.00000 -0.00036 -0.00036 2.08251 A14 2.09972 0.00195 0.00000 0.00592 0.00592 2.10563 A15 2.09155 -0.00232 0.00000 -0.00702 -0.00702 2.08452 A16 2.09177 0.00037 0.00000 0.00103 0.00102 2.09279 A17 2.08436 0.00534 0.00000 0.00521 0.00521 2.08956 A18 2.06788 -0.00191 0.00000 -0.00578 -0.00578 2.06210 A19 2.13064 -0.00343 0.00000 0.00060 0.00060 2.13124 A20 2.06787 0.00604 0.00000 -0.00016 -0.00020 2.06767 A21 1.97761 -0.00104 0.00000 -0.00479 -0.00476 1.97285 A22 1.90017 -0.00781 0.00000 -0.00895 -0.00898 1.89119 A23 1.98333 -0.00012 0.00000 0.00002 0.00001 1.98334 A24 1.90813 -0.00199 0.00000 -0.00405 -0.00409 1.90404 A25 1.55461 0.00291 0.00000 0.02269 0.02271 1.57731 A26 2.11682 0.00023 0.00000 0.00508 0.00510 2.12192 A27 1.98869 -0.00058 0.00000 0.00099 0.00092 1.98961 A28 1.70287 0.00831 0.00000 0.01782 0.01785 1.72072 A29 1.97961 0.00033 0.00000 0.00359 0.00352 1.98313 A30 1.78644 -0.00610 0.00000 -0.02107 -0.02110 1.76533 A31 1.82060 -0.00227 0.00000 -0.01194 -0.01199 1.80861 A32 2.15698 0.00007 0.00000 0.00406 0.00405 2.16103 A33 2.07955 -0.00248 0.00000 0.00049 0.00049 2.08004 A34 2.04612 0.00240 0.00000 -0.00467 -0.00467 2.04145 A35 2.11452 -0.00050 0.00000 0.00260 0.00260 2.11712 A36 2.07223 0.00132 0.00000 0.00033 0.00033 2.07256 A37 2.09456 -0.00080 0.00000 -0.00278 -0.00278 2.09178 A38 2.10618 -0.00627 0.00000 -0.00037 -0.00037 2.10580 A39 2.08753 0.00452 0.00000 0.00274 0.00274 2.09027 A40 2.08936 0.00175 0.00000 -0.00238 -0.00238 2.08698 A41 2.07759 0.01113 0.00000 0.00008 0.00008 2.07767 A42 2.10520 -0.00463 0.00000 0.00127 0.00127 2.10647 A43 2.10036 -0.00649 0.00000 -0.00135 -0.00135 2.09901 A44 2.09805 -0.00663 0.00000 -0.00043 -0.00044 2.09762 A45 2.09352 0.00260 0.00000 -0.00212 -0.00211 2.09140 A46 2.09159 0.00403 0.00000 0.00255 0.00255 2.09414 A47 2.12376 -0.00013 0.00000 0.00281 0.00281 2.12657 A48 2.07423 0.00159 0.00000 -0.00185 -0.00186 2.07238 A49 2.08517 -0.00146 0.00000 -0.00095 -0.00095 2.08422 A50 2.09865 0.00264 0.00000 -0.00010 -0.00010 2.09855 A51 2.08653 -0.00864 0.00000 -0.00450 -0.00450 2.08203 A52 2.09800 0.00601 0.00000 0.00460 0.00460 2.10260 A53 2.11187 0.00209 0.00000 0.00330 0.00330 2.11517 A54 2.05495 0.00105 0.00000 0.00275 0.00275 2.05770 A55 2.11622 -0.00313 0.00000 -0.00602 -0.00602 2.11020 A56 2.09858 -0.00362 0.00000 -0.00009 -0.00009 2.09848 A57 2.09503 0.00087 0.00000 -0.00185 -0.00184 2.09319 A58 2.08957 0.00275 0.00000 0.00194 0.00194 2.09151 A59 2.06316 -0.01983 0.00000 -0.04885 -0.04885 2.01431 A60 1.82038 -0.00032 0.00000 -0.00048 -0.00048 1.81990 A61 3.36287 -0.00612 0.00000 -0.01972 -0.01973 3.34314 A62 3.12496 -0.00432 0.00000 -0.00089 -0.00090 3.12406 D1 -3.14112 0.00001 0.00000 -0.00021 -0.00021 -3.14133 D2 -1.04968 -0.00273 0.00000 -0.00312 -0.00313 -1.05281 D3 1.05063 0.00274 0.00000 0.00268 0.00269 1.05332 D4 -0.00114 0.00005 0.00000 0.00040 0.00040 -0.00075 D5 3.13516 0.00014 0.00000 0.00065 0.00065 3.13581 D6 3.13853 0.00008 0.00000 0.00102 0.00102 3.13954 D7 0.00030 0.00003 0.00000 0.00088 0.00087 0.00117 D8 0.00221 0.00005 0.00000 0.00081 0.00080 0.00301 D9 -3.13602 0.00000 0.00000 0.00066 0.00066 -3.13536 D10 3.13995 -0.00019 0.00000 -0.00017 -0.00017 3.13979 D11 -0.00549 -0.00008 0.00000 0.00059 0.00059 -0.00491 D12 -0.00683 -0.00008 0.00000 0.00012 0.00012 -0.00671 D13 3.13091 0.00003 0.00000 0.00087 0.00087 3.13178 D14 0.00510 0.00007 0.00000 -0.00138 -0.00138 0.00372 D15 -3.11759 -0.00027 0.00000 0.00332 0.00331 -3.11427 D16 -3.13983 0.00013 0.00000 -0.00123 -0.00123 -3.14107 D17 0.02066 -0.00022 0.00000 0.00347 0.00346 0.02413 D18 3.10781 -0.00016 0.00000 0.00237 0.00237 3.11018 D19 -0.00765 -0.00013 0.00000 0.00105 0.00105 -0.00660 D20 -0.05269 0.00016 0.00000 -0.00242 -0.00243 -0.05512 D21 3.11503 0.00018 0.00000 -0.00374 -0.00375 3.11128 D22 0.97045 0.00313 0.00000 0.04314 0.04313 1.01358 D23 -1.41927 -0.00268 0.00000 0.04930 0.04929 -1.36998 D24 -3.11907 -0.00190 0.00000 0.02918 0.02919 -3.08988 D25 -2.19825 0.00314 0.00000 0.04442 0.04441 -2.15384 D26 1.69522 -0.00268 0.00000 0.05058 0.05057 1.74579 D27 -0.00458 -0.00190 0.00000 0.03045 0.03047 0.02589 D28 0.00305 0.00008 0.00000 -0.00016 -0.00016 0.00290 D29 -3.12067 -0.00007 0.00000 -0.00210 -0.00211 -3.12278 D30 -3.11168 -0.00003 0.00000 -0.00158 -0.00158 -3.11326 D31 0.04778 -0.00018 0.00000 -0.00353 -0.00353 0.04425 D32 3.13455 -0.00442 0.00000 0.00236 0.00235 3.13690 D33 0.67104 -0.00450 0.00000 -0.01331 -0.01331 0.65772 D34 -1.23803 -0.00606 0.00000 -0.00928 -0.00927 -1.24730 D35 -0.76125 0.00105 0.00000 -0.00578 -0.00579 -0.76704 D36 3.05842 0.00097 0.00000 -0.02144 -0.02145 3.03698 D37 1.14936 -0.00059 0.00000 -0.01742 -0.01740 1.13195 D38 0.94474 0.00341 0.00000 0.01874 0.01873 0.96346 D39 -1.51878 0.00334 0.00000 0.00307 0.00307 -1.51571 D40 2.85534 0.00178 0.00000 0.00710 0.00711 2.86245 D41 1.11840 -0.00083 0.00000 -0.00485 -0.00489 1.11351 D42 -2.88121 -0.00041 0.00000 -0.01491 -0.01489 -2.89610 D43 -0.87779 0.00028 0.00000 -0.00687 -0.00684 -0.88463 D44 -0.01618 0.00386 0.00000 0.02255 0.02253 0.00635 D45 3.08911 0.00374 0.00000 0.01850 0.01847 3.10758 D46 2.45053 0.00361 0.00000 0.03722 0.03721 2.48775 D47 -0.72736 0.00349 0.00000 0.03317 0.03316 -0.69420 D48 -1.88210 -0.00227 0.00000 0.01312 0.01317 -1.86893 D49 1.22320 -0.00239 0.00000 0.00907 0.00911 1.23231 D50 -0.39521 -0.00090 0.00000 -0.03119 -0.03111 -0.42632 D51 1.76609 0.00090 0.00000 -0.02513 -0.02519 1.74090 D52 -2.48042 -0.00131 0.00000 -0.02851 -0.02852 -2.50894 D53 3.08936 -0.00014 0.00000 -0.00289 -0.00289 3.08647 D54 -0.11795 0.00007 0.00000 -0.00031 -0.00031 -0.11826 D55 -0.01658 0.00007 0.00000 0.00099 0.00099 -0.01560 D56 3.05930 0.00028 0.00000 0.00357 0.00357 3.06286 D57 -3.10057 0.00010 0.00000 0.00253 0.00252 -3.09805 D58 0.03316 0.00013 0.00000 0.00300 0.00299 0.03615 D59 0.00701 -0.00005 0.00000 -0.00109 -0.00109 0.00592 D60 3.14075 -0.00003 0.00000 -0.00062 -0.00062 3.14013 D61 0.01149 -0.00009 0.00000 -0.00020 -0.00020 0.01129 D62 3.13647 -0.00013 0.00000 -0.00094 -0.00094 3.13552 D63 -3.06355 -0.00038 0.00000 -0.00293 -0.00293 -3.06648 D64 0.06142 -0.00041 0.00000 -0.00367 -0.00367 0.05775 D65 0.00371 0.00003 0.00000 -0.00053 -0.00053 0.00318 D66 3.13588 0.00001 0.00000 -0.00040 -0.00040 3.13548 D67 -3.12125 0.00003 0.00000 0.00017 0.00017 -3.12109 D68 0.01092 0.00001 0.00000 0.00029 0.00029 0.01122 D69 -0.01320 0.00004 0.00000 0.00045 0.00045 -0.01275 D70 3.13471 0.00006 0.00000 0.00087 0.00087 3.13558 D71 3.13779 0.00005 0.00000 0.00031 0.00031 3.13810 D72 0.00251 0.00006 0.00000 0.00073 0.00073 0.00323 D73 -3.14122 0.00000 0.00000 0.00090 0.00090 -3.14032 D74 0.00055 0.00011 0.00000 0.00098 0.00098 0.00152 D75 -0.00917 0.00008 0.00000 0.00104 0.00104 -0.00813 D76 3.13260 0.00019 0.00000 0.00111 0.00111 3.13371 D77 0.00778 -0.00009 0.00000 0.00035 0.00034 0.00813 D78 -3.12590 -0.00013 0.00000 -0.00013 -0.00013 -3.12603 D79 -3.14012 -0.00011 0.00000 -0.00009 -0.00009 -3.14021 D80 0.00938 -0.00015 0.00000 -0.00056 -0.00056 0.00882 D81 0.00420 0.00001 0.00000 -0.00044 -0.00044 0.00376 D82 -3.13355 -0.00010 0.00000 -0.00119 -0.00118 -3.13473 D83 3.12730 0.00021 0.00000 0.00167 0.00166 3.12896 D84 -0.01045 0.00010 0.00000 0.00092 0.00092 -0.00953 Item Value Threshold Converged? Maximum Force 0.104996 0.000450 NO RMS Force 0.013243 0.000300 NO Maximum Displacement 0.229854 0.001800 NO RMS Displacement 0.047413 0.001200 NO Predicted change in Energy=-3.569769D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.076012 -1.232921 0.062736 2 8 0 -6.439597 0.055778 -0.250626 3 6 0 -5.009559 0.182530 -0.116187 4 6 0 -4.210382 -0.881993 0.303708 5 6 0 -2.828049 -0.728027 0.421523 6 6 0 -2.216638 0.501212 0.124264 7 6 0 -0.722228 0.656953 0.298208 8 6 0 0.152768 -0.231456 -0.432679 9 6 0 1.608165 -0.137160 -0.319732 10 6 0 2.274883 0.803195 0.500046 11 6 0 3.657013 0.804632 0.617854 12 6 0 4.434792 -0.122774 -0.087070 13 6 0 3.796271 -1.053964 -0.919716 14 6 0 2.416926 -1.060532 -1.026616 15 1 0 1.934424 -1.796793 -1.664012 16 1 0 4.386869 -1.774688 -1.476151 17 7 0 5.891922 -0.117118 0.030558 18 8 0 6.579925 -0.950271 -0.605349 19 8 0 6.489405 0.798037 0.834332 20 1 0 4.143130 1.541210 1.249555 21 1 0 1.691405 1.568374 0.994824 22 1 0 -0.193845 -0.465268 -1.442167 23 1 0 -0.426707 0.804358 1.337335 24 6 0 -3.031137 1.559023 -0.299300 25 6 0 -4.411343 1.403585 -0.421110 26 1 0 -5.021374 2.236902 -0.757712 27 1 0 -2.554136 2.498324 -0.544149 28 1 0 -2.219098 -1.577633 0.725947 29 1 0 -4.660318 -1.841197 0.539416 30 1 0 -8.147917 -1.130921 -0.097983 31 1 0 -6.680926 -2.012217 -0.590447 32 1 0 -6.886132 -1.499138 1.103474 33 8 0 -0.247393 2.493915 -0.110686 34 1 0 -0.654069 3.214674 0.527011 35 1 0 -0.102346 -1.425788 0.293893 36 8 0 -0.077929 -2.415013 0.875956 37 1 0 -0.361033 -2.160751 1.810673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.471042 0.000000 3 C 2.511124 1.441926 0.000000 4 C 2.897077 2.481149 1.395782 0.000000 5 C 4.292882 3.756250 2.424301 1.395862 0.000000 6 C 5.159896 4.262903 2.821309 2.433203 1.404712 7 C 6.633072 5.775027 4.333360 3.812558 2.523462 8 C 7.314618 6.601131 5.188562 4.472420 3.140305 9 C 8.761388 8.050372 6.628568 5.899063 4.536362 10 C 9.579992 8.778628 7.336761 6.703512 5.328295 11 C 10.938812 10.161525 8.719822 8.052285 6.666605 12 C 11.565184 10.877085 9.449329 8.687241 7.305742 13 C 10.918048 10.317568 8.928450 8.101409 6.766592 14 C 9.556793 8.960264 7.584640 6.761868 5.451370 15 H 9.191712 8.692176 7.384605 6.516703 5.307812 16 H 11.578400 11.048299 9.693971 8.824825 7.533374 17 N 13.015889 12.335936 10.906586 10.134899 8.750083 18 O 13.675191 13.063151 11.654984 10.828747 9.466458 19 O 13.738293 12.995660 11.554588 10.843869 9.450621 20 H 11.617809 10.791254 9.353234 8.749154 7.377832 21 H 9.251143 8.363749 6.932376 6.427522 5.101726 22 H 7.086483 6.379709 5.036761 4.399353 3.237501 23 H 7.070245 6.263932 4.847879 4.269468 2.992216 24 C 4.928188 3.725549 2.417109 2.777192 2.406538 25 C 3.779647 2.441201 1.393490 2.406162 2.785789 26 H 4.115136 2.650621 2.152239 3.392908 3.871959 27 H 5.893883 4.598804 3.402228 3.858569 3.378889 28 H 4.914091 4.629724 3.405002 2.151142 1.088726 29 H 2.536297 2.718183 2.155750 1.085390 2.147150 30 H 1.088676 2.085644 3.402173 3.965792 5.360337 31 H 1.090892 2.109579 2.799162 2.860158 4.185437 32 H 1.090900 2.109678 2.799483 2.860093 4.186610 33 O 7.781351 6.656387 5.293464 5.222429 4.162205 34 H 7.825471 6.637445 5.345829 5.429540 4.503578 35 H 6.980161 6.530873 5.180308 4.143883 2.816490 36 O 7.143657 6.916995 5.661498 4.444636 3.258158 37 H 7.000507 6.790501 5.550906 4.327084 3.173107 6 7 8 9 10 6 C 0.000000 7 C 1.512538 0.000000 8 C 2.541864 1.445367 0.000000 9 C 3.903046 2.538346 1.462816 0.000000 10 C 4.517318 3.007458 2.538474 1.414502 0.000000 11 C 5.902158 4.393374 3.802214 2.442092 1.387142 12 C 6.683976 5.229844 4.297323 2.836222 2.422257 13 C 6.297899 4.982711 3.766807 2.447104 2.789155 14 C 5.023294 3.815652 2.483252 1.416473 2.413369 15 H 5.070510 4.114484 2.672220 2.160536 3.399852 16 H 7.165707 5.929933 4.625798 3.426368 3.874444 17 N 8.132641 6.664668 5.758954 4.298101 3.761697 18 O 8.945314 7.531336 6.469532 5.045901 4.778067 19 O 8.739993 7.232910 6.543557 5.102250 4.227761 20 H 6.541752 5.035740 4.679235 3.421349 2.144009 21 H 4.143611 2.672375 2.764880 2.154955 1.082013 22 H 2.734863 2.137165 1.092645 2.148199 3.387596 23 H 2.183412 1.090342 2.131115 2.788015 2.828364 24 C 1.400635 2.549864 3.655250 4.939694 5.418863 25 C 2.434839 3.832029 4.848155 6.214391 6.776033 26 H 3.414241 4.700410 5.741966 7.055408 7.541408 27 H 2.132870 2.730586 3.845966 4.931622 5.223335 28 H 2.164169 2.723409 2.963167 4.220942 5.090702 29 H 3.410397 4.669848 5.167401 6.552538 7.422356 30 H 6.155756 7.648158 8.355982 9.809072 10.617590 31 H 5.172814 6.589404 7.063666 8.502832 9.451044 32 H 5.173435 6.579581 7.315251 8.719724 9.465150 33 O 2.811404 1.940900 2.773347 3.226352 3.097322 34 H 3.157008 2.568839 3.667125 4.131522 3.794038 35 H 2.865717 2.173036 1.421063 2.227768 3.265285 36 O 3.693709 3.191534 2.556105 3.075907 4.004235 37 H 3.656951 3.218302 3.003132 3.537130 4.177412 11 12 13 14 15 11 C 0.000000 12 C 1.400693 0.000000 13 C 2.416173 1.402899 0.000000 14 C 2.778657 2.415351 1.383496 0.000000 15 H 3.865441 3.397194 2.138281 1.086813 0.000000 16 H 3.401535 2.158857 1.085297 2.143076 2.459729 17 N 2.487842 1.461881 2.484442 3.752764 4.621110 18 O 3.622061 2.356896 2.803267 4.185711 4.839219 19 O 2.840660 2.432757 3.709388 4.847936 5.807126 20 H 1.085312 2.154176 3.400143 3.863909 4.950709 21 H 2.142201 3.399507 3.869442 3.394665 4.295674 22 H 4.548125 4.835067 4.067007 2.709825 2.520259 23 H 4.146616 5.150017 5.136261 4.141536 4.620498 24 C 6.792763 7.655950 7.336628 6.088715 6.146603 25 C 8.156995 8.983065 8.582137 7.284488 7.214983 26 H 8.902695 9.769181 9.413124 8.140865 8.091674 27 H 6.541958 7.478248 7.286115 6.132674 6.312630 28 H 6.341573 6.859436 6.258362 4.983131 4.797049 29 H 8.728376 9.277202 8.617580 7.290355 6.953250 30 H 11.983955 12.623037 11.972669 10.605811 10.224942 31 H 10.782746 11.286388 10.526078 9.157885 8.684653 32 H 10.802828 11.466259 10.881416 9.553876 9.249313 33 O 4.316113 5.363811 5.439962 4.535594 5.057995 34 H 4.939837 6.116549 6.334021 5.488366 6.051089 35 H 4.383207 4.735884 4.100038 2.867732 2.849468 36 O 4.937867 5.152323 4.481776 3.417412 3.298970 37 H 5.134297 5.545693 5.095407 4.120406 4.180314 16 17 18 19 20 16 H 0.000000 17 N 2.698683 0.000000 18 O 2.499490 1.253742 0.000000 19 O 4.046962 1.356668 2.266596 0.000000 20 H 4.299309 2.700792 3.947925 2.495941 0.000000 21 H 4.954524 4.627638 5.727281 4.862096 2.465072 22 H 4.764313 6.271099 6.842474 7.172462 5.484585 23 H 6.143101 6.517810 7.479681 6.934382 4.629694 24 C 8.217385 9.085110 9.937944 9.617949 7.339576 25 C 9.413983 10.424673 11.241999 10.989501 8.717171 26 H 10.253001 11.192086 12.032099 11.709097 9.407509 27 H 8.203951 8.860402 9.763586 9.304666 6.999058 28 H 6.966123 8.270750 8.921252 9.027379 7.104878 29 H 9.269225 10.704258 11.333458 11.461625 9.457572 30 H 12.626744 14.076981 14.737686 14.793285 12.650138 31 H 11.105718 12.730025 13.303311 13.541977 11.540044 32 H 11.567669 12.897278 13.585139 13.574035 11.441576 33 O 6.446848 6.672977 7.662856 7.010956 4.694102 34 H 7.370038 7.361882 8.423757 7.547437 5.131830 35 H 4.838165 6.141108 6.759252 6.977725 5.266919 36 O 5.086930 6.452452 6.976156 7.311313 5.797294 37 H 5.787472 6.815034 7.448443 7.525700 5.857204 21 22 23 24 25 21 H 0.000000 22 H 3.691720 0.000000 23 H 2.277594 3.064605 0.000000 24 C 4.896657 3.667986 3.167199 0.000000 25 C 6.267022 4.724665 4.396422 1.394262 0.000000 26 H 6.969915 5.574516 5.249035 2.151907 1.086211 27 H 4.610625 3.893621 3.306880 1.081558 2.159354 28 H 5.026101 3.168552 3.043081 3.398404 3.874189 29 H 7.223362 5.076340 5.055600 3.862534 3.393112 30 H 10.261223 8.094269 8.088420 5.784269 4.526601 31 H 9.242816 6.723146 7.124934 5.114634 4.104556 32 H 9.110191 7.234354 6.861848 5.116748 4.107887 33 O 2.416136 3.245377 2.232380 2.942589 4.315515 34 H 2.903516 4.198981 2.553027 3.012378 4.277392 35 H 3.560036 1.986171 2.483451 4.223599 5.204233 36 O 4.360281 3.031277 3.270912 5.088774 5.919675 37 H 4.334107 3.672000 3.003370 5.041642 5.838695 26 27 28 29 30 26 H 0.000000 27 H 2.490223 0.000000 28 H 4.960309 4.282385 0.000000 29 H 4.294623 4.943840 2.462481 0.000000 30 H 4.642493 6.682879 6.002442 3.615815 0.000000 31 H 4.564767 6.113716 4.672222 2.321356 1.780806 32 H 4.571578 6.120503 4.682936 2.321512 1.780783 33 O 4.824479 2.347120 4.600552 6.220107 8.692404 34 H 4.656168 2.295821 5.045305 6.450738 8.685193 35 H 6.222379 4.702366 2.165726 4.583443 8.060505 36 O 6.981893 5.682357 2.303978 4.630422 8.229348 37 H 6.903240 5.662320 2.229140 4.494671 8.083260 31 32 33 34 35 31 H 0.000000 32 H 1.781778 0.000000 33 O 7.869291 7.841653 0.000000 34 H 8.055563 7.835237 1.044767 0.000000 35 H 6.663608 6.832317 3.943196 4.678957 0.000000 36 O 6.775850 6.873298 5.009966 5.669840 1.148024 37 H 6.762284 6.596574 5.036908 5.534334 1.705201 36 37 36 O 0.000000 37 H 1.009204 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.066620 -1.233108 0.075917 2 8 0 -6.432575 0.051140 -0.259731 3 6 0 -5.002914 0.183202 -0.126393 4 6 0 -4.201920 -0.872059 0.312969 5 6 0 -2.820006 -0.713180 0.429165 6 6 0 -2.210856 0.511852 0.110650 7 6 0 -0.716918 0.673731 0.283026 8 6 0 0.160517 -0.225695 -0.431275 9 6 0 1.615622 -0.126412 -0.318828 10 6 0 2.279715 0.829704 0.484688 11 6 0 3.661738 0.836078 0.603581 12 6 0 4.442014 -0.102079 -0.084148 13 6 0 3.806109 -1.049202 -0.900669 14 6 0 2.426873 -1.060507 -1.008563 15 1 0 1.946422 -1.808948 -1.633195 16 1 0 4.398656 -1.778462 -1.443752 17 7 0 5.899028 -0.091336 0.034551 18 8 0 6.589276 -0.934216 -0.585917 19 8 0 6.493951 0.839158 0.822456 20 1 0 4.145808 1.584742 1.222516 21 1 0 1.694251 1.602334 0.965340 22 1 0 -0.184755 -0.478086 -1.436739 23 1 0 -0.422586 0.840149 1.319616 24 6 0 -3.027156 1.560304 -0.332273 25 6 0 -4.406937 1.399887 -0.452435 26 1 0 -5.018383 2.225845 -0.804262 27 1 0 -2.551868 2.496096 -0.593352 28 1 0 -2.209578 -1.555997 0.749106 29 1 0 -4.650094 -1.827857 0.565284 30 1 0 -8.138594 -1.136183 -0.087462 31 1 0 -6.669382 -2.023049 -0.563019 32 1 0 -6.877084 -1.480435 1.121368 33 8 0 -0.245492 2.504127 -0.157995 34 1 0 -0.654186 3.235243 0.466486 35 1 0 -0.092773 -1.407477 0.316157 36 8 0 -0.066830 -2.386173 0.915693 37 1 0 -0.351251 -2.115957 1.845522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0085398 0.0967991 0.0912136 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1532.9264287629 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.43D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.82D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.004116 0.000003 -0.000752 Ang= -0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 24848652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2029 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2819 77. Error on total polarization charges = 0.02390 SCF Done: E(RB3LYP) = -1012.35930046 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0050 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 0.018741137 0.012776712 -0.001594913 2 8 0.023090582 -0.001647403 0.003325920 3 6 -0.030661909 -0.016335091 0.001293257 4 6 -0.001415554 -0.001925113 0.000514542 5 6 -0.000245956 0.003629325 -0.002614176 6 6 0.003100128 0.003256129 -0.001687077 7 6 0.009281749 0.019128320 0.002701588 8 6 0.002870467 0.039821168 -0.013331156 9 6 -0.008144442 -0.001361377 -0.000677567 10 6 0.008117309 -0.002109190 0.001673941 11 6 -0.003001650 0.006300776 0.005248879 12 6 0.018655313 0.002115891 0.003300241 13 6 -0.000995585 -0.006368021 -0.005335716 14 6 0.006921298 0.001276234 -0.001301394 15 1 0.002074551 0.001296732 0.000945200 16 1 -0.000837346 0.001861855 0.001779199 17 7 0.026510131 0.031408169 0.027887031 18 8 -0.019161203 0.020304409 0.015254611 19 8 -0.040025438 -0.053849684 -0.047503075 20 1 -0.000244464 -0.002059734 -0.002153594 21 1 0.001446738 -0.001102539 0.000261582 22 1 0.000259289 -0.005675595 0.002865192 23 1 -0.001879623 0.000026551 -0.001942805 24 6 -0.001012740 -0.005677375 0.001739391 25 6 -0.005194282 0.002975855 -0.001692735 26 1 0.000174459 -0.001755911 0.000544406 27 1 -0.002080230 -0.000032596 0.000035319 28 1 -0.003865690 0.003569996 -0.000854709 29 1 0.002255222 0.002110407 -0.000434385 30 1 0.002474231 0.005940991 -0.001500416 31 1 -0.000580607 -0.000610527 -0.000485124 32 1 -0.000717936 -0.000270588 0.000610097 33 8 -0.025556188 0.016783404 0.029002858 34 1 0.018056386 -0.046375879 -0.030615536 35 1 0.004651436 -0.033180768 0.019949993 36 8 -0.014342093 0.015409520 0.029263542 37 1 0.011282509 -0.009655052 -0.034472410 ------------------------------------------------------------------- Cartesian Forces: Max 0.053849684 RMS 0.015053252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082094811 RMS 0.010464206 Search for a saddle point. Step number 3 out of a maximum of 194 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 --- -0.05483 -0.03402 -0.00442 0.00031 0.00131 Eigenvalues --- 0.00139 0.00320 0.00510 0.00882 0.00937 Eigenvalues --- 0.01416 0.01523 0.01594 0.01670 0.01719 Eigenvalues --- 0.01731 0.01883 0.02025 0.02089 0.02148 Eigenvalues --- 0.02189 0.02262 0.02350 0.02475 0.02596 Eigenvalues --- 0.02635 0.02667 0.02698 0.02750 0.02860 Eigenvalues --- 0.03098 0.03658 0.04761 0.05069 0.05271 Eigenvalues --- 0.06346 0.06991 0.07375 0.07525 0.08128 Eigenvalues --- 0.08412 0.08490 0.09774 0.10381 0.10654 Eigenvalues --- 0.10718 0.11077 0.11147 0.11308 0.11670 Eigenvalues --- 0.11815 0.11912 0.12323 0.12693 0.13143 Eigenvalues --- 0.14806 0.15465 0.15713 0.16231 0.16757 Eigenvalues --- 0.17429 0.17640 0.18828 0.19007 0.19317 Eigenvalues --- 0.19519 0.19960 0.20288 0.21401 0.23373 Eigenvalues --- 0.23951 0.24091 0.26140 0.27375 0.28028 Eigenvalues --- 0.28812 0.29013 0.29158 0.30686 0.32741 Eigenvalues --- 0.33043 0.33483 0.33767 0.33839 0.34326 Eigenvalues --- 0.34632 0.34743 0.34791 0.35068 0.35231 Eigenvalues --- 0.35611 0.36046 0.36470 0.38094 0.38978 Eigenvalues --- 0.40333 0.40616 0.42264 0.42661 0.42957 Eigenvalues --- 0.43634 0.44481 0.47030 0.47888 0.48127 Eigenvectors required to have negative eigenvalues: R16 R37 R19 A59 R14 1 -0.68865 0.51094 -0.34025 -0.20588 0.12483 D35 A25 D26 D23 D33 1 -0.10122 0.10073 0.09983 0.09545 0.08260 RFO step: Lambda0=2.708658282D-03 Lambda=-8.07314770D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.03348836 RMS(Int)= 0.00054587 Iteration 2 RMS(Cart)= 0.00083563 RMS(Int)= 0.00002457 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00002456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77987 -0.02490 0.00000 -0.02379 -0.02379 2.75608 R2 2.05730 -0.00166 0.00000 -0.00092 -0.00092 2.05638 R3 2.06149 0.00052 0.00000 0.00091 0.00091 2.06240 R4 2.06150 0.00052 0.00000 0.00089 0.00089 2.06240 R5 2.72484 -0.04411 0.00000 -0.04635 -0.04635 2.67850 R6 2.63765 -0.00405 0.00000 -0.00118 -0.00118 2.63647 R7 2.63331 -0.00623 0.00000 0.00010 0.00010 2.63341 R8 2.63780 -0.00350 0.00000 -0.00081 -0.00080 2.63699 R9 2.05109 -0.00289 0.00000 -0.00215 -0.00215 2.04894 R10 2.65452 -0.00439 0.00000 -0.00321 -0.00321 2.65131 R11 2.05739 -0.00519 0.00000 -0.00496 -0.00496 2.05244 R12 2.85828 -0.00431 0.00000 0.00145 0.00145 2.85974 R13 2.64682 -0.00257 0.00000 0.00044 0.00044 2.64726 R14 2.73135 -0.00693 0.00000 -0.00819 -0.00819 2.72316 R15 2.06045 -0.00236 0.00000 -0.00029 -0.00029 2.06015 R16 3.66777 -0.02951 0.00000 -0.11070 -0.11070 3.55707 R17 2.76432 -0.00883 0.00000 -0.03068 -0.03068 2.73364 R18 2.06480 -0.00152 0.00000 -0.00198 -0.00198 2.06282 R19 2.68542 0.03030 0.00000 0.17332 0.17332 2.85874 R20 2.67302 0.00140 0.00000 0.00898 0.00898 2.68200 R21 2.67675 0.00162 0.00000 0.00841 0.00841 2.68515 R22 2.62132 -0.00963 0.00000 -0.00958 -0.00958 2.61173 R23 2.04471 -0.00144 0.00000 -0.00153 -0.00153 2.04317 R24 2.64693 -0.00166 0.00000 0.00500 0.00500 2.65193 R25 2.05094 -0.00276 0.00000 -0.00201 -0.00201 2.04894 R26 2.65109 -0.00192 0.00000 0.00464 0.00464 2.65574 R27 2.76255 -0.03293 0.00000 -0.03904 -0.03904 2.72351 R28 2.61443 -0.00952 0.00000 -0.00890 -0.00890 2.60553 R29 2.05091 -0.00261 0.00000 -0.00208 -0.00208 2.04883 R30 2.05378 -0.00236 0.00000 -0.00116 -0.00116 2.05262 R31 2.36923 -0.03175 0.00000 0.00174 0.00174 2.37097 R32 2.56373 -0.08209 0.00000 -0.06199 -0.06199 2.50174 R33 2.63477 -0.00478 0.00000 -0.00351 -0.00351 2.63126 R34 2.04385 -0.00095 0.00000 -0.00115 -0.00115 2.04270 R35 2.05264 -0.00161 0.00000 -0.00114 -0.00114 2.05150 R36 1.97432 -0.05770 0.00000 -0.04932 -0.04932 1.92500 R37 2.16945 -0.00766 0.00000 -0.17276 -0.17276 1.99669 R38 1.90712 -0.03753 0.00000 -0.02705 -0.02705 1.88007 A1 1.88855 -0.01092 0.00000 -0.01010 -0.01010 1.87846 A2 1.91940 0.00268 0.00000 0.00478 0.00477 1.92417 A3 1.91953 0.00268 0.00000 0.00475 0.00474 1.92427 A4 1.91253 0.00225 0.00000 0.00021 0.00021 1.91275 A5 1.91249 0.00225 0.00000 0.00023 0.00024 1.91272 A6 1.91119 0.00096 0.00000 0.00003 0.00001 1.91120 A7 2.07854 -0.01342 0.00000 -0.00448 -0.00448 2.07407 A8 2.12804 0.00880 0.00000 0.01312 0.01312 2.14117 A9 2.07417 -0.01297 0.00000 -0.01162 -0.01162 2.06255 A10 2.08097 0.00416 0.00000 -0.00150 -0.00150 2.07946 A11 2.10399 -0.00349 0.00000 -0.00261 -0.00261 2.10138 A12 2.09669 0.00293 0.00000 0.00359 0.00359 2.10028 A13 2.08251 0.00055 0.00000 -0.00098 -0.00098 2.08153 A14 2.10563 0.00193 0.00000 0.00679 0.00679 2.11242 A15 2.08452 -0.00210 0.00000 -0.00851 -0.00852 2.07601 A16 2.09279 0.00018 0.00000 0.00185 0.00184 2.09463 A17 2.08956 0.00372 0.00000 0.00722 0.00722 2.09678 A18 2.06210 -0.00169 0.00000 -0.00697 -0.00697 2.05513 A19 2.13124 -0.00203 0.00000 -0.00025 -0.00026 2.13099 A20 2.06767 0.00422 0.00000 0.00262 0.00260 2.07027 A21 1.97285 -0.00081 0.00000 -0.00337 -0.00335 1.96949 A22 1.89119 -0.00638 0.00000 -0.01052 -0.01053 1.88066 A23 1.98334 0.00013 0.00000 0.00126 0.00126 1.98460 A24 1.90404 -0.00134 0.00000 -0.00172 -0.00173 1.90230 A25 1.57731 0.00292 0.00000 0.01302 0.01302 1.59034 A26 2.12192 0.00032 0.00000 0.00644 0.00643 2.12834 A27 1.98961 -0.00037 0.00000 0.00423 0.00408 1.99369 A28 1.72072 0.00761 0.00000 0.01887 0.01893 1.73965 A29 1.98313 0.00043 0.00000 0.00473 0.00455 1.98768 A30 1.76533 -0.00581 0.00000 -0.02810 -0.02812 1.73722 A31 1.80861 -0.00252 0.00000 -0.01552 -0.01559 1.79302 A32 2.16103 0.00007 0.00000 0.00289 0.00289 2.16392 A33 2.08004 -0.00156 0.00000 0.00259 0.00259 2.08263 A34 2.04145 0.00148 0.00000 -0.00560 -0.00559 2.03585 A35 2.11712 -0.00015 0.00000 0.00300 0.00301 2.12013 A36 2.07256 0.00098 0.00000 0.00018 0.00017 2.07273 A37 2.09178 -0.00081 0.00000 -0.00305 -0.00306 2.08873 A38 2.10580 -0.00474 0.00000 -0.00003 -0.00003 2.10578 A39 2.09027 0.00348 0.00000 0.00265 0.00266 2.09292 A40 2.08698 0.00125 0.00000 -0.00264 -0.00264 2.08435 A41 2.07767 0.00833 0.00000 -0.00025 -0.00026 2.07741 A42 2.10647 -0.00357 0.00000 -0.00004 -0.00004 2.10643 A43 2.09901 -0.00476 0.00000 0.00030 0.00030 2.09931 A44 2.09762 -0.00492 0.00000 -0.00010 -0.00010 2.09752 A45 2.09140 0.00173 0.00000 -0.00256 -0.00256 2.08885 A46 2.09414 0.00319 0.00000 0.00265 0.00266 2.09680 A47 2.12657 0.00000 0.00000 0.00298 0.00299 2.12956 A48 2.07238 0.00117 0.00000 -0.00182 -0.00182 2.07056 A49 2.08422 -0.00117 0.00000 -0.00117 -0.00117 2.08305 A50 2.09855 0.00038 0.00000 -0.00231 -0.00231 2.09624 A51 2.08203 -0.00572 0.00000 -0.00003 -0.00003 2.08200 A52 2.10260 0.00534 0.00000 0.00234 0.00234 2.10494 A53 2.11517 0.00165 0.00000 0.00357 0.00357 2.11874 A54 2.05770 0.00105 0.00000 0.00197 0.00196 2.05966 A55 2.11020 -0.00269 0.00000 -0.00559 -0.00559 2.10461 A56 2.09848 -0.00256 0.00000 0.00072 0.00071 2.09920 A57 2.09319 0.00036 0.00000 -0.00291 -0.00290 2.09029 A58 2.09151 0.00220 0.00000 0.00218 0.00219 2.09369 A59 2.01431 -0.01807 0.00000 -0.04083 -0.04083 1.97348 A60 1.81990 0.00050 0.00000 0.00212 0.00212 1.82201 A61 3.34314 -0.00608 0.00000 -0.02316 -0.02317 3.31997 A62 3.12406 -0.00364 0.00000 -0.00718 -0.00719 3.11686 D1 -3.14133 0.00001 0.00000 0.00041 0.00041 -3.14092 D2 -1.05281 -0.00230 0.00000 -0.00266 -0.00268 -1.05548 D3 1.05332 0.00231 0.00000 0.00346 0.00348 1.05679 D4 -0.00075 0.00003 0.00000 -0.00115 -0.00114 -0.00189 D5 3.13581 0.00012 0.00000 -0.00130 -0.00130 3.13450 D6 3.13954 0.00006 0.00000 -0.00077 -0.00077 3.13878 D7 0.00117 0.00002 0.00000 -0.00083 -0.00082 0.00035 D8 0.00301 0.00003 0.00000 -0.00058 -0.00058 0.00244 D9 -3.13536 -0.00001 0.00000 -0.00064 -0.00063 -3.13599 D10 3.13979 -0.00016 0.00000 0.00006 0.00006 3.13985 D11 -0.00491 -0.00006 0.00000 -0.00099 -0.00099 -0.00589 D12 -0.00671 -0.00007 0.00000 -0.00005 -0.00005 -0.00676 D13 3.13178 0.00003 0.00000 -0.00110 -0.00110 3.13068 D14 0.00372 0.00007 0.00000 0.00118 0.00118 0.00490 D15 -3.11427 -0.00027 0.00000 -0.00554 -0.00553 -3.11980 D16 -3.14107 0.00011 0.00000 0.00125 0.00124 -3.13982 D17 0.02413 -0.00023 0.00000 -0.00548 -0.00546 0.01867 D18 3.11018 -0.00007 0.00000 -0.00117 -0.00117 3.10901 D19 -0.00660 -0.00009 0.00000 -0.00107 -0.00107 -0.00767 D20 -0.05512 0.00025 0.00000 0.00545 0.00546 -0.04966 D21 3.11128 0.00022 0.00000 0.00554 0.00556 3.11684 D22 1.01358 0.00255 0.00000 -0.03713 -0.03713 0.97645 D23 -1.36998 -0.00169 0.00000 -0.03816 -0.03815 -1.40813 D24 -3.08988 -0.00169 0.00000 -0.04684 -0.04683 -3.13672 D25 -2.15384 0.00259 0.00000 -0.03732 -0.03733 -2.19117 D26 1.74579 -0.00166 0.00000 -0.03835 -0.03835 1.70745 D27 0.02589 -0.00165 0.00000 -0.04703 -0.04703 -0.02114 D28 0.00290 0.00004 0.00000 0.00042 0.00043 0.00332 D29 -3.12278 -0.00006 0.00000 0.00426 0.00427 -3.11851 D30 -3.11326 -0.00008 0.00000 0.00042 0.00042 -3.11284 D31 0.04425 -0.00018 0.00000 0.00426 0.00426 0.04851 D32 3.13690 -0.00320 0.00000 0.00486 0.00485 -3.14143 D33 0.65772 -0.00392 0.00000 -0.02057 -0.02059 0.63714 D34 -1.24730 -0.00491 0.00000 -0.01411 -0.01410 -1.26140 D35 -0.76704 0.00069 0.00000 0.00400 0.00400 -0.76304 D36 3.03698 -0.00002 0.00000 -0.02143 -0.02144 3.01553 D37 1.13195 -0.00102 0.00000 -0.01497 -0.01496 1.11700 D38 0.96346 0.00350 0.00000 0.01891 0.01891 0.98238 D39 -1.51571 0.00278 0.00000 -0.00652 -0.00653 -1.52224 D40 2.86245 0.00179 0.00000 -0.00006 -0.00004 2.86241 D41 1.11351 -0.00036 0.00000 0.02252 0.02248 1.13599 D42 -2.89610 -0.00060 0.00000 0.01691 0.01692 -2.87918 D43 -0.88463 0.00044 0.00000 0.02299 0.02302 -0.86161 D44 0.00635 0.00387 0.00000 0.02517 0.02514 0.03148 D45 3.10758 0.00368 0.00000 0.02154 0.02150 3.12908 D46 2.48775 0.00431 0.00000 0.05034 0.05033 2.53808 D47 -0.69420 0.00412 0.00000 0.04671 0.04669 -0.64750 D48 -1.86893 -0.00158 0.00000 0.01904 0.01910 -1.84984 D49 1.23231 -0.00177 0.00000 0.01541 0.01546 1.24777 D50 -0.42632 -0.00089 0.00000 0.02801 0.02813 -0.39819 D51 1.74090 0.00066 0.00000 0.03395 0.03383 1.77473 D52 -2.50894 -0.00115 0.00000 0.02903 0.02903 -2.47990 D53 3.08647 -0.00018 0.00000 -0.00271 -0.00270 3.08376 D54 -0.11826 0.00008 0.00000 -0.00052 -0.00051 -0.11877 D55 -0.01560 0.00007 0.00000 0.00068 0.00068 -0.01492 D56 3.06286 0.00033 0.00000 0.00287 0.00287 3.06573 D57 -3.09805 0.00017 0.00000 0.00303 0.00303 -3.09503 D58 0.03615 0.00017 0.00000 0.00297 0.00296 0.03911 D59 0.00592 -0.00004 0.00000 -0.00017 -0.00017 0.00575 D60 3.14013 -0.00003 0.00000 -0.00024 -0.00023 3.13990 D61 0.01129 -0.00009 0.00000 -0.00070 -0.00070 0.01059 D62 3.13552 -0.00013 0.00000 -0.00129 -0.00129 3.13423 D63 -3.06648 -0.00042 0.00000 -0.00303 -0.00303 -3.06951 D64 0.05775 -0.00046 0.00000 -0.00362 -0.00362 0.05413 D65 0.00318 0.00003 0.00000 0.00020 0.00020 0.00338 D66 3.13548 0.00003 0.00000 0.00050 0.00050 3.13598 D67 -3.12109 0.00004 0.00000 0.00074 0.00074 -3.12035 D68 0.01122 0.00004 0.00000 0.00104 0.00104 0.01225 D69 -0.01275 0.00004 0.00000 0.00032 0.00032 -0.01243 D70 3.13558 0.00007 0.00000 0.00077 0.00076 3.13634 D71 3.13810 0.00003 0.00000 0.00002 0.00002 3.13812 D72 0.00323 0.00007 0.00000 0.00047 0.00047 0.00370 D73 -3.14032 0.00001 0.00000 0.00055 0.00055 -3.13976 D74 0.00152 0.00012 0.00000 0.00108 0.00108 0.00260 D75 -0.00813 0.00008 0.00000 0.00085 0.00085 -0.00728 D76 3.13371 0.00019 0.00000 0.00138 0.00138 3.13509 D77 0.00813 -0.00008 0.00000 -0.00037 -0.00037 0.00776 D78 -3.12603 -0.00010 0.00000 -0.00030 -0.00030 -3.12633 D79 -3.14021 -0.00012 0.00000 -0.00083 -0.00083 -3.14104 D80 0.00882 -0.00014 0.00000 -0.00077 -0.00077 0.00805 D81 0.00376 0.00003 0.00000 0.00012 0.00011 0.00388 D82 -3.13473 -0.00007 0.00000 0.00118 0.00117 -3.13356 D83 3.12896 0.00017 0.00000 -0.00377 -0.00376 3.12520 D84 -0.00953 0.00007 0.00000 -0.00271 -0.00270 -0.01223 Item Value Threshold Converged? Maximum Force 0.082095 0.000450 NO RMS Force 0.010464 0.000300 NO Maximum Displacement 0.155367 0.001800 NO RMS Displacement 0.033484 0.001200 NO Predicted change in Energy=-2.487553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.049421 -1.215086 0.049735 2 8 0 -6.415737 0.066328 -0.239243 3 6 0 -5.008879 0.178269 -0.107935 4 6 0 -4.202149 -0.888370 0.289477 5 6 0 -2.820606 -0.725944 0.399924 6 6 0 -2.212805 0.507571 0.121593 7 6 0 -0.717849 0.672819 0.288614 8 6 0 0.159246 -0.222465 -0.422549 9 6 0 1.598833 -0.129315 -0.315265 10 6 0 2.273855 0.806797 0.510762 11 6 0 3.651135 0.806238 0.625730 12 6 0 4.428192 -0.119847 -0.086947 13 6 0 3.785831 -1.047176 -0.925074 14 6 0 2.411000 -1.050984 -1.029361 15 1 0 1.927708 -1.782899 -1.670109 16 1 0 4.376160 -1.764236 -1.484372 17 7 0 5.864895 -0.116698 0.027013 18 8 0 6.549091 -0.948394 -0.616673 19 8 0 6.450026 0.770333 0.816577 20 1 0 4.141208 1.537410 1.258830 21 1 0 1.695025 1.568949 1.013832 22 1 0 -0.192890 -0.497359 -1.418548 23 1 0 -0.424012 0.843409 1.324503 24 6 0 -3.038472 1.565837 -0.279389 25 6 0 -4.416823 1.406503 -0.395805 26 1 0 -5.033872 2.240431 -0.715745 27 1 0 -2.572245 2.511954 -0.515927 28 1 0 -2.212834 -1.577569 0.691419 29 1 0 -4.641847 -1.853894 0.513162 30 1 0 -8.119517 -1.096640 -0.108442 31 1 0 -6.663786 -1.986482 -0.619091 32 1 0 -6.862363 -1.504015 1.085410 33 8 0 -0.282138 2.446736 -0.165811 34 1 0 -0.686319 3.132458 0.469881 35 1 0 -0.069963 -1.488395 0.373307 36 8 0 -0.041746 -2.394403 0.916228 37 1 0 -0.346201 -2.144790 1.829907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458452 0.000000 3 C 2.475905 1.417400 0.000000 4 C 2.875965 2.467988 1.395159 0.000000 5 C 4.271389 3.736469 2.421583 1.395436 0.000000 6 C 5.134740 4.241407 2.824739 2.436047 1.403014 7 C 6.611357 5.754337 4.337599 3.818070 2.527947 8 C 7.291997 6.583875 5.193177 4.469024 3.132007 9 C 8.723784 8.017318 6.618115 5.881604 4.516514 10 C 9.551126 8.753274 7.335942 6.697849 5.321194 11 C 10.905017 10.131020 8.713693 8.041072 6.654472 12 C 11.530560 10.846596 9.441801 8.672664 7.290368 13 C 10.880309 10.285050 8.917194 8.081348 6.745652 14 C 9.523179 8.932187 7.577249 6.745333 5.433066 15 H 9.158008 8.664877 7.375826 6.497331 5.286650 16 H 11.541184 11.016640 9.682296 8.803469 7.511462 17 N 12.960961 12.284882 10.878611 10.099987 8.714824 18 O 13.617443 13.009954 11.623892 10.789526 9.427310 19 O 13.666199 12.928196 11.511375 10.793422 9.399843 20 H 11.587420 10.763707 9.350903 8.742749 7.370708 21 H 9.227441 8.343413 6.937916 6.429601 5.102386 22 H 7.048617 6.358643 5.036659 4.375431 3.203745 23 H 7.053969 6.240988 4.849257 4.283067 3.010213 24 C 4.891785 3.695411 2.416039 2.775047 2.400248 25 C 3.741899 2.411688 1.393542 2.404608 2.780005 26 H 4.072958 2.619796 2.150016 3.389931 3.865572 27 H 5.852854 4.563998 3.398489 3.855835 3.374085 28 H 4.892415 4.607920 3.397029 2.143345 1.086104 29 H 2.533624 2.720304 2.156424 1.084254 2.145230 30 H 1.088189 2.066995 3.361765 3.943030 5.336133 31 H 1.091373 2.102341 2.772390 2.844468 4.171016 32 H 1.091373 2.102417 2.773005 2.844163 4.172659 33 O 7.697500 6.579725 5.243221 5.166886 4.102411 34 H 7.717948 6.536837 5.267411 5.344218 4.409914 35 H 6.992297 6.562105 5.234716 4.176364 2.854483 36 O 7.158848 6.929507 5.686823 4.468770 3.282131 37 H 6.997608 6.783045 5.558093 4.338185 3.190714 6 7 8 9 10 6 C 0.000000 7 C 1.513307 0.000000 8 C 2.540801 1.441035 0.000000 9 C 3.889094 2.524897 1.446581 0.000000 10 C 4.513436 3.002930 2.530222 1.419255 0.000000 11 C 5.893144 4.384001 3.788193 2.443906 1.382070 12 C 6.673828 5.220259 4.283346 2.838572 2.420143 13 C 6.284615 4.971374 3.752972 2.448938 2.790146 14 C 5.013319 3.807657 2.474886 1.420923 2.417052 15 H 5.059674 4.106839 2.668111 2.162892 3.403314 16 H 7.152251 5.918754 4.613771 3.428312 3.874334 17 N 8.102339 6.635080 5.724309 4.279790 3.739308 18 O 8.912671 7.500420 6.433878 5.026609 4.757043 19 O 8.694636 7.187954 6.488065 5.062066 4.187512 20 H 6.536617 5.029838 4.666928 3.423364 2.140189 21 H 4.146535 2.674126 2.762421 2.158670 1.081202 22 H 2.731662 2.135252 1.091596 2.136108 3.392328 23 H 2.181642 1.090187 2.128020 2.779736 2.818155 24 C 1.400870 2.550568 3.666595 4.937552 5.424139 25 C 2.435872 3.832640 4.857434 6.209133 6.778398 26 H 3.415019 4.700447 5.755024 7.054705 7.547351 27 H 2.133818 2.732853 3.866110 4.941099 5.238924 28 H 2.161599 2.731571 2.950253 4.199959 5.084114 29 H 3.410291 4.672522 5.156317 6.527369 7.409873 30 H 6.125002 7.620586 8.330712 9.768562 10.584359 31 H 5.155593 6.576471 7.050117 8.474210 9.431882 32 H 5.156918 6.567232 7.295156 8.685823 9.441427 33 O 2.751443 1.882320 2.717604 3.193185 3.111310 34 H 3.056386 2.466510 3.573083 4.059253 3.764704 35 H 2.939219 2.257826 1.512779 2.259670 3.283335 36 O 3.710309 3.202947 2.559303 3.055928 3.971661 37 H 3.665729 3.233052 3.004058 3.528039 4.161334 11 12 13 14 15 11 C 0.000000 12 C 1.403339 0.000000 13 C 2.420388 1.405355 0.000000 14 C 2.779664 2.413342 1.378786 0.000000 15 H 3.865839 3.394785 2.132836 1.086200 0.000000 16 H 3.403752 2.158592 1.084194 2.139536 2.455558 17 N 2.472045 1.441219 2.468758 3.730711 4.599771 18 O 3.608386 2.337802 2.782171 4.159884 4.812828 19 O 2.805620 2.386753 3.665327 4.799834 5.757948 20 H 1.084251 2.154060 3.402325 3.863835 4.950023 21 H 2.135115 3.396166 3.869746 3.398721 4.300299 22 H 4.544773 4.823906 4.046732 2.690392 2.492555 23 H 4.134790 5.144311 5.133974 4.143271 4.625558 24 C 6.793163 7.656998 7.335929 6.091547 6.149071 25 C 8.154495 8.981059 8.578123 7.284216 7.214514 26 H 8.904258 9.772254 9.414847 8.146036 8.097012 27 H 6.553114 7.491096 7.297941 6.147428 6.326727 28 H 6.330322 6.843539 6.235250 4.961675 4.771065 29 H 8.709909 9.253791 8.587495 7.264068 6.923204 30 H 11.946054 12.585689 11.933426 10.570807 10.191000 31 H 10.758552 11.260527 10.496209 9.132098 8.657935 32 H 10.774145 11.435338 10.845957 9.522224 9.216073 33 O 4.334560 5.364772 5.415928 4.498084 5.003614 34 H 4.924337 6.086523 6.278166 5.416853 5.964347 35 H 4.378999 4.724210 4.092385 2.883398 2.872799 36 O 4.895494 5.114715 4.455980 3.406766 3.307843 37 H 5.112465 5.528973 5.086095 4.119949 4.189479 16 17 18 19 20 16 H 0.000000 17 N 2.686075 0.000000 18 O 2.477929 1.254662 0.000000 19 O 4.002415 1.323863 2.240098 0.000000 20 H 4.298980 2.687851 3.936323 2.472779 0.000000 21 H 4.953749 4.604674 5.705920 4.825632 2.458623 22 H 4.741890 6.239495 6.804465 7.122581 5.485713 23 H 6.142576 6.492737 7.456735 6.893165 4.618136 24 C 8.216941 9.066131 9.917484 9.584652 7.342664 25 C 9.410372 10.402530 11.218093 10.952762 8.717502 26 H 10.255576 11.175458 12.014303 11.678575 9.411444 27 H 8.216082 8.853808 9.756174 9.284944 7.012128 28 H 6.941451 8.235610 8.881346 8.976271 7.099218 29 H 9.237024 10.660479 11.284217 11.402117 9.444523 30 H 12.588916 14.019358 14.678159 14.717773 12.614794 31 H 11.076032 12.683902 13.253594 13.477137 11.519214 32 H 11.531517 12.846320 13.530444 13.507947 11.417482 33 O 6.416435 6.662912 7.641720 7.006957 4.735237 34 H 7.309269 7.326087 8.377656 7.525108 5.145059 35 H 4.826497 6.101148 6.714428 6.914376 5.260571 36 O 5.067335 6.392734 6.919528 7.222783 5.750968 37 H 5.781864 6.778000 7.413647 7.464146 5.832800 21 22 23 24 25 21 H 0.000000 22 H 3.708143 0.000000 23 H 2.261248 3.061929 0.000000 24 C 4.906977 3.694834 3.151154 0.000000 25 C 6.274405 4.744714 4.383957 1.392405 0.000000 26 H 6.979999 5.605759 5.231166 2.151071 1.085609 27 H 4.630229 3.941068 3.284224 1.080951 2.153815 28 H 5.027513 3.114320 3.076007 3.391924 3.865788 29 H 7.219589 5.036358 5.071869 3.859211 3.392204 30 H 10.231818 8.056484 8.064609 5.738905 4.478643 31 H 9.229152 6.687982 7.121841 5.086970 4.075665 32 H 9.092696 7.194792 6.857108 5.090070 4.079924 33 O 2.463990 3.200784 2.193586 2.895903 4.269731 34 H 2.900215 4.121312 2.457423 2.923752 4.200594 35 H 3.587870 2.051343 2.543115 4.308873 5.278935 36 O 4.328286 3.012108 3.285764 5.108166 5.942190 37 H 4.315603 3.645544 3.031637 5.046405 5.842554 26 27 28 29 30 26 H 0.000000 27 H 2.484605 0.000000 28 H 4.951312 4.279142 0.000000 29 H 4.292714 4.939930 2.451170 0.000000 30 H 4.585418 6.630250 5.979965 3.613034 0.000000 31 H 4.531308 6.081716 4.657856 2.321166 1.780937 32 H 4.539649 6.090763 4.666772 2.319607 1.780920 33 O 4.787898 2.317633 4.545048 6.161452 8.601355 34 H 4.593761 2.216655 4.956176 6.364886 8.571590 35 H 6.303219 4.801556 2.168188 4.588602 8.073467 36 O 7.004737 5.703230 2.330532 4.649251 8.245273 37 H 6.905416 5.669521 2.258808 4.502334 8.079620 31 32 33 34 35 31 H 0.000000 32 H 1.782564 0.000000 33 O 7.783592 7.776461 0.000000 34 H 7.944778 7.747210 1.018666 0.000000 35 H 6.686661 6.829643 3.977553 4.662778 0.000000 36 O 6.809920 6.880569 4.966410 5.582194 1.056603 37 H 6.777502 6.589783 5.006906 5.460283 1.621371 36 37 36 O 0.000000 37 H 0.994891 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.034922 -1.229395 0.052875 2 8 0 -6.405816 0.051143 -0.249666 3 6 0 -4.999569 0.169994 -0.117877 4 6 0 -4.189242 -0.888993 0.292469 5 6 0 -2.808479 -0.719993 0.402802 6 6 0 -2.205084 0.512669 0.111411 7 6 0 -0.710992 0.685565 0.278423 8 6 0 0.170462 -0.214231 -0.421569 9 6 0 1.609540 -0.114313 -0.313552 10 6 0 2.279886 0.833605 0.502765 11 6 0 3.657009 0.839666 0.619439 12 6 0 4.438546 -0.091333 -0.081845 13 6 0 3.800843 -1.030477 -0.910318 14 6 0 2.426172 -1.040776 -1.016260 15 1 0 1.946529 -1.781692 -1.649361 16 1 0 4.394650 -1.751470 -1.460809 17 7 0 5.875079 -0.081346 0.033854 18 8 0 6.563304 -0.917549 -0.599617 19 8 0 6.455771 0.816737 0.814147 20 1 0 4.143445 1.579779 1.244909 21 1 0 1.697476 1.599100 0.996539 22 1 0 -0.179332 -0.501632 -1.414859 23 1 0 -0.419144 0.868890 1.312698 24 6 0 -3.034310 1.563170 -0.302435 25 6 0 -4.411886 1.397208 -0.418766 26 1 0 -5.031736 2.225102 -0.748801 27 1 0 -2.571433 2.508375 -0.548988 28 1 0 -2.197801 -1.565938 0.704580 29 1 0 -4.625499 -1.853645 0.526420 30 1 0 -8.105264 -1.116873 -0.107947 31 1 0 -6.645457 -2.006740 -0.606781 32 1 0 -6.848081 -1.505972 1.091956 33 8 0 -0.281543 2.455951 -0.195323 34 1 0 -0.689181 3.147184 0.432139 35 1 0 -0.054884 -1.472040 0.388146 36 8 0 -0.023869 -2.371790 0.941226 37 1 0 -0.330457 -2.113133 1.851671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0214755 0.0973979 0.0918667 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1539.4731645882 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.37D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.69D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001630 -0.000141 -0.000839 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= 24607488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1774 1425. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2788 123. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -1012.38272467 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0046 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 0.014147471 0.009622236 -0.001070224 2 8 0.016626701 -0.001354154 0.002343290 3 6 -0.022990670 -0.012222824 0.000814138 4 6 -0.000909827 -0.001620650 0.000436103 5 6 -0.000040103 0.003135858 -0.002075873 6 6 0.002176433 0.002308758 -0.001903082 7 6 0.007590334 0.024678104 0.002576319 8 6 0.005179336 0.040101583 -0.018604951 9 6 -0.008237252 -0.002154158 -0.000118157 10 6 0.006747668 -0.001891917 0.002242377 11 6 -0.002893598 0.004955557 0.004249494 12 6 0.014316225 0.001294281 0.002328605 13 6 -0.001568019 -0.005089749 -0.004389741 14 6 0.006093639 0.001223266 -0.002113497 15 1 0.001498371 0.000989125 0.000667004 16 1 -0.000561950 0.001403778 0.001440438 17 7 0.019434125 0.024953229 0.022378642 18 8 -0.013198354 0.013809517 0.010450643 19 8 -0.029830241 -0.040053753 -0.035767909 20 1 -0.000150173 -0.001484015 -0.001745134 21 1 0.001126824 -0.000836606 0.000484717 22 1 -0.000362987 -0.007138649 0.003315304 23 1 -0.002093155 -0.001411483 -0.000780529 24 6 -0.000649591 -0.004428778 0.001359092 25 6 -0.003246659 0.002726223 -0.001293584 26 1 0.000052644 -0.001403740 0.000411864 27 1 -0.002027551 0.000058620 -0.000176275 28 1 -0.002751964 0.002439265 -0.000525597 29 1 0.001794745 0.001563825 -0.000315911 30 1 0.001855773 0.004419830 -0.001032219 31 1 -0.000553183 -0.000544719 -0.000383969 32 1 -0.000664228 -0.000293732 0.000500988 33 8 -0.019917214 0.005108420 0.021358109 34 1 0.013186698 -0.034055685 -0.021676532 35 1 0.003722129 -0.022106888 0.013262541 36 8 -0.011920827 0.000900031 0.027594551 37 1 0.009018427 -0.007600004 -0.024241034 ------------------------------------------------------------------- Cartesian Forces: Max 0.040101583 RMS 0.011756118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061354825 RMS 0.008040310 Search for a saddle point. Step number 4 out of a maximum of 194 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 --- -0.05320 -0.01624 -0.00692 0.00032 0.00131 Eigenvalues --- 0.00139 0.00488 0.00512 0.00882 0.00941 Eigenvalues --- 0.01416 0.01523 0.01601 0.01670 0.01720 Eigenvalues --- 0.01731 0.01883 0.02033 0.02089 0.02184 Eigenvalues --- 0.02188 0.02269 0.02364 0.02475 0.02595 Eigenvalues --- 0.02636 0.02667 0.02698 0.02755 0.02860 Eigenvalues --- 0.03093 0.03680 0.04854 0.05063 0.05755 Eigenvalues --- 0.06370 0.07003 0.07375 0.07527 0.08124 Eigenvalues --- 0.08412 0.08490 0.09777 0.10380 0.10634 Eigenvalues --- 0.10715 0.11078 0.11148 0.11309 0.11682 Eigenvalues --- 0.11815 0.11910 0.12317 0.12692 0.13161 Eigenvalues --- 0.14805 0.15463 0.15710 0.15992 0.16755 Eigenvalues --- 0.17424 0.17608 0.18823 0.19026 0.19322 Eigenvalues --- 0.19524 0.20030 0.20700 0.22438 0.23849 Eigenvalues --- 0.24085 0.24416 0.26226 0.27422 0.28034 Eigenvalues --- 0.28862 0.29031 0.29487 0.30766 0.32750 Eigenvalues --- 0.33042 0.33483 0.33770 0.33839 0.34342 Eigenvalues --- 0.34632 0.34744 0.34795 0.35068 0.35232 Eigenvalues --- 0.35611 0.36048 0.36467 0.38125 0.38977 Eigenvalues --- 0.40346 0.40613 0.42305 0.42658 0.42955 Eigenvalues --- 0.43633 0.44478 0.47105 0.47910 0.48161 Eigenvectors required to have negative eigenvalues: R16 A59 R37 A25 R14 1 0.85637 0.24121 -0.20869 -0.12937 -0.12021 D44 D35 D26 D45 D37 1 -0.10632 0.10157 -0.08955 -0.08905 0.08859 RFO step: Lambda0=1.060714448D-02 Lambda=-5.33052715D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.06051311 RMS(Int)= 0.00295112 Iteration 2 RMS(Cart)= 0.00311272 RMS(Int)= 0.00003987 Iteration 3 RMS(Cart)= 0.00000847 RMS(Int)= 0.00003936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75608 -0.01844 0.00000 -0.02035 -0.02035 2.73573 R2 2.05638 -0.00119 0.00000 -0.00081 -0.00081 2.05557 R3 2.06240 0.00043 0.00000 0.00073 0.00073 2.06313 R4 2.06240 0.00043 0.00000 0.00074 0.00074 2.06313 R5 2.67850 -0.03215 0.00000 -0.04423 -0.04423 2.63427 R6 2.63647 -0.00279 0.00000 -0.00050 -0.00050 2.63597 R7 2.63341 -0.00413 0.00000 0.00152 0.00151 2.63493 R8 2.63699 -0.00254 0.00000 -0.00059 -0.00059 2.63640 R9 2.04894 -0.00219 0.00000 -0.00174 -0.00174 2.04720 R10 2.65131 -0.00344 0.00000 -0.00229 -0.00229 2.64902 R11 2.05244 -0.00359 0.00000 -0.00144 -0.00144 2.05100 R12 2.85974 -0.00295 0.00000 -0.00896 -0.00896 2.85078 R13 2.64726 -0.00170 0.00000 0.00067 0.00067 2.64793 R14 2.72316 -0.00241 0.00000 -0.01796 -0.01796 2.70520 R15 2.06015 -0.00152 0.00000 -0.00237 -0.00237 2.05779 R16 3.55707 -0.02877 0.00000 0.12885 0.12885 3.68592 R17 2.73364 -0.00737 0.00000 0.01032 0.01032 2.74396 R18 2.06282 -0.00111 0.00000 -0.00093 -0.00093 2.06189 R19 2.85874 0.03272 0.00000 0.01029 0.01029 2.86903 R20 2.68200 0.00195 0.00000 -0.00472 -0.00472 2.67728 R21 2.68515 0.00205 0.00000 -0.00540 -0.00540 2.67976 R22 2.61173 -0.00724 0.00000 0.00152 0.00152 2.61325 R23 2.04317 -0.00097 0.00000 0.00034 0.00034 2.04351 R24 2.65193 -0.00066 0.00000 -0.00688 -0.00688 2.64505 R25 2.04894 -0.00209 0.00000 -0.00157 -0.00157 2.04737 R26 2.65574 -0.00078 0.00000 -0.00842 -0.00842 2.64731 R27 2.72351 -0.02376 0.00000 0.02638 0.02638 2.74989 R28 2.60553 -0.00724 0.00000 0.00235 0.00235 2.60787 R29 2.04883 -0.00198 0.00000 -0.00200 -0.00200 2.04683 R30 2.05262 -0.00173 0.00000 -0.00124 -0.00124 2.05138 R31 2.37097 -0.02171 0.00000 0.00454 0.00454 2.37551 R32 2.50174 -0.06135 0.00000 -0.23562 -0.23562 2.26612 R33 2.63126 -0.00364 0.00000 -0.00399 -0.00399 2.62727 R34 2.04270 -0.00078 0.00000 -0.00027 -0.00027 2.04243 R35 2.05150 -0.00123 0.00000 -0.00098 -0.00098 2.05052 R36 1.92500 -0.04168 0.00000 -0.05248 -0.05248 1.87252 R37 1.99669 0.00740 0.00000 0.08065 0.08065 2.07734 R38 1.88007 -0.02694 0.00000 -0.02248 -0.02248 1.85759 A1 1.87846 -0.00823 0.00000 -0.00863 -0.00863 1.86983 A2 1.92417 0.00216 0.00000 0.00414 0.00413 1.92830 A3 1.92427 0.00218 0.00000 0.00407 0.00406 1.92834 A4 1.91275 0.00157 0.00000 0.00009 0.00009 1.91284 A5 1.91272 0.00156 0.00000 0.00012 0.00012 1.91285 A6 1.91120 0.00066 0.00000 0.00008 0.00007 1.91127 A7 2.07407 -0.00937 0.00000 -0.00271 -0.00271 2.07136 A8 2.14117 0.00694 0.00000 0.01164 0.01164 2.15280 A9 2.06255 -0.00970 0.00000 -0.01093 -0.01093 2.05161 A10 2.07946 0.00276 0.00000 -0.00071 -0.00071 2.07876 A11 2.10138 -0.00262 0.00000 -0.00162 -0.00162 2.09976 A12 2.10028 0.00233 0.00000 0.00284 0.00284 2.10311 A13 2.08153 0.00030 0.00000 -0.00122 -0.00122 2.08031 A14 2.11242 0.00174 0.00000 0.00240 0.00239 2.11481 A15 2.07601 -0.00174 0.00000 -0.00152 -0.00154 2.07446 A16 2.09463 0.00001 0.00000 -0.00071 -0.00073 2.09390 A17 2.09678 0.00173 0.00000 -0.00039 -0.00039 2.09639 A18 2.05513 -0.00138 0.00000 -0.00124 -0.00123 2.05390 A19 2.13099 -0.00034 0.00000 0.00159 0.00159 2.13258 A20 2.07027 0.00214 0.00000 0.00773 0.00757 2.07784 A21 1.96949 -0.00052 0.00000 0.00858 0.00820 1.97770 A22 1.88066 -0.00429 0.00000 -0.01056 -0.01053 1.87014 A23 1.98460 0.00042 0.00000 0.01045 0.01024 1.99484 A24 1.90230 -0.00107 0.00000 0.00478 0.00485 1.90716 A25 1.59034 0.00284 0.00000 -0.03340 -0.03335 1.55699 A26 2.12834 0.00092 0.00000 0.00392 0.00391 2.13225 A27 1.99369 -0.00037 0.00000 0.00372 0.00371 1.99740 A28 1.73965 0.00637 0.00000 -0.00399 -0.00398 1.73567 A29 1.98768 0.00043 0.00000 -0.00192 -0.00194 1.98574 A30 1.73722 -0.00547 0.00000 -0.00267 -0.00267 1.73455 A31 1.79302 -0.00269 0.00000 -0.00269 -0.00269 1.79034 A32 2.16392 0.00039 0.00000 -0.00423 -0.00424 2.15968 A33 2.08263 -0.00110 0.00000 0.00081 0.00081 2.08344 A34 2.03585 0.00071 0.00000 0.00365 0.00363 2.03949 A35 2.12013 0.00001 0.00000 -0.00072 -0.00072 2.11940 A36 2.07273 0.00083 0.00000 -0.00014 -0.00014 2.07260 A37 2.08873 -0.00082 0.00000 0.00073 0.00073 2.08946 A38 2.10578 -0.00332 0.00000 -0.00616 -0.00615 2.09962 A39 2.09292 0.00254 0.00000 0.00139 0.00139 2.09431 A40 2.08435 0.00077 0.00000 0.00477 0.00477 2.08912 A41 2.07741 0.00590 0.00000 0.00995 0.00995 2.08737 A42 2.10643 -0.00257 0.00000 -0.00389 -0.00389 2.10254 A43 2.09931 -0.00333 0.00000 -0.00606 -0.00607 2.09324 A44 2.09752 -0.00347 0.00000 -0.00519 -0.00518 2.09233 A45 2.08885 0.00109 0.00000 0.00172 0.00172 2.09057 A46 2.09680 0.00238 0.00000 0.00347 0.00347 2.10027 A47 2.12956 0.00018 0.00000 -0.00154 -0.00154 2.12802 A48 2.07056 0.00074 0.00000 0.00290 0.00290 2.07346 A49 2.08305 -0.00091 0.00000 -0.00136 -0.00136 2.08169 A50 2.09624 -0.00006 0.00000 -0.02108 -0.02108 2.07517 A51 2.08200 -0.00375 0.00000 -0.00199 -0.00199 2.08001 A52 2.10494 0.00381 0.00000 0.02307 0.02307 2.12801 A53 2.11874 0.00117 0.00000 -0.00002 -0.00002 2.11872 A54 2.05966 0.00133 0.00000 0.00011 0.00011 2.05977 A55 2.10461 -0.00250 0.00000 -0.00017 -0.00017 2.10444 A56 2.09920 -0.00166 0.00000 0.00117 0.00117 2.10037 A57 2.09029 0.00002 0.00000 -0.00327 -0.00327 2.08701 A58 2.09369 0.00165 0.00000 0.00209 0.00209 2.09579 A59 1.97348 -0.01566 0.00000 0.01007 0.01007 1.98355 A60 1.82201 0.00181 0.00000 0.00079 0.00079 1.82281 A61 3.31997 -0.00553 0.00000 -0.00399 -0.00399 3.31598 A62 3.11686 -0.00262 0.00000 -0.01456 -0.01456 3.10230 D1 -3.14092 0.00001 0.00000 0.00055 0.00055 -3.14037 D2 -1.05548 -0.00182 0.00000 -0.00218 -0.00219 -1.05767 D3 1.05679 0.00183 0.00000 0.00328 0.00329 1.06008 D4 -0.00189 0.00003 0.00000 -0.00100 -0.00100 -0.00289 D5 3.13450 0.00009 0.00000 -0.00132 -0.00132 3.13318 D6 3.13878 0.00006 0.00000 -0.00153 -0.00153 3.13725 D7 0.00035 0.00004 0.00000 -0.00137 -0.00137 -0.00102 D8 0.00244 0.00004 0.00000 -0.00118 -0.00117 0.00126 D9 -3.13599 0.00002 0.00000 -0.00101 -0.00101 -3.13701 D10 3.13985 -0.00013 0.00000 -0.00028 -0.00028 3.13957 D11 -0.00589 -0.00006 0.00000 -0.00173 -0.00173 -0.00763 D12 -0.00676 -0.00006 0.00000 -0.00055 -0.00055 -0.00730 D13 3.13068 0.00001 0.00000 -0.00200 -0.00200 3.12869 D14 0.00490 0.00005 0.00000 0.00278 0.00278 0.00768 D15 -3.11980 -0.00020 0.00000 -0.00860 -0.00860 -3.12840 D16 -3.13982 0.00008 0.00000 0.00263 0.00263 -3.13719 D17 0.01867 -0.00017 0.00000 -0.00876 -0.00875 0.00992 D18 3.10901 -0.00002 0.00000 -0.00405 -0.00405 3.10496 D19 -0.00767 -0.00010 0.00000 -0.00256 -0.00256 -0.01024 D20 -0.04966 0.00021 0.00000 0.00745 0.00745 -0.04221 D21 3.11684 0.00013 0.00000 0.00893 0.00894 3.12578 D22 0.97645 0.00181 0.00000 -0.07401 -0.07397 0.90248 D23 -1.40813 -0.00079 0.00000 -0.11108 -0.11113 -1.51926 D24 -3.13672 -0.00180 0.00000 -0.07087 -0.07087 3.07560 D25 -2.19117 0.00188 0.00000 -0.07561 -0.07556 -2.26673 D26 1.70745 -0.00072 0.00000 -0.11268 -0.11273 1.59471 D27 -0.02114 -0.00173 0.00000 -0.07247 -0.07247 -0.09361 D28 0.00332 0.00007 0.00000 0.00082 0.00082 0.00414 D29 -3.11851 0.00003 0.00000 0.00551 0.00551 -3.11300 D30 -3.11284 -0.00004 0.00000 0.00237 0.00237 -3.11047 D31 0.04851 -0.00008 0.00000 0.00706 0.00706 0.05557 D32 -3.14143 -0.00172 0.00000 -0.00816 -0.00818 3.13358 D33 0.63714 -0.00343 0.00000 -0.01678 -0.01682 0.62032 D34 -1.26140 -0.00363 0.00000 -0.01281 -0.01284 -1.27424 D35 -0.76304 0.00052 0.00000 0.02844 0.02849 -0.73454 D36 3.01553 -0.00119 0.00000 0.01981 0.01985 3.03538 D37 1.11700 -0.00139 0.00000 0.02379 0.02383 1.14083 D38 0.98238 0.00348 0.00000 -0.00384 -0.00385 0.97852 D39 -1.52224 0.00177 0.00000 -0.01247 -0.01250 -1.53474 D40 2.86241 0.00158 0.00000 -0.00850 -0.00851 2.85389 D41 1.13599 0.00034 0.00000 0.01920 0.01935 1.15534 D42 -2.87918 -0.00077 0.00000 0.02483 0.02482 -2.85436 D43 -0.86161 0.00059 0.00000 0.02389 0.02375 -0.83786 D44 0.03148 0.00355 0.00000 -0.01820 -0.01819 0.01329 D45 3.12908 0.00338 0.00000 -0.01184 -0.01185 3.11724 D46 2.53808 0.00499 0.00000 -0.00775 -0.00775 2.53033 D47 -0.64750 0.00482 0.00000 -0.00139 -0.00141 -0.64891 D48 -1.84984 -0.00081 0.00000 -0.01284 -0.01283 -1.86267 D49 1.24777 -0.00098 0.00000 -0.00649 -0.00649 1.24128 D50 -0.39819 -0.00096 0.00000 0.05476 0.05475 -0.34344 D51 1.77473 0.00062 0.00000 0.05820 0.05820 1.83293 D52 -2.47990 -0.00092 0.00000 0.05366 0.05366 -2.42624 D53 3.08376 -0.00015 0.00000 0.00467 0.00467 3.08843 D54 -0.11877 0.00014 0.00000 0.00226 0.00226 -0.11652 D55 -0.01492 0.00006 0.00000 -0.00147 -0.00147 -0.01639 D56 3.06573 0.00035 0.00000 -0.00388 -0.00388 3.06185 D57 -3.09503 0.00015 0.00000 -0.00392 -0.00394 -3.09896 D58 0.03911 0.00015 0.00000 -0.00402 -0.00403 0.03508 D59 0.00575 -0.00002 0.00000 0.00178 0.00179 0.00754 D60 3.13990 -0.00001 0.00000 0.00168 0.00169 3.14159 D61 0.01059 -0.00008 0.00000 0.00025 0.00025 0.01085 D62 3.13423 -0.00013 0.00000 0.00069 0.00069 3.13492 D63 -3.06951 -0.00043 0.00000 0.00272 0.00272 -3.06679 D64 0.05413 -0.00048 0.00000 0.00315 0.00315 0.05728 D65 0.00338 0.00003 0.00000 0.00072 0.00072 0.00411 D66 3.13598 0.00003 0.00000 0.00009 0.00009 3.13607 D67 -3.12035 0.00006 0.00000 0.00032 0.00032 -3.12002 D68 0.01225 0.00006 0.00000 -0.00031 -0.00031 0.01194 D69 -0.01243 0.00004 0.00000 -0.00039 -0.00039 -0.01282 D70 3.13634 0.00007 0.00000 -0.00102 -0.00102 3.13532 D71 3.13812 0.00003 0.00000 0.00023 0.00023 3.13835 D72 0.00370 0.00007 0.00000 -0.00040 -0.00040 0.00331 D73 -3.13976 0.00005 0.00000 -0.00040 -0.00041 -3.14017 D74 0.00260 0.00011 0.00000 -0.00079 -0.00079 0.00182 D75 -0.00728 0.00010 0.00000 -0.00097 -0.00096 -0.00824 D76 3.13509 0.00016 0.00000 -0.00135 -0.00134 3.13375 D77 0.00776 -0.00008 0.00000 -0.00092 -0.00093 0.00683 D78 -3.12633 -0.00009 0.00000 -0.00084 -0.00085 -3.12718 D79 -3.14104 -0.00012 0.00000 -0.00030 -0.00030 -3.14134 D80 0.00805 -0.00014 0.00000 -0.00022 -0.00022 0.00783 D81 0.00388 -0.00000 0.00000 0.00072 0.00072 0.00459 D82 -3.13356 -0.00007 0.00000 0.00219 0.00219 -3.13137 D83 3.12520 0.00008 0.00000 -0.00409 -0.00409 3.12111 D84 -0.01223 0.00001 0.00000 -0.00262 -0.00262 -0.01485 Item Value Threshold Converged? Maximum Force 0.061355 0.000450 NO RMS Force 0.008040 0.000300 NO Maximum Displacement 0.259764 0.001800 NO RMS Displacement 0.061062 0.001200 NO Predicted change in Energy=-1.503390D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.027271 -1.204608 0.009234 2 8 0 -6.395041 0.079320 -0.208947 3 6 0 -5.009507 0.172136 -0.086857 4 6 0 -4.194214 -0.911596 0.239565 5 6 0 -2.812370 -0.747943 0.340048 6 6 0 -2.212230 0.500790 0.126630 7 6 0 -0.720901 0.661264 0.287742 8 6 0 0.153563 -0.238324 -0.401703 9 6 0 1.598855 -0.139437 -0.302793 10 6 0 2.269319 0.829507 0.483863 11 6 0 3.647849 0.841724 0.592715 12 6 0 4.418586 -0.106190 -0.090352 13 6 0 3.785421 -1.066199 -0.890354 14 6 0 2.408895 -1.080652 -0.987527 15 1 0 1.927909 -1.837311 -1.599514 16 1 0 4.379294 -1.797486 -1.424880 17 7 0 5.869800 -0.092446 0.016127 18 8 0 6.533154 -0.956573 -0.611137 19 8 0 6.398044 0.740402 0.698292 20 1 0 4.136868 1.597310 1.195828 21 1 0 1.687175 1.607265 0.958820 22 1 0 -0.199919 -0.544960 -1.387365 23 1 0 -0.419357 0.883787 1.310157 24 6 0 -3.047354 1.576423 -0.203536 25 6 0 -4.424264 1.417512 -0.312069 26 1 0 -5.050008 2.263087 -0.578284 27 1 0 -2.587785 2.535594 -0.395723 28 1 0 -2.199119 -1.609780 0.583220 29 1 0 -4.624555 -1.890182 0.415028 30 1 0 -8.096420 -1.063661 -0.133175 31 1 0 -6.656184 -1.939893 -0.707416 32 1 0 -6.836410 -1.556825 1.024842 33 8 0 -0.282399 2.494959 -0.211994 34 1 0 -0.657583 3.175138 0.403205 35 1 0 -0.066660 -1.487892 0.432021 36 8 0 -0.033813 -2.422262 1.010203 37 1 0 -0.381638 -2.174918 1.895707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447684 0.000000 3 C 2.444592 1.393996 0.000000 4 C 2.857468 2.454937 1.394894 0.000000 5 C 4.252455 3.717700 2.419960 1.395124 0.000000 6 C 5.109480 4.217363 2.824597 2.436359 1.401802 7 C 6.582503 5.725489 4.332633 3.813149 2.522467 8 C 7.257200 6.559136 5.188921 4.446086 3.099462 9 C 8.697241 7.997439 6.619226 5.869414 4.499158 10 C 9.528352 8.724328 7.330701 6.698386 5.322837 11 C 10.885133 10.103641 8.709764 8.043432 6.657725 12 C 11.498873 10.815868 9.432201 8.656664 7.272125 13 C 10.850932 10.267343 8.917950 8.060719 6.719078 14 C 9.489475 8.914090 7.577161 6.718287 5.397662 15 H 9.120507 8.653245 7.379279 6.459067 5.236303 16 H 11.511643 11.003962 9.686036 8.778394 7.479073 17 N 12.944938 12.268109 10.883012 10.099768 8.712903 18 O 13.576874 12.975864 11.609560 10.761140 9.396121 19 O 13.582966 12.842240 11.448651 10.730119 9.336768 20 H 11.571377 10.733070 9.345191 8.753055 7.384070 21 H 9.205972 8.307858 6.928101 6.438379 5.116228 22 H 6.999883 6.337028 5.033655 4.328477 3.138480 23 H 7.051122 6.218009 4.850523 4.314987 3.054532 24 C 4.859953 3.667199 2.415715 2.775223 2.398620 25 C 3.708692 2.384398 1.394343 2.404572 2.777167 26 H 4.034805 2.591209 2.148306 3.388196 3.862209 27 H 5.819118 4.534685 3.397951 3.855816 3.372449 28 H 4.879004 4.591987 3.394482 2.141486 1.085344 29 H 2.531349 2.720827 2.157135 1.083333 2.143442 30 H 1.087761 2.051058 3.325413 3.922916 5.314584 31 H 1.091759 2.096160 2.749055 2.831160 4.158465 32 H 1.091762 2.096189 2.750045 2.830932 4.161265 33 O 7.696041 6.572649 5.268465 5.206805 4.149930 34 H 7.740176 6.548072 5.310125 5.407026 4.476345 35 H 6.979191 6.550984 5.239911 4.172033 2.845155 36 O 7.168897 6.943303 5.717689 4.492764 3.312526 37 H 6.976011 6.758118 5.554853 4.344482 3.219439 6 7 8 9 10 6 C 0.000000 7 C 1.508566 0.000000 8 C 2.534247 1.431531 0.000000 9 C 3.888273 2.524108 1.452043 0.000000 10 C 4.507766 3.001364 2.530003 1.416758 0.000000 11 C 5.888463 4.383099 3.790172 2.441923 1.382875 12 C 6.662074 5.210208 4.278413 2.827918 2.413421 13 C 6.281841 4.967794 3.756933 2.446464 2.789397 14 C 5.009701 3.802132 2.477746 1.418065 2.415197 15 H 5.058364 4.101318 2.672043 2.161605 3.401314 16 H 7.151045 5.915278 4.618947 3.426229 3.872517 17 N 8.104527 6.639217 5.733344 4.283094 3.745963 18 O 8.896626 7.486434 6.423311 5.010997 4.750726 19 O 8.632557 7.131213 6.415718 4.980814 4.135249 20 H 6.531202 5.029784 4.667802 3.421063 2.141064 21 H 4.137897 2.672844 2.758475 2.156487 1.081380 22 H 2.726751 2.128940 1.091103 2.139237 3.389364 23 H 2.182159 1.088934 2.125520 2.778808 2.813306 24 C 1.401224 2.547794 3.684895 4.953916 5.412709 25 C 2.434323 3.827085 4.868915 6.221104 6.766337 26 H 3.414026 4.696488 5.776278 7.074984 7.533648 27 H 2.134085 2.732305 3.899955 4.969142 5.222630 28 H 2.159433 2.725816 2.895872 4.167916 5.091849 29 H 3.408699 4.665253 5.121142 6.504706 7.411271 30 H 6.094152 7.586225 8.295512 9.740704 10.555253 31 H 5.138219 6.556214 7.025771 8.458784 9.420899 32 H 5.140388 6.546959 7.254874 8.655939 9.428761 33 O 2.795644 1.950502 2.774327 3.238426 3.125574 34 H 3.105730 2.517321 3.599661 4.071407 3.751699 35 H 2.941359 2.251159 1.518227 2.265440 3.290870 36 O 3.751057 3.240705 2.607330 3.098524 4.019385 37 H 3.693252 3.277892 3.052036 3.591509 4.248229 11 12 13 14 15 11 C 0.000000 12 C 1.399699 0.000000 13 C 2.420452 1.400899 0.000000 14 C 2.779874 2.406939 1.380027 0.000000 15 H 3.865395 3.387892 2.132574 1.085545 0.000000 16 H 3.401636 2.154760 1.083136 2.141869 2.457919 17 N 2.478345 1.455181 2.472759 3.736541 4.603624 18 O 3.606676 2.337898 2.764058 4.143257 4.791750 19 O 2.754085 2.292800 3.551535 4.698035 5.648594 20 H 1.083419 2.153030 3.401463 3.863213 4.948743 21 H 2.136429 3.390766 3.869042 3.396180 4.297456 22 H 4.544109 4.817193 4.049894 2.693092 2.498566 23 H 4.130213 5.132950 5.130775 4.139732 4.623875 24 C 6.782297 7.654036 7.358124 6.119260 6.193188 25 C 8.143045 8.975902 8.596637 7.306786 7.252689 26 H 8.890682 9.772708 9.447028 8.184332 8.157665 27 H 6.536768 7.494098 7.337255 6.196311 6.400226 28 H 6.340110 6.819714 6.187214 4.897041 4.674233 29 H 8.713641 9.231274 8.550477 7.217473 6.855360 30 H 11.919952 12.551651 11.905943 10.540012 10.160505 31 H 10.751783 11.242498 10.479691 9.110017 8.630934 32 H 10.763803 11.402759 10.804257 9.473754 9.153098 33 O 4.339077 5.374014 5.448777 4.541971 5.057592 34 H 4.900763 6.064503 6.277142 5.426708 5.985005 35 H 4.387540 4.722224 4.094512 2.882591 2.868368 36 O 4.937867 5.138021 4.476335 3.428945 3.316797 37 H 5.199489 5.591620 5.133788 4.159030 4.202923 16 17 18 19 20 16 H 0.000000 17 N 2.684264 0.000000 18 O 2.451209 1.257065 0.000000 19 O 3.876092 1.199178 2.147693 0.000000 20 H 4.295524 2.692587 3.940765 2.468754 0.000000 21 H 4.951955 4.612163 5.702766 4.797042 2.461152 22 H 4.747570 6.246283 6.790157 7.038127 5.483606 23 H 6.139764 6.494694 7.444173 6.846305 4.613174 24 C 8.248033 9.074636 9.918082 9.525113 7.319270 25 C 9.438071 10.409392 11.215647 10.890439 8.694773 26 H 10.301296 11.186781 12.022351 11.619213 9.380268 27 H 8.268913 8.866056 9.768989 9.228472 6.973835 28 H 6.880640 8.229906 8.837746 8.913350 7.127794 29 H 9.190383 10.654692 11.243625 11.335691 9.462282 30 H 12.563854 14.000745 14.637771 14.629951 12.589693 31 H 11.059693 12.682147 13.226293 13.400480 11.516255 32 H 11.482641 12.830030 13.482654 13.436318 11.418872 33 O 6.451942 6.678043 7.650108 6.966736 4.724157 34 H 7.310199 7.309833 8.355035 7.469731 5.109261 35 H 4.828088 6.112430 6.702837 6.843142 5.269869 36 O 5.078926 6.424086 6.921130 7.174156 5.795343 37 H 5.816806 6.852007 7.455400 7.476428 5.927599 21 22 23 24 25 21 H 0.000000 22 H 3.701051 0.000000 23 H 2.254847 3.060408 0.000000 24 C 4.875222 3.742941 3.110849 0.000000 25 C 6.245066 4.780444 4.353821 1.390292 0.000000 26 H 6.941356 5.662429 5.187640 2.150015 1.085091 27 H 4.579504 4.021824 3.215676 1.080809 2.151688 28 H 5.059025 3.002307 3.148629 3.389746 3.862293 29 H 7.236420 4.963431 5.116624 3.858436 3.392584 30 H 10.200247 8.012289 8.050656 5.698075 4.435420 31 H 9.217934 6.640145 7.137351 5.063796 4.050918 32 H 9.092157 7.133416 6.871430 5.067849 4.056163 33 O 2.457240 3.260277 2.220715 2.913548 4.280883 34 H 2.874860 4.153881 2.475803 2.938543 4.217672 35 H 3.596311 2.053545 2.553503 4.321863 5.289968 36 O 4.381955 3.049621 3.341942 5.152094 5.980663 37 H 4.411650 3.669925 3.114477 5.058203 5.841460 26 27 28 29 30 26 H 0.000000 27 H 2.483975 0.000000 28 H 4.947298 4.277091 0.000000 29 H 4.291541 4.938951 2.447377 0.000000 30 H 4.532770 6.585486 5.965704 3.610750 0.000000 31 H 4.501280 6.056320 4.651897 2.321610 1.780959 32 H 4.511426 6.067677 4.658573 2.318470 1.780966 33 O 4.787278 2.313052 4.599463 6.202978 8.586554 34 H 4.592228 2.184716 5.030326 6.433853 8.578544 35 H 6.318569 4.819716 2.141284 4.575645 8.060798 36 O 7.045423 5.751498 2.351806 4.659640 8.255831 37 H 6.900014 5.683894 2.311977 4.502868 8.054136 31 32 33 34 35 31 H 0.000000 32 H 1.783239 0.000000 33 O 7.780649 7.803959 0.000000 34 H 7.961171 7.807420 0.990896 0.000000 35 H 6.702570 6.796006 4.040347 4.700411 0.000000 36 O 6.858476 6.857442 5.072930 5.664664 1.099282 37 H 6.797162 6.542516 5.124451 5.561187 1.647299 36 37 36 O 0.000000 37 H 0.982995 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.009938 -1.224299 -0.017658 2 8 0 -6.382826 0.062054 -0.236320 3 6 0 -4.998226 0.161591 -0.109037 4 6 0 -4.179194 -0.917589 0.223054 5 6 0 -2.798529 -0.747283 0.328552 6 6 0 -2.203362 0.503738 0.114610 7 6 0 -0.713436 0.671513 0.281172 8 6 0 0.167887 -0.225567 -0.402786 9 6 0 1.612305 -0.119734 -0.298464 10 6 0 2.275181 0.854109 0.488574 11 6 0 3.653203 0.872985 0.602777 12 6 0 4.430999 -0.072889 -0.075097 13 6 0 3.805433 -1.037653 -0.875356 14 6 0 2.429379 -1.058729 -0.977867 15 1 0 1.954310 -1.819010 -1.589986 16 1 0 4.404781 -1.767387 -1.405879 17 7 0 5.881706 -0.052152 0.037012 18 8 0 6.551513 -0.914612 -0.585670 19 8 0 6.403404 0.784696 0.719319 20 1 0 4.136346 1.632210 1.206057 21 1 0 1.687579 1.630232 0.959467 22 1 0 -0.180309 -0.536090 -1.389114 23 1 0 -0.416931 0.897767 1.304242 24 6 0 -3.042172 1.574720 -0.221283 25 6 0 -4.417894 1.409160 -0.334824 26 1 0 -5.046509 2.251206 -0.605421 27 1 0 -2.586311 2.535577 -0.413878 28 1 0 -2.182240 -1.605702 0.576096 29 1 0 -4.605671 -1.897764 0.399084 30 1 0 -8.079164 -1.088651 -0.164562 31 1 0 -6.632640 -1.959482 -0.731163 32 1 0 -6.821419 -1.573308 0.999493 33 8 0 -0.281498 2.506084 -0.221061 34 1 0 -0.662240 3.185911 0.391105 35 1 0 -0.049795 -1.474242 0.432941 36 8 0 -0.014874 -2.407128 1.013392 37 1 0 -0.367306 -2.159387 1.896961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0125871 0.0979551 0.0920836 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1543.0381272469 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.33D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.70D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001369 0.000106 -0.000357 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= 24299148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 842. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1739 160. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 524. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2576 705. Error on total polarization charges = 0.02378 SCF Done: E(RB3LYP) = -1012.38703389 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0042 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 0.009815906 0.006581535 -0.000422648 2 8 0.008406289 -0.001211534 0.001165112 3 6 -0.013536857 -0.008423819 0.000439663 4 6 -0.000684377 -0.001441463 0.000253973 5 6 0.000021087 0.002572189 -0.001671651 6 6 0.002535335 0.002515829 -0.002467641 7 6 0.007697217 0.014815451 0.002536917 8 6 -0.001184950 0.033679446 -0.014457581 9 6 -0.002660507 -0.001916584 0.000731571 10 6 0.003335633 -0.002228801 0.000833346 11 6 0.000615662 0.002575774 0.002405793 12 6 0.004004039 -0.003199564 -0.002114471 13 6 -0.000446460 -0.002844404 -0.002321031 14 6 0.002712618 0.001929268 -0.001054700 15 1 0.000990355 0.000760525 0.000421140 16 1 -0.000283819 0.001162281 0.001122225 17 7 -0.021559735 -0.035709669 -0.029340486 18 8 -0.009157090 0.004877969 0.003128711 19 8 0.018847819 0.033701218 0.027617625 20 1 -0.000018412 -0.000843378 -0.001025670 21 1 0.000923797 -0.000860253 0.000346158 22 1 -0.000363393 -0.005828431 0.002667374 23 1 -0.001452333 0.000037376 -0.001104922 24 6 -0.000540265 -0.003356194 0.001312186 25 6 -0.001486844 0.002652938 -0.000827628 26 1 -0.000093711 -0.001104337 0.000254833 27 1 -0.001697394 -0.000028526 -0.000019301 28 1 -0.002172845 0.001919405 -0.000393012 29 1 0.001366166 0.001105753 -0.000181285 30 1 0.001265403 0.003102257 -0.000546149 31 1 -0.000495256 -0.000458176 -0.000326398 32 1 -0.000575892 -0.000320218 0.000403399 33 8 -0.010267457 -0.002530066 0.008323936 34 1 0.004992820 -0.019923493 -0.009031951 35 1 0.003889794 -0.030399502 0.019573405 36 8 -0.009205025 0.013239356 0.008755155 37 1 0.006462680 -0.004600156 -0.014985994 ------------------------------------------------------------------- Cartesian Forces: Max 0.035709669 RMS 0.009459906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047417780 RMS 0.005606614 Search for a saddle point. Step number 5 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09928 -0.04813 -0.00294 0.00034 0.00131 Eigenvalues --- 0.00139 0.00510 0.00800 0.00882 0.01010 Eigenvalues --- 0.01416 0.01523 0.01605 0.01670 0.01720 Eigenvalues --- 0.01731 0.01887 0.02036 0.02090 0.02187 Eigenvalues --- 0.02226 0.02313 0.02449 0.02513 0.02595 Eigenvalues --- 0.02656 0.02667 0.02706 0.02858 0.02957 Eigenvalues --- 0.03163 0.03755 0.04907 0.05087 0.06331 Eigenvalues --- 0.06995 0.07375 0.07501 0.08109 0.08412 Eigenvalues --- 0.08489 0.09183 0.09772 0.10388 0.10694 Eigenvalues --- 0.10969 0.11140 0.11268 0.11310 0.11735 Eigenvalues --- 0.11909 0.12314 0.12690 0.13150 0.14686 Eigenvalues --- 0.14858 0.15458 0.15719 0.16752 0.17151 Eigenvalues --- 0.17558 0.18810 0.19010 0.19275 0.19501 Eigenvalues --- 0.19967 0.20314 0.22344 0.22908 0.23899 Eigenvalues --- 0.24084 0.26033 0.27198 0.27871 0.28560 Eigenvalues --- 0.28798 0.29134 0.30553 0.32737 0.33042 Eigenvalues --- 0.33483 0.33767 0.33839 0.34316 0.34630 Eigenvalues --- 0.34744 0.34786 0.35067 0.35228 0.35590 Eigenvalues --- 0.36043 0.36466 0.37534 0.38249 0.38980 Eigenvalues --- 0.40390 0.40618 0.42351 0.42665 0.42988 Eigenvalues --- 0.43633 0.44483 0.47875 0.48079 0.51848 Eigenvectors required to have negative eigenvalues: R16 D26 D23 R19 R37 1 -0.36917 0.35627 0.35039 -0.28573 0.26214 D27 D25 D24 D22 D51 1 0.24675 0.24649 0.24086 0.24061 -0.19332 RFO step: Lambda0=1.861954268D-03 Lambda=-6.59127991D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.04645891 RMS(Int)= 0.00296427 Iteration 2 RMS(Cart)= 0.00396758 RMS(Int)= 0.00002748 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00002734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73573 -0.01243 0.00000 -0.01786 -0.01786 2.71786 R2 2.05557 -0.00077 0.00000 -0.00049 -0.00049 2.05508 R3 2.06313 0.00036 0.00000 0.00083 0.00083 2.06395 R4 2.06313 0.00037 0.00000 0.00083 0.00083 2.06396 R5 2.63427 -0.01884 0.00000 -0.03199 -0.03199 2.60228 R6 2.63597 -0.00177 0.00000 -0.00030 -0.00030 2.63567 R7 2.63493 -0.00224 0.00000 0.00087 0.00087 2.63580 R8 2.63640 -0.00147 0.00000 -0.00056 -0.00056 2.63585 R9 2.04720 -0.00157 0.00000 -0.00151 -0.00151 2.04570 R10 2.64902 -0.00246 0.00000 -0.00285 -0.00285 2.64617 R11 2.05100 -0.00284 0.00000 -0.00224 -0.00224 2.04876 R12 2.85078 -0.00222 0.00000 0.00355 0.00355 2.85432 R13 2.64793 -0.00114 0.00000 -0.00056 -0.00056 2.64737 R14 2.70520 -0.00514 0.00000 0.01896 0.01896 2.72416 R15 2.05779 -0.00143 0.00000 0.00010 0.00010 2.05789 R16 3.68592 -0.02212 0.00000 -0.23757 -0.23757 3.44835 R17 2.74396 -0.00281 0.00000 -0.02834 -0.02834 2.71562 R18 2.06189 -0.00065 0.00000 -0.00189 -0.00189 2.05999 R19 2.86903 0.02507 0.00000 0.11224 0.11224 2.98127 R20 2.67728 0.00009 0.00000 0.00949 0.00949 2.68678 R21 2.67976 0.00026 0.00000 0.00947 0.00947 2.68922 R22 2.61325 -0.00403 0.00000 -0.00852 -0.00852 2.60474 R23 2.04351 -0.00096 0.00000 -0.00212 -0.00212 2.04140 R24 2.64505 -0.00217 0.00000 0.00581 0.00581 2.65085 R25 2.04737 -0.00117 0.00000 -0.00148 -0.00148 2.04589 R26 2.64731 -0.00158 0.00000 0.00663 0.00663 2.65394 R27 2.74989 -0.01171 0.00000 -0.03844 -0.03844 2.71145 R28 2.60787 -0.00398 0.00000 -0.00877 -0.00877 2.59911 R29 2.04683 -0.00149 0.00000 -0.00160 -0.00160 2.04523 R30 2.05138 -0.00121 0.00000 -0.00067 -0.00067 2.05072 R31 2.37551 -0.00975 0.00000 -0.00032 -0.00032 2.37519 R32 2.26612 0.04742 0.00000 0.05655 0.05655 2.32267 R33 2.62727 -0.00254 0.00000 -0.00230 -0.00230 2.62497 R34 2.04243 -0.00074 0.00000 -0.00149 -0.00149 2.04094 R35 2.05052 -0.00087 0.00000 -0.00090 -0.00090 2.04962 R36 1.87252 -0.02117 0.00000 -0.03172 -0.03172 1.84080 R37 2.07734 -0.01070 0.00000 -0.02986 -0.02986 2.04748 R38 1.85759 -0.01695 0.00000 -0.01734 -0.01734 1.84025 A1 1.86983 -0.00582 0.00000 -0.00798 -0.00797 1.86186 A2 1.92830 0.00165 0.00000 0.00442 0.00442 1.93271 A3 1.92834 0.00170 0.00000 0.00458 0.00457 1.93291 A4 1.91284 0.00099 0.00000 -0.00054 -0.00054 1.91230 A5 1.91285 0.00098 0.00000 -0.00059 -0.00058 1.91226 A6 1.91127 0.00041 0.00000 -0.00008 -0.00009 1.91118 A7 2.07136 -0.00567 0.00000 -0.00177 -0.00177 2.06959 A8 2.15280 0.00518 0.00000 0.01073 0.01073 2.16354 A9 2.05161 -0.00660 0.00000 -0.00867 -0.00867 2.04294 A10 2.07876 0.00141 0.00000 -0.00206 -0.00206 2.07669 A11 2.09976 -0.00183 0.00000 -0.00237 -0.00237 2.09739 A12 2.10311 0.00174 0.00000 0.00333 0.00333 2.10645 A13 2.08031 0.00009 0.00000 -0.00096 -0.00096 2.07935 A14 2.11481 0.00173 0.00000 0.00596 0.00596 2.12077 A15 2.07446 -0.00155 0.00000 -0.00611 -0.00611 2.06835 A16 2.09390 -0.00018 0.00000 0.00015 0.00015 2.09405 A17 2.09639 0.00150 0.00000 -0.00210 -0.00211 2.09429 A18 2.05390 -0.00150 0.00000 -0.00509 -0.00509 2.04881 A19 2.13258 0.00000 0.00000 0.00724 0.00724 2.13981 A20 2.07784 0.00184 0.00000 -0.00921 -0.00931 2.06854 A21 1.97770 -0.00032 0.00000 -0.00198 -0.00205 1.97564 A22 1.87014 -0.00408 0.00000 -0.00057 -0.00069 1.86944 A23 1.99484 0.00043 0.00000 0.00049 0.00049 1.99533 A24 1.90716 -0.00067 0.00000 -0.00960 -0.00967 1.89749 A25 1.55699 0.00218 0.00000 0.03075 0.03077 1.58775 A26 2.13225 0.00109 0.00000 0.00729 0.00719 2.13944 A27 1.99740 -0.00037 0.00000 0.00184 0.00167 1.99906 A28 1.73567 0.00508 0.00000 0.01383 0.01388 1.74955 A29 1.98574 0.00025 0.00000 0.00737 0.00720 1.99294 A30 1.73455 -0.00472 0.00000 -0.02519 -0.02518 1.70937 A31 1.79034 -0.00214 0.00000 -0.01683 -0.01683 1.77351 A32 2.15968 0.00067 0.00000 0.00583 0.00583 2.16551 A33 2.08344 -0.00084 0.00000 0.00061 0.00060 2.08404 A34 2.03949 0.00016 0.00000 -0.00657 -0.00657 2.03292 A35 2.11940 0.00025 0.00000 0.00326 0.00326 2.12266 A36 2.07260 0.00045 0.00000 0.00300 0.00299 2.07559 A37 2.08946 -0.00068 0.00000 -0.00597 -0.00598 2.08348 A38 2.09962 -0.00231 0.00000 0.00107 0.00107 2.10069 A39 2.09431 0.00172 0.00000 0.00248 0.00248 2.09680 A40 2.08912 0.00059 0.00000 -0.00357 -0.00357 2.08556 A41 2.08737 0.00414 0.00000 -0.00202 -0.00202 2.08534 A42 2.10254 -0.00415 0.00000 -0.00131 -0.00130 2.10124 A43 2.09324 0.00002 0.00000 0.00332 0.00333 2.09656 A44 2.09233 -0.00250 0.00000 0.00050 0.00049 2.09283 A45 2.09057 0.00058 0.00000 -0.00283 -0.00283 2.08774 A46 2.10027 0.00192 0.00000 0.00233 0.00233 2.10260 A47 2.12802 0.00026 0.00000 0.00377 0.00377 2.13178 A48 2.07346 0.00038 0.00000 -0.00273 -0.00274 2.07072 A49 2.08169 -0.00064 0.00000 -0.00103 -0.00103 2.08066 A50 2.07517 -0.00579 0.00000 0.00083 0.00083 2.07599 A51 2.08001 0.00033 0.00000 0.00275 0.00275 2.08276 A52 2.12801 0.00546 0.00000 -0.00357 -0.00357 2.12443 A53 2.11872 0.00113 0.00000 0.00203 0.00203 2.12075 A54 2.05977 0.00099 0.00000 0.00698 0.00698 2.06675 A55 2.10444 -0.00211 0.00000 -0.00903 -0.00903 2.09541 A56 2.10037 -0.00094 0.00000 0.00154 0.00154 2.10191 A57 2.08701 -0.00028 0.00000 -0.00331 -0.00331 2.08370 A58 2.09579 0.00122 0.00000 0.00177 0.00177 2.09756 A59 1.98355 -0.01392 0.00000 -0.08192 -0.08192 1.90163 A60 1.82281 0.00079 0.00000 0.01097 0.01097 1.83378 A61 3.31598 -0.00470 0.00000 -0.02861 -0.02861 3.28737 A62 3.10230 -0.00205 0.00000 0.00587 0.00586 3.10817 D1 -3.14037 -0.00000 0.00000 0.00042 0.00042 -3.13996 D2 -1.05767 -0.00138 0.00000 -0.00255 -0.00256 -1.06024 D3 1.06008 0.00136 0.00000 0.00334 0.00336 1.06344 D4 -0.00289 0.00001 0.00000 -0.00114 -0.00114 -0.00402 D5 3.13318 0.00007 0.00000 -0.00104 -0.00104 3.13214 D6 3.13725 0.00010 0.00000 0.00013 0.00013 3.13738 D7 -0.00102 0.00006 0.00000 0.00003 0.00003 -0.00099 D8 0.00126 0.00005 0.00000 0.00005 0.00005 0.00131 D9 -3.13701 0.00002 0.00000 -0.00005 -0.00005 -3.13706 D10 3.13957 -0.00010 0.00000 0.00034 0.00034 3.13991 D11 -0.00763 -0.00004 0.00000 0.00013 0.00013 -0.00750 D12 -0.00730 -0.00002 0.00000 0.00048 0.00048 -0.00682 D13 3.12869 0.00004 0.00000 0.00027 0.00027 3.12895 D14 0.00768 -0.00002 0.00000 -0.00060 -0.00060 0.00707 D15 -3.12840 -0.00013 0.00000 -0.00101 -0.00102 -3.12941 D16 -3.13719 0.00002 0.00000 -0.00050 -0.00050 -3.13769 D17 0.00992 -0.00009 0.00000 -0.00091 -0.00091 0.00901 D18 3.10496 -0.00001 0.00000 0.00254 0.00254 3.10750 D19 -0.01024 -0.00003 0.00000 0.00065 0.00065 -0.00959 D20 -0.04221 0.00009 0.00000 0.00294 0.00293 -0.03928 D21 3.12578 0.00008 0.00000 0.00105 0.00105 3.12683 D22 0.90248 0.00133 0.00000 0.00881 0.00882 0.91130 D23 -1.51926 -0.00134 0.00000 0.02247 0.02245 -1.49681 D24 3.07560 -0.00181 0.00000 -0.01183 -0.01183 3.06377 D25 -2.26673 0.00132 0.00000 0.01059 0.01060 -2.25613 D26 1.59471 -0.00135 0.00000 0.02424 0.02423 1.61894 D27 -0.09361 -0.00182 0.00000 -0.01005 -0.01004 -0.10366 D28 0.00414 0.00004 0.00000 -0.00015 -0.00015 0.00399 D29 -3.11300 -0.00004 0.00000 0.00068 0.00068 -3.11232 D30 -3.11047 0.00000 0.00000 -0.00193 -0.00193 -3.11240 D31 0.05557 -0.00008 0.00000 -0.00110 -0.00110 0.05447 D32 3.13358 -0.00146 0.00000 0.00640 0.00643 3.14000 D33 0.62032 -0.00314 0.00000 -0.02355 -0.02353 0.59679 D34 -1.27424 -0.00329 0.00000 -0.01226 -0.01221 -1.28645 D35 -0.73454 0.00096 0.00000 -0.00840 -0.00840 -0.74294 D36 3.03538 -0.00072 0.00000 -0.03835 -0.03835 2.99703 D37 1.14083 -0.00087 0.00000 -0.02705 -0.02704 1.11379 D38 0.97852 0.00336 0.00000 0.02305 0.02301 1.00153 D39 -1.53474 0.00168 0.00000 -0.00690 -0.00694 -1.54168 D40 2.85389 0.00153 0.00000 0.00439 0.00437 2.85826 D41 1.15534 0.00034 0.00000 0.01907 0.01912 1.17446 D42 -2.85436 -0.00073 0.00000 0.00024 0.00026 -2.85410 D43 -0.83786 0.00046 0.00000 0.01102 0.01095 -0.82692 D44 0.01329 0.00275 0.00000 0.04671 0.04665 0.05995 D45 3.11724 0.00259 0.00000 0.04214 0.04208 -3.12387 D46 2.53033 0.00421 0.00000 0.07468 0.07472 2.60505 D47 -0.64891 0.00406 0.00000 0.07012 0.07014 -0.57877 D48 -1.86267 -0.00059 0.00000 0.04480 0.04483 -1.81784 D49 1.24128 -0.00074 0.00000 0.04024 0.04026 1.28153 D50 -0.34344 -0.00089 0.00000 -0.00214 -0.00210 -0.34554 D51 1.83293 0.00068 0.00000 0.00231 0.00226 1.83519 D52 -2.42624 -0.00057 0.00000 0.00241 0.00242 -2.42383 D53 3.08843 -0.00016 0.00000 -0.00425 -0.00425 3.08418 D54 -0.11652 0.00016 0.00000 0.00081 0.00082 -0.11570 D55 -0.01639 0.00001 0.00000 0.00007 0.00007 -0.01632 D56 3.06185 0.00032 0.00000 0.00513 0.00514 3.06699 D57 -3.09896 0.00011 0.00000 0.00421 0.00421 -3.09476 D58 0.03508 0.00014 0.00000 0.00499 0.00498 0.04006 D59 0.00754 -0.00002 0.00000 0.00022 0.00022 0.00777 D60 3.14159 0.00002 0.00000 0.00099 0.00100 -3.14060 D61 0.01085 -0.00001 0.00000 -0.00015 -0.00015 0.01070 D62 3.13492 -0.00005 0.00000 -0.00070 -0.00070 3.13422 D63 -3.06679 -0.00036 0.00000 -0.00557 -0.00556 -3.07236 D64 0.05728 -0.00041 0.00000 -0.00612 -0.00611 0.05117 D65 0.00411 0.00000 0.00000 -0.00004 -0.00003 0.00407 D66 3.13607 0.00002 0.00000 -0.00002 -0.00002 3.13605 D67 -3.12002 0.00004 0.00000 0.00045 0.00045 -3.11957 D68 0.01194 0.00005 0.00000 0.00047 0.00047 0.01241 D69 -0.01282 0.00000 0.00000 0.00034 0.00034 -0.01248 D70 3.13532 0.00006 0.00000 0.00044 0.00043 3.13575 D71 3.13835 0.00001 0.00000 0.00035 0.00035 3.13870 D72 0.00331 0.00006 0.00000 0.00045 0.00045 0.00375 D73 -3.14017 0.00003 0.00000 0.00195 0.00195 -3.13822 D74 0.00182 0.00013 0.00000 0.00222 0.00222 0.00404 D75 -0.00824 0.00007 0.00000 0.00194 0.00194 -0.00631 D76 3.13375 0.00017 0.00000 0.00221 0.00221 3.13595 D77 0.00683 -0.00002 0.00000 -0.00046 -0.00047 0.00636 D78 -3.12718 -0.00006 0.00000 -0.00124 -0.00124 -3.12842 D79 -3.14134 -0.00008 0.00000 -0.00058 -0.00059 3.14126 D80 0.00783 -0.00012 0.00000 -0.00136 -0.00136 0.00648 D81 0.00459 -0.00003 0.00000 -0.00043 -0.00043 0.00416 D82 -3.13137 -0.00008 0.00000 -0.00020 -0.00020 -3.13157 D83 3.12111 0.00010 0.00000 -0.00105 -0.00105 3.12006 D84 -0.01485 0.00005 0.00000 -0.00082 -0.00082 -0.01567 Item Value Threshold Converged? Maximum Force 0.047418 0.000450 NO RMS Force 0.005607 0.000300 NO Maximum Displacement 0.262327 0.001800 NO RMS Displacement 0.048095 0.001200 NO Predicted change in Energy=-1.718235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.999262 -1.206406 0.004820 2 8 0 -6.374727 0.067482 -0.231130 3 6 0 -5.007330 0.165007 -0.100620 4 6 0 -4.180452 -0.900884 0.253557 5 6 0 -2.802143 -0.714176 0.358214 6 6 0 -2.212679 0.533977 0.122705 7 6 0 -0.721529 0.708192 0.288708 8 6 0 0.158616 -0.204887 -0.396669 9 6 0 1.589902 -0.118149 -0.301819 10 6 0 2.278657 0.815904 0.519536 11 6 0 3.653103 0.811138 0.623316 12 6 0 4.415408 -0.119438 -0.098272 13 6 0 3.767649 -1.044928 -0.932675 14 6 0 2.395351 -1.042126 -1.024775 15 1 0 1.905900 -1.770267 -1.663438 16 1 0 4.353955 -1.760348 -1.494610 17 7 0 5.846596 -0.120599 0.004004 18 8 0 6.503041 -0.964073 -0.657372 19 8 0 6.398748 0.699696 0.734032 20 1 0 4.153372 1.537940 1.250685 21 1 0 1.711277 1.579649 1.031138 22 1 0 -0.205074 -0.541346 -1.367671 23 1 0 -0.427148 0.931141 1.313171 24 6 0 -3.060839 1.590060 -0.234937 25 6 0 -4.433822 1.412147 -0.348030 26 1 0 -5.069439 2.242674 -0.635436 27 1 0 -2.620872 2.553283 -0.447246 28 1 0 -2.183577 -1.563926 0.624103 29 1 0 -4.595757 -1.881573 0.447602 30 1 0 -8.066137 -1.064590 -0.151159 31 1 0 -6.623874 -1.956595 -0.694607 32 1 0 -6.820675 -1.541088 1.029027 33 8 0 -0.318785 2.410595 -0.230394 34 1 0 -0.712505 3.036320 0.403909 35 1 0 -0.040016 -1.499429 0.482873 36 8 0 -0.017708 -2.412398 1.065901 37 1 0 -0.357494 -2.160903 1.943178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438231 0.000000 3 C 2.420679 1.377069 0.000000 4 C 2.846209 2.446936 1.394737 0.000000 5 C 4.240636 3.704278 2.417921 1.394829 0.000000 6 C 5.094528 4.203030 2.827735 2.438868 1.400292 7 C 6.569340 5.713090 4.337594 3.815038 2.521293 8 C 7.238747 6.541113 5.187626 4.442377 3.097631 9 C 8.663260 7.967105 6.606370 5.849624 4.481177 10 C 9.509703 8.718067 7.341244 6.688661 5.308643 11 C 10.859370 10.091605 8.714624 8.026975 6.638303 12 C 11.466770 10.792571 9.427031 8.638475 7.256386 13 C 10.808855 10.227287 8.896994 8.037425 6.703578 14 C 9.452291 8.875548 7.557176 6.700393 5.388335 15 H 9.077606 8.602186 7.347138 6.440060 5.231450 16 H 11.465194 10.956366 9.658357 8.753906 7.465733 17 N 12.891666 12.225032 10.858187 10.060458 8.676317 18 O 13.520703 12.926047 11.579008 10.722444 9.363776 19 O 13.552552 12.825479 11.449068 10.710378 9.316473 20 H 11.552699 10.733074 9.361059 8.740408 7.365305 21 H 9.202659 8.322466 6.958576 6.439732 5.107389 22 H 6.963263 6.302936 5.016574 4.308280 3.123030 23 H 7.033746 6.205197 4.854260 4.308873 3.042961 24 C 4.836206 3.646932 2.416122 2.774340 2.393378 25 C 3.682772 2.364086 1.394805 2.403376 2.771716 26 H 4.003786 2.568794 2.146296 3.385641 3.856285 27 H 5.788776 4.507476 3.393994 3.854177 3.370151 28 H 4.868486 4.578062 3.389398 2.136455 1.084157 29 H 2.535497 2.724743 2.158340 1.082535 2.141928 30 H 1.087503 2.036872 3.297084 3.910133 5.300178 31 H 1.092198 2.091356 2.732623 2.825571 4.154235 32 H 1.092202 2.091497 2.734060 2.825242 4.157208 33 O 7.600447 6.493428 5.200188 5.110046 4.034565 34 H 7.594953 6.424798 5.190810 5.248889 4.293588 35 H 6.981799 6.564570 5.271150 4.189756 2.874284 36 O 7.163967 6.945775 5.735863 4.502557 3.337343 37 H 6.984367 6.774984 5.586407 4.365487 3.252912 6 7 8 9 10 6 C 0.000000 7 C 1.510443 0.000000 8 C 2.537461 1.441565 0.000000 9 C 3.881380 2.524732 1.437045 0.000000 10 C 4.517638 3.010979 2.525078 1.421781 0.000000 11 C 5.893626 4.388618 3.779434 2.444637 1.378367 12 C 6.663881 5.217551 4.268093 2.832828 2.412935 13 C 6.274638 4.971712 3.744073 2.449383 2.790826 14 C 5.003473 3.808384 2.469507 1.423076 2.418841 15 H 5.046042 4.105730 2.666105 2.164106 3.404791 16 H 7.141450 5.918990 4.607147 3.429221 3.873077 17 N 8.086685 6.626327 5.702697 4.267667 3.724648 18 O 8.877862 7.475690 6.395002 4.998093 4.732742 19 O 8.634690 7.134194 6.405935 4.986668 4.127307 20 H 6.542697 5.037711 4.659323 3.424073 2.137866 21 H 4.161264 2.688714 2.762962 2.161949 1.080260 22 H 2.721767 2.138145 1.090101 2.130041 3.401852 23 H 2.182446 1.088986 2.134767 2.788851 2.822147 24 C 1.400927 2.554265 3.689565 4.954982 5.447822 25 C 2.434389 3.831725 4.869051 6.215239 6.794524 26 H 3.414015 4.702446 5.777554 7.073302 7.573912 27 H 2.137537 2.748362 3.916072 4.988819 5.287583 28 H 2.157184 2.722608 2.893930 4.145690 5.058266 29 H 3.408739 4.662807 5.111568 6.475621 7.385060 30 H 6.073993 7.568323 8.273205 9.703480 10.535694 31 H 5.131236 6.550243 7.011378 8.426167 9.402975 32 H 5.134291 6.542700 7.247658 8.633291 9.413439 33 O 2.689462 1.824786 2.663889 3.169027 3.138812 34 H 2.931095 2.330994 3.450392 3.968602 3.727019 35 H 2.997487 2.318567 1.577621 2.276030 3.276943 36 O 3.793237 3.292033 2.653922 3.117475 3.999217 37 H 3.744090 3.331891 3.093097 3.606274 4.223438 11 12 13 14 15 11 C 0.000000 12 C 1.402772 0.000000 13 C 2.424708 1.404405 0.000000 14 C 2.780780 2.406324 1.375388 0.000000 15 H 3.865956 3.387124 2.127496 1.085192 0.000000 16 H 3.404313 2.155487 1.082290 2.138392 2.453889 17 N 2.462334 1.434838 2.460442 3.717351 4.585941 18 O 3.593561 2.320390 2.750400 4.124827 4.774497 19 O 2.750135 2.301597 3.569917 4.706861 5.659882 20 H 1.082636 2.152963 3.403976 3.863301 4.948482 21 H 2.127820 3.387445 3.869577 3.401241 4.303552 22 H 4.547393 4.810222 4.028069 2.670312 2.460475 23 H 4.139897 5.152303 5.152183 4.162484 4.647679 24 C 6.813248 7.670419 7.352431 6.109195 6.164488 25 C 8.167196 8.984264 8.581559 7.288281 7.214578 26 H 8.928409 9.789302 9.433493 8.164838 8.112696 27 H 6.598783 7.534883 7.348194 6.198628 6.376823 28 H 6.301410 6.793745 6.173330 4.894655 4.690335 29 H 8.679013 9.198053 8.517728 7.193618 6.836696 30 H 11.893644 12.517390 11.859580 10.497925 10.110711 31 H 10.724436 11.206985 10.434153 9.071476 8.586641 32 H 10.742328 11.381628 10.779937 9.455274 9.135371 33 O 4.366117 5.369460 5.397479 4.463054 4.947974 34 H 4.904907 6.042060 6.206031 5.322934 5.850919 35 H 4.358621 4.700309 4.087622 2.900541 2.909741 36 O 4.905295 5.124986 4.493685 3.474395 3.400277 37 H 5.163328 5.578144 5.150994 4.199829 4.275889 16 17 18 19 20 16 H 0.000000 17 N 2.676304 0.000000 18 O 2.439999 1.256896 0.000000 19 O 3.898698 1.229103 2.171407 0.000000 20 H 4.295997 2.678054 3.927046 2.451795 0.000000 21 H 4.951639 4.587669 5.681776 4.778595 2.452298 22 H 4.720892 6.219424 6.758848 7.040441 5.493202 23 H 6.163334 6.494608 7.449992 6.854329 4.620959 24 C 8.233540 9.073360 9.908070 9.550678 7.365774 25 C 9.412991 10.400012 11.196298 10.909768 8.735652 26 H 10.274372 11.187214 12.008580 11.652276 9.440039 27 H 8.267563 8.891079 9.780681 9.283574 7.057214 28 H 6.875089 8.182383 8.801098 8.876507 7.083156 29 H 9.158832 10.599082 11.191339 11.297085 9.427898 30 H 12.511899 13.945584 14.578315 14.598944 12.571981 31 H 11.008689 12.624245 13.164436 13.367333 11.495432 32 H 11.458149 12.787815 13.442406 13.411238 11.399967 33 O 6.389797 6.668869 7.622860 6.998753 4.791170 34 H 7.230589 7.290259 8.318267 7.492578 5.161292 35 H 4.825505 6.064873 6.663209 6.808591 5.234467 36 O 5.108113 6.385141 6.898367 7.139060 5.747801 37 H 5.846074 6.812780 7.433855 7.435850 5.874427 21 22 23 24 25 21 H 0.000000 22 H 3.731663 0.000000 23 H 2.252325 3.066667 0.000000 24 C 4.937221 3.739167 3.125244 0.000000 25 C 6.300192 4.768450 4.363989 1.389074 0.000000 26 H 7.013928 5.652343 5.202697 2.149599 1.084613 27 H 4.679861 4.032368 3.246975 1.080021 2.144487 28 H 5.021716 2.987860 3.128133 3.384549 3.855601 29 H 7.217981 4.936549 5.102731 3.856691 3.392321 30 H 10.197434 7.971825 8.030029 5.666321 4.400760 31 H 9.217265 6.607339 7.125279 5.048294 4.032972 32 H 9.084780 7.107026 6.860747 5.053519 4.039176 33 O 2.530432 3.165483 2.140823 2.862195 4.236068 34 H 2.896555 4.024385 2.310837 2.830983 4.129352 35 H 3.584459 2.090378 2.597486 4.380134 5.336030 36 O 4.350522 3.075421 3.377578 5.193506 6.010692 37 H 4.370739 3.688891 3.156341 5.110967 5.884961 26 27 28 29 30 26 H 0.000000 27 H 2.475353 0.000000 28 H 4.940126 4.276731 0.000000 29 H 4.290310 4.936484 2.439398 0.000000 30 H 4.489178 6.544279 5.954400 3.615178 0.000000 31 H 4.478128 6.035247 4.648594 2.328847 1.780766 32 H 4.489334 6.048273 4.654800 2.324704 1.780748 33 O 4.770845 2.316676 4.472631 6.097120 8.491445 34 H 4.548954 2.144680 4.834749 6.266356 8.438096 35 H 6.367813 4.893916 2.149177 4.571876 8.062859 36 O 7.077022 5.807243 2.367716 4.650011 8.250759 37 H 6.945730 5.749831 2.330433 4.503070 8.062960 31 32 33 34 35 31 H 0.000000 32 H 1.783897 0.000000 33 O 7.683878 7.712102 0.000000 34 H 7.815383 7.658536 0.974109 0.000000 35 H 6.703928 6.802747 3.984313 4.586011 0.000000 36 O 6.851903 6.858638 5.003228 5.532586 1.083481 37 H 6.801998 6.556871 5.062065 5.431989 1.634267 36 37 36 O 0.000000 37 H 0.973818 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977066 -1.240402 -0.024738 2 8 0 -6.360629 0.039232 -0.250679 3 6 0 -4.994361 0.145379 -0.115170 4 6 0 -4.161243 -0.916984 0.234960 5 6 0 -2.784599 -0.721420 0.345211 6 6 0 -2.203055 0.532235 0.119437 7 6 0 -0.713681 0.715699 0.291317 8 6 0 0.174936 -0.186941 -0.396951 9 6 0 1.605279 -0.090915 -0.296965 10 6 0 2.284940 0.842681 0.532446 11 6 0 3.659052 0.846757 0.640606 12 6 0 4.430067 -0.073964 -0.084360 13 6 0 3.791382 -0.998632 -0.926633 14 6 0 2.419396 -1.004731 -1.023119 15 1 0 1.937027 -1.732198 -1.667908 16 1 0 4.384408 -1.706429 -1.491164 17 7 0 5.860898 -0.065881 0.022500 18 8 0 6.525262 -0.900615 -0.642048 19 8 0 6.405038 0.753593 0.759433 20 1 0 4.152282 1.573031 1.274128 21 1 0 1.710665 1.599249 1.047009 22 1 0 -0.183338 -0.519779 -1.371209 23 1 0 -0.424097 0.934216 1.318099 24 6 0 -3.057376 1.584665 -0.234288 25 6 0 -4.428728 1.397986 -0.352903 26 1 0 -5.069171 2.225896 -0.637127 27 1 0 -2.623424 2.552223 -0.439131 28 1 0 -2.161004 -1.568535 0.607744 29 1 0 -4.570354 -1.901722 0.421509 30 1 0 -8.044398 -1.104980 -0.183248 31 1 0 -6.594276 -1.983556 -0.727653 32 1 0 -6.799409 -1.580288 0.997915 33 8 0 -0.321101 2.424081 -0.215791 34 1 0 -0.721155 3.043062 0.421161 35 1 0 -0.017505 -1.488341 0.473803 36 8 0 0.009282 -2.404789 1.051155 37 1 0 -0.335015 -2.161180 1.928899 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0196118 0.0982100 0.0926471 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1546.6386182170 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.27D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.55D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003598 -0.000304 -0.000695 Ang= -0.42 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= 24196800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1210 894. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1259 908. Error on total polarization charges = 0.02358 SCF Done: E(RB3LYP) = -1012.40225700 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0042 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 0.005784224 0.003534845 -0.000171485 2 8 0.002128859 -0.000517811 0.000401729 3 6 -0.005298598 -0.004854549 0.000522032 4 6 -0.000318567 -0.001144081 0.000240453 5 6 -0.000121856 0.001805840 -0.001051635 6 6 0.000887448 -0.000464367 -0.001351725 7 6 0.008598782 0.034553602 -0.002480625 8 6 0.002100804 0.022359796 -0.012891078 9 6 -0.004933713 -0.001313695 0.000165927 10 6 0.003271942 -0.001654074 0.001435629 11 6 -0.000861394 0.002016141 0.002058569 12 6 0.005585188 -0.001160022 -0.000398110 13 6 -0.001555472 -0.002416172 -0.002111358 14 6 0.003317995 0.001191865 -0.001990254 15 1 0.000615866 0.000526479 0.000285259 16 1 -0.000173944 0.000706583 0.000806319 17 7 -0.010638749 -0.014681053 -0.013236340 18 8 -0.005338670 0.004982032 0.003726003 19 8 0.006780572 0.010880684 0.009815771 20 1 0.000029889 -0.000529628 -0.000874341 21 1 0.000330775 -0.000509881 0.000811534 22 1 -0.000636971 -0.005763386 0.002762478 23 1 -0.002178476 -0.004724309 0.001374722 24 6 0.000323210 -0.002565601 0.001017252 25 6 -0.000406853 0.002172638 -0.000676053 26 1 -0.000089506 -0.000774873 0.000209857 27 1 -0.001641464 0.000374683 -0.000224678 28 1 -0.001448242 0.001304811 -0.000300032 29 1 0.000930569 0.000699672 -0.000158148 30 1 0.000741688 0.001877454 -0.000360072 31 1 -0.000355662 -0.000337780 -0.000224483 32 1 -0.000426824 -0.000226367 0.000293489 33 8 -0.007701214 -0.019559048 0.003005780 34 1 0.001139254 -0.008400267 -0.001317763 35 1 0.003887613 -0.027672776 0.018431974 36 8 -0.005841941 0.012542103 0.000354896 37 1 0.003513434 -0.002259490 -0.007901494 ------------------------------------------------------------------- Cartesian Forces: Max 0.034553602 RMS 0.006723551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028022026 RMS 0.003626033 Search for a saddle point. Step number 6 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09359 -0.03931 -0.01020 0.00033 0.00131 Eigenvalues --- 0.00139 0.00510 0.00805 0.00882 0.01011 Eigenvalues --- 0.01416 0.01523 0.01603 0.01670 0.01720 Eigenvalues --- 0.01731 0.01888 0.02038 0.02090 0.02187 Eigenvalues --- 0.02235 0.02317 0.02463 0.02571 0.02594 Eigenvalues --- 0.02660 0.02668 0.02706 0.02861 0.02959 Eigenvalues --- 0.03334 0.03921 0.05085 0.05187 0.06320 Eigenvalues --- 0.06997 0.07375 0.07505 0.08107 0.08412 Eigenvalues --- 0.08488 0.09240 0.09795 0.10387 0.10694 Eigenvalues --- 0.10964 0.11141 0.11305 0.11645 0.11890 Eigenvalues --- 0.11984 0.12328 0.12695 0.13150 0.14784 Eigenvalues --- 0.15453 0.15648 0.16749 0.16939 0.17375 Eigenvalues --- 0.17818 0.18862 0.19007 0.19274 0.19622 Eigenvalues --- 0.20138 0.20412 0.22505 0.22943 0.23945 Eigenvalues --- 0.24077 0.26020 0.27204 0.27842 0.28546 Eigenvalues --- 0.28930 0.29474 0.30698 0.32739 0.33042 Eigenvalues --- 0.33483 0.33767 0.33839 0.34363 0.34630 Eigenvalues --- 0.34745 0.34787 0.35066 0.35228 0.35568 Eigenvalues --- 0.36031 0.36435 0.36476 0.38207 0.38979 Eigenvalues --- 0.40402 0.40614 0.42343 0.42661 0.42978 Eigenvalues --- 0.43633 0.44484 0.47886 0.48107 0.50667 Eigenvectors required to have negative eigenvalues: R16 D26 D23 R37 R19 1 -0.55191 0.32553 0.31883 0.28530 -0.24531 D25 D22 D27 D24 D51 1 0.20558 0.19888 0.19285 0.18615 -0.15987 RFO step: Lambda0=3.407465991D-04 Lambda=-5.65706295D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.03715543 RMS(Int)= 0.00055941 Iteration 2 RMS(Cart)= 0.00094732 RMS(Int)= 0.00007398 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00007398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71786 -0.00688 0.00000 -0.00642 -0.00642 2.71144 R2 2.05508 -0.00043 0.00000 0.00006 0.00006 2.05514 R3 2.06395 0.00026 0.00000 0.00063 0.00063 2.06458 R4 2.06396 0.00027 0.00000 0.00066 0.00066 2.06462 R5 2.60228 -0.00812 0.00000 0.00901 0.00901 2.61130 R6 2.63567 -0.00099 0.00000 -0.00166 -0.00166 2.63401 R7 2.63580 -0.00103 0.00000 0.00061 0.00061 2.63641 R8 2.63585 -0.00102 0.00000 -0.00008 -0.00008 2.63577 R9 2.04570 -0.00102 0.00000 -0.00110 -0.00110 2.04460 R10 2.64617 -0.00170 0.00000 -0.00235 -0.00235 2.64382 R11 2.04876 -0.00192 0.00000 -0.00287 -0.00287 2.04589 R12 2.85432 -0.00059 0.00000 0.00547 0.00547 2.85979 R13 2.64737 -0.00066 0.00000 0.00044 0.00044 2.64781 R14 2.72416 0.00087 0.00000 0.00647 0.00647 2.73064 R15 2.05789 -0.00026 0.00000 0.00157 0.00157 2.05946 R16 3.44835 -0.02802 0.00000 -0.13822 -0.13822 3.31013 R17 2.71562 -0.00364 0.00000 -0.03385 -0.03385 2.68177 R18 2.05999 -0.00047 0.00000 -0.00248 -0.00248 2.05752 R19 2.98127 0.02014 0.00000 0.20082 0.20082 3.18209 R20 2.68678 0.00107 0.00000 0.01193 0.01193 2.69871 R21 2.68922 0.00134 0.00000 0.01118 0.01119 2.70041 R22 2.60474 -0.00301 0.00000 -0.00773 -0.00773 2.59700 R23 2.04140 -0.00015 0.00000 0.00014 0.00014 2.04153 R24 2.65085 -0.00052 0.00000 0.00608 0.00608 2.65694 R25 2.04589 -0.00085 0.00000 -0.00100 -0.00100 2.04489 R26 2.65394 0.00005 0.00000 0.00647 0.00647 2.66041 R27 2.71145 -0.00915 0.00000 -0.01922 -0.01922 2.69223 R28 2.59911 -0.00316 0.00000 -0.00745 -0.00745 2.59166 R29 2.04523 -0.00098 0.00000 -0.00121 -0.00121 2.04403 R30 2.05072 -0.00080 0.00000 -0.00038 -0.00038 2.05034 R31 2.37519 -0.00809 0.00000 0.00643 0.00643 2.38162 R32 2.32267 0.01614 0.00000 -0.01093 -0.01093 2.31174 R33 2.62497 -0.00169 0.00000 -0.00163 -0.00163 2.62334 R34 2.04094 -0.00029 0.00000 -0.00035 -0.00035 2.04059 R35 2.04962 -0.00060 0.00000 -0.00078 -0.00078 2.04884 R36 1.84080 -0.00670 0.00000 0.03267 0.03267 1.87346 R37 2.04748 -0.01277 0.00000 -0.14866 -0.14866 1.89882 R38 1.84025 -0.00894 0.00000 -0.00255 -0.00255 1.83770 A1 1.86186 -0.00359 0.00000 -0.00546 -0.00545 1.85640 A2 1.93271 0.00108 0.00000 0.00322 0.00322 1.93593 A3 1.93291 0.00112 0.00000 0.00332 0.00331 1.93622 A4 1.91230 0.00054 0.00000 -0.00072 -0.00072 1.91158 A5 1.91226 0.00053 0.00000 -0.00078 -0.00078 1.91148 A6 1.91118 0.00024 0.00000 0.00023 0.00022 1.91140 A7 2.06959 -0.00313 0.00000 -0.00272 -0.00272 2.06687 A8 2.16354 0.00313 0.00000 0.00392 0.00392 2.16746 A9 2.04294 -0.00381 0.00000 -0.00404 -0.00404 2.03890 A10 2.07669 0.00068 0.00000 0.00012 0.00012 2.07682 A11 2.09739 -0.00120 0.00000 -0.00324 -0.00324 2.09415 A12 2.10645 0.00119 0.00000 0.00369 0.00369 2.11014 A13 2.07935 0.00001 0.00000 -0.00045 -0.00045 2.07889 A14 2.12077 0.00134 0.00000 0.00581 0.00581 2.12658 A15 2.06835 -0.00109 0.00000 -0.00688 -0.00688 2.06147 A16 2.09405 -0.00025 0.00000 0.00108 0.00108 2.09513 A17 2.09429 0.00085 0.00000 0.00248 0.00248 2.09676 A18 2.04881 -0.00102 0.00000 -0.00477 -0.00477 2.04404 A19 2.13981 0.00017 0.00000 0.00230 0.00230 2.14211 A20 2.06854 0.00021 0.00000 -0.00639 -0.00644 2.06210 A21 1.97564 -0.00036 0.00000 -0.00090 -0.00092 1.97473 A22 1.86944 -0.00195 0.00000 -0.00036 -0.00044 1.86900 A23 1.99533 -0.00022 0.00000 0.00296 0.00298 1.99831 A24 1.89749 -0.00072 0.00000 -0.00902 -0.00906 1.88843 A25 1.58775 0.00358 0.00000 0.01890 0.01892 1.60667 A26 2.13944 0.00013 0.00000 0.00935 0.00905 2.14849 A27 1.99906 -0.00020 0.00000 0.00759 0.00708 2.00614 A28 1.74955 0.00487 0.00000 0.01309 0.01321 1.76276 A29 1.99294 0.00072 0.00000 0.01209 0.01145 2.00438 A30 1.70937 -0.00405 0.00000 -0.03629 -0.03621 1.67316 A31 1.77351 -0.00213 0.00000 -0.02865 -0.02857 1.74494 A32 2.16551 0.00013 0.00000 0.00065 0.00064 2.16615 A33 2.08404 -0.00004 0.00000 0.00633 0.00633 2.09036 A34 2.03292 -0.00009 0.00000 -0.00700 -0.00699 2.02593 A35 2.12266 0.00020 0.00000 0.00302 0.00302 2.12568 A36 2.07559 0.00031 0.00000 0.00118 0.00118 2.07677 A37 2.08348 -0.00049 0.00000 -0.00401 -0.00402 2.07946 A38 2.10069 -0.00129 0.00000 0.00174 0.00173 2.10243 A39 2.09680 0.00111 0.00000 0.00080 0.00080 2.09760 A40 2.08556 0.00018 0.00000 -0.00255 -0.00255 2.08300 A41 2.08534 0.00239 0.00000 -0.00248 -0.00249 2.08285 A42 2.10124 -0.00228 0.00000 -0.00048 -0.00048 2.10076 A43 2.09656 -0.00011 0.00000 0.00296 0.00296 2.09953 A44 2.09283 -0.00144 0.00000 0.00159 0.00159 2.09442 A45 2.08774 0.00027 0.00000 -0.00297 -0.00297 2.08477 A46 2.10260 0.00116 0.00000 0.00138 0.00138 2.10398 A47 2.13178 0.00023 0.00000 0.00312 0.00312 2.13491 A48 2.07072 0.00017 0.00000 -0.00242 -0.00242 2.06830 A49 2.08066 -0.00040 0.00000 -0.00070 -0.00070 2.07996 A50 2.07599 -0.00168 0.00000 -0.00165 -0.00165 2.07435 A51 2.08276 0.00024 0.00000 0.00627 0.00627 2.08903 A52 2.12443 0.00144 0.00000 -0.00462 -0.00462 2.11981 A53 2.12075 0.00067 0.00000 0.00179 0.00179 2.12253 A54 2.06675 0.00137 0.00000 0.00769 0.00769 2.07444 A55 2.09541 -0.00204 0.00000 -0.00948 -0.00948 2.08593 A56 2.10191 -0.00047 0.00000 0.00030 0.00030 2.10220 A57 2.08370 -0.00032 0.00000 -0.00245 -0.00244 2.08126 A58 2.09756 0.00079 0.00000 0.00215 0.00215 2.09971 A59 1.90163 -0.00981 0.00000 -0.01616 -0.01616 1.88547 A60 1.83378 0.00004 0.00000 -0.00309 -0.00309 1.83069 A61 3.28737 -0.00418 0.00000 -0.02561 -0.02561 3.26176 A62 3.10817 -0.00156 0.00000 -0.00878 -0.00880 3.09937 D1 -3.13996 0.00000 0.00000 0.00051 0.00051 -3.13944 D2 -1.06024 -0.00090 0.00000 -0.00184 -0.00185 -1.06209 D3 1.06344 0.00090 0.00000 0.00289 0.00290 1.06634 D4 -0.00402 0.00002 0.00000 -0.00052 -0.00052 -0.00454 D5 3.13214 0.00008 0.00000 0.00005 0.00005 3.13219 D6 3.13738 0.00010 0.00000 0.00053 0.00053 3.13791 D7 -0.00099 0.00007 0.00000 0.00028 0.00028 -0.00071 D8 0.00131 0.00005 0.00000 -0.00004 -0.00004 0.00127 D9 -3.13706 0.00003 0.00000 -0.00029 -0.00029 -3.13735 D10 3.13991 -0.00008 0.00000 -0.00033 -0.00032 3.13959 D11 -0.00750 -0.00003 0.00000 -0.00015 -0.00015 -0.00765 D12 -0.00682 -0.00002 0.00000 0.00022 0.00022 -0.00660 D13 3.12895 0.00003 0.00000 0.00040 0.00040 3.12935 D14 0.00707 -0.00003 0.00000 -0.00045 -0.00045 0.00663 D15 -3.12941 -0.00009 0.00000 -0.00263 -0.00263 -3.13204 D16 -3.13769 -0.00000 0.00000 -0.00019 -0.00020 -3.13789 D17 0.00901 -0.00006 0.00000 -0.00238 -0.00238 0.00663 D18 3.10750 0.00000 0.00000 0.00116 0.00116 3.10865 D19 -0.00959 -0.00001 0.00000 0.00076 0.00076 -0.00882 D20 -0.03928 0.00006 0.00000 0.00336 0.00336 -0.03592 D21 3.12683 0.00005 0.00000 0.00296 0.00296 3.12979 D22 0.91130 0.00030 0.00000 -0.00183 -0.00182 0.90947 D23 -1.49681 0.00087 0.00000 0.00230 0.00229 -1.49453 D24 3.06377 -0.00219 0.00000 -0.01896 -0.01896 3.04481 D25 -2.25613 0.00029 0.00000 -0.00151 -0.00151 -2.25763 D26 1.61894 0.00086 0.00000 0.00261 0.00261 1.62155 D27 -0.10366 -0.00219 0.00000 -0.01864 -0.01864 -0.12230 D28 0.00399 0.00004 0.00000 -0.00061 -0.00061 0.00338 D29 -3.11232 -0.00001 0.00000 -0.00038 -0.00038 -3.11270 D30 -3.11240 0.00002 0.00000 -0.00102 -0.00101 -3.11342 D31 0.05447 -0.00003 0.00000 -0.00079 -0.00079 0.05368 D32 3.14000 -0.00014 0.00000 0.01374 0.01378 -3.12940 D33 0.59679 -0.00153 0.00000 -0.04184 -0.04185 0.55494 D34 -1.28645 -0.00163 0.00000 -0.01851 -0.01848 -1.30493 D35 -0.74294 -0.00077 0.00000 0.00797 0.00799 -0.73495 D36 2.99703 -0.00216 0.00000 -0.04761 -0.04765 2.94938 D37 1.11379 -0.00227 0.00000 -0.02428 -0.02427 1.08952 D38 1.00153 0.00298 0.00000 0.02678 0.02678 1.02831 D39 -1.54168 0.00159 0.00000 -0.02880 -0.02886 -1.57054 D40 2.85826 0.00148 0.00000 -0.00547 -0.00548 2.85278 D41 1.17446 0.00099 0.00000 0.01930 0.01932 1.19378 D42 -2.85410 -0.00057 0.00000 0.00497 0.00500 -2.84910 D43 -0.82692 0.00044 0.00000 0.01376 0.01372 -0.81319 D44 0.05995 0.00310 0.00000 0.03601 0.03591 0.09585 D45 -3.12387 0.00289 0.00000 0.03522 0.03511 -3.08876 D46 2.60505 0.00420 0.00000 0.09003 0.09015 2.69519 D47 -0.57877 0.00399 0.00000 0.08924 0.08935 -0.48942 D48 -1.81784 -0.00007 0.00000 0.04249 0.04249 -1.77535 D49 1.28153 -0.00028 0.00000 0.04169 0.04169 1.32322 D50 -0.34554 -0.00046 0.00000 0.00174 0.00189 -0.34365 D51 1.83519 0.00009 0.00000 0.00588 0.00558 1.84076 D52 -2.42383 -0.00037 0.00000 0.00548 0.00564 -2.41819 D53 3.08418 -0.00018 0.00000 -0.00180 -0.00180 3.08238 D54 -0.11570 0.00025 0.00000 0.00196 0.00197 -0.11373 D55 -0.01632 0.00002 0.00000 -0.00131 -0.00131 -0.01763 D56 3.06699 0.00045 0.00000 0.00245 0.00246 3.06944 D57 -3.09476 0.00017 0.00000 0.00251 0.00251 -3.09225 D58 0.04006 0.00018 0.00000 0.00270 0.00270 0.04276 D59 0.00777 -0.00002 0.00000 0.00192 0.00192 0.00969 D60 -3.14060 -0.00001 0.00000 0.00211 0.00211 -3.13849 D61 0.01070 -0.00002 0.00000 0.00007 0.00008 0.01077 D62 3.13422 -0.00005 0.00000 -0.00075 -0.00075 3.13348 D63 -3.07236 -0.00047 0.00000 -0.00387 -0.00386 -3.07622 D64 0.05117 -0.00050 0.00000 -0.00469 -0.00469 0.04648 D65 0.00407 -0.00000 0.00000 0.00068 0.00068 0.00476 D66 3.13605 0.00002 0.00000 0.00008 0.00008 3.13613 D67 -3.11957 0.00002 0.00000 0.00146 0.00147 -3.11810 D68 0.01241 0.00004 0.00000 0.00086 0.00086 0.01327 D69 -0.01248 0.00002 0.00000 -0.00009 -0.00009 -0.01257 D70 3.13575 0.00007 0.00000 -0.00024 -0.00024 3.13551 D71 3.13870 0.00001 0.00000 0.00053 0.00053 3.13924 D72 0.00375 0.00006 0.00000 0.00038 0.00038 0.00413 D73 -3.13822 0.00005 0.00000 0.00221 0.00221 -3.13601 D74 0.00404 0.00012 0.00000 0.00246 0.00246 0.00650 D75 -0.00631 0.00008 0.00000 0.00157 0.00157 -0.00474 D76 3.13595 0.00016 0.00000 0.00182 0.00182 3.13777 D77 0.00636 -0.00002 0.00000 -0.00129 -0.00130 0.00507 D78 -3.12842 -0.00004 0.00000 -0.00148 -0.00148 -3.12990 D79 3.14126 -0.00007 0.00000 -0.00116 -0.00116 3.14009 D80 0.00648 -0.00009 0.00000 -0.00135 -0.00135 0.00513 D81 0.00416 -0.00003 0.00000 0.00010 0.00010 0.00426 D82 -3.13157 -0.00008 0.00000 -0.00005 -0.00005 -3.13162 D83 3.12006 0.00007 0.00000 0.00012 0.00012 3.12018 D84 -0.01567 0.00002 0.00000 -0.00004 -0.00003 -0.01571 Item Value Threshold Converged? Maximum Force 0.028022 0.000450 NO RMS Force 0.003626 0.000300 NO Maximum Displacement 0.145991 0.001800 NO RMS Displacement 0.037219 0.001200 NO Predicted change in Energy=-1.321716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989527 -1.217332 0.004470 2 8 0 -6.375277 0.055831 -0.241504 3 6 0 -5.003890 0.161133 -0.108520 4 6 0 -4.169156 -0.893697 0.256708 5 6 0 -2.793233 -0.690041 0.360607 6 6 0 -2.211143 0.558181 0.114730 7 6 0 -0.718708 0.746389 0.280267 8 6 0 0.163986 -0.173987 -0.399259 9 6 0 1.578264 -0.103526 -0.305538 10 6 0 2.280258 0.800450 0.548563 11 6 0 3.650440 0.781695 0.652867 12 6 0 4.410012 -0.132216 -0.098548 13 6 0 3.753461 -1.026425 -0.965331 14 6 0 2.385336 -1.010398 -1.059359 15 1 0 1.892589 -1.712842 -1.723423 16 1 0 4.336458 -1.726435 -1.548487 17 7 0 5.830763 -0.145420 0.006159 18 8 0 6.483830 -0.972558 -0.684998 19 8 0 6.390145 0.639177 0.759824 20 1 0 4.156268 1.483772 1.302620 21 1 0 1.721714 1.551116 1.088609 22 1 0 -0.213171 -0.557748 -1.345803 23 1 0 -0.427314 0.979225 1.304269 24 6 0 -3.070200 1.602022 -0.253606 25 6 0 -4.440553 1.411071 -0.366756 26 1 0 -5.084697 2.231572 -0.662301 27 1 0 -2.647860 2.570563 -0.476314 28 1 0 -2.172297 -1.532536 0.637649 29 1 0 -4.572617 -1.876779 0.460169 30 1 0 -8.056205 -1.079046 -0.156167 31 1 0 -6.611026 -1.973295 -0.687542 32 1 0 -6.814390 -1.543218 1.032473 33 8 0 -0.341164 2.368349 -0.262835 34 1 0 -0.738339 3.008100 0.382017 35 1 0 -0.003814 -1.547632 0.560128 36 8 0 0.018212 -2.392159 1.104130 37 1 0 -0.317426 -2.134278 1.979653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434834 0.000000 3 C 2.419852 1.381838 0.000000 4 C 2.850062 2.452914 1.393857 0.000000 5 C 4.244261 3.708086 2.414867 1.394789 0.000000 6 C 5.098780 4.209426 2.829650 2.441705 1.399051 7 C 6.576886 5.722402 4.342403 3.820475 2.524567 8 C 7.240464 6.545202 5.186885 4.441216 3.096587 9 C 8.645445 7.955395 6.590418 5.828665 4.460688 10 C 9.502441 8.723356 7.341613 6.674597 5.291238 11 C 10.845525 10.091669 8.709893 8.006870 6.616067 12 C 11.451531 10.787875 9.418476 8.620219 7.239387 13 C 10.788362 10.212078 8.878942 8.017410 6.688084 14 C 9.437299 8.863074 7.541700 6.686331 5.379266 15 H 9.062181 8.583816 7.326740 6.429360 5.229362 16 H 11.443286 10.937365 9.637350 8.734853 7.453271 17 N 12.865024 12.210211 10.839595 10.031006 8.648442 18 O 13.493207 12.907785 11.557910 10.694819 9.340075 19 O 13.528961 12.817915 11.437070 10.681838 9.287660 20 H 11.541660 10.739496 9.362115 8.721180 7.342235 21 H 9.204639 8.340644 6.971292 6.432069 5.092889 22 H 6.940985 6.290270 4.999864 4.281439 3.096135 23 H 7.041092 6.214526 4.859043 4.313537 3.045410 24 C 4.834923 3.648889 2.415858 2.774300 2.389042 25 C 3.680160 2.365485 1.395127 2.402981 2.767199 26 H 3.995985 2.564471 2.144742 3.383799 3.851359 27 H 5.781814 4.502516 3.389912 3.853927 3.369437 28 H 4.868877 4.578303 3.382780 2.130886 1.082640 29 H 2.546367 2.734394 2.159280 1.081955 2.141137 30 H 1.087533 2.029962 3.294987 3.913306 5.302570 31 H 1.092531 2.090904 2.733850 2.831937 4.161838 32 H 1.092550 2.091123 2.735797 2.832128 4.165215 33 O 7.558392 6.462099 5.161069 5.056125 3.969266 34 H 7.554745 6.393727 5.151774 5.197137 4.230756 35 H 7.015557 6.618855 5.326136 4.227265 2.925086 36 O 7.190123 6.977112 5.762927 4.527423 3.369607 37 H 7.018480 6.813786 5.620705 4.398114 3.291922 6 7 8 9 10 6 C 0.000000 7 C 1.513337 0.000000 8 C 2.538010 1.444990 0.000000 9 C 3.869637 2.518254 1.419130 0.000000 10 C 4.518804 3.011428 2.515253 1.428095 0.000000 11 C 5.890476 4.385149 3.765057 2.448687 1.374274 12 C 6.660468 5.217203 4.256865 2.839447 2.413394 13 C 6.265302 4.969374 3.732481 2.453273 2.792790 14 C 4.996654 3.809985 2.463678 1.428995 2.423969 15 H 5.037556 4.108705 2.666374 2.167740 3.410109 16 H 7.131399 5.917254 4.597862 3.433131 3.874368 17 N 8.073357 6.615590 5.681332 4.264113 3.714157 18 O 8.864835 7.467467 6.376503 4.996377 4.726019 19 O 8.625825 7.125816 6.385120 4.984054 4.118472 20 H 6.543067 5.035309 4.645737 3.428089 2.134232 21 H 4.171537 2.693819 2.759755 2.168424 1.080333 22 H 2.714838 2.144864 1.088791 2.120781 3.413285 23 H 2.185023 1.089818 2.140453 2.790371 2.816734 24 C 1.401162 2.558641 3.692612 4.951748 5.469313 25 C 2.435060 3.835697 4.869830 6.206763 6.810283 26 H 3.414868 4.707022 5.779669 7.069300 7.599793 27 H 2.142366 2.760734 3.930009 5.004002 5.335730 28 H 2.155470 2.726562 2.894660 4.122910 5.027525 29 H 3.409533 4.665403 5.106224 6.447021 7.357803 30 H 6.076071 7.573740 8.273437 9.684882 10.529558 31 H 5.139161 6.561459 7.015797 8.408712 9.395559 32 H 5.142763 6.554804 7.254129 8.619723 9.404231 33 O 2.629846 1.751644 2.595624 3.129887 3.160463 34 H 2.871010 2.264084 3.398568 3.939746 3.743445 35 H 3.083039 2.419076 1.683889 2.310367 3.275761 36 O 3.827981 3.327503 2.683601 3.107856 3.951994 37 H 3.783311 3.368558 3.119892 3.597179 4.172363 11 12 13 14 15 11 C 0.000000 12 C 1.405990 0.000000 13 C 2.428677 1.407828 0.000000 14 C 2.782768 2.407005 1.371446 0.000000 15 H 3.867752 3.387627 2.123374 1.084993 0.000000 16 H 3.406948 2.156216 1.081652 2.135142 2.450160 17 N 2.455928 1.424666 2.456653 3.708704 4.577934 18 O 3.591015 2.313184 2.745251 4.115730 4.765065 19 O 2.745494 2.291894 3.564055 4.697767 5.650355 20 H 1.082107 2.153852 3.406896 3.864716 4.949700 21 H 2.121760 3.386723 3.871741 3.408154 4.311629 22 H 4.551514 4.807343 4.012305 2.653146 2.431268 23 H 4.134176 5.157801 5.162614 4.178077 4.668628 24 C 6.830932 7.680181 7.346947 6.102200 6.146378 25 C 8.179236 8.988112 8.569804 7.275711 7.190831 26 H 8.951783 9.800755 9.424404 8.152877 8.084979 27 H 6.644071 7.567118 7.358965 6.204537 6.365415 28 H 6.265793 6.769762 6.159570 4.891266 4.704304 29 H 8.644263 9.167512 8.489919 7.174447 6.825968 30 H 11.881179 12.502254 11.837471 10.480756 10.091406 31 H 10.709077 11.189270 10.411355 9.055382 8.570435 32 H 10.726695 11.369139 10.767440 9.449583 9.134288 33 O 4.391911 5.371544 5.365067 4.414090 4.876381 34 H 4.928653 6.049631 6.186195 5.289919 5.800168 35 H 4.334506 4.681786 4.088496 2.935881 2.972919 36 O 4.844591 5.083471 4.483301 3.491880 3.459743 37 H 5.099728 5.538578 5.145133 4.219434 4.332961 16 17 18 19 20 16 H 0.000000 17 N 2.673851 0.000000 18 O 2.434163 1.260299 0.000000 19 O 3.891278 1.223319 2.166559 0.000000 20 H 4.297291 2.671893 3.924504 2.449117 0.000000 21 H 4.953131 4.575393 5.673832 4.768017 2.444871 22 H 4.701706 6.207009 6.742296 7.033497 5.502177 23 H 6.176757 6.489487 7.451882 6.847612 4.611268 24 C 8.222769 9.074589 9.904244 9.563066 7.393082 25 C 9.395549 10.395271 11.185933 10.916456 8.757707 26 H 10.257158 11.191255 12.004073 11.671767 9.477107 27 H 8.270093 8.916075 9.797194 9.324367 7.116311 28 H 6.868820 8.146892 8.774481 8.834403 7.042091 29 H 9.133943 10.556233 11.152311 11.251754 9.391297 30 H 12.487424 13.919263 14.550038 14.576980 12.563462 31 H 10.984060 12.594461 13.133040 13.339802 11.482451 32 H 11.447110 12.763505 13.420805 13.386445 11.383804 33 O 6.348252 6.669639 7.610547 7.024698 4.843555 34 H 7.203904 7.296510 8.315280 7.521291 5.208480 35 H 4.828685 6.026224 6.631032 6.760527 5.200673 36 O 5.111440 6.327648 6.857147 7.064635 5.673249 37 H 5.854293 6.756513 7.396421 7.360132 5.793324 21 22 23 24 25 21 H 0.000000 22 H 3.757320 0.000000 23 H 2.234253 3.070997 0.000000 24 C 4.976602 3.744344 3.130447 0.000000 25 C 6.333342 4.765032 4.368627 1.388212 0.000000 26 H 7.060873 5.655019 5.208357 2.149782 1.084200 27 H 4.751992 4.058331 3.260929 1.079833 2.137796 28 H 4.987544 2.953382 3.130222 3.380239 3.849497 29 H 7.194720 4.899606 5.104194 3.856007 3.392816 30 H 10.201711 7.949852 8.035504 5.661966 4.395221 31 H 9.220126 6.585562 7.136034 5.050608 4.033334 32 H 9.079819 7.085438 6.872505 5.056233 4.039897 33 O 2.598026 3.122699 2.095926 2.834604 4.210958 34 H 2.945154 3.997054 2.250249 2.796185 4.100921 35 H 3.585942 2.157841 2.667977 4.470482 5.412734 36 O 4.295529 3.069328 3.406578 5.228309 6.042238 37 H 4.305134 3.681709 3.187808 5.150258 5.922441 26 27 28 29 30 26 H 0.000000 27 H 2.467322 0.000000 28 H 4.933603 4.278141 0.000000 29 H 4.289604 4.935639 2.431365 0.000000 30 H 4.477300 6.532406 5.954508 3.626518 0.000000 31 H 4.473390 6.033071 4.653247 2.341296 1.780613 32 H 4.484766 6.046453 4.658865 2.337593 1.780568 33 O 4.762288 2.325362 4.402366 6.037304 8.450903 34 H 4.537006 2.138794 4.768539 6.210462 8.399141 35 H 6.449192 5.002471 2.169921 4.581734 8.097755 36 O 7.109067 5.851012 2.398935 4.664334 8.277005 37 H 6.983368 5.796398 2.367196 4.525681 8.097156 31 32 33 34 35 31 H 0.000000 32 H 1.784593 0.000000 33 O 7.638155 7.673385 0.000000 34 H 7.774748 7.619448 0.991395 0.000000 35 H 6.737441 6.826937 4.015718 4.618003 0.000000 36 O 6.879849 6.885512 4.965902 5.500601 1.004812 37 H 6.837342 6.592195 5.030207 5.401265 1.567660 36 37 36 O 0.000000 37 H 0.972469 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.962333 -1.267049 -0.027769 2 8 0 -6.359565 0.015443 -0.252794 3 6 0 -4.989537 0.131582 -0.114915 4 6 0 -4.145719 -0.920818 0.236173 5 6 0 -2.772017 -0.705854 0.346483 6 6 0 -2.201173 0.551398 0.121098 7 6 0 -0.710958 0.751069 0.293083 8 6 0 0.181916 -0.150473 -0.398290 9 6 0 1.595250 -0.068165 -0.300098 10 6 0 2.286749 0.829202 0.569396 11 6 0 3.656807 0.821731 0.676700 12 6 0 4.426666 -0.073404 -0.086751 13 6 0 3.780544 -0.960384 -0.968665 14 6 0 2.412546 -0.955780 -1.065732 15 1 0 1.927952 -1.652586 -1.741630 16 1 0 4.371438 -1.645885 -1.561037 17 7 0 5.847238 -0.074856 0.021164 18 8 0 6.509642 -0.885154 -0.680967 19 8 0 6.397485 0.703347 0.788067 20 1 0 4.154517 1.518513 1.338315 21 1 0 1.719927 1.566239 1.119495 22 1 0 -0.189461 -0.523242 -1.351489 23 1 0 -0.424093 0.970947 1.321220 24 6 0 -3.069202 1.592630 -0.233324 25 6 0 -4.437433 1.390561 -0.352677 26 1 0 -5.088617 2.209396 -0.637209 27 1 0 -2.655514 2.568389 -0.440198 28 1 0 -2.143791 -1.546614 0.612123 29 1 0 -4.540348 -1.910645 0.423627 30 1 0 -8.029901 -1.136353 -0.188844 31 1 0 -6.575152 -2.008751 -0.730330 32 1 0 -6.786458 -1.606956 0.995557 33 8 0 -0.347503 2.384621 -0.224278 34 1 0 -0.752154 3.010676 0.429310 35 1 0 0.024908 -1.540144 0.539604 36 8 0 0.053668 -2.392646 1.070698 37 1 0 -0.286370 -2.151350 1.949246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0222760 0.0983492 0.0930093 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.8353352972 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.23D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.46D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 -0.004029 -0.000313 -0.000725 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= 24316227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1242. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2523 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1971. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1786 1514. Error on total polarization charges = 0.02351 SCF Done: E(RB3LYP) = -1012.41206702 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004333335 0.002605865 -0.000115176 2 8 0.006481882 0.000278630 0.000699890 3 6 -0.007935065 -0.003692114 -0.000046922 4 6 -0.000485685 -0.000623890 0.000067507 5 6 -0.000140813 0.001216560 -0.000556648 6 6 0.000102205 -0.001710565 -0.000426737 7 6 0.007080999 0.041819868 -0.004645080 8 6 0.003113950 0.019735874 -0.015332059 9 6 -0.004049679 -0.001280416 0.000869176 10 6 0.002820840 -0.001107034 0.001643033 11 6 -0.001198504 0.001348463 0.001466359 12 6 0.006561376 -0.000988568 -0.000147087 13 6 -0.001840004 -0.001643726 -0.001517595 14 6 0.002963517 0.000809426 -0.002301534 15 1 0.000291890 0.000348192 0.000170154 16 1 -0.000053598 0.000388889 0.000520683 17 7 -0.017546202 -0.019802419 -0.019409994 18 8 -0.002843470 0.002418963 0.001877596 19 8 0.012496582 0.018321482 0.017706813 20 1 0.000140217 -0.000217299 -0.000579909 21 1 0.000090130 -0.000499954 0.000860753 22 1 -0.001078862 -0.006010551 0.003037877 23 1 -0.002873089 -0.007609862 0.002599192 24 6 0.000801228 -0.001739831 0.000705150 25 6 -0.001171998 0.000963388 -0.000460345 26 1 -0.000017435 -0.000436128 0.000150479 27 1 -0.001119124 0.000326436 -0.000156575 28 1 -0.000542424 0.000585175 -0.000159124 29 1 0.000540092 0.000412143 -0.000129373 30 1 0.000490787 0.001223688 -0.000242305 31 1 -0.000237901 -0.000210710 -0.000133028 32 1 -0.000282137 -0.000136611 0.000175517 33 8 -0.013852991 -0.010620198 0.013966661 34 1 0.007708289 -0.017217348 -0.011483442 35 1 0.003190230 -0.005054661 0.002968229 36 8 -0.005180232 -0.009224668 0.014960056 37 1 0.003241664 -0.002976489 -0.006602192 ------------------------------------------------------------------- Cartesian Forces: Max 0.041819868 RMS 0.007456622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028372909 RMS 0.004236011 Search for a saddle point. Step number 7 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09380 -0.02473 -0.00471 0.00033 0.00129 Eigenvalues --- 0.00139 0.00510 0.00866 0.00883 0.01210 Eigenvalues --- 0.01416 0.01523 0.01621 0.01671 0.01721 Eigenvalues --- 0.01731 0.01889 0.02039 0.02090 0.02187 Eigenvalues --- 0.02240 0.02323 0.02467 0.02594 0.02609 Eigenvalues --- 0.02666 0.02679 0.02710 0.02861 0.03098 Eigenvalues --- 0.03857 0.04562 0.05139 0.05379 0.06319 Eigenvalues --- 0.07005 0.07375 0.07505 0.08093 0.08412 Eigenvalues --- 0.08488 0.09341 0.09800 0.10387 0.10694 Eigenvalues --- 0.10958 0.11140 0.11305 0.11639 0.11884 Eigenvalues --- 0.11977 0.12313 0.12694 0.13137 0.14824 Eigenvalues --- 0.15460 0.15649 0.16747 0.17100 0.17558 Eigenvalues --- 0.18757 0.18980 0.19050 0.19283 0.19762 Eigenvalues --- 0.20204 0.20611 0.22704 0.23935 0.24051 Eigenvalues --- 0.25999 0.26321 0.27489 0.27847 0.28548 Eigenvalues --- 0.28930 0.29483 0.30933 0.32736 0.33041 Eigenvalues --- 0.33483 0.33766 0.33839 0.34357 0.34630 Eigenvalues --- 0.34745 0.34790 0.35067 0.35229 0.35612 Eigenvalues --- 0.36040 0.36455 0.36735 0.38210 0.38980 Eigenvalues --- 0.40401 0.40608 0.42388 0.42657 0.42976 Eigenvalues --- 0.43631 0.44498 0.47889 0.48113 0.51175 Eigenvectors required to have negative eigenvalues: R16 D26 D23 R37 D25 1 -0.64471 0.31710 0.31046 0.21553 0.18898 D22 D27 D24 D51 R32 1 0.18234 0.16673 0.16009 -0.14661 -0.14462 RFO step: Lambda0=2.960447102D-03 Lambda=-4.41574040D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.07071185 RMS(Int)= 0.00170398 Iteration 2 RMS(Cart)= 0.00283662 RMS(Int)= 0.00015581 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00015578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71144 -0.00499 0.00000 -0.00646 -0.00646 2.70499 R2 2.05514 -0.00029 0.00000 -0.00017 -0.00017 2.05497 R3 2.06458 0.00015 0.00000 0.00042 0.00042 2.06500 R4 2.06462 0.00016 0.00000 0.00047 0.00047 2.06509 R5 2.61130 -0.01103 0.00000 -0.02279 -0.02279 2.58850 R6 2.63401 -0.00090 0.00000 -0.00028 -0.00028 2.63372 R7 2.63641 -0.00128 0.00000 0.00175 0.00174 2.63815 R8 2.63577 -0.00078 0.00000 -0.00037 -0.00037 2.63540 R9 2.04460 -0.00060 0.00000 -0.00101 -0.00101 2.04359 R10 2.64382 -0.00119 0.00000 -0.00223 -0.00222 2.64160 R11 2.04589 -0.00081 0.00000 -0.00078 -0.00078 2.04512 R12 2.85979 -0.00062 0.00000 0.00232 0.00232 2.86211 R13 2.64781 -0.00067 0.00000 0.00069 0.00069 2.64850 R14 2.73064 0.00409 0.00000 0.02169 0.02169 2.75232 R15 2.05946 0.00005 0.00000 0.00255 0.00255 2.06200 R16 3.31013 -0.02788 0.00000 -0.16198 -0.16198 3.14814 R17 2.68177 -0.00218 0.00000 -0.03258 -0.03258 2.64919 R18 2.05752 -0.00015 0.00000 -0.00295 -0.00295 2.05457 R19 3.18209 0.02040 0.00000 0.19617 0.19616 3.37825 R20 2.69871 0.00137 0.00000 0.01345 0.01345 2.71216 R21 2.70041 0.00165 0.00000 0.01323 0.01323 2.71364 R22 2.59700 -0.00210 0.00000 -0.00940 -0.00940 2.58761 R23 2.04153 0.00004 0.00000 0.00086 0.00086 2.04239 R24 2.65694 0.00014 0.00000 0.00920 0.00920 2.66613 R25 2.04489 -0.00042 0.00000 -0.00091 -0.00091 2.04397 R26 2.66041 0.00061 0.00000 0.01028 0.01028 2.67069 R27 2.69223 -0.00787 0.00000 -0.04257 -0.04257 2.64966 R28 2.59166 -0.00217 0.00000 -0.00900 -0.00900 2.58265 R29 2.04403 -0.00056 0.00000 -0.00093 -0.00093 2.04310 R30 2.05034 -0.00046 0.00000 -0.00033 -0.00033 2.05001 R31 2.38162 -0.00409 0.00000 -0.00012 -0.00012 2.38150 R32 2.31174 0.02837 0.00000 0.08460 0.08460 2.39634 R33 2.62334 -0.00095 0.00000 -0.00225 -0.00225 2.62109 R34 2.04059 -0.00011 0.00000 0.00009 0.00009 2.04068 R35 2.04884 -0.00036 0.00000 -0.00070 -0.00070 2.04814 R36 1.87346 -0.02166 0.00000 -0.06442 -0.06442 1.80905 R37 1.89882 0.01474 0.00000 -0.01715 -0.01714 1.88167 R38 1.83770 -0.00786 0.00000 -0.00819 -0.00819 1.82951 A1 1.85640 -0.00234 0.00000 -0.00490 -0.00490 1.85151 A2 1.93593 0.00071 0.00000 0.00258 0.00258 1.93851 A3 1.93622 0.00072 0.00000 0.00248 0.00248 1.93870 A4 1.91158 0.00036 0.00000 -0.00045 -0.00045 1.91113 A5 1.91148 0.00035 0.00000 -0.00046 -0.00046 1.91102 A6 1.91140 0.00015 0.00000 0.00056 0.00055 1.91195 A7 2.06687 -0.00314 0.00000 -0.00142 -0.00142 2.06546 A8 2.16746 0.00186 0.00000 0.00662 0.00662 2.17407 A9 2.03890 -0.00286 0.00000 -0.00538 -0.00538 2.03352 A10 2.07682 0.00100 0.00000 -0.00123 -0.00123 2.07558 A11 2.09415 -0.00098 0.00000 -0.00185 -0.00184 2.09231 A12 2.11014 0.00083 0.00000 0.00293 0.00293 2.11307 A13 2.07889 0.00015 0.00000 -0.00108 -0.00109 2.07781 A14 2.12658 0.00058 0.00000 0.00392 0.00390 2.13049 A15 2.06147 -0.00038 0.00000 -0.00448 -0.00452 2.05695 A16 2.09513 -0.00019 0.00000 0.00060 0.00056 2.09569 A17 2.09676 -0.00002 0.00000 0.00197 0.00196 2.09873 A18 2.04404 -0.00023 0.00000 -0.00260 -0.00259 2.04146 A19 2.14211 0.00025 0.00000 0.00057 0.00056 2.14267 A20 2.06210 -0.00079 0.00000 -0.00826 -0.00832 2.05378 A21 1.97473 -0.00062 0.00000 -0.00328 -0.00348 1.97125 A22 1.86900 -0.00039 0.00000 0.00892 0.00882 1.87782 A23 1.99831 -0.00052 0.00000 -0.00308 -0.00308 1.99523 A24 1.88843 -0.00082 0.00000 -0.01426 -0.01424 1.87419 A25 1.60667 0.00434 0.00000 0.02925 0.02926 1.63593 A26 2.14849 0.00010 0.00000 0.00941 0.00863 2.15712 A27 2.00614 -0.00020 0.00000 0.01269 0.01171 2.01785 A28 1.76276 0.00398 0.00000 0.00928 0.00942 1.77218 A29 2.00438 0.00088 0.00000 0.01683 0.01544 2.01982 A30 1.67316 -0.00360 0.00000 -0.04681 -0.04663 1.62653 A31 1.74494 -0.00203 0.00000 -0.03851 -0.03825 1.70669 A32 2.16615 0.00020 0.00000 -0.00128 -0.00128 2.16488 A33 2.09036 0.00003 0.00000 0.00720 0.00720 2.09756 A34 2.02593 -0.00024 0.00000 -0.00584 -0.00584 2.02008 A35 2.12568 0.00014 0.00000 0.00223 0.00223 2.12792 A36 2.07677 0.00018 0.00000 0.00031 0.00030 2.07708 A37 2.07946 -0.00029 0.00000 -0.00233 -0.00233 2.07713 A38 2.10243 -0.00060 0.00000 0.00324 0.00324 2.10566 A39 2.09760 0.00067 0.00000 0.00165 0.00165 2.09925 A40 2.08300 -0.00007 0.00000 -0.00488 -0.00488 2.07812 A41 2.08285 0.00129 0.00000 -0.00476 -0.00476 2.07809 A42 2.10076 -0.00178 0.00000 -0.00112 -0.00112 2.09964 A43 2.09953 0.00049 0.00000 0.00587 0.00587 2.10539 A44 2.09442 -0.00076 0.00000 0.00300 0.00300 2.09741 A45 2.08477 0.00007 0.00000 -0.00379 -0.00379 2.08098 A46 2.10398 0.00069 0.00000 0.00080 0.00080 2.10478 A47 2.13491 0.00017 0.00000 0.00210 0.00210 2.13701 A48 2.06830 0.00000 0.00000 -0.00244 -0.00244 2.06586 A49 2.07996 -0.00017 0.00000 0.00034 0.00034 2.08029 A50 2.07435 -0.00095 0.00000 0.00852 0.00852 2.08286 A51 2.08903 -0.00014 0.00000 0.00231 0.00231 2.09134 A52 2.11981 0.00109 0.00000 -0.01083 -0.01083 2.10898 A53 2.12253 0.00017 0.00000 0.00038 0.00038 2.12291 A54 2.07444 0.00111 0.00000 0.00841 0.00840 2.08285 A55 2.08593 -0.00128 0.00000 -0.00890 -0.00890 2.07702 A56 2.10220 -0.00054 0.00000 0.00137 0.00137 2.10357 A57 2.08126 -0.00002 0.00000 -0.00330 -0.00330 2.07796 A58 2.09971 0.00056 0.00000 0.00193 0.00193 2.10164 A59 1.88547 -0.00792 0.00000 0.00657 0.00657 1.89204 A60 1.83069 0.00189 0.00000 0.00046 0.00046 1.83116 A61 3.26176 -0.00355 0.00000 -0.03211 -0.03210 3.22965 A62 3.09937 -0.00079 0.00000 -0.01583 -0.01585 3.08352 D1 -3.13944 -0.00000 0.00000 0.00114 0.00114 -3.13830 D2 -1.06209 -0.00059 0.00000 -0.00092 -0.00093 -1.06302 D3 1.06634 0.00059 0.00000 0.00328 0.00328 1.06963 D4 -0.00454 0.00004 0.00000 -0.00052 -0.00052 -0.00506 D5 3.13219 0.00008 0.00000 -0.00021 -0.00021 3.13199 D6 3.13791 0.00009 0.00000 -0.00101 -0.00101 3.13690 D7 -0.00071 0.00007 0.00000 -0.00120 -0.00119 -0.00190 D8 0.00127 0.00005 0.00000 -0.00132 -0.00132 -0.00005 D9 -3.13735 0.00003 0.00000 -0.00151 -0.00150 -3.13885 D10 3.13959 -0.00006 0.00000 -0.00015 -0.00015 3.13944 D11 -0.00765 -0.00002 0.00000 -0.00167 -0.00166 -0.00931 D12 -0.00660 -0.00001 0.00000 0.00017 0.00017 -0.00643 D13 3.12935 0.00003 0.00000 -0.00135 -0.00134 3.12800 D14 0.00663 -0.00005 0.00000 0.00181 0.00181 0.00844 D15 -3.13204 -0.00004 0.00000 -0.01240 -0.01238 3.13877 D16 -3.13789 -0.00003 0.00000 0.00200 0.00200 -3.13589 D17 0.00663 -0.00002 0.00000 -0.01221 -0.01219 -0.00556 D18 3.10865 0.00003 0.00000 -0.00370 -0.00370 3.10495 D19 -0.00882 0.00001 0.00000 -0.00106 -0.00106 -0.00988 D20 -0.03592 0.00002 0.00000 0.01077 0.01079 -0.02513 D21 3.12979 -0.00000 0.00000 0.01341 0.01343 -3.13997 D22 0.90947 -0.00045 0.00000 -0.10167 -0.10163 0.80784 D23 -1.49453 0.00216 0.00000 -0.08227 -0.08229 -1.57682 D24 3.04481 -0.00243 0.00000 -0.11912 -0.11914 2.92567 D25 -2.25763 -0.00044 0.00000 -0.10451 -0.10447 -2.36211 D26 1.62155 0.00217 0.00000 -0.08511 -0.08513 1.53642 D27 -0.12230 -0.00241 0.00000 -0.12196 -0.12198 -0.24428 D28 0.00338 0.00003 0.00000 -0.00014 -0.00014 0.00324 D29 -3.11270 -0.00002 0.00000 0.00520 0.00523 -3.10747 D30 -3.11342 0.00001 0.00000 0.00256 0.00255 -3.11086 D31 0.05368 -0.00004 0.00000 0.00790 0.00792 0.06161 D32 -3.12940 0.00112 0.00000 0.02867 0.02876 -3.10064 D33 0.55494 -0.00071 0.00000 -0.05471 -0.05474 0.50020 D34 -1.30493 -0.00046 0.00000 -0.01963 -0.01960 -1.32453 D35 -0.73495 -0.00156 0.00000 0.00889 0.00896 -0.72599 D36 2.94938 -0.00339 0.00000 -0.07449 -0.07454 2.87485 D37 1.08952 -0.00314 0.00000 -0.03941 -0.03940 1.05011 D38 1.02831 0.00290 0.00000 0.03451 0.03453 1.06284 D39 -1.57054 0.00107 0.00000 -0.04888 -0.04897 -1.61951 D40 2.85278 0.00132 0.00000 -0.01379 -0.01384 2.83895 D41 1.19378 0.00124 0.00000 0.05184 0.05198 1.24576 D42 -2.84910 -0.00053 0.00000 0.03822 0.03826 -2.81085 D43 -0.81319 0.00042 0.00000 0.04329 0.04311 -0.77009 D44 0.09585 0.00259 0.00000 0.03265 0.03250 0.12835 D45 -3.08876 0.00240 0.00000 0.03475 0.03461 -3.05416 D46 2.69519 0.00412 0.00000 0.11480 0.11504 2.81023 D47 -0.48942 0.00393 0.00000 0.11690 0.11714 -0.37228 D48 -1.77535 0.00022 0.00000 0.05173 0.05164 -1.72371 D49 1.32322 0.00003 0.00000 0.05383 0.05374 1.37696 D50 -0.34365 -0.00035 0.00000 0.06566 0.06576 -0.27790 D51 1.84076 -0.00018 0.00000 0.06567 0.06512 1.90588 D52 -2.41819 -0.00024 0.00000 0.06815 0.06860 -2.34959 D53 3.08238 -0.00015 0.00000 -0.00025 -0.00026 3.08212 D54 -0.11373 0.00030 0.00000 0.00421 0.00421 -0.10952 D55 -0.01763 0.00003 0.00000 -0.00257 -0.00257 -0.02020 D56 3.06944 0.00048 0.00000 0.00188 0.00189 3.07134 D57 -3.09225 0.00016 0.00000 0.00207 0.00207 -3.09018 D58 0.04276 0.00016 0.00000 0.00144 0.00144 0.04420 D59 0.00969 -0.00001 0.00000 0.00409 0.00408 0.01377 D60 -3.13849 -0.00001 0.00000 0.00346 0.00346 -3.13503 D61 0.01077 -0.00003 0.00000 -0.00015 -0.00015 0.01063 D62 3.13348 -0.00003 0.00000 -0.00041 -0.00041 3.13306 D63 -3.07622 -0.00049 0.00000 -0.00469 -0.00469 -3.08091 D64 0.04648 -0.00049 0.00000 -0.00496 -0.00495 0.04153 D65 0.00476 -0.00000 0.00000 0.00159 0.00159 0.00635 D66 3.13613 0.00002 0.00000 0.00077 0.00077 3.13690 D67 -3.11810 -0.00001 0.00000 0.00178 0.00178 -3.11632 D68 0.01327 0.00002 0.00000 0.00096 0.00096 0.01423 D69 -0.01257 0.00003 0.00000 -0.00013 -0.00013 -0.01270 D70 3.13551 0.00005 0.00000 -0.00101 -0.00101 3.13450 D71 3.13924 0.00002 0.00000 0.00073 0.00074 3.13997 D72 0.00413 0.00004 0.00000 -0.00015 -0.00015 0.00399 D73 -3.13601 0.00004 0.00000 0.00224 0.00224 -3.13377 D74 0.00650 0.00010 0.00000 0.00280 0.00281 0.00930 D75 -0.00474 0.00007 0.00000 0.00135 0.00134 -0.00339 D76 3.13777 0.00013 0.00000 0.00191 0.00191 3.13968 D77 0.00507 -0.00003 0.00000 -0.00284 -0.00285 0.00222 D78 -3.12990 -0.00003 0.00000 -0.00220 -0.00220 -3.13211 D79 3.14009 -0.00006 0.00000 -0.00197 -0.00197 3.13813 D80 0.00513 -0.00006 0.00000 -0.00132 -0.00132 0.00380 D81 0.00426 -0.00003 0.00000 0.00057 0.00056 0.00483 D82 -3.13162 -0.00007 0.00000 0.00212 0.00212 -3.12951 D83 3.12018 0.00005 0.00000 -0.00456 -0.00454 3.11564 D84 -0.01571 0.00001 0.00000 -0.00301 -0.00299 -0.01869 Item Value Threshold Converged? Maximum Force 0.028373 0.000450 NO RMS Force 0.004236 0.000300 NO Maximum Displacement 0.271166 0.001800 NO RMS Displacement 0.070612 0.001200 NO Predicted change in Energy=-1.692560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.954771 -1.246463 -0.014132 2 8 0 -6.365538 0.045031 -0.197999 3 6 0 -5.005064 0.160669 -0.088333 4 6 0 -4.142209 -0.895775 0.197719 5 6 0 -2.768879 -0.668037 0.281346 6 6 0 -2.214506 0.601761 0.096038 7 6 0 -0.721728 0.811386 0.242937 8 6 0 0.162948 -0.142892 -0.411278 9 6 0 1.560889 -0.094958 -0.317674 10 6 0 2.277968 0.797819 0.547537 11 6 0 3.642531 0.761242 0.655331 12 6 0 4.399193 -0.159154 -0.100215 13 6 0 3.729709 -1.040899 -0.978646 14 6 0 2.367118 -1.007463 -1.078865 15 1 0 1.868967 -1.697500 -1.751569 16 1 0 4.307457 -1.742801 -1.563840 17 7 0 5.796600 -0.186543 0.011605 18 8 0 6.455224 -1.010382 -0.678100 19 8 0 6.381759 0.612955 0.803086 20 1 0 4.156583 1.452024 1.309916 21 1 0 1.728912 1.550638 1.095169 22 1 0 -0.234207 -0.614555 -1.306752 23 1 0 -0.426992 1.072852 1.260486 24 6 0 -3.102493 1.647008 -0.192432 25 6 0 -4.469954 1.434781 -0.286444 26 1 0 -5.137701 2.255454 -0.521588 27 1 0 -2.712623 2.637524 -0.374138 28 1 0 -2.129372 -1.511216 0.507838 29 1 0 -4.518949 -1.897188 0.354913 30 1 0 -8.025579 -1.110626 -0.146240 31 1 0 -6.582934 -1.957153 -0.756269 32 1 0 -6.756908 -1.629394 0.990070 33 8 0 -0.362977 2.320368 -0.364992 34 1 0 -0.702940 2.978986 0.240884 35 1 0 0.038304 -1.552827 0.680692 36 8 0 0.059497 -2.371140 1.247625 37 1 0 -0.317602 -2.096453 2.095934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431418 0.000000 3 C 2.405594 1.369777 0.000000 4 C 2.842247 2.446406 1.393706 0.000000 5 C 4.235985 3.697863 2.413284 1.394594 0.000000 6 C 5.089025 4.198509 2.831213 2.443151 1.397875 7 C 6.568992 5.712646 4.345129 3.823105 2.526064 8 C 7.213704 6.534672 5.186983 4.412719 3.057960 9 C 8.598521 7.928567 6.574928 5.782064 4.408417 10 C 9.473016 8.708198 7.338450 6.649008 5.262154 11 C 10.806566 10.069885 8.700266 7.972283 6.579429 12 C 11.406233 10.767112 9.409701 8.578282 7.196236 13 C 10.729896 10.183451 8.861867 7.960652 6.630102 14 C 9.385541 8.839850 7.529591 6.634265 5.323894 15 H 9.004469 8.559034 7.312417 6.369985 5.167412 16 H 11.379179 10.907552 9.618906 8.672796 7.391506 17 N 12.795372 12.166148 10.807705 9.965820 8.583241 18 O 13.428498 12.873086 11.535050 10.634179 9.280184 19 O 13.490304 12.799152 11.430613 10.648785 9.254584 20 H 11.510739 10.722335 9.357268 8.695923 7.315370 21 H 9.190249 8.334223 6.977043 6.423427 5.080842 22 H 6.872856 6.265589 4.984635 4.197022 2.991567 23 H 7.043846 6.200800 4.859026 4.336796 3.077962 24 C 4.821204 3.635082 2.416571 2.774701 2.386461 25 C 3.665725 2.352120 1.396049 2.402774 2.763672 26 H 3.977773 2.549169 2.143228 3.382107 3.847443 27 H 5.762879 4.482838 3.387002 3.854210 3.370395 28 H 4.860764 4.567846 3.379382 2.127547 1.082229 29 H 2.548110 2.736388 2.160451 1.081422 2.139853 30 H 1.087444 2.023353 3.277660 3.904489 5.292599 31 H 1.092753 2.089896 2.724148 2.827323 4.157581 32 H 1.092798 2.090066 2.726946 2.828899 4.163036 33 O 7.503141 6.421509 5.127359 4.994277 3.890589 34 H 7.550155 6.392631 5.153597 5.181139 4.191721 35 H 7.034184 6.658412 5.381731 4.259304 2.970288 36 O 7.215045 7.014897 5.817612 4.575296 3.440053 37 H 7.016187 6.813635 5.642510 4.435365 3.367768 6 7 8 9 10 6 C 0.000000 7 C 1.514566 0.000000 8 C 2.542472 1.456466 0.000000 9 C 3.861370 2.519143 1.401891 0.000000 10 C 4.519360 3.015152 2.505508 1.435215 0.000000 11 C 5.885841 4.383987 3.750015 2.452152 1.369303 12 C 6.660219 5.223363 4.247681 2.847346 2.415569 13 C 6.259950 4.973783 3.721573 2.456719 2.796009 14 C 4.996126 3.820515 2.459984 1.435996 2.431496 15 H 5.037360 4.121196 2.669023 2.172351 3.417570 16 H 7.126581 5.922922 4.589669 3.436852 3.877046 17 N 8.050240 6.598331 5.649670 4.249477 3.692825 18 O 8.852260 7.461621 6.357395 4.992236 4.713941 19 O 8.625300 7.128300 6.381190 4.999803 4.115893 20 H 6.541194 5.034558 4.631995 3.432175 2.130352 21 H 4.177221 2.697856 2.754936 2.175395 1.080787 22 H 2.714558 2.161601 1.087231 2.114386 3.426983 23 H 2.184736 1.091165 2.149618 2.793929 2.810828 24 C 1.401527 2.560441 3.730247 4.979685 5.497094 25 C 2.434597 3.836414 4.895755 6.221909 6.829034 26 H 3.414855 4.708572 5.819030 7.101910 7.632816 27 H 2.147910 2.771142 4.000125 5.072726 5.398148 28 H 2.154413 2.728757 2.823440 4.037980 4.975727 29 H 3.409138 4.665598 5.058139 6.376899 7.314250 30 H 6.062964 7.562528 8.249771 9.641646 10.501741 31 H 5.133969 6.558732 6.994104 8.365524 9.370452 32 H 5.139140 6.552787 7.215114 8.558647 9.365692 33 O 2.567941 1.665925 2.519204 3.088252 3.182053 34 H 2.820818 2.167683 3.304724 3.858243 3.706392 35 H 3.171628 2.521662 1.787695 2.332463 3.249517 36 O 3.916041 3.427561 2.779883 3.144097 3.931162 37 H 3.857225 3.471663 3.214567 3.655163 4.184654 11 12 13 14 15 11 C 0.000000 12 C 1.410856 0.000000 13 C 2.434172 1.413267 0.000000 14 C 2.786115 2.409713 1.366681 0.000000 15 H 3.870932 3.390505 2.119174 1.084821 0.000000 16 H 3.411316 2.158368 1.081162 2.130924 2.446125 17 N 2.439814 1.402141 2.445927 3.691122 4.562683 18 O 3.581610 2.299088 2.742205 4.107704 4.760066 19 O 2.747214 2.311422 3.597662 4.720682 5.677126 20 H 1.081624 2.154813 3.410923 3.867497 4.952310 21 H 2.116257 3.388618 3.875560 3.417252 4.321335 22 H 4.557597 4.809524 4.000257 2.640682 2.407067 23 H 4.126056 5.163469 5.172990 4.196109 4.692415 24 C 6.855555 7.716607 7.383899 6.143991 6.191288 25 C 8.194694 9.013161 8.593173 7.303290 7.220782 26 H 8.983890 9.846839 9.471315 8.202408 8.138310 27 H 6.705835 7.646853 7.443109 6.291768 6.456060 28 H 6.204892 6.694771 6.062975 4.794769 4.596339 29 H 8.588787 9.097317 8.399523 7.089799 6.729236 30 H 11.844459 12.461235 11.784929 10.434969 10.041092 31 H 10.674382 11.147660 10.355655 9.006076 8.514263 32 H 10.675932 11.305261 10.686034 9.376307 9.051350 33 O 4.417695 5.375537 5.331489 4.363198 4.800774 34 H 4.896252 5.999670 6.106973 5.201805 5.696849 35 H 4.283224 4.644297 4.079454 2.969315 3.047647 36 O 4.795911 5.053961 4.494027 3.549265 3.566951 37 H 5.091602 5.551968 5.191143 4.298019 4.443369 16 17 18 19 20 16 H 0.000000 17 N 2.668616 0.000000 18 O 2.435955 1.260234 0.000000 19 O 3.931241 1.268089 2.198757 0.000000 20 H 4.299784 2.657097 3.911445 2.431526 0.000000 21 H 4.956406 4.553898 5.660506 4.755370 2.439145 22 H 4.686763 6.188045 6.730555 7.051894 5.513324 23 H 6.190293 6.471389 7.447341 6.839577 4.599497 24 C 8.263106 9.088311 9.932148 9.592255 7.415474 25 C 9.421874 10.398060 11.202309 10.937191 8.773016 26 H 10.309381 11.216353 12.045169 11.711128 9.507030 27 H 8.359675 8.973908 9.871628 9.391087 7.171293 28 H 6.765962 8.051213 8.680586 8.777164 6.995523 29 H 9.033875 10.462061 11.058301 11.194959 9.348482 30 H 12.430326 13.853933 14.490913 14.541091 12.533660 31 H 10.922396 12.529069 13.072722 13.308656 11.455516 32 H 11.355857 12.673980 13.331407 13.329953 11.344678 33 O 6.305516 6.660842 7.594722 7.054866 4.897526 34 H 7.117330 7.233061 8.246145 7.490470 5.204749 35 H 4.826974 5.955869 6.581597 6.704104 5.136659 36 O 5.132671 6.262153 6.816554 7.005243 5.604157 37 H 5.908484 6.736145 7.399053 7.341239 5.764360 21 22 23 24 25 21 H 0.000000 22 H 3.783005 0.000000 23 H 2.214392 3.078185 0.000000 24 C 5.000968 3.818827 3.098214 0.000000 25 C 6.352025 4.814806 4.343907 1.387021 0.000000 26 H 7.089503 5.735650 5.173501 2.149563 1.083828 27 H 4.802855 4.193844 3.216256 1.079879 2.131313 28 H 4.960470 2.772794 3.184648 3.378123 3.845531 29 H 7.174348 4.771299 5.136664 3.855808 3.393488 30 H 10.186929 7.892930 8.030254 5.643000 4.375068 31 H 9.209735 6.512445 7.151493 5.041959 4.023759 32 H 9.062715 6.989343 6.887895 5.048551 4.030982 33 O 2.664687 3.085006 2.050018 2.826330 4.202106 34 H 2.946844 3.940612 2.179239 2.778450 4.105245 35 H 3.558292 2.214623 2.728893 4.567921 5.494138 36 O 4.265036 3.113952 3.478206 5.312010 6.111818 37 H 4.300120 3.712311 3.279395 5.196704 5.948728 26 27 28 29 30 26 H 0.000000 27 H 2.459415 0.000000 28 H 4.929256 4.281367 0.000000 29 H 4.289003 4.935377 2.425375 0.000000 30 H 4.450980 6.506002 5.945885 3.628537 0.000000 31 H 4.459802 6.019667 4.650919 2.344857 1.780440 32 H 4.472022 6.035221 4.654096 2.341708 1.780406 33 O 4.777732 2.370972 4.308482 5.964742 8.398514 34 H 4.557627 2.129242 4.718886 6.192900 8.396179 35 H 6.537547 5.122432 2.174955 4.581842 8.118225 36 O 7.179578 5.949914 2.465339 4.688681 8.300614 37 H 7.001705 5.852172 2.479327 4.552162 8.087775 31 32 33 34 35 31 H 0.000000 32 H 1.785327 0.000000 33 O 7.558978 7.636698 0.000000 34 H 7.741713 7.645193 0.957308 0.000000 35 H 6.787425 6.802683 4.031889 4.613048 0.000000 36 O 6.950458 6.861479 4.978882 5.497153 0.995739 37 H 6.885409 6.550248 5.056335 5.417544 1.557276 36 37 36 O 0.000000 37 H 0.968135 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.918473 -1.320045 -0.058204 2 8 0 -6.346149 -0.016592 -0.207924 3 6 0 -4.987494 0.114181 -0.092843 4 6 0 -4.111130 -0.937733 0.167698 5 6 0 -2.741069 -0.694070 0.259637 6 6 0 -2.203311 0.587271 0.107859 7 6 0 -0.713666 0.812790 0.262805 8 6 0 0.184567 -0.112661 -0.413961 9 6 0 1.581608 -0.048657 -0.316598 10 6 0 2.285487 0.831099 0.572460 11 6 0 3.650252 0.809823 0.681786 12 6 0 4.420185 -0.080860 -0.095646 13 6 0 3.763771 -0.948623 -0.997551 14 6 0 2.401007 -0.930654 -1.099382 15 1 0 1.913060 -1.609784 -1.790414 16 1 0 4.351653 -1.627626 -1.599431 17 7 0 5.817664 -0.092622 0.018001 18 8 0 6.488189 -0.889769 -0.691325 19 8 0 6.390982 0.694037 0.830727 20 1 0 4.154116 1.490372 1.354753 21 1 0 1.725675 1.562339 1.138145 22 1 0 -0.204957 -0.566474 -1.321924 23 1 0 -0.423947 1.052017 1.287243 24 6 0 -3.104653 1.627722 -0.155432 25 6 0 -4.469036 1.399908 -0.257345 26 1 0 -5.147258 2.217426 -0.472663 27 1 0 -2.727685 2.627631 -0.311048 28 1 0 -2.090772 -1.534237 0.465679 29 1 0 -4.474788 -1.947733 0.298557 30 1 0 -7.990789 -1.195044 -0.188761 31 1 0 -6.536132 -2.006541 -0.817578 32 1 0 -6.717050 -1.725887 0.936245 33 8 0 -0.374055 2.341440 -0.305702 34 1 0 -0.723630 2.979792 0.316183 35 1 0 0.077004 -1.551591 0.641389 36 8 0 0.108202 -2.383786 1.187261 37 1 0 -0.273776 -2.135897 2.041620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0093778 0.0987381 0.0934441 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.6191603070 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.15D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.30D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000774 -0.000456 -0.001147 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= 24521643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2347. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1631 529. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-13 for 2585 2518. Error on total polarization charges = 0.02354 SCF Done: E(RB3LYP) = -1012.42411123 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 0.001945793 0.001324773 -0.000002350 2 8 0.001149630 -0.000388618 0.000164760 3 6 -0.001739399 -0.001521825 0.000057452 4 6 -0.000243387 -0.000454635 -0.000074218 5 6 -0.000051610 0.000923295 0.000545201 6 6 -0.000555480 -0.004053329 0.000246087 7 6 0.006870139 0.048709532 -0.008149892 8 6 0.002799402 0.010298291 -0.012317544 9 6 -0.002315251 -0.000805719 0.001368304 10 6 0.002281331 -0.000367828 0.001289137 11 6 -0.002569564 0.001526465 0.001229547 12 6 0.005975139 0.000995120 0.001675830 13 6 -0.001764773 -0.001384452 -0.001202632 14 6 0.002257570 0.000326068 -0.002026400 15 1 0.000080053 0.000237320 0.000087214 16 1 0.000005566 0.000147205 0.000202676 17 7 -0.000169098 0.002539317 0.002333806 18 8 -0.000478960 0.002418355 0.002093955 19 8 -0.004466815 -0.006061258 -0.005894042 20 1 0.000142293 -0.000233700 -0.000482718 21 1 0.000138507 -0.000617208 0.000915659 22 1 -0.001354342 -0.004699354 0.002920602 23 1 -0.003494300 -0.010708117 0.004077323 24 6 0.001368384 -0.001341662 0.000219455 25 6 -0.000435432 0.000769042 -0.000192439 26 1 0.000031672 -0.000155103 0.000120304 27 1 -0.000811224 0.000596881 0.000160961 28 1 0.000030215 0.000210179 -0.000429715 29 1 0.000199631 0.000191579 -0.000109081 30 1 0.000253760 0.000587314 -0.000075940 31 1 -0.000085944 0.000004648 -0.000062488 32 1 -0.000096064 0.000012817 0.000030098 33 8 -0.001909995 -0.030886299 -0.005835662 34 1 -0.004228350 0.003295638 0.008844235 35 1 0.003146778 -0.004193447 0.002532377 36 8 -0.003630735 -0.005469423 0.008667987 37 1 0.001724861 -0.001771865 -0.002927849 ------------------------------------------------------------------- Cartesian Forces: Max 0.048709532 RMS 0.006314816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027411061 RMS 0.002954490 Search for a saddle point. Step number 8 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08933 -0.02035 -0.00117 0.00042 0.00133 Eigenvalues --- 0.00139 0.00510 0.00866 0.00883 0.01293 Eigenvalues --- 0.01416 0.01523 0.01634 0.01674 0.01721 Eigenvalues --- 0.01731 0.01891 0.02038 0.02091 0.02187 Eigenvalues --- 0.02242 0.02326 0.02467 0.02593 0.02608 Eigenvalues --- 0.02665 0.02679 0.02710 0.02861 0.03099 Eigenvalues --- 0.03854 0.04772 0.05231 0.05406 0.06313 Eigenvalues --- 0.07017 0.07375 0.07499 0.08050 0.08411 Eigenvalues --- 0.08487 0.09360 0.09800 0.10387 0.10694 Eigenvalues --- 0.10956 0.11138 0.11309 0.11635 0.11875 Eigenvalues --- 0.11976 0.12296 0.12693 0.13120 0.14814 Eigenvalues --- 0.15458 0.15634 0.16745 0.17106 0.17569 Eigenvalues --- 0.18814 0.19012 0.19269 0.19477 0.19940 Eigenvalues --- 0.20276 0.22145 0.22873 0.23935 0.24046 Eigenvalues --- 0.25995 0.26651 0.27563 0.27882 0.28589 Eigenvalues --- 0.28974 0.29667 0.31265 0.32735 0.33039 Eigenvalues --- 0.33483 0.33763 0.33839 0.34399 0.34631 Eigenvalues --- 0.34746 0.34804 0.35071 0.35229 0.35626 Eigenvalues --- 0.36043 0.36443 0.37954 0.38287 0.38990 Eigenvalues --- 0.40395 0.40597 0.42398 0.42656 0.42976 Eigenvalues --- 0.43627 0.44494 0.47897 0.48127 0.52002 Eigenvectors required to have negative eigenvalues: R16 D26 D23 R37 A25 1 -0.75511 0.26177 0.25688 0.20996 0.14166 R14 D36 D25 D22 D37 1 0.12362 -0.11748 0.11698 0.11209 -0.11083 RFO step: Lambda0=9.027519749D-03 Lambda=-3.00673526D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.12758052 RMS(Int)= 0.00754540 Iteration 2 RMS(Cart)= 0.01972589 RMS(Int)= 0.00026550 Iteration 3 RMS(Cart)= 0.00020652 RMS(Int)= 0.00023558 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00023558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70499 -0.00258 0.00000 -0.01207 -0.01207 2.69292 R2 2.05497 -0.00017 0.00000 -0.00024 -0.00024 2.05473 R3 2.06500 0.00001 0.00000 0.00044 0.00044 2.06545 R4 2.06509 0.00001 0.00000 0.00047 0.00047 2.06556 R5 2.58850 -0.00328 0.00000 -0.01685 -0.01685 2.57166 R6 2.63372 -0.00033 0.00000 -0.00081 -0.00081 2.63291 R7 2.63815 -0.00036 0.00000 0.00420 0.00419 2.64234 R8 2.63540 -0.00040 0.00000 0.00086 0.00086 2.63626 R9 2.04359 -0.00026 0.00000 -0.00084 -0.00084 2.04276 R10 2.64160 -0.00095 0.00000 -0.00350 -0.00349 2.63811 R11 2.04512 -0.00023 0.00000 -0.00098 -0.00098 2.04414 R12 2.86211 -0.00055 0.00000 -0.00464 -0.00464 2.85747 R13 2.64850 -0.00085 0.00000 0.00145 0.00145 2.64995 R14 2.75232 0.00555 0.00000 0.00146 0.00146 2.75378 R15 2.06200 0.00029 0.00000 0.00247 0.00247 2.06447 R16 3.14814 -0.02741 0.00000 0.01910 0.01910 3.16724 R17 2.64919 -0.00082 0.00000 -0.01253 -0.01253 2.63666 R18 2.05457 0.00013 0.00000 -0.00233 -0.00233 2.05224 R19 3.37825 0.01398 0.00000 0.23878 0.23878 3.61703 R20 2.71216 0.00135 0.00000 0.00835 0.00835 2.72051 R21 2.71364 0.00134 0.00000 0.00707 0.00707 2.72070 R22 2.58761 -0.00164 0.00000 -0.00672 -0.00672 2.58089 R23 2.04239 -0.00004 0.00000 0.00124 0.00124 2.04363 R24 2.66613 0.00141 0.00000 0.00707 0.00707 2.67320 R25 2.04397 -0.00037 0.00000 -0.00128 -0.00128 2.04269 R26 2.67069 0.00112 0.00000 0.00537 0.00537 2.67606 R27 2.64966 -0.00519 0.00000 -0.00888 -0.00888 2.64078 R28 2.58265 -0.00167 0.00000 -0.00441 -0.00441 2.57824 R29 2.04310 -0.00020 0.00000 -0.00092 -0.00092 2.04218 R30 2.05001 -0.00024 0.00000 -0.00053 -0.00053 2.04948 R31 2.38150 -0.00298 0.00000 0.00406 0.00406 2.38556 R32 2.39634 -0.00956 0.00000 0.00140 0.00140 2.39774 R33 2.62109 -0.00061 0.00000 -0.00437 -0.00438 2.61671 R34 2.04068 0.00023 0.00000 0.00147 0.00147 2.04215 R35 2.04814 -0.00016 0.00000 -0.00057 -0.00057 2.04757 R36 1.80905 0.00937 0.00000 0.12628 0.12628 1.93533 R37 1.88167 0.00918 0.00000 -0.04467 -0.04467 1.83701 R38 1.82951 -0.00374 0.00000 -0.01047 -0.01047 1.81904 A1 1.85151 -0.00106 0.00000 -0.00456 -0.00456 1.84694 A2 1.93851 0.00023 0.00000 0.00309 0.00309 1.94160 A3 1.93870 0.00024 0.00000 0.00304 0.00304 1.94174 A4 1.91113 0.00022 0.00000 -0.00086 -0.00086 1.91027 A5 1.91102 0.00021 0.00000 -0.00085 -0.00084 1.91018 A6 1.91195 0.00014 0.00000 -0.00007 -0.00007 1.91188 A7 2.06546 -0.00142 0.00000 0.00033 0.00033 2.06578 A8 2.17407 0.00065 0.00000 0.00652 0.00652 2.18059 A9 2.03352 -0.00123 0.00000 -0.00605 -0.00605 2.02746 A10 2.07558 0.00058 0.00000 -0.00046 -0.00046 2.07512 A11 2.09231 -0.00064 0.00000 -0.00194 -0.00193 2.09038 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2.08029 -0.00004 0.00000 0.00128 0.00128 2.08158 A50 2.08286 0.00205 0.00000 0.00270 0.00270 2.08557 A51 2.09134 -0.00109 0.00000 -0.00299 -0.00299 2.08835 A52 2.10898 -0.00096 0.00000 0.00028 0.00028 2.10927 A53 2.12291 -0.00011 0.00000 -0.00028 -0.00028 2.12263 A54 2.08285 0.00101 0.00000 0.00419 0.00419 2.08703 A55 2.07702 -0.00089 0.00000 -0.00399 -0.00399 2.07303 A56 2.10357 -0.00036 0.00000 0.00070 0.00069 2.10426 A57 2.07796 0.00010 0.00000 -0.00368 -0.00368 2.07428 A58 2.10164 0.00026 0.00000 0.00296 0.00297 2.10460 A59 1.89204 -0.00784 0.00000 -0.01339 -0.01339 1.87865 A60 1.83116 0.00148 0.00000 0.00512 0.00512 1.83628 A61 3.22965 -0.00328 0.00000 -0.03615 -0.03615 3.19350 A62 3.08352 -0.00001 0.00000 -0.03137 -0.03138 3.05214 D1 -3.13830 -0.00001 0.00000 0.00134 0.00134 -3.13697 D2 -1.06302 -0.00026 0.00000 -0.00076 -0.00076 -1.06378 D3 1.06963 0.00024 0.00000 0.00344 0.00345 1.07307 D4 -0.00506 0.00004 0.00000 -0.00118 -0.00118 -0.00624 D5 3.13199 0.00010 0.00000 -0.00046 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D24 2.92567 -0.00284 0.00000 -0.23176 -0.23176 2.69391 D25 -2.36211 -0.00154 0.00000 -0.23013 -0.23011 -2.59222 D26 1.53642 0.00339 0.00000 -0.21568 -0.21569 1.32073 D27 -0.24428 -0.00294 0.00000 -0.24134 -0.24134 -0.48562 D28 0.00324 -0.00000 0.00000 -0.00084 -0.00084 0.00241 D29 -3.10747 -0.00022 0.00000 0.00231 0.00233 -3.10514 D30 -3.11086 0.00010 0.00000 0.00825 0.00819 -3.10267 D31 0.06161 -0.00012 0.00000 0.01140 0.01136 0.07297 D32 -3.10064 0.00212 0.00000 0.02894 0.02909 -3.07154 D33 0.50020 0.00040 0.00000 -0.07773 -0.07788 0.42232 D34 -1.32453 0.00096 0.00000 -0.04056 -0.04054 -1.36507 D35 -0.72599 -0.00278 0.00000 0.01455 0.01470 -0.71129 D36 2.87485 -0.00450 0.00000 -0.09212 -0.09227 2.78257 D37 1.05011 -0.00393 0.00000 -0.05495 -0.05493 0.99519 D38 1.06284 0.00291 0.00000 0.03416 0.03429 1.09714 D39 -1.61951 0.00119 0.00000 -0.07251 -0.07268 -1.69219 D40 2.83895 0.00176 0.00000 -0.03534 -0.03534 2.80361 D41 1.24576 0.00155 0.00000 0.08865 0.08870 1.33447 D42 -2.81085 -0.00060 0.00000 0.07981 0.07983 -2.73102 D43 -0.77009 0.00022 0.00000 0.08258 0.08252 -0.68757 D44 0.12835 0.00181 0.00000 0.00966 0.00954 0.13789 D45 -3.05416 0.00168 0.00000 0.02155 0.02142 -3.03274 D46 2.81023 0.00326 0.00000 0.11693 0.11709 2.92732 D47 -0.37228 0.00312 0.00000 0.12882 0.12897 -0.24331 D48 -1.72371 0.00040 0.00000 0.05287 0.05285 -1.67086 D49 1.37696 0.00027 0.00000 0.06476 0.06473 1.44169 D50 -0.27790 -0.00046 0.00000 0.18624 0.18636 -0.09154 D51 1.90588 -0.00009 0.00000 0.18548 0.18494 2.09082 D52 -2.34959 0.00023 0.00000 0.18812 0.18854 -2.16104 D53 3.08212 -0.00009 0.00000 0.00753 0.00750 3.08962 D54 -0.10952 0.00038 0.00000 0.01281 0.01280 -0.09673 D55 -0.02020 0.00005 0.00000 -0.00395 -0.00395 -0.02415 D56 3.07134 0.00052 0.00000 0.00133 0.00134 3.07268 D57 -3.09018 0.00010 0.00000 -0.00423 -0.00426 -3.09443 D58 0.04420 0.00010 0.00000 -0.00355 -0.00357 0.04063 D59 0.01377 -0.00000 0.00000 0.00656 0.00657 0.02034 D60 -3.13503 -0.00000 0.00000 0.00724 0.00725 -3.12778 D61 0.01063 -0.00006 0.00000 -0.00070 -0.00071 0.00992 D62 3.13306 0.00001 0.00000 0.00257 0.00258 3.13564 D63 -3.08091 -0.00054 0.00000 -0.00603 -0.00604 -3.08695 D64 0.04153 -0.00048 0.00000 -0.00276 -0.00276 0.03877 D65 0.00635 0.00001 0.00000 0.00306 0.00307 0.00942 D66 3.13690 0.00004 0.00000 0.00212 0.00213 3.13903 D67 -3.11632 -0.00006 0.00000 -0.00023 -0.00023 -3.11655 D68 0.01423 -0.00003 0.00000 -0.00117 -0.00117 0.01306 D69 -0.01270 0.00004 0.00000 -0.00053 -0.00052 -0.01322 D70 3.13450 0.00003 0.00000 -0.00396 -0.00396 3.13054 D71 3.13997 -0.00000 0.00000 0.00040 0.00041 3.14038 D72 0.00399 -0.00001 0.00000 -0.00303 -0.00303 0.00096 D73 -3.13377 0.00004 0.00000 0.00281 0.00280 -3.13096 D74 0.00930 0.00006 0.00000 0.00316 0.00316 0.01246 D75 -0.00339 0.00008 0.00000 0.00187 0.00187 -0.00152 D76 3.13968 0.00010 0.00000 0.00222 0.00222 -3.14128 D77 0.00222 -0.00004 0.00000 -0.00447 -0.00447 -0.00225 D78 -3.13211 -0.00004 0.00000 -0.00515 -0.00516 -3.13726 D79 3.13813 -0.00004 0.00000 -0.00100 -0.00099 3.13713 D80 0.00380 -0.00004 0.00000 -0.00168 -0.00168 0.00212 D81 0.00483 -0.00008 0.00000 -0.00040 -0.00042 0.00441 D82 -3.12951 -0.00013 0.00000 0.00223 0.00224 -3.12727 D83 3.11564 0.00017 0.00000 -0.00340 -0.00342 3.11222 D84 -0.01869 0.00012 0.00000 -0.00077 -0.00077 -0.01946 Item Value Threshold Converged? Maximum Force 0.027411 0.000450 NO RMS Force 0.002954 0.000300 NO Maximum Displacement 0.686094 0.001800 NO RMS Displacement 0.143763 0.001200 NO Predicted change in Energy=-1.173727D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.927018 -1.273178 -0.080935 2 8 0 -6.359718 0.033910 -0.101143 3 6 0 -5.005296 0.151762 -0.041148 4 6 0 -4.114555 -0.915981 0.046735 5 6 0 -2.742046 -0.670891 0.094857 6 6 0 -2.215853 0.621914 0.068959 7 6 0 -0.726317 0.856769 0.181221 8 6 0 0.156226 -0.140073 -0.411199 9 6 0 1.548293 -0.108849 -0.322172 10 6 0 2.276400 0.820042 0.502186 11 6 0 3.637495 0.778202 0.606755 12 6 0 4.385912 -0.184457 -0.110352 13 6 0 3.706811 -1.100504 -0.950022 14 6 0 2.346725 -1.060447 -1.050049 15 1 0 1.841320 -1.771552 -1.694346 16 1 0 4.280193 -1.828913 -1.505458 17 7 0 5.778626 -0.219470 -0.000945 18 8 0 6.432192 -1.077623 -0.656713 19 8 0 6.369835 0.609052 0.756651 20 1 0 4.161544 1.490573 1.228318 21 1 0 1.734460 1.598605 1.021470 22 1 0 -0.262624 -0.740271 -1.213524 23 1 0 -0.423745 1.184741 1.178405 24 6 0 -3.132462 1.679434 -0.019978 25 6 0 -4.497531 1.454092 -0.076664 26 1 0 -5.190249 2.283230 -0.158523 27 1 0 -2.770188 2.695949 -0.077253 28 1 0 -2.081140 -1.522627 0.183435 29 1 0 -4.466269 -1.937701 0.076781 30 1 0 -8.003171 -1.130258 -0.141981 31 1 0 -6.589362 -1.864739 -0.935725 32 1 0 -6.681576 -1.797350 0.846296 33 8 0 -0.380842 2.318105 -0.563243 34 1 0 -0.671421 3.066593 0.072510 35 1 0 0.102530 -1.520259 0.913867 36 8 0 0.132670 -2.275284 1.525432 37 1 0 -0.370120 -1.995467 2.297116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425032 0.000000 3 C 2.392708 1.360862 0.000000 4 C 2.837928 2.442318 1.393277 0.000000 5 C 4.231743 3.690896 2.411962 1.395051 0.000000 6 C 5.080248 4.188830 2.830929 2.443498 1.396027 7 C 6.561562 5.700178 4.342367 3.826341 2.530685 8 C 7.180902 6.525637 5.182994 4.364781 2.989622 9 C 8.558315 7.912388 6.564787 5.731964 4.347047 10 C 9.456453 8.692787 7.332456 6.638187 5.251056 11 C 10.783785 10.049844 8.689652 7.954758 6.562046 12 C 11.365235 10.747852 9.397480 8.533332 7.147483 13 C 10.670682 10.165751 8.848449 7.886783 6.547068 14 C 9.326669 8.826108 7.519279 6.555299 5.230502 15 H 8.929458 8.547222 7.301257 6.263850 5.041819 16 H 11.311042 10.892654 9.606643 8.585717 7.294783 17 N 12.749513 12.141401 10.790385 9.917784 8.533159 18 O 13.373042 12.852126 11.519829 10.571417 9.213953 19 O 13.455506 12.771379 11.412240 10.618481 9.225107 20 H 11.502550 10.704498 9.350664 8.699509 7.322309 21 H 9.191498 8.320111 6.974728 6.440826 5.103756 22 H 6.780921 6.245903 4.966199 4.056661 2.804319 23 H 7.065400 6.180407 4.852316 4.394974 3.161007 24 C 4.808357 3.623468 2.416969 2.775813 2.385296 25 C 3.652454 2.342062 1.398266 2.403985 2.761648 26 H 3.958589 2.535821 2.142694 3.381449 3.845092 27 H 5.747453 4.468976 3.386724 3.856000 3.371354 28 H 4.859491 4.561800 3.377086 2.126378 1.081711 29 H 2.553772 2.739354 2.161092 1.080980 2.139645 30 H 1.087317 2.014422 3.262054 3.899085 5.286450 31 H 1.092988 2.086656 2.715844 2.826665 4.158030 32 H 1.093049 2.086803 2.719652 2.829435 4.165749 33 O 7.482135 6.417011 5.133342 4.977148 3.865549 34 H 7.615094 6.448569 5.224140 5.264669 4.272794 35 H 7.103888 6.723565 5.458717 4.347513 3.079580 36 O 7.309161 7.080200 5.894356 4.698210 3.589515 37 H 7.012114 6.763527 5.618090 4.500033 3.497210 6 7 8 9 10 6 C 0.000000 7 C 1.512110 0.000000 8 C 2.537309 1.457236 0.000000 9 C 3.854322 2.521839 1.395260 0.000000 10 C 4.517441 3.020045 2.500246 1.439633 0.000000 11 C 5.880080 4.385215 3.741483 2.452454 1.365748 12 C 6.653246 5.225328 4.240604 2.846518 2.415422 13 C 6.251640 4.976269 3.717447 2.456985 2.800622 14 C 4.989953 3.825615 2.460387 1.439735 2.439389 15 H 5.029769 4.125359 2.673524 2.175617 3.424969 16 H 7.119266 5.926458 4.588756 3.438322 3.881080 17 N 8.038937 6.595889 5.637906 4.243953 3.687725 18 O 8.843286 7.462457 6.350356 4.990281 4.713257 19 O 8.613195 7.123753 6.366631 4.992645 4.106761 20 H 6.539868 5.038780 4.624888 3.433838 2.128531 21 H 4.179256 2.704027 2.750702 2.180695 1.081441 22 H 2.704702 2.170452 1.086001 2.114858 3.438732 23 H 2.181582 1.092471 2.149032 2.795360 2.807322 24 C 1.402295 2.550841 3.778773 5.019835 5.501544 25 C 2.433060 3.826925 4.930592 6.249404 6.828121 26 H 3.414491 4.698607 5.875461 7.152397 7.637296 27 H 2.151811 2.761667 4.088820 5.155207 5.415056 28 H 2.151815 2.738079 2.696452 3.927747 4.957606 29 H 3.408234 4.669819 4.983679 6.299113 7.297239 30 H 6.050426 7.550188 8.223668 9.607613 10.482757 31 H 5.130342 6.559685 6.982303 8.347516 9.374293 32 H 5.138070 6.553761 7.147265 8.482163 9.338869 33 O 2.577598 1.676032 2.520754 3.109628 3.231140 34 H 2.891667 2.213177 3.346891 3.894398 3.731120 35 H 3.267670 2.621835 1.914052 2.368565 3.220591 36 O 4.003827 3.514900 2.882746 3.179791 3.901751 37 H 3.901550 3.569193 3.324830 3.755037 4.260626 11 12 13 14 15 11 C 0.000000 12 C 1.414596 0.000000 13 C 2.440880 1.416110 0.000000 14 C 2.791364 2.410119 1.364348 0.000000 15 H 3.875895 3.391587 2.117636 1.084539 0.000000 16 H 3.416365 2.159105 1.080673 2.129844 2.446849 17 N 2.439075 1.397443 2.443232 3.685892 4.558393 18 O 3.584797 2.298591 2.741214 4.104394 4.757555 19 O 2.741671 2.305927 3.595415 4.715592 5.672928 20 H 1.080944 2.155946 3.415498 3.871979 4.956497 21 H 2.113431 3.389768 3.880997 3.425874 4.329554 22 H 4.564001 4.809866 3.994449 2.633997 2.391926 23 H 4.121375 5.164145 5.178228 4.205042 4.703497 24 C 6.858377 7.746496 7.441014 6.212043 6.281028 25 C 8.191615 9.033357 8.637127 7.356237 7.294019 26 H 8.987760 9.889118 9.551639 8.293429 8.260930 27 H 6.723394 7.714117 7.558195 6.421810 6.621146 28 H 6.178657 6.610580 5.912977 4.619641 4.355883 29 H 8.563177 9.026073 8.279762 6.961049 6.553638 30 H 11.819812 12.425173 11.737866 10.389890 9.986746 31 H 10.674877 11.133788 10.324507 8.972937 8.465257 32 H 10.638330 11.225234 10.565554 9.254694 8.893552 33 O 4.459510 5.402765 5.342790 4.369350 4.789854 34 H 4.908045 6.014929 6.130186 5.234672 5.730907 35 H 4.227674 4.602256 4.079353 3.017417 3.144728 36 O 4.738307 5.013723 4.503606 3.607072 3.679701 37 H 5.158638 5.629876 5.288311 4.411238 4.568629 16 17 18 19 20 16 H 0.000000 17 N 2.664426 0.000000 18 O 2.432263 1.262382 0.000000 19 O 3.927774 1.268830 2.201445 0.000000 20 H 4.301929 2.655238 3.912137 2.424067 0.000000 21 H 4.961249 4.550385 5.661023 4.747214 2.438276 22 H 4.680550 6.183711 6.726397 7.049239 5.523813 23 H 6.197762 6.467772 7.449149 6.830960 4.595747 24 C 8.334422 9.111184 9.974437 9.593879 7.402460 25 C 9.479874 10.411818 11.234095 10.931979 8.756934 26 H 10.412167 11.251869 12.108867 11.716482 9.487236 27 H 8.498354 9.032592 9.962903 9.412256 7.155861 28 H 6.588833 7.969199 8.566254 8.734507 7.010153 29 H 8.889089 10.388273 10.956925 11.152100 9.355119 30 H 12.378539 13.812580 14.444634 14.505725 12.519056 31 H 10.884535 12.511908 13.048305 13.301299 11.468355 32 H 11.211249 12.588254 13.219227 13.271704 11.337090 33 O 6.309578 6.685396 7.612959 7.087639 4.952552 34 H 7.139638 7.239247 8.256368 7.489114 5.213183 35 H 4.837486 5.894659 6.536611 6.621012 5.063554 36 O 5.156305 6.199437 6.773487 6.914669 5.522841 37 H 6.009385 6.800171 7.472549 7.388068 5.816423 21 22 23 24 25 21 H 0.000000 22 H 3.801826 0.000000 23 H 2.203125 3.074566 0.000000 24 C 4.977758 3.938971 3.002997 0.000000 25 C 6.329653 4.903276 4.271240 1.384705 0.000000 26 H 7.057811 5.876740 5.070860 2.149012 1.083526 27 H 4.764789 4.403022 3.060429 1.080660 2.127422 28 H 5.000320 2.422927 3.326675 3.376367 3.842845 29 H 7.200482 4.557341 5.225440 3.856433 3.395406 30 H 10.179478 7.824089 8.034323 5.624328 4.355759 31 H 9.225583 6.431890 7.196090 5.034870 4.016015 32 H 9.077051 6.823724 6.940001 5.043280 4.024149 33 O 2.739252 3.128978 2.078388 2.876534 4.234431 34 H 2.973849 4.038961 2.196751 2.826568 4.154701 35 H 3.521660 2.295105 2.768387 4.644919 5.566729 36 O 4.222171 3.164554 3.521619 5.356228 6.157412 37 H 4.355902 3.729834 3.371663 5.148238 5.879610 26 27 28 29 30 26 H 0.000000 27 H 2.456346 0.000000 28 H 4.926261 4.282422 0.000000 29 H 4.289030 4.936713 2.423324 0.000000 30 H 4.423201 6.482913 5.943930 3.634487 0.000000 31 H 4.446033 6.010236 4.657642 2.353299 1.779986 32 H 4.459243 6.028402 4.656057 2.349348 1.779977 33 O 4.826531 2.467372 4.266118 5.933989 8.376668 34 H 4.592041 2.136500 4.802141 6.280434 8.450688 35 H 6.605305 5.197234 2.302596 4.663570 8.183477 36 O 7.207581 5.975646 2.695998 4.833507 8.383511 37 H 6.897177 5.779909 2.760220 4.659577 8.059854 31 32 33 34 35 31 H 0.000000 32 H 1.785677 0.000000 33 O 7.495374 7.656566 0.000000 34 H 7.768951 7.770370 1.024134 0.000000 35 H 6.951336 6.790098 4.141080 4.727165 0.000000 36 O 7.170185 6.864662 5.072030 5.594032 0.972103 37 H 7.010515 6.479090 5.175778 5.537518 1.537075 36 37 36 O 0.000000 37 H 0.962596 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.883521 -1.366863 -0.144134 2 8 0 -6.338413 -0.050352 -0.124812 3 6 0 -4.986377 0.088554 -0.056627 4 6 0 -4.077929 -0.966099 0.003768 5 6 0 -2.709929 -0.699379 0.063799 6 6 0 -2.205662 0.602327 0.076877 7 6 0 -0.720677 0.858948 0.201146 8 6 0 0.180470 -0.105428 -0.416473 9 6 0 1.571526 -0.053301 -0.321618 10 6 0 2.281226 0.863660 0.531640 11 6 0 3.642507 0.841794 0.639823 12 6 0 4.409352 -0.087095 -0.101928 13 6 0 3.748479 -0.989953 -0.969950 14 6 0 2.388224 -0.969982 -1.073640 15 1 0 1.896942 -1.670698 -1.739872 16 1 0 4.335843 -1.692321 -1.544002 17 7 0 5.802115 -0.101744 0.011399 18 8 0 6.472162 -0.929548 -0.666380 19 8 0 6.376848 0.714514 0.794556 20 1 0 4.152478 1.544742 1.283433 21 1 0 1.724561 1.617724 1.071108 22 1 0 -0.225664 -0.689295 -1.237175 23 1 0 -0.426788 1.163178 1.208402 24 6 0 -3.139798 1.646356 0.015043 25 6 0 -4.500668 1.399745 -0.052957 26 1 0 -5.207094 2.219092 -0.113468 27 1 0 -2.794644 2.670063 -0.011755 28 1 0 -2.034947 -1.542041 0.130266 29 1 0 -4.412352 -1.994047 0.003236 30 1 0 -7.961750 -1.240419 -0.204896 31 1 0 -6.533245 -1.927831 -1.014332 32 1 0 -6.632083 -1.913256 0.768548 33 8 0 -0.397745 2.346697 -0.499853 34 1 0 -0.702936 3.071595 0.156068 35 1 0 0.146105 -1.523839 0.868254 36 8 0 0.187162 -2.295515 1.458012 37 1 0 -0.322679 -2.046514 2.235606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9867106 0.0990129 0.0937184 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1547.6973639793 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.03D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.77D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999953 0.009556 -0.000469 -0.001267 Ang= 1.11 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= 24969675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 14. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1186 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2805 335. Error on total polarization charges = 0.02365 SCF Done: E(RB3LYP) = -1012.42566978 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000703293 -0.001318837 0.000073283 2 8 -0.001838341 0.000834986 -0.000133959 3 6 0.003363896 0.000595752 0.000004115 4 6 -0.000576503 -0.000155754 -0.000331555 5 6 0.000302765 0.000320009 0.001669067 6 6 0.000652080 -0.002556585 0.000256096 7 6 0.007311651 0.041785221 -0.011093534 8 6 0.002093817 0.005682179 -0.009334420 9 6 -0.002139326 0.000010974 0.001343842 10 6 0.000898282 -0.000142000 -0.000086766 11 6 -0.000974698 -0.000008844 0.000139061 12 6 0.005645745 0.000592209 0.001128385 13 6 -0.000994122 -0.000032955 -0.000046221 14 6 0.000980861 0.000263034 -0.000553084 15 1 -0.000167431 0.000118587 0.000070802 16 1 0.000092874 -0.000051359 -0.000051972 17 7 -0.001816421 0.002535990 0.001994853 18 8 -0.000042387 0.002397469 0.001996689 19 8 -0.002525469 -0.005480254 -0.004852813 20 1 0.000175982 0.000013120 -0.000130754 21 1 0.000125265 -0.000787143 0.000669803 22 1 -0.000797308 -0.002223904 0.001866384 23 1 -0.003196630 -0.007844917 0.002530985 24 6 0.001031607 -0.000722614 -0.000236714 25 6 -0.000167810 0.000514467 -0.000089854 26 1 0.000067241 0.000076787 0.000150726 27 1 -0.000664279 0.000397512 0.000626552 28 1 0.000472665 -0.000055537 -0.000813243 29 1 -0.000031908 -0.000007440 -0.000030664 30 1 -0.000070921 -0.000152187 0.000016972 31 1 0.000058623 0.000083348 -0.000022021 32 1 0.000042936 0.000080060 -0.000005494 33 8 -0.019612978 0.007963395 0.033311057 34 1 0.012589990 -0.035820049 -0.026211574 35 1 0.001503891 0.006728686 -0.005865334 36 8 -0.000281049 -0.013564045 0.010584358 37 1 -0.000809298 -0.000069363 0.001456945 ------------------------------------------------------------------- Cartesian Forces: Max 0.041785221 RMS 0.007570520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046027212 RMS 0.004453248 Search for a saddle point. Step number 9 out of a maximum of 194 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 --- -0.08090 -0.00955 -0.00369 0.00064 0.00139 Eigenvalues --- 0.00140 0.00510 0.00849 0.00883 0.01233 Eigenvalues --- 0.01416 0.01523 0.01628 0.01674 0.01721 Eigenvalues --- 0.01731 0.01891 0.02039 0.02091 0.02187 Eigenvalues --- 0.02243 0.02327 0.02467 0.02592 0.02607 Eigenvalues --- 0.02665 0.02678 0.02709 0.02862 0.03096 Eigenvalues --- 0.03854 0.04735 0.05233 0.05369 0.06293 Eigenvalues --- 0.07013 0.07375 0.07485 0.07977 0.08411 Eigenvalues --- 0.08487 0.09377 0.09810 0.10386 0.10692 Eigenvalues --- 0.10943 0.11137 0.11307 0.11663 0.11865 Eigenvalues --- 0.12189 0.12334 0.12697 0.13086 0.14806 Eigenvalues --- 0.15456 0.15609 0.16743 0.17076 0.17608 Eigenvalues --- 0.18827 0.19011 0.19270 0.19588 0.20126 Eigenvalues --- 0.20276 0.22692 0.23335 0.23914 0.24045 Eigenvalues --- 0.26053 0.27313 0.27854 0.28497 0.28816 Eigenvalues --- 0.28973 0.29988 0.31856 0.32729 0.33037 Eigenvalues --- 0.33483 0.33766 0.33839 0.34418 0.34631 Eigenvalues --- 0.34748 0.34809 0.35072 0.35230 0.35628 Eigenvalues --- 0.36044 0.36423 0.37970 0.38283 0.38990 Eigenvalues --- 0.40391 0.40579 0.42398 0.42645 0.42972 Eigenvalues --- 0.43621 0.44479 0.47896 0.48126 0.52006 Eigenvectors required to have negative eigenvalues: R16 R37 D26 D23 A25 1 0.79561 -0.20702 -0.19698 -0.19478 -0.15757 D36 D46 D37 R14 D47 1 0.14591 -0.14070 0.13332 -0.13244 -0.12890 RFO step: Lambda0=9.329134042D-03 Lambda=-2.23566745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.14504575 RMS(Int)= 0.00728977 Iteration 2 RMS(Cart)= 0.01404755 RMS(Int)= 0.00011697 Iteration 3 RMS(Cart)= 0.00011303 RMS(Int)= 0.00010759 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69292 0.00145 0.00000 0.01138 0.01138 2.70430 R2 2.05473 0.00005 0.00000 0.00055 0.00055 2.05528 R3 2.06545 -0.00001 0.00000 -0.00020 -0.00020 2.06525 R4 2.06556 -0.00004 0.00000 -0.00026 -0.00026 2.06530 R5 2.57166 0.00254 0.00000 0.06095 0.06095 2.63260 R6 2.63291 -0.00011 0.00000 -0.00514 -0.00514 2.62777 R7 2.64234 -0.00000 0.00000 0.00004 0.00004 2.64238 R8 2.63626 0.00009 0.00000 0.00237 0.00237 2.63863 R9 2.04276 0.00002 0.00000 -0.00026 -0.00026 2.04250 R10 2.63811 -0.00060 0.00000 -0.00137 -0.00137 2.63674 R11 2.04414 0.00027 0.00000 -0.00044 -0.00044 2.04370 R12 2.85747 -0.00167 0.00000 -0.00859 -0.00859 2.84889 R13 2.64995 -0.00032 0.00000 0.00276 0.00277 2.65272 R14 2.75378 0.00320 0.00000 -0.01997 -0.01997 2.73381 R15 2.06447 -0.00093 0.00000 -0.00339 -0.00339 2.06108 R16 3.16724 -0.02888 0.00000 0.06575 0.06575 3.23299 R17 2.63666 -0.00065 0.00000 0.00050 0.00050 2.63716 R18 2.05224 0.00016 0.00000 -0.00093 -0.00093 2.05132 R19 3.61703 0.00925 0.00000 0.18719 0.18719 3.80422 R20 2.72051 0.00040 0.00000 -0.00017 -0.00017 2.72035 R21 2.72070 0.00021 0.00000 0.00011 0.00012 2.72082 R22 2.58089 0.00007 0.00000 0.00187 0.00187 2.58276 R23 2.04363 -0.00031 0.00000 0.00130 0.00130 2.04493 R24 2.67320 0.00035 0.00000 -0.00089 -0.00089 2.67231 R25 2.04269 0.00002 0.00000 0.00012 0.00012 2.04281 R26 2.67606 0.00027 0.00000 -0.00088 -0.00088 2.67518 R27 2.64078 -0.00442 0.00000 0.01664 0.01664 2.65742 R28 2.57824 -0.00049 0.00000 0.00082 0.00082 2.57906 R29 2.04218 0.00011 0.00000 0.00005 0.00005 2.04222 R30 2.04948 -0.00004 0.00000 -0.00034 -0.00034 2.04914 R31 2.38556 -0.00269 0.00000 -0.00420 -0.00420 2.38136 R32 2.39774 -0.00765 0.00000 0.01298 0.01298 2.41072 R33 2.61671 -0.00032 0.00000 -0.00270 -0.00269 2.61402 R34 2.04215 0.00012 0.00000 0.00072 0.00072 2.04287 R35 2.04757 0.00001 0.00000 -0.00037 -0.00037 2.04719 R36 1.93533 -0.04603 0.00000 -0.18900 -0.18900 1.74633 R37 1.83701 0.01813 0.00000 -0.04578 -0.04578 1.79123 R38 1.81904 0.00158 0.00000 0.01476 0.01476 1.83380 A1 1.84694 0.00031 0.00000 0.00085 0.00085 1.84779 A2 1.94160 -0.00018 0.00000 -0.00134 -0.00134 1.94026 A3 1.94174 -0.00015 0.00000 -0.00120 -0.00120 1.94054 A4 1.91027 -0.00001 0.00000 0.00035 0.00035 1.91062 A5 1.91018 -0.00003 0.00000 0.00033 0.00033 1.91050 A6 1.91188 0.00007 0.00000 0.00103 0.00103 1.91291 A7 2.06578 -0.00025 0.00000 -0.00634 -0.00634 2.05945 A8 2.18059 -0.00066 0.00000 -0.00819 -0.00819 2.17240 A9 2.02746 0.00019 0.00000 0.00062 0.00062 2.02809 A10 2.07512 0.00047 0.00000 0.00757 0.00757 2.08269 A11 2.09038 -0.00026 0.00000 -0.00415 -0.00415 2.08623 A12 2.11541 0.00010 0.00000 0.00232 0.00232 2.11773 A13 2.07739 0.00016 0.00000 0.00183 0.00183 2.07922 A14 2.13280 -0.00032 0.00000 0.00037 0.00037 2.13317 A15 2.05511 0.00050 0.00000 0.00041 0.00041 2.05552 A16 2.09486 -0.00017 0.00000 -0.00085 -0.00085 2.09401 A17 2.11035 -0.00054 0.00000 0.01022 0.01018 2.12053 A18 2.04112 0.00060 0.00000 -0.00009 -0.00011 2.04102 A19 2.13113 -0.00007 0.00000 -0.01056 -0.01059 2.12054 A20 2.04897 -0.00142 0.00000 0.00626 0.00625 2.05522 A21 1.96841 -0.00096 0.00000 0.00136 0.00118 1.96959 A22 1.88125 0.00003 0.00000 -0.01687 -0.01690 1.86435 A23 1.99183 -0.00066 0.00000 0.00660 0.00659 1.99842 A24 1.86609 0.00004 0.00000 0.01269 0.01274 1.87883 A25 1.65750 0.00435 0.00000 -0.01617 -0.01622 1.64128 A26 2.16880 0.00082 0.00000 0.00897 0.00817 2.17697 A27 2.03178 -0.00051 0.00000 0.01047 0.00975 2.04153 A28 1.76689 0.00038 0.00000 -0.01999 -0.01979 1.74709 A29 2.03120 0.00010 0.00000 0.00227 0.00143 2.03262 A30 1.57075 -0.00086 0.00000 -0.03106 -0.03098 1.53977 A31 1.67309 -0.00073 0.00000 -0.01225 -0.01216 1.66093 A32 2.15985 0.00177 0.00000 -0.00145 -0.00149 2.15836 A33 2.10163 -0.00106 0.00000 -0.00003 -0.00008 2.10155 A34 2.02137 -0.00072 0.00000 0.00187 0.00184 2.02321 A35 2.12717 0.00029 0.00000 -0.00085 -0.00084 2.12633 A36 2.07834 -0.00005 0.00000 -0.00395 -0.00396 2.07438 A37 2.07683 -0.00021 0.00000 0.00492 0.00491 2.08174 A38 2.10517 0.00024 0.00000 -0.00194 -0.00194 2.10323 A39 2.10249 0.00006 0.00000 0.00056 0.00056 2.10304 A40 2.07542 -0.00030 0.00000 0.00143 0.00143 2.07685 A41 2.07954 -0.00064 0.00000 0.00325 0.00324 2.08278 A42 2.09976 0.00095 0.00000 -0.00005 -0.00005 2.09971 A43 2.10383 -0.00031 0.00000 -0.00319 -0.00319 2.10063 A44 2.09732 0.00033 0.00000 -0.00141 -0.00141 2.09591 A45 2.07868 -0.00020 0.00000 0.00059 0.00059 2.07927 A46 2.10718 -0.00012 0.00000 0.00083 0.00083 2.10800 A47 2.13551 0.00051 0.00000 -0.00099 -0.00098 2.13453 A48 2.06608 -0.00047 0.00000 0.00034 0.00034 2.06642 A49 2.08158 -0.00004 0.00000 0.00065 0.00064 2.08222 A50 2.08557 0.00158 0.00000 -0.00290 -0.00290 2.08267 A51 2.08835 0.00063 0.00000 0.00632 0.00632 2.09467 A52 2.10927 -0.00220 0.00000 -0.00342 -0.00342 2.10585 A53 2.12263 -0.00010 0.00000 0.00153 0.00153 2.12416 A54 2.08703 0.00079 0.00000 0.00216 0.00215 2.08918 A55 2.07303 -0.00068 0.00000 -0.00354 -0.00355 2.06948 A56 2.10426 -0.00039 0.00000 -0.00519 -0.00519 2.09907 A57 2.07428 0.00030 0.00000 0.00291 0.00291 2.07719 A58 2.10460 0.00009 0.00000 0.00228 0.00228 2.10688 A59 1.87865 -0.00618 0.00000 -0.00017 -0.00017 1.87847 A60 1.83628 0.00100 0.00000 -0.00864 -0.00864 1.82763 A61 3.19350 -0.00241 0.00000 -0.01018 -0.01017 3.18333 A62 3.05214 0.00083 0.00000 -0.02419 -0.02419 3.02794 D1 -3.13697 -0.00001 0.00000 -0.00027 -0.00027 -3.13723 D2 -1.06378 0.00007 0.00000 -0.00005 -0.00005 -1.06384 D3 1.07307 -0.00008 0.00000 -0.00052 -0.00052 1.07255 D4 -0.00624 0.00001 0.00000 -0.00006 -0.00005 -0.00630 D5 3.13153 0.00009 0.00000 0.00155 0.00154 3.13307 D6 3.13553 0.00014 0.00000 0.00044 0.00044 3.13597 D7 -0.00401 0.00011 0.00000 -0.00081 -0.00082 -0.00483 D8 -0.00215 0.00006 0.00000 -0.00119 -0.00119 -0.00333 D9 3.14150 0.00004 0.00000 -0.00244 -0.00245 3.13905 D10 3.14064 0.00004 0.00000 0.00169 0.00168 -3.14086 D11 -0.01069 0.00011 0.00000 0.00154 0.00152 -0.00917 D12 -0.00453 0.00011 0.00000 0.00315 0.00316 -0.00137 D13 3.12732 0.00018 0.00000 0.00300 0.00300 3.13032 D14 0.00931 -0.00026 0.00000 -0.00316 -0.00318 0.00612 D15 3.12009 0.00032 0.00000 -0.00591 -0.00594 3.11415 D16 -3.13430 -0.00024 0.00000 -0.00194 -0.00195 -3.13625 D17 -0.02351 0.00034 0.00000 -0.00469 -0.00471 -0.02822 D18 3.09626 0.00011 0.00000 -0.00816 -0.00824 3.08802 D19 -0.00929 0.00028 0.00000 0.00534 0.00535 -0.00394 D20 -0.01384 -0.00050 0.00000 -0.00538 -0.00544 -0.01929 D21 -3.11939 -0.00033 0.00000 0.00812 0.00814 -3.11125 D22 0.58731 -0.00135 0.00000 -0.19549 -0.19546 0.39185 D23 -1.78292 0.00244 0.00000 -0.21476 -0.21476 -1.99768 D24 2.69391 -0.00224 0.00000 -0.18790 -0.18793 2.50598 D25 -2.59222 -0.00152 0.00000 -0.20945 -0.20942 -2.80164 D26 1.32073 0.00228 0.00000 -0.22872 -0.22872 1.09202 D27 -0.48562 -0.00240 0.00000 -0.20186 -0.20189 -0.68751 D28 0.00241 -0.00011 0.00000 -0.00335 -0.00333 -0.00093 D29 -3.10514 -0.00044 0.00000 -0.00848 -0.00846 -3.11360 D30 -3.10267 0.00007 0.00000 0.00986 0.00979 -3.09288 D31 0.07297 -0.00027 0.00000 0.00473 0.00467 0.07763 D32 -3.07154 0.00190 0.00000 0.02632 0.02643 -3.04512 D33 0.42232 0.00054 0.00000 -0.04598 -0.04611 0.37621 D34 -1.36507 0.00134 0.00000 -0.02401 -0.02398 -1.38905 D35 -0.71129 -0.00208 0.00000 0.04362 0.04373 -0.66755 D36 2.78257 -0.00343 0.00000 -0.02868 -0.02880 2.75377 D37 0.99519 -0.00264 0.00000 -0.00671 -0.00668 0.98851 D38 1.09714 0.00278 0.00000 0.03421 0.03430 1.13144 D39 -1.69219 0.00142 0.00000 -0.03809 -0.03823 -1.73042 D40 2.80361 0.00222 0.00000 -0.01612 -0.01611 2.78750 D41 1.33447 0.00114 0.00000 0.05081 0.05095 1.38542 D42 -2.73102 -0.00055 0.00000 0.05597 0.05597 -2.67505 D43 -0.68757 0.00044 0.00000 0.06004 0.05990 -0.62767 D44 0.13789 0.00060 0.00000 -0.07679 -0.07678 0.06111 D45 -3.03274 0.00038 0.00000 -0.06000 -0.06000 -3.09274 D46 2.92732 0.00184 0.00000 -0.00301 -0.00307 2.92425 D47 -0.24331 0.00163 0.00000 0.01378 0.01371 -0.22960 D48 -1.67086 0.00060 0.00000 -0.03209 -0.03202 -1.70288 D49 1.44169 0.00039 0.00000 -0.01530 -0.01525 1.42645 D50 -0.09154 -0.00049 0.00000 0.18363 0.18358 0.09204 D51 2.09082 0.00030 0.00000 0.18292 0.18293 2.27375 D52 -2.16104 0.00036 0.00000 0.18243 0.18246 -1.97858 D53 3.08962 -0.00016 0.00000 0.01282 0.01282 3.10245 D54 -0.09673 0.00032 0.00000 0.01601 0.01600 -0.08073 D55 -0.02415 0.00005 0.00000 -0.00323 -0.00324 -0.02739 D56 3.07268 0.00054 0.00000 -0.00005 -0.00006 3.07262 D57 -3.09443 0.00009 0.00000 -0.01211 -0.01212 -3.10656 D58 0.04063 0.00010 0.00000 -0.01196 -0.01197 0.02866 D59 0.02034 -0.00007 0.00000 0.00335 0.00335 0.02369 D60 -3.12778 -0.00006 0.00000 0.00349 0.00350 -3.12428 D61 0.00992 0.00001 0.00000 0.00084 0.00084 0.01076 D62 3.13564 0.00007 0.00000 0.00466 0.00466 3.14030 D63 -3.08695 -0.00049 0.00000 -0.00212 -0.00213 -3.08908 D64 0.03877 -0.00043 0.00000 0.00170 0.00169 0.04046 D65 0.00942 -0.00004 0.00000 0.00164 0.00164 0.01106 D66 3.13903 0.00002 0.00000 0.00218 0.00218 3.14121 D67 -3.11655 -0.00010 0.00000 -0.00212 -0.00212 -3.11867 D68 0.01306 -0.00005 0.00000 -0.00158 -0.00158 0.01148 D69 -0.01322 0.00002 0.00000 -0.00154 -0.00154 -0.01476 D70 3.13054 0.00004 0.00000 -0.00324 -0.00324 3.12730 D71 3.14038 -0.00005 0.00000 -0.00210 -0.00210 3.13828 D72 0.00096 -0.00003 0.00000 -0.00380 -0.00380 -0.00284 D73 -3.13096 -0.00002 0.00000 -0.00190 -0.00190 -3.13287 D74 0.01246 -0.00001 0.00000 -0.00167 -0.00166 0.01079 D75 -0.00152 0.00003 0.00000 -0.00131 -0.00131 -0.00283 D76 -3.14128 0.00004 0.00000 -0.00108 -0.00108 3.14083 D77 -0.00225 0.00004 0.00000 -0.00105 -0.00105 -0.00330 D78 -3.13726 0.00003 0.00000 -0.00119 -0.00120 -3.13846 D79 3.13713 0.00001 0.00000 0.00068 0.00068 3.13781 D80 0.00212 0.00001 0.00000 0.00054 0.00053 0.00266 D81 0.00441 -0.00008 0.00000 -0.00084 -0.00085 0.00356 D82 -3.12727 -0.00016 0.00000 -0.00069 -0.00069 -3.12796 D83 3.11222 0.00028 0.00000 0.00436 0.00433 3.11655 D84 -0.01946 0.00020 0.00000 0.00451 0.00449 -0.01497 Item Value Threshold Converged? Maximum Force 0.046027 0.000450 NO RMS Force 0.004453 0.000300 NO Maximum Displacement 0.770634 0.001800 NO RMS Displacement 0.151765 0.001200 NO Predicted change in Energy=-9.589061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.934225 -1.290132 -0.147133 2 8 0 -6.382911 0.021178 0.009198 3 6 0 -4.995857 0.150685 0.017824 4 6 0 -4.105585 -0.910059 -0.108196 5 6 0 -2.731740 -0.661109 -0.092654 6 6 0 -2.210277 0.624841 0.053202 7 6 0 -0.724707 0.867634 0.136218 8 6 0 0.154429 -0.138723 -0.418049 9 6 0 1.546598 -0.117464 -0.323672 10 6 0 2.281757 0.881887 0.406485 11 6 0 3.643825 0.841282 0.511780 12 6 0 4.381656 -0.190783 -0.112874 13 6 0 3.696552 -1.177424 -0.862018 14 6 0 2.336055 -1.138024 -0.962604 15 1 0 1.824040 -1.901876 -1.537241 16 1 0 4.264761 -1.957041 -1.349095 17 7 0 5.783040 -0.228204 -0.002166 18 8 0 6.422965 -1.150891 -0.574132 19 8 0 6.393844 0.664707 0.673880 20 1 0 4.174285 1.603912 1.064576 21 1 0 1.741031 1.707211 0.850851 22 1 0 -0.269974 -0.809263 -1.158717 23 1 0 -0.412628 1.256135 1.106399 24 6 0 -3.133281 1.674759 0.180772 25 6 0 -4.497940 1.449325 0.162118 26 1 0 -5.196100 2.273083 0.249279 27 1 0 -2.778454 2.692000 0.270053 28 1 0 -2.065022 -1.509407 -0.166614 29 1 0 -4.454831 -1.926896 -0.219074 30 1 0 -8.014205 -1.162616 -0.130732 31 1 0 -6.634176 -1.733380 -1.099969 32 1 0 -6.632444 -1.945859 0.673477 33 8 0 -0.416313 2.335714 -0.686316 34 1 0 -0.636887 3.028078 -0.115371 35 1 0 0.136199 -1.485985 1.077664 36 8 0 0.177893 -2.191516 1.709300 37 1 0 -0.451641 -1.938700 2.403170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431055 0.000000 3 C 2.420833 1.393113 0.000000 4 C 2.854326 2.463168 1.390556 0.000000 5 C 4.249649 3.715769 2.407788 1.396305 0.000000 6 C 5.101269 4.216304 2.825869 2.444210 1.395302 7 C 6.579844 5.722577 4.332523 3.827566 2.533302 8 C 7.186665 6.553238 5.176794 4.340356 2.951058 9 C 8.563333 7.937704 6.556847 5.711550 4.318923 10 C 9.484645 8.716371 7.324574 6.653879 5.269263 11 C 10.810746 10.072765 8.681303 7.968997 6.578020 12 C 11.369209 10.767346 9.384638 8.517666 7.128957 13 C 10.655383 10.187798 8.837192 7.843026 6.494724 14 C 9.307321 8.849209 7.508591 6.502053 5.163991 15 H 8.888973 8.569928 7.289872 6.179508 4.937760 16 H 11.283030 10.914725 9.595313 8.526352 7.225587 17 N 12.762349 12.168512 10.785573 9.912672 8.526258 18 O 13.364739 12.872626 11.507998 10.541606 9.180433 19 O 13.495662 12.810207 11.420155 10.645635 9.253197 20 H 11.543081 10.727220 9.343397 8.732221 7.359530 21 H 9.232557 8.339636 6.964364 6.477097 5.148284 22 H 6.757720 6.278666 4.963841 3.978148 2.686770 23 H 7.112387 6.194615 4.838699 4.450345 3.239110 24 C 4.831695 3.650187 2.412166 2.776718 2.385849 25 C 3.679095 2.369832 1.398287 2.407012 2.763748 26 H 3.984309 2.556802 2.144350 3.383697 3.847008 27 H 5.770776 4.493712 3.382126 3.857354 3.372993 28 H 4.874177 4.584513 3.373384 2.127563 1.081477 29 H 2.560867 2.750380 2.159902 1.080845 2.141785 30 H 1.087606 2.020413 3.295035 3.916837 5.306354 31 H 1.092883 2.090899 2.735553 2.838176 4.170546 32 H 1.092910 2.091116 2.739306 2.840583 4.177682 33 O 7.478011 6.437477 5.122733 4.947726 3.833352 34 H 7.635732 6.486429 5.224725 5.247937 4.242526 35 H 7.178397 6.775836 5.489987 4.441924 3.205486 36 O 7.405475 7.129551 5.925765 4.826345 3.749019 37 H 6.996327 6.689708 5.541238 4.551524 3.613894 6 7 8 9 10 6 C 0.000000 7 C 1.507567 0.000000 8 C 2.529218 1.446668 0.000000 9 C 3.848007 2.518084 1.395526 0.000000 10 C 4.513230 3.018621 2.499405 1.439546 0.000000 11 C 5.876023 4.384725 3.741774 2.452659 1.366735 12 C 6.644276 5.220847 4.238548 2.843829 2.414525 13 C 6.243109 4.972552 3.717881 2.456752 2.802055 14 C 4.980832 3.820777 2.460616 1.439798 2.440778 15 H 5.018917 4.119074 2.673743 2.175741 3.425918 16 H 7.110462 5.922815 4.589984 3.438597 3.882510 17 N 8.038897 6.600817 5.644663 4.250067 3.695712 18 O 8.836269 7.461117 6.351645 4.990958 4.716292 19 O 8.626571 7.141711 6.384991 5.010259 4.126491 20 H 6.537896 5.040246 4.625386 3.434400 2.129804 21 H 4.173800 2.701010 2.744975 2.178703 1.082130 22 H 2.700032 2.166939 1.085509 2.115614 3.438194 23 H 2.176993 1.090677 2.142691 2.787551 2.808852 24 C 1.403758 2.540602 3.802150 5.036645 5.477429 25 C 2.434140 3.817895 4.950054 6.263167 6.807789 26 H 3.416180 4.688435 5.906801 7.176835 7.607791 27 H 2.154761 2.750290 4.133798 5.191500 5.375952 28 H 2.150449 2.745628 2.620679 3.873754 4.994118 29 H 3.409329 4.674340 4.947973 6.269142 7.325449 30 H 6.075724 7.571655 8.237566 9.619695 10.510730 31 H 5.144112 6.573831 7.006647 8.374896 9.412910 32 H 5.152553 6.565497 7.107659 8.440028 9.355769 33 O 2.586944 1.710827 2.553538 3.162691 3.253830 34 H 2.877415 2.176816 3.278174 3.834766 3.660185 35 H 3.318292 2.677126 2.013108 2.413673 3.265075 36 O 4.046960 3.556357 2.956369 3.210611 3.945805 37 H 3.897037 3.617893 3.400958 3.839991 4.406123 11 12 13 14 15 11 C 0.000000 12 C 1.414124 0.000000 13 C 2.442391 1.415643 0.000000 14 C 2.793156 2.409106 1.364779 0.000000 15 H 3.877502 3.390879 2.118267 1.084360 0.000000 16 H 3.417460 2.159068 1.080698 2.130745 2.448583 17 N 2.446259 1.406248 2.448224 3.692143 4.564133 18 O 3.587698 2.302501 2.741699 4.105352 4.758326 19 O 2.760446 2.323736 3.609407 4.732185 5.688542 20 H 1.081007 2.156461 3.416991 3.873856 4.958190 21 H 2.117883 3.391762 3.883182 3.426081 4.328439 22 H 4.564283 4.807699 3.994609 2.633995 2.392067 23 H 4.120738 5.154159 5.165484 4.191423 4.686635 24 C 6.836184 7.748597 7.474555 6.255612 6.349718 25 C 8.171922 9.033980 8.665931 7.393433 7.354305 26 H 8.958975 9.896222 9.603137 8.356893 8.360880 27 H 6.687993 7.728146 7.627564 6.507436 6.749294 28 H 6.211029 6.580373 5.812876 4.487873 4.142156 29 H 8.589830 9.006046 8.210976 6.876866 6.415794 30 H 11.846438 12.433912 11.733577 10.383665 9.965734 31 H 10.717458 11.167028 10.348412 8.991015 8.471188 32 H 10.648756 11.180744 10.470740 9.152231 8.740786 33 O 4.489263 5.452755 5.411901 4.440576 4.868309 34 H 4.847669 5.962118 6.084605 5.187734 5.690547 35 H 4.247332 4.595523 4.066163 3.020453 3.139984 36 O 4.758634 4.999487 4.474485 3.592573 3.651537 37 H 5.298914 5.722451 5.333713 4.443058 4.550486 16 17 18 19 20 16 H 0.000000 17 N 2.666134 0.000000 18 O 2.430698 1.260159 0.000000 19 O 3.936876 1.275700 2.203356 0.000000 20 H 4.302835 2.661331 3.915465 2.441556 0.000000 21 H 4.963439 4.561941 5.667436 4.771457 2.444805 22 H 4.681609 6.189848 6.727101 7.066645 5.524299 23 H 6.183196 6.466721 7.439307 6.845796 4.600268 24 C 8.382213 9.118964 9.993799 9.593199 7.361158 25 C 9.522186 10.418236 11.250305 10.931994 8.720425 26 H 10.486021 11.263267 12.141017 11.708714 9.429561 27 H 8.593143 9.049910 10.007326 9.402343 7.082074 28 H 6.454827 7.953653 8.505324 8.774145 7.080786 29 H 8.792562 10.380107 10.911219 11.189617 9.411483 30 H 12.364810 13.829448 14.443983 14.545735 12.555546 31 H 10.904078 12.556193 13.080701 13.365129 11.517187 32 H 11.083321 12.551935 13.138958 13.285302 11.381530 33 O 6.385881 6.743421 7.677547 7.142873 4.967368 34 H 7.099271 7.199421 8.216797 7.459197 5.154406 35 H 4.812076 5.885138 6.508774 6.629226 5.084660 36 O 5.109917 6.180727 6.730371 6.918682 5.549062 37 H 6.026962 6.898020 7.532940 7.525213 5.978388 21 22 23 24 25 21 H 0.000000 22 H 3.796728 0.000000 23 H 2.215179 3.068708 0.000000 24 C 4.920262 4.020338 2.904132 0.000000 25 C 6.282167 4.972074 4.197472 1.383280 0.000000 26 H 6.986121 5.979132 4.964922 2.148932 1.083329 27 H 4.661854 4.537917 2.891075 1.081042 2.124270 28 H 5.086050 2.167179 3.463985 3.376502 3.844639 29 H 7.262244 4.432275 5.313001 3.857239 3.397946 30 H 10.215873 7.820149 8.072474 5.654304 4.390002 31 H 9.262152 6.431213 7.246580 5.050938 4.035589 32 H 9.137367 6.717872 7.009016 5.059227 4.042879 33 O 2.722505 3.183623 2.092685 2.927562 4.262066 34 H 2.886654 3.993542 2.163977 2.855023 4.180573 35 H 3.580982 2.371567 2.796652 4.635107 5.561431 36 O 4.287238 3.215078 3.549437 5.314917 6.124778 37 H 4.528815 3.741079 3.448204 5.018698 5.733548 26 27 28 29 30 26 H 0.000000 27 H 2.453760 0.000000 28 H 4.927864 4.283863 0.000000 29 H 4.290531 4.937984 2.426569 0.000000 30 H 4.459838 6.513969 5.959390 3.641576 0.000000 31 H 4.465453 6.027233 4.668884 2.358594 1.780357 32 H 4.476885 6.043652 4.664503 2.353509 1.780305 33 O 4.870896 2.573187 4.215838 5.890483 8.383016 34 H 4.635667 2.201774 4.757201 6.256135 8.484514 35 H 6.576491 5.157810 2.528666 4.790981 8.245841 36 O 7.137514 5.887287 3.002497 5.025015 8.459008 37 H 6.699870 5.604251 3.064487 4.785587 8.013448 31 32 33 34 35 31 H 0.000000 32 H 1.786130 0.000000 33 O 7.442476 7.669498 0.000000 34 H 7.720647 7.830009 0.924120 0.000000 35 H 7.116268 6.796277 4.245266 4.732627 0.000000 36 O 7.382828 6.893037 5.156343 5.589048 0.947880 37 H 7.109000 6.418273 5.274162 5.571916 1.519037 36 37 36 O 0.000000 37 H 0.970405 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.889561 -1.390090 -0.213897 2 8 0 -6.362158 -0.071951 -0.034242 3 6 0 -4.977655 0.081643 -0.016283 4 6 0 -4.068265 -0.961264 -0.154123 5 6 0 -2.699101 -0.688600 -0.127458 6 6 0 -2.201046 0.603829 0.041170 7 6 0 -0.720405 0.871234 0.135794 8 6 0 0.179036 -0.110783 -0.429446 9 6 0 1.570128 -0.066661 -0.327409 10 6 0 2.283956 0.933825 0.422102 11 6 0 3.645983 0.915401 0.533933 12 6 0 4.404947 -0.093684 -0.102830 13 6 0 3.741036 -1.080291 -0.870863 14 6 0 2.380577 -1.063118 -0.977997 15 1 0 1.884941 -1.826706 -1.567161 16 1 0 4.325283 -1.842121 -1.367029 17 7 0 5.806201 -0.108322 0.014671 18 8 0 6.465090 -1.010597 -0.568224 19 8 0 6.397836 0.784428 0.707762 20 1 0 4.160192 1.678433 1.101338 21 1 0 1.726598 1.742499 0.876419 22 1 0 -0.229813 -0.776949 -1.182703 23 1 0 -0.420054 1.249878 1.113544 24 6 0 -3.142980 1.635316 0.180219 25 6 0 -4.503357 1.386370 0.150857 26 1 0 -5.216310 2.196325 0.247163 27 1 0 -2.806530 2.657082 0.287213 28 1 0 -2.017220 -1.523844 -0.211113 29 1 0 -4.399034 -1.982190 -0.282676 30 1 0 -7.971683 -1.281754 -0.201206 31 1 0 -6.577010 -1.813032 -1.171929 32 1 0 -6.580413 -2.053223 0.597974 33 8 0 -0.433742 2.357196 -0.662121 34 1 0 -0.669298 3.036562 -0.081627 35 1 0 0.177001 -1.481437 1.044971 36 8 0 0.227925 -2.195946 1.665745 37 1 0 -0.409414 -1.965086 2.360142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9697495 0.0988502 0.0934849 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1544.0835396165 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.66D-06 NBF= 663 NBsUse= 658 1.00D-06 EigRej= 9.40D-07 NBFU= 658 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999878 0.015644 -0.000349 -0.000347 Ang= 1.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25369392. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 417. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1880 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 9.61D-15 for 2572 1198. Error on total polarization charges = 0.02363 SCF Done: E(RB3LYP) = -1012.42443147 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 0.002012315 0.001567260 0.000217009 2 8 0.016268836 0.001579943 0.000149695 3 6 -0.015608924 -0.002489645 -0.000443382 4 6 -0.000213089 0.000406447 -0.000479350 5 6 0.000024476 -0.000365222 0.001539238 6 6 0.000045061 -0.002158644 0.001409106 7 6 0.004455117 0.039568373 -0.012329531 8 6 0.004283712 0.001607898 -0.007957258 9 6 -0.002716361 0.000598307 0.000527085 10 6 0.000886484 -0.000553549 0.000660422 11 6 -0.001417229 -0.000207160 0.000324697 12 6 0.011444887 0.001542339 0.002211627 13 6 -0.001181613 0.000097867 -0.000113361 14 6 0.001352909 0.000633127 -0.000631732 15 1 -0.000178608 0.000026740 0.000025905 16 1 0.000056276 -0.000093346 0.000068394 17 7 -0.003058194 0.006187011 0.004019128 18 8 0.000047001 0.002246111 0.001498527 19 8 -0.007616736 -0.009774036 -0.007506980 20 1 0.000298307 0.000069100 -0.000284501 21 1 0.000791300 -0.000876797 0.000582834 22 1 0.000020723 -0.001314172 0.001741783 23 1 -0.002562327 -0.006430788 0.002956768 24 6 0.001411595 -0.000581199 -0.000330490 25 6 -0.002131158 -0.000543669 -0.000380526 26 1 0.000074501 0.000040530 0.000206275 27 1 -0.000077126 0.000594537 0.000990211 28 1 0.000048500 0.000000305 -0.000608324 29 1 -0.000054179 0.000016336 0.000037977 30 1 0.000148674 0.000286468 0.000045110 31 1 -0.000031763 -0.000013298 0.000009642 32 1 -0.000053731 -0.000006562 -0.000010673 33 8 0.005516469 -0.060072547 -0.025190687 34 1 -0.012153442 0.033221131 0.032408147 35 1 0.000257694 0.021657492 -0.021146138 36 8 -0.004382882 -0.023814001 0.029568571 37 1 0.003992525 -0.002652686 -0.003785217 ------------------------------------------------------------------- Cartesian Forces: Max 0.060072547 RMS 0.010333343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047808699 RMS 0.005422455 Search for a saddle point. Step number 10 out of a maximum of 194 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 --- -0.06998 -0.02834 -0.00343 0.00065 0.00137 Eigenvalues --- 0.00139 0.00510 0.00881 0.00904 0.01202 Eigenvalues --- 0.01416 0.01523 0.01627 0.01674 0.01721 Eigenvalues --- 0.01731 0.01891 0.02039 0.02091 0.02187 Eigenvalues --- 0.02244 0.02327 0.02466 0.02593 0.02611 Eigenvalues --- 0.02666 0.02684 0.02711 0.02862 0.03094 Eigenvalues --- 0.04013 0.04829 0.05240 0.05529 0.06284 Eigenvalues --- 0.07013 0.07375 0.07471 0.07917 0.08411 Eigenvalues --- 0.08488 0.09480 0.09875 0.10387 0.10691 Eigenvalues --- 0.10941 0.11136 0.11308 0.11672 0.11866 Eigenvalues --- 0.12175 0.12638 0.13062 0.13257 0.14814 Eigenvalues --- 0.15456 0.15597 0.16743 0.17054 0.17637 Eigenvalues --- 0.18833 0.19010 0.19268 0.19651 0.20273 Eigenvalues --- 0.20348 0.22759 0.23893 0.23976 0.25848 Eigenvalues --- 0.26103 0.27637 0.27863 0.28570 0.28950 Eigenvalues --- 0.29369 0.31060 0.32720 0.33023 0.33483 Eigenvalues --- 0.33739 0.33839 0.34205 0.34631 0.34728 Eigenvalues --- 0.34773 0.35058 0.35177 0.35259 0.35628 Eigenvalues --- 0.36046 0.36412 0.38107 0.38333 0.38990 Eigenvalues --- 0.40387 0.40565 0.42402 0.42651 0.42974 Eigenvalues --- 0.43621 0.44488 0.47896 0.48127 0.52047 Eigenvectors required to have negative eigenvalues: R16 R37 D36 A25 D37 1 -0.79944 0.17798 -0.17140 0.15921 -0.14949 D46 D47 R14 D27 A59 1 0.14425 0.14164 0.12941 -0.12401 -0.12215 RFO step: Lambda0=1.538786584D-02 Lambda=-3.29250971D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.14011780 RMS(Int)= 0.00554765 Iteration 2 RMS(Cart)= 0.00875469 RMS(Int)= 0.00026643 Iteration 3 RMS(Cart)= 0.00004314 RMS(Int)= 0.00026592 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70430 -0.00252 0.00000 -0.01484 -0.01484 2.68946 R2 2.05528 -0.00011 0.00000 -0.00095 -0.00095 2.05432 R3 2.06525 -0.00001 0.00000 0.00015 0.00015 2.06541 R4 2.06530 -0.00002 0.00000 0.00018 0.00018 2.06548 R5 2.63260 -0.01858 0.00000 -0.10154 -0.10154 2.53106 R6 2.62777 -0.00043 0.00000 0.00354 0.00355 2.63131 R7 2.64238 -0.00161 0.00000 0.00450 0.00451 2.64688 R8 2.63863 -0.00046 0.00000 0.00015 0.00015 2.63878 R9 2.04250 -0.00000 0.00000 -0.00029 -0.00029 2.04221 R10 2.63674 -0.00028 0.00000 0.00029 0.00029 2.63702 R11 2.04370 0.00007 0.00000 -0.00142 -0.00142 2.04227 R12 2.84889 -0.00170 0.00000 -0.01496 -0.01496 2.83393 R13 2.65272 -0.00051 0.00000 0.00288 0.00288 2.65560 R14 2.73381 0.00504 0.00000 -0.03264 -0.03264 2.70116 R15 2.06108 -0.00040 0.00000 -0.00602 -0.00602 2.05506 R16 3.23299 -0.02770 0.00000 0.15280 0.15280 3.38579 R17 2.63716 -0.00120 0.00000 0.03096 0.03096 2.66812 R18 2.05132 -0.00038 0.00000 0.00162 0.00162 2.05294 R19 3.80422 0.00667 0.00000 -0.10168 -0.10168 3.70255 R20 2.72035 0.00044 0.00000 -0.01357 -0.01357 2.70678 R21 2.72082 0.00018 0.00000 -0.01164 -0.01164 2.70919 R22 2.58276 -0.00067 0.00000 0.00588 0.00589 2.58864 R23 2.04493 -0.00083 0.00000 -0.00106 -0.00106 2.04387 R24 2.67231 -0.00014 0.00000 -0.00742 -0.00742 2.66489 R25 2.04281 0.00005 0.00000 -0.00043 -0.00043 2.04238 R26 2.67518 0.00007 0.00000 -0.00595 -0.00595 2.66923 R27 2.65742 -0.01071 0.00000 -0.02493 -0.02493 2.63250 R28 2.57906 -0.00073 0.00000 0.00413 0.00413 2.58319 R29 2.04222 0.00007 0.00000 -0.00058 -0.00058 2.04165 R30 2.04914 0.00005 0.00000 -0.00088 -0.00088 2.04826 R31 2.38136 -0.00230 0.00000 -0.01290 -0.01290 2.36846 R32 2.41072 -0.01447 0.00000 0.02497 0.02497 2.43570 R33 2.61402 -0.00008 0.00000 -0.00360 -0.00360 2.61042 R34 2.04287 0.00062 0.00000 -0.00014 -0.00014 2.04274 R35 2.04719 -0.00000 0.00000 0.00021 0.00021 2.04741 R36 1.74633 0.04781 0.00000 0.13738 0.13738 1.88371 R37 1.79123 0.03686 0.00000 0.08212 0.08212 1.87335 R38 1.83380 -0.00598 0.00000 -0.02083 -0.02083 1.81297 A1 1.84779 -0.00052 0.00000 -0.00294 -0.00294 1.84486 A2 1.94026 0.00014 0.00000 0.00140 0.00140 1.94166 A3 1.94054 0.00013 0.00000 0.00133 0.00133 1.94187 A4 1.91062 0.00012 0.00000 0.00029 0.00029 1.91091 A5 1.91050 0.00009 0.00000 0.00013 0.00013 1.91064 A6 1.91291 0.00003 0.00000 -0.00030 -0.00030 1.91261 A7 2.05945 -0.00250 0.00000 0.00764 0.00764 2.06709 A8 2.17240 0.00037 0.00000 0.01524 0.01524 2.18764 A9 2.02809 -0.00167 0.00000 -0.00675 -0.00675 2.02134 A10 2.08269 0.00130 0.00000 -0.00850 -0.00849 2.07420 A11 2.08623 -0.00031 0.00000 0.00474 0.00474 2.09098 A12 2.11773 0.00010 0.00000 -0.00162 -0.00162 2.11610 A13 2.07922 0.00021 0.00000 -0.00312 -0.00312 2.07610 A14 2.13317 -0.00086 0.00000 0.00099 0.00099 2.13416 A15 2.05552 0.00044 0.00000 -0.00247 -0.00247 2.05304 A16 2.09401 0.00044 0.00000 0.00125 0.00124 2.09525 A17 2.12053 0.00122 0.00000 0.00829 0.00828 2.12881 A18 2.04102 0.00088 0.00000 -0.00382 -0.00382 2.03720 A19 2.12054 -0.00210 0.00000 -0.00468 -0.00468 2.11586 A20 2.05522 0.00113 0.00000 0.03602 0.03516 2.09038 A21 1.96959 -0.00191 0.00000 0.00962 0.00726 1.97685 A22 1.86435 -0.00113 0.00000 -0.03811 -0.03816 1.82618 A23 1.99842 -0.00118 0.00000 0.01667 0.01561 2.01403 A24 1.87883 -0.00075 0.00000 0.01428 0.01487 1.89370 A25 1.64128 0.00465 0.00000 -0.06833 -0.06837 1.57291 A26 2.17697 0.00021 0.00000 -0.00352 -0.00430 2.17267 A27 2.04153 0.00001 0.00000 0.00366 0.00294 2.04446 A28 1.74709 0.00005 0.00000 0.00922 0.00917 1.75626 A29 2.03262 0.00000 0.00000 -0.01695 -0.01765 2.01497 A30 1.53977 -0.00017 0.00000 0.03581 0.03596 1.57574 A31 1.66093 -0.00073 0.00000 0.01561 0.01583 1.67676 A32 2.15836 0.00179 0.00000 0.00492 0.00491 2.16328 A33 2.10155 -0.00090 0.00000 -0.00940 -0.00940 2.09215 A34 2.02321 -0.00090 0.00000 0.00452 0.00452 2.02773 A35 2.12633 0.00036 0.00000 -0.00124 -0.00125 2.12508 A36 2.07438 0.00038 0.00000 -0.00392 -0.00393 2.07044 A37 2.08174 -0.00072 0.00000 0.00484 0.00483 2.08657 A38 2.10323 0.00033 0.00000 -0.00263 -0.00263 2.10059 A39 2.10304 0.00013 0.00000 0.00174 0.00174 2.10478 A40 2.07685 -0.00046 0.00000 0.00088 0.00088 2.07773 A41 2.08278 -0.00052 0.00000 0.00336 0.00336 2.08614 A42 2.09971 0.00027 0.00000 -0.00453 -0.00453 2.09518 A43 2.10063 0.00026 0.00000 0.00119 0.00119 2.10182 A44 2.09591 0.00019 0.00000 -0.00376 -0.00376 2.09215 A45 2.07927 -0.00013 0.00000 0.00200 0.00200 2.08127 A46 2.10800 -0.00006 0.00000 0.00175 0.00175 2.10975 A47 2.13453 0.00054 0.00000 -0.00010 -0.00010 2.13443 A48 2.06642 -0.00045 0.00000 0.00142 0.00142 2.06784 A49 2.08222 -0.00009 0.00000 -0.00133 -0.00133 2.08089 A50 2.08267 0.00288 0.00000 0.00033 0.00033 2.08300 A51 2.09467 -0.00239 0.00000 -0.00864 -0.00864 2.08603 A52 2.10585 -0.00049 0.00000 0.00831 0.00831 2.11416 A53 2.12416 -0.00023 0.00000 0.00214 0.00213 2.12629 A54 2.08918 0.00044 0.00000 -0.00873 -0.00873 2.08045 A55 2.06948 -0.00020 0.00000 0.00642 0.00641 2.07590 A56 2.09907 -0.00078 0.00000 0.00442 0.00443 2.10350 A57 2.07719 0.00049 0.00000 -0.00419 -0.00419 2.07299 A58 2.10688 0.00029 0.00000 -0.00024 -0.00024 2.10664 A59 1.87847 -0.00685 0.00000 -0.02586 -0.02586 1.85261 A60 1.82763 0.00216 0.00000 -0.01000 -0.01000 1.81763 A61 3.18333 -0.00200 0.00000 0.01051 0.01052 3.19385 A62 3.02794 0.00141 0.00000 -0.00126 -0.00126 3.02669 D1 -3.13723 -0.00000 0.00000 -0.00037 -0.00037 -3.13760 D2 -1.06384 -0.00010 0.00000 -0.00103 -0.00103 -1.06487 D3 1.07255 0.00013 0.00000 0.00051 0.00051 1.07306 D4 -0.00630 0.00001 0.00000 -0.00207 -0.00207 -0.00836 D5 3.13307 0.00016 0.00000 -0.00186 -0.00186 3.13121 D6 3.13597 0.00020 0.00000 0.00002 0.00002 3.13599 D7 -0.00483 0.00010 0.00000 -0.00028 -0.00028 -0.00512 D8 -0.00333 0.00004 0.00000 -0.00020 -0.00019 -0.00352 D9 3.13905 -0.00005 0.00000 -0.00050 -0.00050 3.13856 D10 -3.14086 -0.00004 0.00000 -0.00213 -0.00213 3.14020 D11 -0.00917 0.00011 0.00000 -0.00289 -0.00289 -0.01205 D12 -0.00137 0.00011 0.00000 -0.00190 -0.00190 -0.00327 D13 3.13032 0.00026 0.00000 -0.00266 -0.00267 3.12765 D14 0.00612 -0.00030 0.00000 0.00341 0.00342 0.00954 D15 3.11415 0.00024 0.00000 -0.00419 -0.00419 3.10996 D16 -3.13625 -0.00021 0.00000 0.00371 0.00372 -3.13253 D17 -0.02822 0.00033 0.00000 -0.00389 -0.00389 -0.03211 D18 3.08802 0.00023 0.00000 -0.00907 -0.00909 3.07893 D19 -0.00394 0.00039 0.00000 -0.00429 -0.00430 -0.00824 D20 -0.01929 -0.00033 0.00000 -0.00123 -0.00123 -0.02052 D21 -3.11125 -0.00017 0.00000 0.00355 0.00356 -3.10769 D22 0.39185 -0.00103 0.00000 -0.11955 -0.11918 0.27267 D23 -1.99768 0.00190 0.00000 -0.20101 -0.20110 -2.19878 D24 2.50598 -0.00216 0.00000 -0.10700 -0.10726 2.39872 D25 -2.80164 -0.00111 0.00000 -0.12450 -0.12414 -2.92578 D26 1.09202 0.00182 0.00000 -0.20596 -0.20606 0.88595 D27 -0.68751 -0.00223 0.00000 -0.11195 -0.11222 -0.79973 D28 -0.00093 -0.00023 0.00000 0.00213 0.00215 0.00122 D29 -3.11360 -0.00058 0.00000 0.00888 0.00887 -3.10473 D30 -3.09288 -0.00017 0.00000 0.00651 0.00650 -3.08638 D31 0.07763 -0.00052 0.00000 0.01326 0.01323 0.09086 D32 -3.04512 0.00172 0.00000 -0.00359 -0.00373 -3.04885 D33 0.37621 0.00077 0.00000 0.07073 0.07076 0.44697 D34 -1.38905 0.00159 0.00000 0.04653 0.04639 -1.34266 D35 -0.66755 -0.00154 0.00000 0.07646 0.07665 -0.59091 D36 2.75377 -0.00248 0.00000 0.15077 0.15114 2.90491 D37 0.98851 -0.00167 0.00000 0.12657 0.12677 1.11528 D38 1.13144 0.00304 0.00000 0.01071 0.01048 1.14191 D39 -1.73042 0.00209 0.00000 0.08502 0.08497 -1.64546 D40 2.78750 0.00291 0.00000 0.06082 0.06060 2.84810 D41 1.38542 -0.00008 0.00000 -0.00907 -0.00799 1.37743 D42 -2.67505 0.00012 0.00000 0.01974 0.01970 -2.65534 D43 -0.62767 0.00050 0.00000 0.01423 0.01319 -0.61448 D44 0.06111 0.00106 0.00000 -0.12444 -0.12465 -0.06354 D45 -3.09274 0.00072 0.00000 -0.12035 -0.12057 3.06987 D46 2.92425 0.00200 0.00000 -0.19545 -0.19508 2.72918 D47 -0.22960 0.00166 0.00000 -0.19136 -0.19100 -0.42060 D48 -1.70288 0.00110 0.00000 -0.16041 -0.16056 -1.86345 D49 1.42645 0.00076 0.00000 -0.15632 -0.15648 1.26996 D50 0.09204 -0.00009 0.00000 0.03520 0.03502 0.12706 D51 2.27375 0.00020 0.00000 0.04049 0.04052 2.31428 D52 -1.97858 0.00024 0.00000 0.02489 0.02504 -1.95354 D53 3.10245 -0.00018 0.00000 0.00925 0.00926 3.11171 D54 -0.08073 0.00018 0.00000 0.00036 0.00040 -0.08033 D55 -0.02739 0.00015 0.00000 0.00542 0.00541 -0.02198 D56 3.07262 0.00050 0.00000 -0.00347 -0.00345 3.06917 D57 -3.10656 0.00014 0.00000 -0.01092 -0.01090 -3.11746 D58 0.02866 0.00014 0.00000 -0.01287 -0.01286 0.01580 D59 0.02369 -0.00016 0.00000 -0.00712 -0.00712 0.01657 D60 -3.12428 -0.00015 0.00000 -0.00907 -0.00908 -3.13336 D61 0.01076 -0.00002 0.00000 -0.00088 -0.00087 0.00989 D62 3.14030 -0.00008 0.00000 -0.00242 -0.00242 3.13788 D63 -3.08908 -0.00041 0.00000 0.00825 0.00828 -3.08081 D64 0.04046 -0.00047 0.00000 0.00671 0.00673 0.04719 D65 0.01106 -0.00009 0.00000 -0.00242 -0.00241 0.00865 D66 3.14121 -0.00004 0.00000 -0.00020 -0.00020 3.14101 D67 -3.11867 -0.00003 0.00000 -0.00091 -0.00089 -3.11956 D68 0.01148 0.00001 0.00000 0.00131 0.00132 0.01280 D69 -0.01476 0.00008 0.00000 0.00077 0.00077 -0.01399 D70 3.12730 0.00012 0.00000 0.00465 0.00465 3.13195 D71 3.13828 0.00003 0.00000 -0.00141 -0.00141 3.13687 D72 -0.00284 0.00008 0.00000 0.00247 0.00247 -0.00037 D73 -3.13287 0.00002 0.00000 -0.00825 -0.00825 -3.14111 D74 0.01079 -0.00003 0.00000 -0.00894 -0.00893 0.00186 D75 -0.00283 0.00006 0.00000 -0.00600 -0.00600 -0.00884 D76 3.14083 0.00000 0.00000 -0.00668 -0.00669 3.13414 D77 -0.00330 0.00004 0.00000 0.00422 0.00421 0.00091 D78 -3.13846 0.00004 0.00000 0.00618 0.00618 -3.13228 D79 3.13781 0.00000 0.00000 0.00027 0.00027 3.13808 D80 0.00266 -0.00000 0.00000 0.00223 0.00223 0.00489 D81 0.00356 -0.00001 0.00000 0.00091 0.00090 0.00447 D82 -3.12796 -0.00016 0.00000 0.00170 0.00170 -3.12626 D83 3.11655 0.00034 0.00000 -0.00601 -0.00605 3.11051 D84 -0.01497 0.00019 0.00000 -0.00522 -0.00525 -0.02021 Item Value Threshold Converged? Maximum Force 0.047809 0.000450 NO RMS Force 0.005422 0.000300 NO Maximum Displacement 0.528243 0.001800 NO RMS Displacement 0.141895 0.001200 NO Predicted change in Energy=-8.740295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.940349 -1.213127 -0.163035 2 8 0 -6.341203 0.049562 0.105549 3 6 0 -5.005399 0.141594 0.072497 4 6 0 -4.132066 -0.908879 -0.197060 5 6 0 -2.754498 -0.680701 -0.208354 6 6 0 -2.204905 0.574780 0.054333 7 6 0 -0.722929 0.795262 0.118268 8 6 0 0.164931 -0.191374 -0.412224 9 6 0 1.572126 -0.138196 -0.309955 10 6 0 2.290838 0.953602 0.275794 11 6 0 3.656455 0.943088 0.382884 12 6 0 4.400628 -0.153767 -0.098547 13 6 0 3.728735 -1.239411 -0.702761 14 6 0 2.365392 -1.226582 -0.801351 15 1 0 1.859944 -2.069082 -1.259110 16 1 0 4.304007 -2.073330 -1.078116 17 7 0 5.789203 -0.157385 0.013053 18 8 0 6.437662 -1.138751 -0.419689 19 8 0 6.384997 0.846141 0.560105 20 1 0 4.179991 1.778764 0.825199 21 1 0 1.737224 1.825255 0.597542 22 1 0 -0.222113 -0.835986 -1.196359 23 1 0 -0.398173 1.265787 1.043349 24 6 0 -3.108809 1.616319 0.324472 25 6 0 -4.474917 1.411656 0.332134 26 1 0 -5.155921 2.231042 0.528813 27 1 0 -2.728195 2.612821 0.499431 28 1 0 -2.107789 -1.526887 -0.391926 29 1 0 -4.499024 -1.904924 -0.399853 30 1 0 -8.012735 -1.052216 -0.086312 31 1 0 -6.695071 -1.561914 -1.169394 32 1 0 -6.631015 -1.962552 0.569998 33 8 0 -0.455676 2.332734 -0.762004 34 1 0 -0.700761 3.061570 -0.127672 35 1 0 0.102590 -1.536271 1.011235 36 8 0 0.132663 -2.290825 1.653489 37 1 0 -0.536106 -2.070736 2.305198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423199 0.000000 3 C 2.373768 1.339378 0.000000 4 C 2.824921 2.427029 1.392432 0.000000 5 C 4.219820 3.673727 2.412799 1.396383 0.000000 6 C 5.066388 4.169825 2.833857 2.445075 1.395453 7 C 6.539806 5.667560 4.332312 3.824361 2.532276 8 C 7.182693 6.531150 5.203666 4.361799 2.967166 9 C 8.581334 7.926454 6.594573 5.757126 4.361687 10 C 9.492213 8.680922 7.344097 6.704187 5.325482 11 C 10.827721 10.041338 8.704392 8.026653 6.639772 12 C 11.390529 10.745693 9.412217 8.566607 7.175343 13 C 10.682760 10.184227 8.876559 7.883982 6.526018 14 C 9.327617 8.846231 7.547455 6.533227 5.182944 15 H 8.909500 8.579613 7.334384 6.195014 4.932014 16 H 11.314277 10.919168 9.638197 8.561514 7.246958 17 N 12.774470 12.132524 10.798905 9.951907 8.562576 18 O 13.380679 12.844740 11.524980 10.574570 9.205992 19 O 13.502902 12.759206 11.422578 10.689341 9.297965 20 H 11.558113 10.686607 9.360464 8.795381 7.429962 21 H 9.225537 8.285900 6.969459 6.523454 5.206232 22 H 6.807694 6.318420 5.044352 4.036291 2.722728 23 H 7.099327 6.138263 4.840753 4.495524 3.302702 24 C 4.787914 3.598753 2.415649 2.774108 2.384479 25 C 3.634973 2.321565 1.400671 2.404678 2.762231 26 H 3.940194 2.518511 2.143985 3.381460 3.845580 27 H 5.728786 4.447389 3.387462 3.854650 3.368819 28 H 4.848141 4.544719 3.375746 2.125465 1.080724 29 H 2.548477 2.732960 2.160501 1.080689 2.139805 30 H 1.087102 2.011155 3.239517 3.884895 5.272758 31 H 1.092965 2.085080 2.701707 2.817957 4.150692 32 H 1.093007 2.085260 2.705099 2.818395 4.156483 33 O 7.415045 6.372202 5.118347 4.933869 3.830392 34 H 7.563514 6.398529 5.205405 5.248155 4.269536 35 H 7.147470 6.697582 5.457840 4.448135 3.222166 36 O 7.381645 7.055811 5.900498 4.849970 3.794030 37 H 6.916791 6.559975 5.463876 4.532343 3.629244 6 7 8 9 10 6 C 0.000000 7 C 1.499651 0.000000 8 C 2.533928 1.429395 0.000000 9 C 3.860959 2.514358 1.411908 0.000000 10 C 4.517107 3.022032 2.510741 1.432366 0.000000 11 C 5.882103 4.389861 3.756319 2.448188 1.369849 12 C 6.647346 5.215218 4.247462 2.836434 2.411972 13 C 6.250805 4.962993 3.726056 2.453148 2.799005 14 C 4.986453 3.804113 2.462743 1.433641 2.432900 15 H 5.023756 4.095469 2.667596 2.170727 3.417341 16 H 7.117644 5.910181 4.595336 3.434820 3.879206 17 N 8.027673 6.582284 5.640429 4.229472 3.679930 18 O 8.823539 7.436657 6.343873 4.968560 4.696572 19 O 8.609057 7.121827 6.380523 4.988953 4.105426 20 H 6.542989 5.050312 4.640406 3.429908 2.133457 21 H 4.171229 2.709787 2.749277 2.169319 1.081567 22 H 2.736048 2.154074 1.086368 2.119414 3.418301 23 H 2.172539 1.087490 2.135204 2.772125 2.813784 24 C 1.405283 2.531616 3.811542 5.039045 5.440382 25 C 2.435259 3.808292 4.965074 6.275432 6.781476 26 H 3.417138 4.677759 5.921581 7.182161 7.559768 27 H 2.150711 2.733111 4.130957 5.168748 5.290908 28 H 2.150717 2.751456 2.636146 3.934076 5.093780 29 H 3.408548 4.671011 4.968791 6.323628 7.397966 30 H 6.033058 7.523051 8.229307 9.630940 10.503240 31 H 5.120992 6.548345 7.036428 8.432802 9.442613 32 H 5.127808 6.535677 7.091312 8.449503 9.390951 33 O 2.610864 1.791682 2.622713 3.228285 3.243820 34 H 2.911992 2.279721 3.378170 3.929089 3.681844 35 H 3.270586 2.629623 1.959303 2.420680 3.395404 36 O 4.029047 3.551461 2.945489 3.249766 4.133046 37 H 3.853575 3.609918 3.377548 3.875354 4.610500 11 12 13 14 15 11 C 0.000000 12 C 1.410198 0.000000 13 C 2.438678 1.412493 0.000000 14 C 2.788678 2.405629 1.366964 0.000000 15 H 3.872565 3.386800 2.119023 1.083894 0.000000 16 H 3.413593 2.157223 1.080393 2.133497 2.450759 17 N 2.428257 1.393057 2.434891 3.678168 4.551050 18 O 3.565570 2.285352 2.725536 4.091059 4.746119 19 O 2.736010 2.317619 3.605563 4.723026 5.681916 20 H 1.080781 2.153291 3.412869 3.869178 4.953067 21 H 2.123144 3.390396 3.879315 3.415436 4.316025 22 H 4.549989 4.800036 4.001948 2.646465 2.420624 23 H 4.120723 5.132986 5.133838 4.153566 4.639155 24 C 6.798930 7.726823 7.480803 6.270282 6.385798 25 C 8.145019 9.022822 8.683264 7.418551 7.401219 26 H 8.907193 9.869575 9.617585 8.384190 8.420812 27 H 6.600405 7.670182 7.614257 6.509814 6.787024 28 H 6.318830 6.658154 5.851861 4.501906 4.097424 29 H 8.673850 9.075304 8.260187 6.909526 6.418858 30 H 11.847843 12.445840 11.759132 10.404192 9.993961 31 H 10.762838 11.235841 10.439228 9.074133 8.570504 32 H 10.691575 11.198919 10.462661 9.130037 8.686389 33 O 4.489042 5.496048 5.502093 4.541883 4.998519 34 H 4.871751 6.030208 6.200774 5.314450 5.844736 35 H 4.378584 4.649307 4.021795 2.915758 2.920041 36 O 4.948711 5.084503 4.425960 3.484815 3.393508 37 H 5.509627 5.815848 5.284675 4.333812 4.294804 16 17 18 19 20 16 H 0.000000 17 N 2.658440 0.000000 18 O 2.420630 1.253333 0.000000 19 O 3.941776 1.288915 2.214174 0.000000 20 H 4.298443 2.645338 3.893419 2.408757 0.000000 21 H 4.959351 4.548738 5.649265 4.749932 2.453793 22 H 4.693693 6.169205 6.711742 7.040498 5.504737 23 H 6.144983 6.431994 7.392626 6.813298 4.611976 24 C 8.398250 9.078415 9.963899 9.527909 7.307785 25 C 9.550048 10.388255 11.231838 10.877017 8.676711 26 H 10.516657 11.214558 12.110587 11.623757 9.351559 27 H 8.596541 8.969764 9.946457 9.283055 6.965975 28 H 6.471521 8.025087 8.554306 8.869331 7.207281 29 H 8.830728 10.443754 10.963508 11.267289 9.507661 30 H 12.398729 13.831272 14.454501 14.536723 12.550214 31 H 11.011339 12.618556 13.160919 13.411863 11.550130 32 H 11.059080 12.563065 13.131962 13.315608 11.442920 33 O 6.493682 6.767563 7.725703 7.124095 4.931075 34 H 7.233134 7.245764 8.287644 7.455812 5.135688 35 H 4.722893 5.935929 6.506819 6.734095 5.258257 36 O 4.990900 6.264108 6.736346 7.080094 5.799008 37 H 5.905379 6.994595 7.545000 7.710719 6.265031 21 22 23 24 25 21 H 0.000000 22 H 3.760225 0.000000 23 H 2.252037 3.076482 0.000000 24 C 4.858216 4.081635 2.826164 0.000000 25 C 6.231549 5.047230 4.140886 1.381374 0.000000 26 H 6.905421 6.060144 4.881867 2.147162 1.083441 27 H 4.535400 4.588074 2.745788 1.080970 2.126458 28 H 5.196155 2.163384 3.575168 3.375650 3.842211 29 H 7.334837 4.479846 5.380819 3.854412 3.396481 30 H 10.188680 7.872278 8.039330 5.598063 4.331503 31 H 9.257353 6.513592 7.248658 5.019370 4.003222 32 H 9.185623 6.742640 7.035236 5.027378 4.011311 33 O 2.629584 3.206869 2.097852 2.955131 4.266125 34 H 2.828106 4.069661 2.165107 2.844623 4.144622 35 H 3.760722 2.338654 2.846634 4.552313 5.486804 36 O 4.542220 3.219325 3.647403 5.247781 6.056743 37 H 4.823159 3.726137 3.569828 4.912886 5.615538 26 27 28 29 30 26 H 0.000000 27 H 2.457738 0.000000 28 H 4.925535 4.279790 0.000000 29 H 4.289539 4.935035 2.420946 0.000000 30 H 4.395400 6.457705 5.931872 3.629268 0.000000 31 H 4.431637 5.995790 4.652831 2.352120 1.780197 32 H 4.445652 6.014235 4.644854 2.342929 1.780058 33 O 4.875332 2.614194 4.214631 5.868353 8.308044 34 H 4.579214 2.169129 4.806609 6.258350 8.389869 35 H 6.486703 5.048788 2.618153 4.827207 8.203501 36 O 7.048496 5.793281 3.128410 5.081108 8.420723 37 H 6.557707 5.477386 3.168665 4.800991 7.915598 31 32 33 34 35 31 H 0.000000 32 H 1.786085 0.000000 33 O 7.366431 7.639275 0.000000 34 H 7.641566 7.803618 0.996817 0.000000 35 H 7.138907 6.761497 4.292463 4.804438 0.000000 36 O 7.424145 6.857773 5.249576 5.702216 0.991336 37 H 7.089749 6.338023 5.367005 5.682124 1.538807 36 37 36 O 0.000000 37 H 0.959382 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.905796 -1.278532 -0.256301 2 8 0 -6.324329 -0.014479 0.042972 3 6 0 -4.989583 0.094705 0.021406 4 6 0 -4.101363 -0.939003 -0.263866 5 6 0 -2.726708 -0.693654 -0.260528 6 6 0 -2.194658 0.562705 0.032344 7 6 0 -0.716026 0.800064 0.111479 8 6 0 0.187718 -0.164154 -0.433222 9 6 0 1.593402 -0.095779 -0.319805 10 6 0 2.294372 0.992232 0.293827 11 6 0 3.659244 0.996319 0.410430 12 6 0 4.420354 -0.080890 -0.088559 13 6 0 3.766249 -1.161783 -0.720188 14 6 0 2.403562 -1.163706 -0.828230 15 1 0 1.911839 -2.002556 -1.307152 16 1 0 4.354461 -1.980452 -1.108823 17 7 0 5.808065 -0.069721 0.032862 18 8 0 6.471693 -1.033682 -0.415713 19 8 0 6.387499 0.929342 0.605077 20 1 0 4.169245 1.828895 0.873898 21 1 0 1.727714 1.850020 0.629813 22 1 0 -0.185836 -0.796843 -1.233446 23 1 0 -0.403550 1.254981 1.048518 24 6 0 -3.113337 1.587092 0.317792 25 6 0 -4.476803 1.365469 0.311397 26 1 0 -5.169325 2.172067 0.520340 27 1 0 -2.746411 2.584311 0.516320 28 1 0 -2.068233 -1.527743 -0.457173 29 1 0 -4.454449 -1.935010 -0.490115 30 1 0 -7.980611 -1.132518 -0.183888 31 1 0 -6.649256 -1.603002 -1.267972 32 1 0 -6.592182 -2.039349 0.463051 33 8 0 -0.461938 2.358908 -0.734434 34 1 0 -0.720468 3.071148 -0.086729 35 1 0 0.132376 -1.539387 0.961245 36 8 0 0.167445 -2.306866 1.587737 37 1 0 -0.508492 -2.108815 2.239120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9715459 0.0990383 0.0931590 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1544.0877859139 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.42D-06 NBF= 663 NBsUse= 658 1.00D-06 EigRej= 9.23D-07 NBFU= 658 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001687 0.000369 0.000627 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= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2884 1006. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 6.83D-14 for 1334 1195. Error on total polarization charges = 0.02381 SCF Done: E(RB3LYP) = -1012.41938913 A.U. after 16 cycles NFock= 16 Conv=0.53D-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 -0.002767329 -0.002386702 -0.000342891 2 8 -0.015418985 -0.001039732 0.000487206 3 6 0.015892311 0.003356688 -0.000136853 4 6 0.001013828 -0.000460680 -0.001222540 5 6 -0.000189039 -0.000156127 0.001914212 6 6 0.000277859 -0.004154937 0.001282839 7 6 0.000569522 0.037457019 -0.009236628 8 6 0.008082066 0.003140564 -0.009403732 9 6 -0.005950617 -0.000651270 -0.000144656 10 6 0.000953124 -0.000558677 0.003187232 11 6 -0.003923048 0.000673509 0.000734737 12 6 0.001231027 0.002731119 0.001577755 13 6 -0.002310263 -0.000489308 -0.000435070 14 6 0.002330600 0.000759269 -0.003065120 15 1 -0.000194105 -0.000089061 -0.000203002 16 1 -0.000032931 -0.000248227 0.000193702 17 7 0.010530465 0.016556331 0.009123329 18 8 0.002973241 0.002013848 0.001075626 19 8 -0.010881926 -0.021144839 -0.011271202 20 1 0.000150841 0.000049747 -0.000641647 21 1 0.000623287 -0.000473222 0.000680377 22 1 -0.000681913 -0.003931320 0.004189185 23 1 -0.001469827 -0.007601701 0.004258362 24 6 0.001718788 -0.000587280 -0.000566922 25 6 0.001767962 0.001554573 -0.000097035 26 1 0.000009846 -0.000019683 0.000242786 27 1 -0.000754015 0.000831530 0.001789822 28 1 0.000618090 -0.000264896 -0.000694756 29 1 -0.000129483 -0.000096151 0.000018960 30 1 -0.000202324 -0.000514423 -0.000108630 31 1 0.000185010 0.000199323 0.000070368 32 1 0.000123230 0.000226113 -0.000013010 33 8 -0.009914716 0.000876611 0.018152003 34 1 0.006459699 -0.021169094 -0.015571025 35 1 0.001239570 -0.006307891 0.003800407 36 8 0.001755511 0.001775349 -0.003723883 37 1 -0.003685355 0.000143628 0.004099691 ------------------------------------------------------------------- Cartesian Forces: Max 0.037457019 RMS 0.006617438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026967934 RMS 0.003748032 Search for a saddle point. Step number 11 out of a maximum of 194 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 --- -0.07007 -0.01051 -0.00786 0.00097 0.00139 Eigenvalues --- 0.00191 0.00510 0.00882 0.00972 0.01211 Eigenvalues --- 0.01416 0.01524 0.01639 0.01675 0.01721 Eigenvalues --- 0.01731 0.01892 0.02040 0.02093 0.02188 Eigenvalues --- 0.02244 0.02329 0.02467 0.02592 0.02612 Eigenvalues --- 0.02667 0.02685 0.02711 0.02863 0.03106 Eigenvalues --- 0.04074 0.04845 0.05247 0.05613 0.06305 Eigenvalues --- 0.07029 0.07375 0.07479 0.07979 0.08411 Eigenvalues --- 0.08488 0.09514 0.09925 0.10387 0.10695 Eigenvalues --- 0.10961 0.11139 0.11309 0.11683 0.11876 Eigenvalues --- 0.12210 0.12657 0.13087 0.13964 0.14834 Eigenvalues --- 0.15460 0.15635 0.16742 0.17084 0.17666 Eigenvalues --- 0.18836 0.19012 0.19271 0.19679 0.20280 Eigenvalues --- 0.20561 0.22775 0.23916 0.23989 0.25989 Eigenvalues --- 0.26430 0.27671 0.27893 0.28597 0.28962 Eigenvalues --- 0.29591 0.31443 0.32735 0.33034 0.33483 Eigenvalues --- 0.33762 0.33839 0.34373 0.34631 0.34746 Eigenvalues --- 0.34807 0.35071 0.35230 0.35625 0.36043 Eigenvalues --- 0.36410 0.38101 0.38299 0.38984 0.39900 Eigenvalues --- 0.40554 0.40735 0.42454 0.42831 0.42978 Eigenvalues --- 0.43626 0.44663 0.47897 0.48168 0.52311 Eigenvectors required to have negative eigenvalues: R16 R37 D36 D37 D47 1 -0.77700 0.20860 -0.17644 -0.15275 0.14446 A25 D46 D27 D24 D52 1 0.14425 0.14380 -0.14265 -0.13470 0.12864 RFO step: Lambda0=7.269530630D-03 Lambda=-1.60136423D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.13716690 RMS(Int)= 0.01363784 Iteration 2 RMS(Cart)= 0.01675372 RMS(Int)= 0.00089619 Iteration 3 RMS(Cart)= 0.00064514 RMS(Int)= 0.00062835 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00062835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68946 0.00338 0.00000 0.00600 0.00600 2.69546 R2 2.05432 0.00012 0.00000 0.00080 0.00080 2.05513 R3 2.06541 -0.00008 0.00000 0.00011 0.00011 2.06552 R4 2.06548 -0.00014 0.00000 0.00007 0.00007 2.06555 R5 2.53106 0.01828 0.00000 0.09797 0.09797 2.62903 R6 2.63131 0.00125 0.00000 -0.00224 -0.00224 2.62907 R7 2.64688 0.00181 0.00000 -0.00388 -0.00388 2.64300 R8 2.63878 -0.00042 0.00000 -0.00118 -0.00118 2.63760 R9 2.04221 0.00013 0.00000 0.00067 0.00067 2.04288 R10 2.63702 -0.00048 0.00000 0.00229 0.00229 2.63931 R11 2.04227 0.00069 0.00000 0.00111 0.00111 2.04338 R12 2.83393 -0.00172 0.00000 0.00608 0.00608 2.84001 R13 2.65560 -0.00012 0.00000 -0.00020 -0.00020 2.65540 R14 2.70116 0.00566 0.00000 0.02236 0.02236 2.72353 R15 2.05506 -0.00010 0.00000 0.00294 0.00294 2.05799 R16 3.38579 -0.01920 0.00000 -0.09343 -0.09343 3.29236 R17 2.66812 -0.00446 0.00000 0.00313 0.00313 2.67125 R18 2.05294 -0.00045 0.00000 0.00444 0.00444 2.05738 R19 3.70255 0.00607 0.00000 -0.15432 -0.15432 3.54822 R20 2.70678 0.00091 0.00000 -0.00137 -0.00136 2.70542 R21 2.70919 0.00102 0.00000 -0.00026 -0.00026 2.70893 R22 2.58864 -0.00130 0.00000 0.00158 0.00159 2.59023 R23 2.04387 -0.00050 0.00000 -0.00147 -0.00147 2.04240 R24 2.66489 0.00192 0.00000 -0.00323 -0.00323 2.66166 R25 2.04238 -0.00015 0.00000 0.00010 0.00010 2.04248 R26 2.66923 0.00161 0.00000 -0.00226 -0.00226 2.66696 R27 2.63250 0.00253 0.00000 0.04260 0.04260 2.67510 R28 2.58319 -0.00093 0.00000 0.00091 0.00091 2.58409 R29 2.04165 0.00011 0.00000 0.00039 0.00039 2.04203 R30 2.04826 0.00025 0.00000 0.00003 0.00003 2.04829 R31 2.36846 -0.00041 0.00000 0.00100 0.00100 2.36945 R32 2.43570 -0.02628 0.00000 -0.03005 -0.03005 2.40565 R33 2.61042 -0.00019 0.00000 0.00307 0.00307 2.61349 R34 2.04274 0.00079 0.00000 -0.00107 -0.00107 2.04167 R35 2.04741 0.00002 0.00000 0.00007 0.00007 2.04748 R36 1.88371 -0.02697 0.00000 -0.11114 -0.11114 1.77257 R37 1.87335 -0.00127 0.00000 -0.08778 -0.08778 1.78557 R38 1.81297 0.00538 0.00000 0.01420 0.01420 1.82717 A1 1.84486 0.00104 0.00000 0.00246 0.00246 1.84732 A2 1.94166 -0.00052 0.00000 0.00020 0.00020 1.94186 A3 1.94187 -0.00043 0.00000 0.00027 0.00027 1.94214 A4 1.91091 -0.00007 0.00000 -0.00079 -0.00079 1.91012 A5 1.91064 -0.00009 0.00000 -0.00085 -0.00085 1.90979 A6 1.91261 0.00010 0.00000 -0.00122 -0.00122 1.91139 A7 2.06709 0.00201 0.00000 -0.00565 -0.00565 2.06144 A8 2.18764 -0.00160 0.00000 -0.01245 -0.01245 2.17519 A9 2.02134 0.00214 0.00000 0.00833 0.00833 2.02967 A10 2.07420 -0.00054 0.00000 0.00412 0.00412 2.07832 A11 2.09098 0.00014 0.00000 -0.00138 -0.00138 2.08960 A12 2.11610 -0.00017 0.00000 -0.00022 -0.00021 2.11589 A13 2.07610 0.00002 0.00000 0.00160 0.00160 2.07770 A14 2.13416 -0.00023 0.00000 0.00059 0.00059 2.13475 A15 2.05304 0.00041 0.00000 -0.00111 -0.00112 2.05192 A16 2.09525 -0.00015 0.00000 0.00080 0.00079 2.09604 A17 2.12881 -0.00025 0.00000 -0.00644 -0.00646 2.12235 A18 2.03720 0.00103 0.00000 -0.00167 -0.00168 2.03552 A19 2.11586 -0.00078 0.00000 0.00858 0.00857 2.12444 A20 2.09038 -0.00119 0.00000 0.00341 0.00335 2.09373 A21 1.97685 -0.00037 0.00000 0.00340 0.00330 1.98016 A22 1.82618 0.00167 0.00000 -0.00095 -0.00099 1.82519 A23 2.01403 -0.00097 0.00000 -0.01569 -0.01562 1.99841 A24 1.89370 -0.00275 0.00000 -0.01661 -0.01660 1.87710 A25 1.57291 0.00562 0.00000 0.03426 0.03423 1.60714 A26 2.17267 -0.00088 0.00000 -0.02331 -0.02852 2.14416 A27 2.04446 0.00040 0.00000 -0.01833 -0.02229 2.02217 A28 1.75626 0.00019 0.00000 0.08385 0.08499 1.84125 A29 2.01497 0.00095 0.00000 -0.00892 -0.01298 2.00199 A30 1.57574 0.00006 0.00000 0.05846 0.05915 1.63489 A31 1.67676 -0.00168 0.00000 0.00228 0.00293 1.67969 A32 2.16328 -0.00027 0.00000 0.00559 0.00553 2.16881 A33 2.09215 0.00069 0.00000 -0.00145 -0.00151 2.09064 A34 2.02773 -0.00042 0.00000 -0.00427 -0.00431 2.02342 A35 2.12508 0.00025 0.00000 0.00268 0.00268 2.12776 A36 2.07044 0.00040 0.00000 0.00113 0.00110 2.07154 A37 2.08657 -0.00064 0.00000 -0.00432 -0.00434 2.08223 A38 2.10059 0.00074 0.00000 -0.00070 -0.00070 2.09989 A39 2.10478 -0.00016 0.00000 -0.00053 -0.00055 2.10424 A40 2.07773 -0.00058 0.00000 0.00114 0.00112 2.07885 A41 2.08614 -0.00143 0.00000 0.00071 0.00071 2.08685 A42 2.09518 0.00184 0.00000 0.00140 0.00140 2.09658 A43 2.10182 -0.00042 0.00000 -0.00209 -0.00209 2.09973 A44 2.09215 0.00065 0.00000 -0.00142 -0.00143 2.09072 A45 2.08127 -0.00024 0.00000 0.00170 0.00169 2.08296 A46 2.10975 -0.00041 0.00000 -0.00031 -0.00032 2.10943 A47 2.13443 0.00021 0.00000 0.00322 0.00322 2.13765 A48 2.06784 -0.00021 0.00000 -0.00159 -0.00160 2.06624 A49 2.08089 -0.00000 0.00000 -0.00166 -0.00167 2.07922 A50 2.08300 0.00471 0.00000 0.00078 0.00078 2.08378 A51 2.08603 -0.00060 0.00000 0.00005 0.00005 2.08608 A52 2.11416 -0.00411 0.00000 -0.00083 -0.00083 2.11332 A53 2.12629 -0.00042 0.00000 0.00137 0.00136 2.12765 A54 2.08045 0.00144 0.00000 0.00415 0.00413 2.08458 A55 2.07590 -0.00100 0.00000 -0.00582 -0.00583 2.07006 A56 2.10350 0.00002 0.00000 -0.00306 -0.00306 2.10044 A57 2.07299 0.00002 0.00000 0.00325 0.00325 2.07625 A58 2.10664 -0.00003 0.00000 -0.00019 -0.00019 2.10645 A59 1.85261 -0.00403 0.00000 -0.04902 -0.04902 1.80359 A60 1.81763 0.00209 0.00000 0.01881 0.01881 1.83644 A61 3.19385 -0.00194 0.00000 0.00924 0.00936 3.20321 A62 3.02669 0.00151 0.00000 0.03049 0.03063 3.05732 D1 -3.13760 0.00003 0.00000 -0.00019 -0.00019 -3.13779 D2 -1.06487 0.00029 0.00000 0.00045 0.00045 -1.06442 D3 1.07306 -0.00026 0.00000 -0.00079 -0.00079 1.07227 D4 -0.00836 -0.00007 0.00000 -0.00266 -0.00266 -0.01103 D5 3.13121 0.00014 0.00000 -0.00337 -0.00337 3.12783 D6 3.13599 0.00028 0.00000 0.00334 0.00335 3.13934 D7 -0.00512 0.00011 0.00000 0.00355 0.00355 -0.00156 D8 -0.00352 0.00007 0.00000 0.00407 0.00407 0.00055 D9 3.13856 -0.00011 0.00000 0.00428 0.00428 -3.14035 D10 3.14020 0.00006 0.00000 -0.00432 -0.00431 3.13589 D11 -0.01205 0.00021 0.00000 -0.00443 -0.00442 -0.01648 D12 -0.00327 0.00025 0.00000 -0.00500 -0.00500 -0.00827 D13 3.12765 0.00039 0.00000 -0.00511 -0.00511 3.12254 D14 0.00954 -0.00058 0.00000 0.00194 0.00194 0.01147 D15 3.10996 0.00028 0.00000 0.00991 0.00990 3.11986 D16 -3.13253 -0.00041 0.00000 0.00173 0.00174 -3.13079 D17 -0.03211 0.00045 0.00000 0.00971 0.00970 -0.02241 D18 3.07893 0.00069 0.00000 0.00334 0.00331 3.08224 D19 -0.00824 0.00072 0.00000 -0.00675 -0.00674 -0.01497 D20 -0.02052 -0.00021 0.00000 -0.00478 -0.00481 -0.02534 D21 -3.10769 -0.00017 0.00000 -0.01487 -0.01486 -3.12254 D22 0.27267 -0.00135 0.00000 0.09689 0.09689 0.36955 D23 -2.19878 0.00264 0.00000 0.11571 0.11573 -2.08305 D24 2.39872 -0.00439 0.00000 0.07629 0.07626 2.47498 D25 -2.92578 -0.00133 0.00000 0.10710 0.10710 -2.81868 D26 0.88595 0.00265 0.00000 0.12591 0.12594 1.01189 D27 -0.79973 -0.00437 0.00000 0.08649 0.08647 -0.71326 D28 0.00122 -0.00039 0.00000 0.00578 0.00577 0.00699 D29 -3.10473 -0.00095 0.00000 0.01599 0.01601 -3.08872 D30 -3.08638 -0.00037 0.00000 -0.00373 -0.00378 -3.09016 D31 0.09086 -0.00093 0.00000 0.00647 0.00646 0.09732 D32 -3.04885 0.00234 0.00000 0.01206 0.01280 -3.03604 D33 0.44697 0.00057 0.00000 0.18313 0.18241 0.62938 D34 -1.34266 0.00230 0.00000 0.13856 0.13851 -1.20415 D35 -0.59091 -0.00151 0.00000 -0.00002 0.00074 -0.59017 D36 2.90491 -0.00328 0.00000 0.17104 0.17035 3.07526 D37 1.11528 -0.00155 0.00000 0.12648 0.12644 1.24172 D38 1.14191 0.00326 0.00000 0.02506 0.02581 1.16772 D39 -1.64546 0.00149 0.00000 0.19613 0.19542 -1.45004 D40 2.84810 0.00322 0.00000 0.15156 0.15151 2.99961 D41 1.37743 0.00136 0.00000 -0.06950 -0.06948 1.30795 D42 -2.65534 -0.00068 0.00000 -0.07603 -0.07593 -2.73127 D43 -0.61448 -0.00007 0.00000 -0.08276 -0.08289 -0.69737 D44 -0.06354 0.00241 0.00000 -0.03041 -0.03088 -0.09442 D45 3.06987 0.00209 0.00000 -0.05015 -0.05065 3.01922 D46 2.72918 0.00405 0.00000 -0.20054 -0.20037 2.52881 D47 -0.42060 0.00374 0.00000 -0.22028 -0.22014 -0.64074 D48 -1.86345 0.00227 0.00000 -0.17051 -0.17017 -2.03362 D49 1.26996 0.00196 0.00000 -0.19026 -0.18994 1.08002 D50 0.12706 0.00035 0.00000 -0.30049 -0.30208 -0.17502 D51 2.31428 -0.00044 0.00000 -0.29747 -0.29541 2.01886 D52 -1.95354 0.00053 0.00000 -0.30144 -0.30191 -2.25545 D53 3.11171 -0.00021 0.00000 -0.00770 -0.00772 3.10399 D54 -0.08033 0.00006 0.00000 -0.01958 -0.01961 -0.09994 D55 -0.02198 0.00008 0.00000 0.01137 0.01135 -0.01063 D56 3.06917 0.00036 0.00000 -0.00052 -0.00054 3.06862 D57 -3.11746 0.00029 0.00000 0.00688 0.00682 -3.11064 D58 0.01580 0.00022 0.00000 0.00152 0.00147 0.01727 D59 0.01657 0.00000 0.00000 -0.01132 -0.01130 0.00527 D60 -3.13336 -0.00006 0.00000 -0.01669 -0.01665 3.13317 D61 0.00989 -0.00009 0.00000 -0.00443 -0.00444 0.00544 D62 3.13788 -0.00023 0.00000 -0.01271 -0.01271 3.12517 D63 -3.08081 -0.00040 0.00000 0.00741 0.00737 -3.07344 D64 0.04719 -0.00054 0.00000 -0.00088 -0.00090 0.04629 D65 0.00865 0.00000 0.00000 -0.00316 -0.00316 0.00549 D66 3.14101 0.00001 0.00000 -0.00132 -0.00131 3.13970 D67 -3.11956 0.00014 0.00000 0.00502 0.00500 -3.11456 D68 0.01280 0.00015 0.00000 0.00686 0.00685 0.01965 D69 -0.01399 0.00008 0.00000 0.00326 0.00327 -0.01072 D70 3.13195 0.00015 0.00000 0.01192 0.01193 -3.13930 D71 3.13687 0.00006 0.00000 0.00140 0.00140 3.13827 D72 -0.00037 0.00013 0.00000 0.01006 0.01006 0.00969 D73 -3.14111 0.00015 0.00000 -0.00612 -0.00612 3.13595 D74 0.00186 0.00012 0.00000 -0.00679 -0.00679 -0.00493 D75 -0.00884 0.00015 0.00000 -0.00425 -0.00424 -0.01308 D76 3.13414 0.00012 0.00000 -0.00492 -0.00492 3.12922 D77 0.00091 -0.00008 0.00000 0.00426 0.00426 0.00517 D78 -3.13228 -0.00001 0.00000 0.00966 0.00965 -3.12263 D79 3.13808 -0.00015 0.00000 -0.00454 -0.00453 3.13355 D80 0.00489 -0.00008 0.00000 0.00086 0.00086 0.00575 D81 0.00447 -0.00008 0.00000 -0.00003 -0.00005 0.00442 D82 -3.12626 -0.00023 0.00000 0.00006 0.00005 -3.12621 D83 3.11051 0.00052 0.00000 -0.01001 -0.01001 3.10050 D84 -0.02021 0.00038 0.00000 -0.00992 -0.00991 -0.03013 Item Value Threshold Converged? Maximum Force 0.026968 0.000450 NO RMS Force 0.003748 0.000300 NO Maximum Displacement 0.877809 0.001800 NO RMS Displacement 0.136012 0.001200 NO Predicted change in Energy=-8.220240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.971328 -1.209822 -0.053298 2 8 0 -6.386224 0.079585 0.118840 3 6 0 -4.998908 0.179252 0.088608 4 6 0 -4.132695 -0.895340 -0.086002 5 6 0 -2.754149 -0.677435 -0.102519 6 6 0 -2.196976 0.592320 0.064668 7 6 0 -0.709331 0.798564 0.119388 8 6 0 0.175723 -0.192122 -0.439505 9 6 0 1.581895 -0.122876 -0.312817 10 6 0 2.284926 0.976224 0.276532 11 6 0 3.648704 0.973975 0.413978 12 6 0 4.406620 -0.125273 -0.034412 13 6 0 3.753436 -1.223689 -0.633235 14 6 0 2.392029 -1.217124 -0.761409 15 1 0 1.899848 -2.073991 -1.206826 16 1 0 4.338222 -2.066059 -0.974012 17 7 0 5.815093 -0.122370 0.107455 18 8 0 6.475741 -1.110794 -0.290953 19 8 0 6.390127 0.882078 0.637531 20 1 0 4.158698 1.822095 0.848486 21 1 0 1.725380 1.853851 0.567712 22 1 0 -0.175917 -0.687437 -1.343007 23 1 0 -0.366171 1.233106 1.057167 24 6 0 -3.097306 1.657781 0.234135 25 6 0 -4.466508 1.463181 0.244191 26 1 0 -5.143301 2.301013 0.362144 27 1 0 -2.717456 2.665730 0.317951 28 1 0 -2.112570 -1.539899 -0.219838 29 1 0 -4.506430 -1.902041 -0.210627 30 1 0 -8.046791 -1.057387 0.000159 31 1 0 -6.712180 -1.636015 -1.025876 32 1 0 -6.661471 -1.895079 0.739895 33 8 0 -0.441262 2.288657 -0.742685 34 1 0 -0.731223 2.943989 -0.137446 35 1 0 0.027259 -1.688720 0.684631 36 8 0 0.014413 -2.487643 1.188972 37 1 0 -0.480186 -2.273202 1.991643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426376 0.000000 3 C 2.416631 1.391221 0.000000 4 C 2.856187 2.463906 1.391244 0.000000 5 C 4.250936 3.716726 2.410266 1.395760 0.000000 6 C 5.104515 4.220857 2.832317 2.445986 1.396664 7 C 6.578453 5.722241 4.334162 3.825038 2.531619 8 C 7.229469 6.591262 5.214751 4.379721 2.988853 9 C 8.625917 7.982371 6.599954 5.771022 4.376419 10 C 9.516608 8.718812 7.329714 6.694778 5.317005 11 C 10.852299 10.079029 8.690146 8.018384 6.632529 12 C 11.429537 10.795876 9.411260 8.574122 7.182349 13 C 10.740442 10.250701 8.893415 7.911912 6.552001 14 C 9.390098 8.917063 7.569567 6.567476 5.216181 15 H 8.987502 8.663388 7.372116 6.247964 4.982927 16 H 11.379226 10.991445 9.661913 8.597417 7.279389 17 N 12.833587 12.202994 10.818222 9.979649 8.589767 18 O 13.449534 12.923432 11.553175 10.612603 9.241979 19 O 13.541853 12.812033 11.423895 10.696378 9.305780 20 H 11.570791 10.712801 9.334778 8.775245 7.412119 21 H 9.241454 8.315505 6.946212 6.504032 5.188718 22 H 6.936415 6.425981 5.105087 4.156847 2.861152 23 H 7.129456 6.200977 4.848811 4.474799 3.270700 24 C 4.828438 3.649791 2.413155 2.773616 2.384183 25 C 3.675265 2.369676 1.398617 2.404804 2.763081 26 H 3.979980 2.557107 2.144188 3.382134 3.846441 27 H 5.766555 4.493067 3.382336 3.853220 3.369702 28 H 4.872804 4.582746 3.373658 2.124683 1.081311 29 H 2.565081 2.751184 2.159596 1.081043 2.140522 30 H 1.087526 2.016004 3.290394 3.918396 5.307256 31 H 1.093026 2.088038 2.733600 2.843537 4.175820 32 H 1.093043 2.088246 2.736995 2.841882 4.178455 33 O 7.440187 6.400376 5.090459 4.918918 3.815359 34 H 7.496676 6.344252 5.089991 5.129631 4.148272 35 H 7.053659 6.676809 5.395082 4.304479 3.062439 36 O 7.209483 6.978825 5.784161 4.621633 3.551019 37 H 6.888214 6.627540 5.482237 4.422210 3.478922 6 7 8 9 10 6 C 0.000000 7 C 1.502869 0.000000 8 C 2.549361 1.441229 0.000000 9 C 3.864436 2.507104 1.413565 0.000000 10 C 4.503300 3.003637 2.515249 1.431644 0.000000 11 C 5.868530 4.371501 3.761623 2.450104 1.370688 12 C 6.643210 5.200970 4.250771 2.838412 2.410720 13 C 6.260380 4.957040 3.728497 2.455616 2.797109 14 C 5.001545 3.802267 2.462978 1.433503 2.428903 15 H 5.050731 4.101004 2.665112 2.169608 3.413569 16 H 7.131244 5.905876 4.596056 3.436637 3.877547 17 N 8.043995 6.589110 5.666261 4.254008 3.701024 18 O 8.845512 7.445756 6.368379 4.992613 4.715996 19 O 8.611066 7.118831 6.397869 5.003217 4.122118 20 H 6.520836 5.027614 4.645436 3.430954 2.133928 21 H 4.150829 2.691179 2.757159 2.168724 1.080789 22 H 2.775609 2.152052 1.088717 2.114220 3.383257 23 H 2.178877 1.089043 2.136574 2.740530 2.775553 24 C 1.405177 2.540442 3.819510 5.036350 5.425379 25 C 2.437499 3.817547 4.975719 6.277660 6.769049 26 H 3.418912 4.687896 5.928776 7.180465 7.545922 27 H 2.152691 2.749236 4.136610 5.163197 5.280148 28 H 2.152772 2.748192 2.664778 3.957989 5.090700 29 H 3.410455 4.671203 4.989866 6.343783 7.392175 30 H 6.078325 7.569484 8.279597 9.678991 10.533581 31 H 5.151877 6.578221 7.062002 8.461072 9.458751 32 H 5.155076 6.562676 7.144108 8.497176 9.407290 33 O 2.571364 1.742243 2.574267 3.177018 3.192707 34 H 2.778422 2.160854 3.278564 3.845378 3.625000 35 H 3.245722 2.654928 1.877639 2.421500 3.516466 36 O 3.954803 3.530860 2.819109 3.210062 4.241008 37 H 3.856399 3.604663 3.266740 3.766513 4.598502 11 12 13 14 15 11 C 0.000000 12 C 1.408488 0.000000 13 C 2.436668 1.411295 0.000000 14 C 2.785979 2.404005 1.367444 0.000000 15 H 3.869832 3.384665 2.118445 1.083909 0.000000 16 H 3.412295 2.157353 1.080597 2.133906 2.449475 17 N 2.447278 1.415602 2.451928 3.697402 4.567855 18 O 3.582643 2.306149 2.746060 4.112097 4.765015 19 O 2.752058 2.323911 3.605723 4.727417 5.683538 20 H 1.080832 2.152491 3.411236 3.866488 4.950373 21 H 2.120611 3.386523 3.876408 3.412018 4.313626 22 H 4.524932 4.798760 4.028792 2.685735 2.499976 23 H 4.074317 5.080972 5.085712 4.113212 4.604064 24 C 6.782963 7.717533 7.482505 6.276065 6.401098 25 C 8.131716 9.018492 8.692332 7.432011 7.426138 26 H 8.891741 9.861294 9.621135 8.391713 8.438500 27 H 6.587810 7.659394 7.609519 6.507565 6.790390 28 H 6.317718 6.673484 5.889050 4.548504 4.166401 29 H 8.669937 9.090127 8.298443 6.954222 6.485552 30 H 11.877806 12.488294 11.818384 10.467782 10.071044 31 H 10.781147 11.264682 10.481093 9.117677 8.625057 32 H 10.706886 11.235409 10.526469 9.202141 8.781682 33 O 4.449053 5.461746 5.472115 4.507592 4.972818 34 H 4.834127 5.985684 6.142273 5.240123 5.765955 35 H 4.503116 4.705337 3.979626 2.811685 2.689356 36 O 5.078531 5.135070 4.347219 3.327351 3.076658 37 H 5.484607 5.709586 5.090680 4.116335 3.991798 16 17 18 19 20 16 H 0.000000 17 N 2.669952 0.000000 18 O 2.438871 1.253861 0.000000 19 O 3.936864 1.273013 2.200216 0.000000 20 H 4.297844 2.659645 3.907537 2.430516 0.000000 21 H 4.956768 4.565418 5.665011 4.765405 2.449669 22 H 4.734364 6.189939 6.747637 7.035541 5.467109 23 H 6.094382 6.399007 7.356837 6.778412 4.567810 24 C 8.403195 9.089326 9.979176 9.527635 7.283819 25 C 9.563619 10.404037 11.253645 10.879288 8.653794 26 H 10.524063 11.226043 12.127205 11.623647 9.327008 27 H 8.593112 8.978986 9.957297 9.286097 6.947998 28 H 6.516006 8.060046 8.599318 8.882393 7.195354 29 H 8.879050 10.478656 11.010931 11.278548 9.490803 30 H 12.464147 13.893797 14.525547 14.580547 12.569210 31 H 11.058888 12.669180 13.218821 13.445377 11.560611 32 H 11.133731 12.617731 13.200913 13.344186 11.441383 33 O 6.469971 6.758532 7.720444 7.109946 4.889696 34 H 7.176328 7.233034 8.270741 7.454239 5.112928 35 H 4.634424 6.023754 6.547418 6.862748 5.424155 36 O 4.852994 6.357050 6.770129 7.232485 5.988728 37 H 5.661719 6.914245 7.412581 7.680534 6.292655 21 22 23 24 25 21 H 0.000000 22 H 3.704581 0.000000 23 H 2.235950 3.079857 0.000000 24 C 4.838183 4.064719 2.883892 0.000000 25 C 6.212629 5.055049 4.186481 1.382998 0.000000 26 H 6.886290 6.042622 4.944133 2.148541 1.083478 27 H 4.523308 4.523486 2.850857 1.080403 2.123852 28 H 5.183399 2.395584 3.517131 3.376531 3.843805 29 H 7.317649 4.637983 5.345858 3.854319 3.396052 30 H 10.212382 7.993223 8.084278 5.650158 4.385344 31 H 9.268824 6.612345 7.269302 5.050152 4.032509 32 H 9.188220 6.918041 7.036833 5.057854 4.042462 33 O 2.569150 3.047611 2.087892 2.899441 4.225866 34 H 2.778587 3.866393 2.118367 2.718594 4.036185 35 H 3.930278 2.270498 2.971639 4.600535 5.506578 36 O 4.707647 3.112537 3.742485 5.270584 6.048163 37 H 4.891285 3.705013 3.630489 5.038927 5.736280 26 27 28 29 30 26 H 0.000000 27 H 2.453507 0.000000 28 H 4.927133 4.282805 0.000000 29 H 4.289444 4.933999 2.421115 0.000000 30 H 4.454227 6.508795 5.957869 3.645823 0.000000 31 H 4.459615 6.022350 4.670691 2.366587 1.780096 32 H 4.478250 6.044359 4.662590 2.355365 1.779901 33 O 4.830111 2.539329 4.210046 5.862647 8.342176 34 H 4.486585 2.056681 4.692564 6.143415 8.339513 35 H 6.538857 5.160343 2.327891 4.626157 8.127568 36 O 7.086387 5.897375 2.721584 4.768630 8.272963 37 H 6.732262 5.674475 2.844830 4.604172 7.918190 31 32 33 34 35 31 H 0.000000 32 H 1.785395 0.000000 33 O 7.403220 7.641512 0.000000 34 H 7.585354 7.704165 0.938004 0.000000 35 H 6.953319 6.692141 4.251619 4.765825 0.000000 36 O 7.132873 6.717160 5.172231 5.640743 0.944883 37 H 6.953358 6.318080 5.318705 5.640489 1.519013 36 37 36 O 0.000000 37 H 0.966899 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.938669 -1.272784 -0.117864 2 8 0 -6.368318 0.020596 0.072974 3 6 0 -4.982076 0.135749 0.049134 4 6 0 -4.103548 -0.927006 -0.136072 5 6 0 -2.727418 -0.693903 -0.144713 6 6 0 -2.184763 0.579586 0.040820 7 6 0 -0.699667 0.801300 0.103662 8 6 0 0.198145 -0.172404 -0.464646 9 6 0 1.603019 -0.089483 -0.331902 10 6 0 2.291892 1.009525 0.274100 11 6 0 3.655117 1.020360 0.416527 12 6 0 4.426597 -0.064699 -0.043151 13 6 0 3.787593 -1.162358 -0.658433 14 6 0 2.426657 -1.168972 -0.791525 15 1 0 1.945460 -2.025340 -1.249721 16 1 0 4.382761 -1.993848 -1.007846 17 7 0 5.834442 -0.048282 0.103927 18 8 0 6.507270 -1.024237 -0.304707 19 8 0 6.396573 0.955457 0.648975 20 1 0 4.154261 1.868316 0.863767 21 1 0 1.721751 1.877180 0.574466 22 1 0 -0.144853 -0.659839 -1.375724 23 1 0 -0.364605 1.227437 1.048202 24 6 0 -3.097290 1.632906 0.220641 25 6 0 -4.464307 1.423290 0.223154 26 1 0 -5.150639 2.252111 0.349366 27 1 0 -2.728787 2.643769 0.318795 28 1 0 -2.076031 -1.547745 -0.270736 29 1 0 -4.465804 -1.936028 -0.274992 30 1 0 -8.015917 -1.132773 -0.066414 31 1 0 -6.671431 -1.683562 -1.094875 32 1 0 -6.624146 -1.964787 0.667599 33 8 0 -0.444862 2.305207 -0.738208 34 1 0 -0.744116 2.949490 -0.125674 35 1 0 0.062080 -1.684888 0.639620 36 8 0 0.056188 -2.490336 1.133608 37 1 0 -0.443567 -2.291654 1.937140 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9912200 0.0990077 0.0923924 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1545.3631960094 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.73D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999983 -0.005692 0.000568 0.000871 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= 25195212. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 1133 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 5.17D-15 for 2686 2674. Error on total polarization charges = 0.02363 SCF Done: E(RB3LYP) = -1012.41475674 A.U. after 14 cycles NFock= 14 Conv=0.94D-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 0.001114013 -0.000467427 -0.000034666 2 8 0.016515614 0.003374914 -0.000080422 3 6 -0.013298181 -0.002161989 0.000146781 4 6 -0.001725922 0.000322406 -0.000821483 5 6 0.000908074 -0.000175831 0.001525910 6 6 -0.002003638 -0.005890974 0.001054645 7 6 0.005994343 0.039305011 -0.016859750 8 6 0.004719556 0.011587871 -0.011272143 9 6 -0.003116306 -0.001993325 0.001336221 10 6 0.000409416 -0.001081683 0.003982383 11 6 -0.001361255 0.000188311 0.000352173 12 6 0.011191718 0.001410001 0.002092174 13 6 -0.000958488 -0.000213965 -0.000095671 14 6 0.002018472 0.001523793 -0.005170663 15 1 -0.000059844 0.000032885 -0.000363696 16 1 0.000075059 -0.000199192 0.000152049 17 7 -0.002634403 0.009719296 0.004374215 18 8 0.000032028 0.001973150 0.000690110 19 8 -0.007475141 -0.012970395 -0.006643917 20 1 0.000252483 0.000210173 -0.000452815 21 1 0.000210995 -0.000310614 0.000989237 22 1 -0.002447039 -0.008786370 0.006361636 23 1 -0.002475455 -0.008829477 0.004744982 24 6 0.002110305 -0.001175462 -0.000930149 25 6 -0.002451475 -0.000260693 -0.000159557 26 1 0.000185362 0.000072026 0.000196468 27 1 -0.000999459 0.001072313 0.002107245 28 1 0.000878393 0.000419961 -0.000397033 29 1 -0.000100136 0.000034187 -0.000099945 30 1 -0.000027830 0.000048375 0.000008416 31 1 -0.000010740 -0.000035328 -0.000054433 32 1 -0.000054527 -0.000050112 0.000044344 33 8 0.003806254 -0.040019678 -0.012313153 34 1 -0.008208155 0.022401841 0.018415131 35 1 0.001458242 0.032398608 -0.020158908 36 8 -0.003824062 -0.040098551 0.029716724 37 1 0.001351728 -0.001374053 -0.002382438 ------------------------------------------------------------------- Cartesian Forces: Max 0.040098551 RMS 0.009566208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049691123 RMS 0.005201558 Search for a saddle point. Step number 12 out of a maximum of 194 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 --- -0.06141 -0.01268 -0.00362 0.00108 0.00139 Eigenvalues --- 0.00510 0.00711 0.00882 0.01044 0.01212 Eigenvalues --- 0.01416 0.01524 0.01627 0.01674 0.01721 Eigenvalues --- 0.01731 0.01891 0.02038 0.02092 0.02188 Eigenvalues --- 0.02248 0.02328 0.02466 0.02593 0.02616 Eigenvalues --- 0.02667 0.02691 0.02714 0.02863 0.03156 Eigenvalues --- 0.04088 0.04857 0.05261 0.05783 0.06333 Eigenvalues --- 0.07031 0.07375 0.07498 0.08070 0.08411 Eigenvalues --- 0.08488 0.09525 0.09948 0.10387 0.10696 Eigenvalues --- 0.10969 0.11139 0.11311 0.11694 0.11887 Eigenvalues --- 0.12262 0.12665 0.13124 0.14060 0.14849 Eigenvalues --- 0.15464 0.15657 0.16744 0.17120 0.17671 Eigenvalues --- 0.18837 0.19014 0.19274 0.19682 0.20281 Eigenvalues --- 0.20570 0.22776 0.23933 0.24014 0.26047 Eigenvalues --- 0.26971 0.27853 0.28505 0.28626 0.28969 Eigenvalues --- 0.29604 0.31722 0.32742 0.33040 0.33483 Eigenvalues --- 0.33766 0.33839 0.34396 0.34631 0.34747 Eigenvalues --- 0.34809 0.35072 0.35230 0.35627 0.36043 Eigenvalues --- 0.36433 0.38109 0.38364 0.38989 0.40235 Eigenvalues --- 0.40596 0.41882 0.42503 0.42968 0.43356 Eigenvalues --- 0.43632 0.45022 0.47905 0.48225 0.52297 Eigenvectors required to have negative eigenvalues: R16 R37 A25 A59 R14 1 -0.86565 0.17445 0.16339 -0.14746 0.13636 D27 D24 D23 D35 D37 1 -0.10363 -0.09985 0.09812 -0.09789 -0.09742 RFO step: Lambda0=1.393079551D-02 Lambda=-1.71292678D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.09297597 RMS(Int)= 0.00554318 Iteration 2 RMS(Cart)= 0.00671778 RMS(Int)= 0.00010560 Iteration 3 RMS(Cart)= 0.00008604 RMS(Int)= 0.00005735 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69546 0.00003 0.00000 -0.00258 -0.00258 2.69288 R2 2.05513 0.00004 0.00000 -0.00051 -0.00051 2.05462 R3 2.06552 0.00006 0.00000 -0.00008 -0.00008 2.06544 R4 2.06555 0.00005 0.00000 -0.00004 -0.00004 2.06552 R5 2.62903 -0.01769 0.00000 -0.06922 -0.06922 2.55981 R6 2.62907 -0.00112 0.00000 0.00231 0.00231 2.63138 R7 2.64300 -0.00163 0.00000 0.00198 0.00198 2.64498 R8 2.63760 -0.00001 0.00000 0.00080 0.00080 2.63840 R9 2.04288 0.00001 0.00000 -0.00019 -0.00019 2.04268 R10 2.63931 -0.00124 0.00000 -0.00142 -0.00142 2.63789 R11 2.04338 0.00023 0.00000 0.00087 0.00087 2.04425 R12 2.84001 -0.00046 0.00000 -0.00193 -0.00193 2.83809 R13 2.65540 -0.00034 0.00000 -0.00070 -0.00070 2.65470 R14 2.72353 0.00406 0.00000 -0.03689 -0.03689 2.68664 R15 2.05799 -0.00022 0.00000 -0.00306 -0.00306 2.05493 R16 3.29236 -0.01877 0.00000 0.23129 0.23129 3.52366 R17 2.67125 -0.00138 0.00000 0.00298 0.00298 2.67423 R18 2.05738 -0.00049 0.00000 -0.00115 -0.00115 2.05623 R19 3.54822 0.01161 0.00000 -0.01552 -0.01552 3.53270 R20 2.70542 0.00120 0.00000 -0.00182 -0.00182 2.70359 R21 2.70893 0.00127 0.00000 -0.00374 -0.00374 2.70519 R22 2.59023 -0.00040 0.00000 -0.00096 -0.00096 2.58926 R23 2.04240 -0.00010 0.00000 -0.00071 -0.00071 2.04169 R24 2.66166 0.00054 0.00000 0.00100 0.00100 2.66266 R25 2.04248 0.00010 0.00000 -0.00015 -0.00015 2.04233 R26 2.66696 0.00065 0.00000 -0.00105 -0.00105 2.66591 R27 2.67510 -0.01019 0.00000 -0.02525 -0.02525 2.64985 R28 2.58409 -0.00043 0.00000 0.00149 0.00149 2.58558 R29 2.04203 0.00015 0.00000 -0.00019 -0.00019 2.04184 R30 2.04829 0.00015 0.00000 0.00012 0.00012 2.04841 R31 2.36945 -0.00176 0.00000 -0.00285 -0.00285 2.36660 R32 2.40565 -0.01638 0.00000 0.00480 0.00480 2.41044 R33 2.61349 -0.00028 0.00000 -0.00087 -0.00087 2.61262 R34 2.04167 0.00081 0.00000 0.00122 0.00122 2.04288 R35 2.04748 -0.00004 0.00000 0.00006 0.00006 2.04754 R36 1.77257 0.03007 0.00000 0.02229 0.02229 1.79486 R37 1.78557 0.04969 0.00000 0.05660 0.05660 1.84217 R38 1.82717 -0.00298 0.00000 -0.00790 -0.00790 1.81927 A1 1.84732 -0.00011 0.00000 -0.00119 -0.00119 1.84613 A2 1.94186 0.00004 0.00000 -0.00030 -0.00030 1.94155 A3 1.94214 0.00009 0.00000 -0.00042 -0.00042 1.94171 A4 1.91012 -0.00000 0.00000 0.00052 0.00051 1.91064 A5 1.90979 -0.00003 0.00000 0.00051 0.00051 1.91031 A6 1.91139 0.00001 0.00000 0.00086 0.00086 1.91225 A7 2.06144 -0.00283 0.00000 0.00431 0.00431 2.06575 A8 2.17519 -0.00025 0.00000 0.00852 0.00852 2.18371 A9 2.02967 -0.00175 0.00000 -0.00514 -0.00514 2.02453 A10 2.07832 0.00200 0.00000 -0.00338 -0.00338 2.07494 A11 2.08960 -0.00097 0.00000 0.00218 0.00218 2.09177 A12 2.11589 0.00039 0.00000 -0.00073 -0.00073 2.11516 A13 2.07770 0.00059 0.00000 -0.00145 -0.00145 2.07625 A14 2.13475 -0.00075 0.00000 -0.00252 -0.00252 2.13222 A15 2.05192 0.00134 0.00000 0.00501 0.00501 2.05693 A16 2.09604 -0.00056 0.00000 -0.00236 -0.00236 2.09368 A17 2.12235 -0.00169 0.00000 -0.00193 -0.00193 2.12042 A18 2.03552 0.00144 0.00000 0.00349 0.00349 2.03901 A19 2.12444 0.00024 0.00000 -0.00160 -0.00161 2.12283 A20 2.09373 -0.00472 0.00000 0.00155 0.00138 2.09511 A21 1.98016 0.00072 0.00000 0.00907 0.00887 1.98903 A22 1.82519 0.00204 0.00000 0.00779 0.00779 1.83298 A23 1.99841 -0.00028 0.00000 0.01347 0.01315 2.01155 A24 1.87710 0.00099 0.00000 -0.02143 -0.02137 1.85573 A25 1.60714 0.00426 0.00000 -0.02216 -0.02206 1.58508 A26 2.14416 -0.00047 0.00000 0.00271 0.00249 2.14665 A27 2.02217 0.00017 0.00000 0.00952 0.00917 2.03134 A28 1.84125 0.00057 0.00000 -0.00221 -0.00221 1.83904 A29 2.00199 0.00158 0.00000 0.00649 0.00627 2.00827 A30 1.63489 -0.00041 0.00000 0.01110 0.01113 1.64601 A31 1.67969 -0.00275 0.00000 -0.04885 -0.04880 1.63089 A32 2.16881 -0.00057 0.00000 -0.01016 -0.01015 2.15865 A33 2.09064 0.00100 0.00000 0.00689 0.00689 2.09754 A34 2.02342 -0.00042 0.00000 0.00326 0.00326 2.02668 A35 2.12776 0.00012 0.00000 -0.00130 -0.00130 2.12646 A36 2.07154 0.00029 0.00000 0.00578 0.00578 2.07732 A37 2.08223 -0.00038 0.00000 -0.00443 -0.00443 2.07780 A38 2.09989 0.00023 0.00000 -0.00004 -0.00005 2.09984 A39 2.10424 0.00007 0.00000 0.00077 0.00077 2.10501 A40 2.07885 -0.00030 0.00000 -0.00079 -0.00079 2.07806 A41 2.08685 -0.00024 0.00000 -0.00045 -0.00045 2.08640 A42 2.09658 0.00058 0.00000 0.00020 0.00020 2.09678 A43 2.09973 -0.00034 0.00000 0.00024 0.00024 2.09997 A44 2.09072 0.00031 0.00000 0.00073 0.00073 2.09145 A45 2.08296 -0.00017 0.00000 -0.00048 -0.00048 2.08248 A46 2.10943 -0.00014 0.00000 -0.00026 -0.00026 2.10917 A47 2.13765 0.00001 0.00000 -0.00224 -0.00224 2.13540 A48 2.06624 -0.00003 0.00000 0.00202 0.00202 2.06826 A49 2.07922 0.00002 0.00000 0.00022 0.00022 2.07944 A50 2.08378 0.00181 0.00000 -0.00069 -0.00069 2.08309 A51 2.08608 -0.00098 0.00000 -0.00115 -0.00115 2.08493 A52 2.11332 -0.00082 0.00000 0.00184 0.00184 2.11517 A53 2.12765 -0.00082 0.00000 -0.00239 -0.00240 2.12525 A54 2.08458 0.00193 0.00000 -0.00010 -0.00010 2.08448 A55 2.07006 -0.00108 0.00000 0.00277 0.00276 2.07283 A56 2.10044 -0.00088 0.00000 0.00269 0.00269 2.10313 A57 2.07625 0.00065 0.00000 -0.00221 -0.00221 2.07404 A58 2.10645 0.00023 0.00000 -0.00046 -0.00046 2.10599 A59 1.80359 0.00336 0.00000 0.13185 0.13185 1.93544 A60 1.83644 0.00124 0.00000 -0.03756 -0.03756 1.79888 A61 3.20321 -0.00254 0.00000 -0.00096 -0.00097 3.20224 A62 3.05732 0.00075 0.00000 -0.00963 -0.00964 3.04768 D1 -3.13779 0.00002 0.00000 0.00033 0.00033 -3.13746 D2 -1.06442 -0.00003 0.00000 0.00007 0.00007 -1.06435 D3 1.07227 0.00007 0.00000 0.00066 0.00066 1.07293 D4 -0.01103 -0.00000 0.00000 0.00133 0.00133 -0.00970 D5 3.12783 0.00016 0.00000 0.00244 0.00244 3.13027 D6 3.13934 0.00025 0.00000 0.00117 0.00117 3.14051 D7 -0.00156 0.00010 0.00000 0.00029 0.00029 -0.00127 D8 0.00055 0.00008 0.00000 0.00003 0.00004 0.00059 D9 -3.14035 -0.00006 0.00000 -0.00085 -0.00084 -3.14119 D10 3.13589 0.00011 0.00000 0.00027 0.00028 3.13617 D11 -0.01648 0.00026 0.00000 0.00193 0.00193 -0.01455 D12 -0.00827 0.00026 0.00000 0.00134 0.00133 -0.00694 D13 3.12254 0.00041 0.00000 0.00299 0.00299 3.12553 D14 0.01147 -0.00060 0.00000 -0.00380 -0.00379 0.00768 D15 3.11986 0.00016 0.00000 0.00078 0.00079 3.12065 D16 -3.13079 -0.00046 0.00000 -0.00293 -0.00293 -3.13372 D17 -0.02241 0.00030 0.00000 0.00164 0.00165 -0.02075 D18 3.08224 0.00061 0.00000 0.00466 0.00465 3.08689 D19 -0.01497 0.00071 0.00000 0.00581 0.00581 -0.00916 D20 -0.02534 -0.00021 0.00000 -0.00017 -0.00016 -0.02550 D21 -3.12254 -0.00010 0.00000 0.00099 0.00100 -3.12155 D22 0.36955 -0.00317 0.00000 0.07746 0.07747 0.44702 D23 -2.08305 0.00284 0.00000 0.03805 0.03806 -2.04499 D24 2.47498 -0.00322 0.00000 0.05656 0.05654 2.53152 D25 -2.81868 -0.00326 0.00000 0.07637 0.07638 -2.74230 D26 1.01189 0.00276 0.00000 0.03696 0.03697 1.04887 D27 -0.71326 -0.00331 0.00000 0.05547 0.05545 -0.65780 D28 0.00699 -0.00036 0.00000 -0.00435 -0.00435 0.00264 D29 -3.08872 -0.00115 0.00000 -0.01174 -0.01174 -3.10045 D30 -3.09016 -0.00020 0.00000 -0.00318 -0.00318 -3.09334 D31 0.09732 -0.00099 0.00000 -0.01057 -0.01057 0.08675 D32 -3.03604 0.00327 0.00000 0.00679 0.00679 -3.02925 D33 0.62938 0.00009 0.00000 -0.03474 -0.03483 0.59455 D34 -1.20415 0.00295 0.00000 0.02055 0.02053 -1.18363 D35 -0.59017 -0.00246 0.00000 0.04490 0.04503 -0.54513 D36 3.07526 -0.00564 0.00000 0.00338 0.00341 3.07867 D37 1.24172 -0.00278 0.00000 0.05866 0.05877 1.30049 D38 1.16772 0.00293 0.00000 0.01319 0.01318 1.18091 D39 -1.45004 -0.00024 0.00000 -0.02833 -0.02844 -1.47848 D40 2.99961 0.00262 0.00000 0.02696 0.02692 3.02653 D41 1.30795 0.00248 0.00000 -0.03981 -0.03985 1.26811 D42 -2.73127 -0.00137 0.00000 -0.04571 -0.04590 -2.77717 D43 -0.69737 0.00011 0.00000 -0.04383 -0.04361 -0.74098 D44 -0.09442 0.00342 0.00000 0.07359 0.07360 -0.02082 D45 3.01922 0.00349 0.00000 0.07348 0.07349 3.09271 D46 2.52881 0.00619 0.00000 0.11553 0.11553 2.64434 D47 -0.64074 0.00626 0.00000 0.11541 0.11542 -0.52531 D48 -2.03362 0.00315 0.00000 0.06750 0.06748 -1.96613 D49 1.08002 0.00323 0.00000 0.06739 0.06737 1.14740 D50 -0.17502 -0.00001 0.00000 -0.23037 -0.23023 -0.40525 D51 2.01886 -0.00039 0.00000 -0.22234 -0.22230 1.79656 D52 -2.25545 0.00093 0.00000 -0.21927 -0.21945 -2.47490 D53 3.10399 -0.00006 0.00000 -0.00506 -0.00506 3.09893 D54 -0.09994 0.00041 0.00000 -0.00427 -0.00427 -0.10422 D55 -0.01063 -0.00016 0.00000 -0.00501 -0.00502 -0.01564 D56 3.06862 0.00032 0.00000 -0.00423 -0.00423 3.06440 D57 -3.11064 0.00016 0.00000 0.00683 0.00683 -3.10381 D58 0.01727 0.00014 0.00000 0.00644 0.00644 0.02371 D59 0.00527 0.00023 0.00000 0.00651 0.00651 0.01177 D60 3.13317 0.00021 0.00000 0.00611 0.00612 3.13929 D61 0.00544 0.00000 0.00000 0.00054 0.00053 0.00598 D62 3.12517 -0.00007 0.00000 -0.00279 -0.00280 3.12238 D63 -3.07344 -0.00050 0.00000 -0.00061 -0.00061 -3.07405 D64 0.04629 -0.00057 0.00000 -0.00394 -0.00394 0.04235 D65 0.00549 0.00010 0.00000 0.00281 0.00281 0.00830 D66 3.13970 0.00004 0.00000 0.00063 0.00063 3.14033 D67 -3.11456 0.00016 0.00000 0.00607 0.00607 -3.10849 D68 0.01965 0.00011 0.00000 0.00389 0.00389 0.02354 D69 -0.01072 -0.00003 0.00000 -0.00139 -0.00138 -0.01210 D70 -3.13930 0.00000 0.00000 -0.00046 -0.00045 -3.13976 D71 3.13827 0.00002 0.00000 0.00080 0.00080 3.13907 D72 0.00969 0.00005 0.00000 0.00173 0.00173 0.01142 D73 3.13595 0.00025 0.00000 0.00677 0.00677 -3.14047 D74 -0.00493 0.00022 0.00000 0.00701 0.00701 0.00208 D75 -0.01308 0.00020 0.00000 0.00457 0.00457 -0.00851 D76 3.12922 0.00017 0.00000 0.00482 0.00482 3.13404 D77 0.00517 -0.00014 0.00000 -0.00344 -0.00343 0.00174 D78 -3.12263 -0.00012 0.00000 -0.00305 -0.00305 -3.12569 D79 3.13355 -0.00017 0.00000 -0.00438 -0.00438 3.12918 D80 0.00575 -0.00015 0.00000 -0.00400 -0.00400 0.00175 D81 0.00442 -0.00012 0.00000 0.00093 0.00092 0.00534 D82 -3.12621 -0.00027 0.00000 -0.00075 -0.00075 -3.12696 D83 3.10050 0.00074 0.00000 0.00818 0.00818 3.10868 D84 -0.03013 0.00059 0.00000 0.00651 0.00651 -0.02362 Item Value Threshold Converged? Maximum Force 0.049691 0.000450 NO RMS Force 0.005202 0.000300 NO Maximum Displacement 0.347329 0.001800 NO RMS Displacement 0.094783 0.001200 NO Predicted change in Energy=-3.098625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.952706 -1.200841 -0.001702 2 8 0 -6.351466 0.087605 0.093574 3 6 0 -4.999490 0.169701 0.075041 4 6 0 -4.132313 -0.915637 -0.019860 5 6 0 -2.752357 -0.703679 -0.030742 6 6 0 -2.195866 0.573285 0.060083 7 6 0 -0.709252 0.778990 0.116811 8 6 0 0.165367 -0.190195 -0.446197 9 6 0 1.572853 -0.127765 -0.313124 10 6 0 2.258937 0.922095 0.375302 11 6 0 3.621037 0.919510 0.523843 12 6 0 4.392888 -0.130271 -0.012385 13 6 0 3.754661 -1.175247 -0.713015 14 6 0 2.393694 -1.168585 -0.853657 15 1 0 1.913517 -1.984725 -1.381237 16 1 0 4.349883 -1.979326 -1.121233 17 7 0 5.786768 -0.128437 0.140486 18 8 0 6.458595 -1.068225 -0.343073 19 8 0 6.347533 0.828867 0.769885 20 1 0 4.120675 1.731839 1.032284 21 1 0 1.693164 1.767642 0.738960 22 1 0 -0.191139 -0.704065 -1.336603 23 1 0 -0.361673 1.237024 1.039785 24 6 0 -3.092727 1.650572 0.152727 25 6 0 -4.461979 1.459420 0.157321 26 1 0 -5.137699 2.304384 0.215926 27 1 0 -2.708334 2.660409 0.186368 28 1 0 -2.108206 -1.571026 -0.085574 29 1 0 -4.506977 -1.927431 -0.085693 30 1 0 -8.025906 -1.029175 0.028252 31 1 0 -6.688493 -1.692634 -0.941352 32 1 0 -6.662197 -1.836719 0.838515 33 8 0 -0.404791 2.364531 -0.816056 34 1 0 -0.697244 3.115102 -0.312837 35 1 0 -0.010986 -1.704581 0.635601 36 8 0 -0.040581 -2.545954 1.127044 37 1 0 -0.357460 -2.279377 1.996152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425013 0.000000 3 C 2.387327 1.354593 0.000000 4 C 2.834834 2.438032 1.392466 0.000000 5 C 4.229770 3.687164 2.413212 1.396183 0.000000 6 C 5.077290 4.184020 2.832563 2.443995 1.395912 7 C 6.550916 5.684464 4.333488 3.822014 2.528706 8 C 7.203190 6.545047 5.203553 4.379280 2.991552 9 C 8.598467 7.937671 6.590513 5.766773 4.372512 10 C 9.460621 8.655333 7.303493 6.661944 5.284040 11 C 10.797043 10.016388 8.664706 7.986102 6.600186 12 C 11.395996 10.747085 9.397574 8.561303 7.168239 13 C 10.730999 10.216614 8.891855 7.921631 6.559661 14 C 9.385204 8.885555 7.570512 6.583917 5.232128 15 H 9.007081 8.647518 7.385930 6.288749 5.023474 16 H 11.384547 10.966624 9.667480 8.619288 7.297826 17 N 12.785323 12.140248 10.790577 9.951562 8.560191 18 O 13.416300 12.869509 11.532345 10.596937 9.223452 19 O 13.476329 12.738581 11.387372 10.653365 9.262705 20 H 11.501718 10.641918 9.302366 8.730863 7.368876 21 H 9.171234 8.243489 6.912729 6.458481 5.144173 22 H 6.909959 6.373521 5.086889 4.160700 2.874910 23 H 7.104195 6.172041 4.855847 4.469287 3.260018 24 C 4.801442 3.614657 2.415525 2.774158 2.385793 25 C 3.647739 2.335830 1.399665 2.404365 2.763544 26 H 3.953254 2.530278 2.143787 3.381558 3.846966 27 H 5.741021 4.460980 3.386062 3.854654 3.371374 28 H 4.859347 4.559430 3.378676 2.128582 1.081770 29 H 2.552759 2.737635 2.160178 1.080941 2.139926 30 H 1.087256 2.013756 3.255563 3.895545 5.283914 31 H 1.092982 2.086603 2.711840 2.826115 4.159377 32 H 1.093024 2.086747 2.715366 2.825865 4.162480 33 O 7.500016 6.432321 5.169389 5.028703 3.942295 34 H 7.606246 6.426596 5.228304 5.303998 4.345821 35 H 6.989091 6.611158 5.358389 4.247046 2.993481 36 O 7.131681 6.915993 5.750850 4.551439 3.476805 37 H 6.975094 6.719414 5.589016 4.491505 3.510933 6 7 8 9 10 6 C 0.000000 7 C 1.501850 0.000000 8 C 2.532714 1.421708 0.000000 9 C 3.851493 2.493001 1.415141 0.000000 10 C 4.479542 2.982858 2.509000 1.430680 0.000000 11 C 5.845623 4.351646 3.756871 2.447929 1.370178 12 C 6.626607 5.184137 4.250143 2.836026 2.410709 13 C 6.250105 4.943093 3.731562 2.453043 2.796510 14 C 4.993305 3.789872 2.467531 1.431525 2.428877 15 H 5.050529 4.094042 2.674073 2.169151 3.413846 16 H 7.124476 5.893718 4.600743 3.434125 3.876843 17 N 8.013821 6.559136 5.652270 4.238259 3.688408 18 O 8.817980 7.416314 6.355020 4.975523 4.702612 19 O 8.576643 7.087116 6.382517 4.988549 4.108650 20 H 6.495084 5.007415 4.639459 3.429234 2.133865 21 H 4.124550 2.671349 2.751705 2.171157 1.080415 22 H 2.757043 2.140165 1.088110 2.119269 3.402630 23 H 2.182802 1.087422 2.126703 2.726793 2.721822 24 C 1.404809 2.538090 3.789763 5.014692 5.405601 25 C 2.435151 3.814130 4.949525 6.257769 6.745884 26 H 3.416925 4.684848 5.897783 7.157287 7.526377 27 H 2.152826 2.746071 4.096857 5.133417 5.266043 28 H 2.151039 2.742372 2.684377 3.960427 5.049752 29 H 3.408235 4.667809 4.997875 6.344672 7.355944 30 H 6.046343 7.537289 8.247784 9.647034 10.474058 31 H 5.130396 6.555910 7.034053 8.431686 9.414185 32 H 5.134413 6.542198 7.139830 8.488984 9.349452 33 O 2.680322 1.864638 2.643577 3.221111 3.255058 34 H 2.974184 2.375324 3.418607 3.958476 3.744572 35 H 3.208363 2.631509 1.869426 2.427957 3.481340 36 O 3.938694 3.538777 2.840265 3.244209 4.228506 37 H 3.907145 3.606839 3.256240 3.699769 4.440958 11 12 13 14 15 11 C 0.000000 12 C 1.409018 0.000000 13 C 2.436325 1.410741 0.000000 14 C 2.786399 2.404707 1.368232 0.000000 15 H 3.870340 3.385267 2.119337 1.083971 0.000000 16 H 3.411853 2.156478 1.080497 2.134379 2.450207 17 N 2.436298 1.402240 2.440027 3.685537 4.556700 18 O 3.571326 2.292653 2.731220 4.098071 4.751367 19 O 2.739075 2.313554 3.597006 4.717898 5.674868 20 H 1.080754 2.152414 3.410452 3.866743 4.950705 21 H 2.117144 3.384538 3.875383 3.413005 4.315558 22 H 4.542020 4.805840 4.022464 2.670276 2.464073 23 H 4.028523 5.057905 5.082870 4.118753 4.627904 24 C 6.763639 7.696303 7.457981 6.249901 6.374237 25 C 8.109315 8.998032 8.672493 7.411393 7.407850 26 H 8.872889 9.839297 9.594000 8.362261 8.406369 27 H 6.573094 7.632480 7.569112 6.463245 6.737667 28 H 6.276814 6.659231 5.909614 4.584650 4.245486 29 H 8.633726 9.079799 8.319494 6.984617 6.550150 30 H 11.819233 12.451350 11.804769 10.457784 10.084238 31 H 10.735758 11.229468 10.458456 9.097716 8.618201 32 H 10.650856 11.218329 10.552523 9.236829 8.859576 33 O 4.482266 5.466959 5.462755 4.507310 4.960847 34 H 4.916117 6.044184 6.195700 5.310025 5.828017 35 H 4.482180 4.721487 4.034731 2.878830 2.801754 36 O 5.077474 5.175854 4.434920 3.427246 3.228769 37 H 5.313098 5.587367 5.046605 4.113893 4.080552 16 17 18 19 20 16 H 0.000000 17 N 2.661270 0.000000 18 O 2.425345 1.252350 0.000000 19 O 3.931015 1.275553 2.202265 0.000000 20 H 4.296850 2.651754 3.898440 2.417252 0.000000 21 H 4.955627 4.550921 5.649979 4.748201 2.445431 22 H 4.721606 6.184539 6.733400 7.038566 5.489718 23 H 6.100301 6.362119 7.330929 6.727027 4.509584 24 C 8.378041 9.055963 9.943109 9.496030 7.267283 25 C 9.545082 10.371037 11.220442 10.845201 8.631438 26 H 10.495351 11.192333 12.089707 11.592868 9.311915 27 H 8.547245 8.941283 9.910378 9.257633 6.943572 28 H 6.553337 8.028872 8.585406 8.831242 7.138451 29 H 8.917343 10.452212 11.002192 11.231633 9.438036 30 H 12.465323 13.842467 14.489312 14.511999 12.496828 31 H 11.043564 12.619399 13.175498 13.387468 11.509143 32 H 11.186012 12.585000 13.196284 13.280179 11.359687 33 O 6.447415 6.742794 7.688537 7.104038 4.929149 34 H 7.216661 7.264191 8.288979 7.485188 5.189905 35 H 4.709473 6.028542 6.574057 6.845959 5.388595 36 O 4.965077 6.385584 6.825262 7.233601 5.968630 37 H 5.653954 6.769163 7.307356 7.491451 6.088726 21 22 23 24 25 21 H 0.000000 22 H 3.737365 0.000000 23 H 2.143457 3.073130 0.000000 24 C 4.823082 4.022640 2.901128 0.000000 25 C 6.190241 5.015232 4.200084 1.382538 0.000000 26 H 6.871852 5.994128 4.962704 2.147878 1.083511 27 H 4.524995 4.469385 2.874224 1.081046 2.125674 28 H 5.126107 2.447823 3.493129 3.377093 3.844847 29 H 7.264665 4.657022 5.335168 3.854744 3.395856 30 H 10.138422 7.959403 8.056011 5.615407 4.348717 31 H 9.222208 6.584003 7.248203 5.030265 4.012467 32 H 9.100186 6.920162 7.013202 5.037124 4.021134 33 O 2.678762 3.119759 2.171929 2.945042 4.269363 34 H 2.938703 3.986262 2.338669 2.846039 4.139512 35 H 3.869255 2.218800 2.989880 4.581194 5.481879 36 O 4.665146 3.079736 3.797583 5.279746 6.044183 37 H 4.707860 3.690057 3.644136 5.130731 5.848673 26 27 28 29 30 26 H 0.000000 27 H 2.455493 0.000000 28 H 4.928238 4.282423 0.000000 29 H 4.289178 4.935323 2.425103 0.000000 30 H 4.414700 6.474149 5.943545 3.633553 0.000000 31 H 4.440766 6.005198 4.661134 2.355057 1.780163 32 H 4.456506 6.023495 4.654392 2.346778 1.779987 33 O 4.844484 2.529566 4.350153 5.981830 8.385194 34 H 4.544722 2.121423 4.899210 6.323986 8.426189 35 H 6.521589 5.150790 2.221771 4.558932 8.066225 36 O 7.094825 5.925200 2.587663 4.669261 8.202035 37 H 6.857898 5.762240 2.810775 4.655796 8.015030 31 32 33 34 35 31 H 0.000000 32 H 1.785884 0.000000 33 O 7.480721 7.716426 0.000000 34 H 7.707427 7.837526 0.949797 0.000000 35 H 6.861197 6.655618 4.338209 4.959822 0.000000 36 O 7.014353 6.665738 5.293500 5.878097 0.974834 37 H 7.003941 6.425402 5.429238 5.877694 1.517080 36 37 36 O 0.000000 37 H 0.962717 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.915796 -1.259464 -0.063503 2 8 0 -6.328631 0.032814 0.062659 3 6 0 -4.977595 0.129859 0.048253 4 6 0 -4.098623 -0.943589 -0.070408 5 6 0 -2.721021 -0.716601 -0.074101 6 6 0 -2.178472 0.563820 0.047270 7 6 0 -0.694245 0.784132 0.111197 8 6 0 0.191565 -0.162240 -0.472734 9 6 0 1.598109 -0.087781 -0.335940 10 6 0 2.271864 0.953115 0.377808 11 6 0 3.633705 0.961732 0.528481 12 6 0 4.417586 -0.066937 -0.030717 13 6 0 3.791649 -1.102153 -0.756474 14 6 0 2.430886 -1.106866 -0.899155 15 1 0 1.960279 -1.915641 -1.446335 16 1 0 4.396082 -1.890076 -1.182282 17 7 0 5.811152 -0.053662 0.124439 18 8 0 6.493753 -0.974675 -0.379714 19 8 0 6.360677 0.894733 0.776822 20 1 0 4.123840 1.767352 1.056472 21 1 0 1.696493 1.783845 0.760079 22 1 0 -0.158137 -0.659082 -1.375418 23 1 0 -0.352913 1.224303 1.045129 24 6 0 -3.087036 1.628951 0.163439 25 6 0 -4.454151 1.423025 0.161348 26 1 0 -5.139032 2.259080 0.238454 27 1 0 -2.713613 2.641811 0.221156 28 1 0 -2.067471 -1.575459 -0.148008 29 1 0 -4.462253 -1.957551 -0.160337 30 1 0 -7.990827 -1.100096 -0.031329 31 1 0 -6.644985 -1.726413 -1.013887 32 1 0 -6.619608 -1.911536 0.762194 33 8 0 -0.405620 2.394110 -0.784091 34 1 0 -0.706856 3.129593 -0.264056 35 1 0 0.030065 -1.703170 0.573308 36 8 0 0.008871 -2.556008 1.045027 37 1 0 -0.312074 -2.313127 1.919572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9722312 0.0995331 0.0929550 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1544.9896772629 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.05D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.70D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009868 0.000283 0.000336 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= 25264812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2079 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-14 for 2688 2676. Error on total polarization charges = 0.02369 SCF Done: E(RB3LYP) = -1012.41325467 A.U. after 15 cycles NFock= 15 Conv=0.99D-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 -0.001295341 -0.001446754 -0.000044500 2 8 -0.005404406 0.000023137 0.000020593 3 6 0.006528772 0.001324152 -0.000014817 4 6 0.000078879 -0.000470093 -0.000582656 5 6 0.000386594 -0.000446459 -0.000015608 6 6 0.002132441 0.000103602 -0.000486926 7 6 -0.000497935 0.028035779 -0.007537444 8 6 0.004341595 0.011759894 -0.012467255 9 6 0.000470837 -0.001247542 0.002329614 10 6 0.000548988 -0.001486385 0.001649830 11 6 -0.000882850 0.000038362 -0.000179299 12 6 0.000519382 0.001446935 0.001103229 13 6 -0.000593064 -0.000063797 0.000385749 14 6 0.000332830 0.001650592 -0.002810650 15 1 -0.000098880 0.000110056 -0.000290617 16 1 0.000023393 -0.000036823 -0.000109050 17 7 0.008184763 0.011125355 0.007515064 18 8 0.000635821 0.002371316 0.001344016 19 8 -0.008041740 -0.015009933 -0.009666400 20 1 0.000090904 0.000007501 -0.000125838 21 1 -0.000122408 -0.000464481 0.000852433 22 1 -0.002005285 -0.006856153 0.004930161 23 1 -0.002465608 -0.004049668 0.001489624 24 6 0.000725767 -0.000190008 0.000258188 25 6 0.000566121 0.000799157 0.000067664 26 1 0.000046151 0.000041867 0.000149518 27 1 -0.000416463 0.000140300 0.001285289 28 1 -0.000044508 0.000385548 -0.000279917 29 1 -0.000048533 -0.000022251 0.000004543 30 1 -0.000103201 -0.000259692 -0.000020281 31 1 0.000109926 0.000145285 0.000028148 32 1 0.000087697 0.000154730 -0.000010548 33 8 0.003098039 -0.029614135 -0.008787750 34 1 -0.006651733 0.010528477 0.013538005 35 1 0.002324367 0.006280360 -0.005607917 36 8 -0.001730523 -0.012629467 0.009083145 37 1 -0.000830789 -0.002178763 0.003002659 ------------------------------------------------------------------- Cartesian Forces: Max 0.029614135 RMS 0.005732931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019569652 RMS 0.003230789 Search for a saddle point. Step number 13 out of a maximum of 194 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 --- -0.05641 -0.00645 -0.00529 0.00108 0.00139 Eigenvalues --- 0.00510 0.00641 0.00882 0.01027 0.01173 Eigenvalues --- 0.01416 0.01524 0.01619 0.01674 0.01721 Eigenvalues --- 0.01732 0.01892 0.02040 0.02094 0.02188 Eigenvalues --- 0.02247 0.02331 0.02468 0.02592 0.02623 Eigenvalues --- 0.02666 0.02686 0.02712 0.02863 0.03254 Eigenvalues --- 0.04258 0.04862 0.05396 0.06272 0.06393 Eigenvalues --- 0.07091 0.07375 0.07522 0.08128 0.08411 Eigenvalues --- 0.08488 0.09603 0.10038 0.10396 0.10700 Eigenvalues --- 0.10969 0.11141 0.11312 0.11719 0.11877 Eigenvalues --- 0.12261 0.12667 0.13126 0.14482 0.14922 Eigenvalues --- 0.15488 0.15658 0.16743 0.17123 0.17706 Eigenvalues --- 0.18840 0.19016 0.19286 0.19709 0.20282 Eigenvalues --- 0.20746 0.22778 0.23943 0.24014 0.26068 Eigenvalues --- 0.27036 0.27852 0.28580 0.28632 0.29052 Eigenvalues --- 0.29632 0.32088 0.32741 0.33052 0.33483 Eigenvalues --- 0.33793 0.33839 0.34412 0.34631 0.34750 Eigenvalues --- 0.34820 0.35074 0.35232 0.35634 0.36044 Eigenvalues --- 0.36444 0.38265 0.38464 0.38998 0.40243 Eigenvalues --- 0.40628 0.41932 0.42513 0.42970 0.43453 Eigenvalues --- 0.43632 0.45145 0.47905 0.48281 0.52452 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D23 D26 1 -0.84726 0.19026 0.17333 0.14181 0.13863 R14 D35 D51 D37 D50 1 0.13236 -0.10594 -0.10265 -0.09597 -0.09410 RFO step: Lambda0=9.884151227D-03 Lambda=-1.30835286D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.11588299 RMS(Int)= 0.00931366 Iteration 2 RMS(Cart)= 0.02664377 RMS(Int)= 0.00037409 Iteration 3 RMS(Cart)= 0.00041475 RMS(Int)= 0.00032848 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00032848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69288 0.00179 0.00000 0.00551 0.00551 2.69839 R2 2.05462 0.00006 0.00000 0.00031 0.00031 2.05493 R3 2.06544 -0.00006 0.00000 -0.00026 -0.00026 2.06518 R4 2.06552 -0.00007 0.00000 -0.00030 -0.00030 2.06522 R5 2.55981 0.00667 0.00000 0.04910 0.04910 2.60891 R6 2.63138 0.00028 0.00000 -0.00251 -0.00251 2.62887 R7 2.64498 0.00079 0.00000 0.00171 0.00171 2.64669 R8 2.63840 -0.00038 0.00000 0.00046 0.00046 2.63886 R9 2.04268 0.00004 0.00000 -0.00008 -0.00008 2.04260 R10 2.63789 -0.00028 0.00000 0.00034 0.00034 2.63823 R11 2.04425 -0.00032 0.00000 0.00056 0.00056 2.04481 R12 2.83809 -0.00337 0.00000 -0.02437 -0.02437 2.81372 R13 2.65470 -0.00014 0.00000 0.00340 0.00340 2.65811 R14 2.68664 0.00512 0.00000 -0.03255 -0.03255 2.65409 R15 2.05493 -0.00123 0.00000 -0.00652 -0.00652 2.04841 R16 3.52366 -0.01919 0.00000 0.20436 0.20436 3.72801 R17 2.67423 0.00118 0.00000 -0.00088 -0.00088 2.67334 R18 2.05623 -0.00014 0.00000 -0.00314 -0.00314 2.05309 R19 3.53270 0.01068 0.00000 0.16048 0.16048 3.69318 R20 2.70359 0.00003 0.00000 -0.00225 -0.00225 2.70134 R21 2.70519 -0.00014 0.00000 -0.00357 -0.00357 2.70162 R22 2.58926 0.00015 0.00000 0.00034 0.00034 2.58960 R23 2.04169 -0.00001 0.00000 -0.00181 -0.00181 2.03988 R24 2.66266 0.00046 0.00000 -0.00182 -0.00182 2.66084 R25 2.04233 -0.00001 0.00000 -0.00011 -0.00011 2.04222 R26 2.66591 0.00016 0.00000 -0.00380 -0.00380 2.66211 R27 2.64985 0.00068 0.00000 0.02438 0.02438 2.67423 R28 2.58558 -0.00019 0.00000 0.00231 0.00231 2.58790 R29 2.04184 0.00008 0.00000 0.00008 0.00008 2.04192 R30 2.04841 0.00010 0.00000 0.00038 0.00038 2.04879 R31 2.36660 -0.00196 0.00000 -0.00291 -0.00291 2.36369 R32 2.41044 -0.01957 0.00000 -0.02736 -0.02736 2.38309 R33 2.61262 -0.00022 0.00000 -0.00298 -0.00297 2.60965 R34 2.04288 0.00002 0.00000 0.00130 0.00130 2.04418 R35 2.04754 0.00001 0.00000 -0.00022 -0.00022 2.04732 R36 1.79486 0.01755 0.00000 0.01795 0.01795 1.81281 R37 1.84217 0.01895 0.00000 -0.00533 -0.00533 1.83684 R38 1.81927 0.00237 0.00000 0.00660 0.00660 1.82587 A1 1.84613 0.00055 0.00000 0.00096 0.00096 1.84709 A2 1.94155 -0.00031 0.00000 -0.00102 -0.00102 1.94054 A3 1.94171 -0.00028 0.00000 -0.00106 -0.00106 1.94066 A4 1.91064 -0.00001 0.00000 0.00023 0.00023 1.91087 A5 1.91031 -0.00002 0.00000 0.00027 0.00027 1.91057 A6 1.91225 0.00009 0.00000 0.00065 0.00065 1.91289 A7 2.06575 0.00039 0.00000 -0.00372 -0.00372 2.06203 A8 2.18371 -0.00119 0.00000 -0.00762 -0.00762 2.17609 A9 2.02453 0.00096 0.00000 0.00160 0.00160 2.02613 A10 2.07494 0.00023 0.00000 0.00603 0.00602 2.08096 A11 2.09177 -0.00021 0.00000 -0.00192 -0.00193 2.08984 A12 2.11516 0.00007 0.00000 0.00070 0.00070 2.11586 A13 2.07625 0.00014 0.00000 0.00122 0.00122 2.07748 A14 2.13222 -0.00014 0.00000 -0.00223 -0.00224 2.12998 A15 2.05693 0.00027 0.00000 0.00317 0.00317 2.06010 A16 2.09368 -0.00011 0.00000 -0.00098 -0.00098 2.09270 A17 2.12042 -0.00076 0.00000 0.01257 0.01254 2.13296 A18 2.03901 0.00070 0.00000 0.00250 0.00246 2.04147 A19 2.12283 0.00005 0.00000 -0.01564 -0.01566 2.10717 A20 2.09511 -0.00056 0.00000 0.03272 0.03149 2.12660 A21 1.98903 -0.00046 0.00000 0.00586 0.00392 1.99295 A22 1.83298 -0.00120 0.00000 -0.02249 -0.02201 1.81098 A23 2.01155 -0.00024 0.00000 0.01858 0.01690 2.02845 A24 1.85573 0.00073 0.00000 -0.02298 -0.02236 1.83338 A25 1.58508 0.00273 0.00000 -0.04922 -0.04908 1.53600 A26 2.14665 0.00143 0.00000 0.01145 0.01008 2.15673 A27 2.03134 -0.00057 0.00000 0.02316 0.02125 2.05260 A28 1.83904 0.00072 0.00000 -0.03230 -0.03192 1.80712 A29 2.00827 0.00036 0.00000 0.00864 0.00693 2.01520 A30 1.64601 -0.00170 0.00000 -0.01464 -0.01445 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0.00000 -0.00020 -0.00020 2.07924 A50 2.08309 0.00264 0.00000 0.00169 0.00169 2.08478 A51 2.08493 -0.00055 0.00000 -0.00332 -0.00332 2.08161 A52 2.11517 -0.00209 0.00000 0.00163 0.00163 2.11680 A53 2.12525 -0.00032 0.00000 0.00010 0.00009 2.12534 A54 2.08448 0.00068 0.00000 -0.00316 -0.00317 2.08131 A55 2.07283 -0.00034 0.00000 0.00338 0.00337 2.07620 A56 2.10313 -0.00025 0.00000 -0.00437 -0.00437 2.09876 A57 2.07404 0.00019 0.00000 0.00179 0.00178 2.07582 A58 2.10599 0.00006 0.00000 0.00260 0.00260 2.10859 A59 1.93544 -0.00993 0.00000 -0.03222 -0.03222 1.90322 A60 1.79888 0.00540 0.00000 0.01889 0.01889 1.81777 A61 3.20224 -0.00182 0.00000 -0.01499 -0.01503 3.18721 A62 3.04768 0.00046 0.00000 -0.02647 -0.02651 3.02117 D1 -3.13746 0.00001 0.00000 0.00086 0.00086 -3.13660 D2 -1.06435 0.00016 0.00000 0.00117 0.00117 -1.06318 D3 1.07293 -0.00014 0.00000 0.00054 0.00054 1.07347 D4 -0.00970 0.00000 0.00000 0.00136 0.00137 -0.00833 D5 3.13027 0.00011 0.00000 0.00557 0.00556 3.13583 D6 3.14051 0.00014 0.00000 0.00084 0.00084 3.14135 D7 -0.00127 0.00003 0.00000 -0.00386 -0.00388 -0.00515 D8 0.00059 0.00003 0.00000 -0.00348 -0.00347 -0.00288 D9 -3.14119 -0.00008 0.00000 -0.00818 -0.00819 3.13380 D10 3.13617 0.00011 0.00000 0.00254 0.00254 3.13871 D11 -0.01455 0.00019 0.00000 0.00458 0.00456 -0.00999 D12 -0.00694 0.00020 0.00000 0.00646 0.00648 -0.00046 D13 3.12553 0.00028 0.00000 0.00849 0.00850 3.13403 D14 0.00768 -0.00036 0.00000 -0.00659 -0.00662 0.00107 D15 3.12065 0.00010 0.00000 -0.00850 -0.00854 3.11211 D16 -3.13372 -0.00025 0.00000 -0.00200 -0.00200 -3.13572 D17 -0.02075 0.00021 0.00000 -0.00390 -0.00393 -0.02468 D18 3.08689 0.00030 0.00000 -0.00131 -0.00142 3.08547 D19 -0.00916 0.00042 0.00000 0.01309 0.01311 0.00395 D20 -0.02550 -0.00018 0.00000 0.00058 0.00048 -0.02502 D21 -3.12155 -0.00006 0.00000 0.01498 0.01501 -3.10654 D22 0.44702 -0.00198 0.00000 -0.18594 -0.18583 0.26120 D23 -2.04499 0.00004 0.00000 -0.27905 -0.27903 -2.32402 D24 2.53152 -0.00235 0.00000 -0.21380 -0.21395 2.31757 D25 -2.74230 -0.00210 0.00000 -0.20051 -0.20038 -2.94268 D26 1.04887 -0.00008 0.00000 -0.29362 -0.29359 0.75528 D27 -0.65780 -0.00247 0.00000 -0.22837 -0.22851 -0.88631 D28 0.00264 -0.00018 0.00000 -0.01002 -0.01002 -0.00738 D29 -3.10045 -0.00077 0.00000 -0.02012 -0.02008 -3.12053 D30 -3.09334 -0.00003 0.00000 0.00361 0.00350 -3.08984 D31 0.08675 -0.00062 0.00000 -0.00649 -0.00656 0.08019 D32 -3.02925 0.00132 0.00000 0.03705 0.03697 -2.99228 D33 0.59455 -0.00159 0.00000 -0.06623 -0.06697 0.52759 D34 -1.18363 0.00035 0.00000 -0.00062 -0.00084 -1.18447 D35 -0.54513 -0.00080 0.00000 0.12694 0.12756 -0.41758 D36 3.07867 -0.00371 0.00000 0.02366 0.02362 3.10229 D37 1.30049 -0.00177 0.00000 0.08927 0.08975 1.39023 D38 1.18091 0.00267 0.00000 0.06441 0.06467 1.24558 D39 -1.47848 -0.00024 0.00000 -0.03887 -0.03926 -1.51774 D40 3.02653 0.00170 0.00000 0.02673 0.02686 3.05339 D41 1.26811 0.00060 0.00000 0.02211 0.02223 1.29034 D42 -2.77717 -0.00035 0.00000 0.03472 0.03453 -2.74264 D43 -0.74098 0.00043 0.00000 0.03409 0.03416 -0.70682 D44 -0.02082 0.00196 0.00000 0.02065 0.02072 -0.00010 D45 3.09271 0.00203 0.00000 0.03110 0.03116 3.12387 D46 2.64434 0.00460 0.00000 0.12633 0.12622 2.77056 D47 -0.52531 0.00467 0.00000 0.13678 0.13666 -0.38865 D48 -1.96613 0.00183 0.00000 0.06745 0.06750 -1.89863 D49 1.14740 0.00189 0.00000 0.07790 0.07794 1.22534 D50 -0.40525 -0.00069 0.00000 0.02437 0.02500 -0.38025 D51 1.79656 0.00045 0.00000 0.02427 0.02414 1.82071 D52 -2.47490 0.00057 0.00000 0.02776 0.02725 -2.44765 D53 3.09893 -0.00001 0.00000 0.00539 0.00539 3.10432 D54 -0.10422 0.00047 0.00000 0.01153 0.01155 -0.09266 D55 -0.01564 -0.00006 0.00000 -0.00464 -0.00464 -0.02029 D56 3.06440 0.00042 0.00000 0.00150 0.00152 3.06591 D57 -3.10381 0.00000 0.00000 -0.00370 -0.00369 -3.10750 D58 0.02371 0.00011 0.00000 -0.00217 -0.00216 0.02154 D59 0.01177 0.00010 0.00000 0.00598 0.00598 0.01776 D60 3.13929 0.00020 0.00000 0.00750 0.00751 -3.13639 D61 0.00598 0.00000 0.00000 0.00086 0.00085 0.00683 D62 3.12238 0.00008 0.00000 0.00142 0.00141 3.12379 D63 -3.07405 -0.00048 0.00000 -0.00580 -0.00578 -3.07982 D64 0.04235 -0.00040 0.00000 -0.00524 -0.00522 0.03713 D65 0.00830 0.00002 0.00000 0.00194 0.00194 0.01024 D66 3.14033 0.00000 0.00000 0.00077 0.00077 3.14110 D67 -3.10849 -0.00005 0.00000 0.00140 0.00141 -3.10708 D68 0.02354 -0.00007 0.00000 0.00023 0.00024 0.02378 D69 -0.01210 0.00001 0.00000 -0.00065 -0.00065 -0.01276 D70 -3.13976 -0.00010 0.00000 -0.00302 -0.00303 3.14040 D71 3.13907 0.00003 0.00000 0.00050 0.00050 3.13957 D72 0.01142 -0.00009 0.00000 -0.00187 -0.00187 0.00955 D73 -3.14047 0.00014 0.00000 0.00457 0.00457 -3.13590 D74 0.00208 0.00012 0.00000 0.00403 0.00403 0.00611 D75 -0.00851 0.00011 0.00000 0.00342 0.00342 -0.00510 D76 3.13404 0.00009 0.00000 0.00288 0.00288 3.13691 D77 0.00174 -0.00007 0.00000 -0.00346 -0.00346 -0.00172 D78 -3.12569 -0.00018 0.00000 -0.00501 -0.00500 -3.13069 D79 3.12918 0.00004 0.00000 -0.00104 -0.00104 3.12813 D80 0.00175 -0.00006 0.00000 -0.00258 -0.00258 -0.00083 D81 0.00534 -0.00013 0.00000 0.00045 0.00043 0.00577 D82 -3.12696 -0.00021 0.00000 -0.00161 -0.00162 -3.12858 D83 3.10868 0.00048 0.00000 0.01034 0.01032 3.11900 D84 -0.02362 0.00040 0.00000 0.00828 0.00827 -0.01535 Item Value Threshold Converged? Maximum Force 0.019570 0.000450 NO RMS Force 0.003231 0.000300 NO Maximum Displacement 0.675979 0.001800 NO RMS Displacement 0.134328 0.001200 NO Predicted change in Energy=-4.135911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.976291 -1.180622 -0.020308 2 8 0 -6.362035 0.087346 0.211914 3 6 0 -4.985981 0.168209 0.134967 4 6 0 -4.144483 -0.903604 -0.144950 5 6 0 -2.763347 -0.704476 -0.197980 6 6 0 -2.186504 0.547396 0.023701 7 6 0 -0.711514 0.750388 0.037397 8 6 0 0.174135 -0.215226 -0.468358 9 6 0 1.578987 -0.143073 -0.318408 10 6 0 2.250086 0.919174 0.363278 11 6 0 3.610997 0.929240 0.523583 12 6 0 4.393653 -0.120015 0.004804 13 6 0 3.771860 -1.175129 -0.691347 14 6 0 2.411039 -1.179622 -0.844829 15 1 0 1.942240 -2.001891 -1.373535 16 1 0 4.376649 -1.977595 -1.088642 17 7 0 5.798967 -0.107586 0.170823 18 8 0 6.482204 -1.043232 -0.300641 19 8 0 6.337891 0.848065 0.792597 20 1 0 4.099853 1.750483 1.028052 21 1 0 1.681128 1.764250 0.720160 22 1 0 -0.177070 -0.843231 -1.282381 23 1 0 -0.351922 1.338776 0.873754 24 6 0 -3.061161 1.610993 0.310566 25 6 0 -4.429617 1.433130 0.363070 26 1 0 -5.089808 2.265925 0.573638 27 1 0 -2.655241 2.601056 0.469155 28 1 0 -2.132803 -1.562549 -0.390314 29 1 0 -4.538585 -1.894914 -0.319105 30 1 0 -8.046069 -1.015446 0.083501 31 1 0 -6.759852 -1.545788 -1.027343 32 1 0 -6.648650 -1.919039 0.715728 33 8 0 -0.445555 2.337112 -1.104281 34 1 0 -0.728466 3.118526 -0.625111 35 1 0 -0.003173 -1.701529 0.788201 36 8 0 -0.041616 -2.511966 1.323481 37 1 0 -0.390214 -2.216458 2.174783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427928 0.000000 3 C 2.409313 1.380574 0.000000 4 C 2.848054 2.454969 1.391135 0.000000 5 C 4.243487 3.707499 2.410920 1.396424 0.000000 6 C 5.092155 4.205013 2.827231 2.442852 1.396092 7 C 6.555880 5.691965 4.315034 3.814999 2.526272 8 C 7.229200 6.578438 5.209397 4.385079 2.990196 9 C 8.623117 7.962045 6.587962 5.776383 4.380130 10 C 9.470074 8.653524 7.278512 6.668682 5.299600 11 C 10.809163 10.013356 8.639341 7.997107 6.619815 12 C 11.419332 10.759680 9.384963 8.575325 7.183687 13 C 10.769079 10.252100 8.898715 7.939821 6.570682 14 C 9.423471 8.926855 7.582385 6.598552 5.236263 15 H 9.057919 8.708590 7.415198 6.305858 5.020734 16 H 11.430912 11.012482 9.683002 8.640237 7.307096 17 N 12.821667 12.162633 10.788533 9.980257 8.591013 18 O 13.462115 12.904084 11.540217 10.628744 9.252324 19 O 13.492361 12.735934 11.363307 10.668997 9.285696 20 H 11.505277 10.624651 9.265720 8.740091 7.391448 21 H 9.174501 8.231816 6.880417 6.465570 5.166328 22 H 6.923588 6.430606 5.114442 4.127682 2.807848 23 H 7.143457 6.174591 4.836376 4.522117 3.337433 24 C 4.819837 3.636895 2.411927 2.775658 2.389290 25 C 3.669363 2.359709 1.400570 2.408259 2.767777 26 H 3.973698 2.548650 2.145606 3.384661 3.851116 27 H 5.762997 4.486116 3.385672 3.857151 3.373914 28 H 4.872591 4.579436 3.378175 2.131024 1.082066 29 H 2.557714 2.745233 2.159357 1.080898 2.140861 30 H 1.087421 2.017080 3.281437 3.909869 5.299348 31 H 1.092846 2.088335 2.726788 2.833933 4.167458 32 H 1.092866 2.088433 2.730999 2.835970 4.172002 33 O 7.496663 6.465180 5.182214 5.010451 3.929987 34 H 7.608139 6.451804 5.235315 5.298798 4.351842 35 H 7.039134 6.630785 5.361997 4.319479 3.096002 36 O 7.188043 6.923850 5.748273 4.645065 3.604120 37 H 7.019101 6.694999 5.564940 4.604267 3.680741 6 7 8 9 10 6 C 0.000000 7 C 1.488955 0.000000 8 C 2.529097 1.404483 0.000000 9 C 3.843528 2.484203 1.414673 0.000000 10 C 4.465071 2.984252 2.507600 1.429489 0.000000 11 C 5.831527 4.353443 3.755765 2.447013 1.370357 12 C 6.613944 5.178937 4.247031 2.833256 2.409004 13 C 6.243436 4.933490 3.730250 2.452124 2.795378 14 C 4.987418 3.775394 2.464859 1.429637 2.427009 15 H 5.049521 4.075313 2.671650 2.168052 3.412318 16 H 7.119541 5.882113 4.599111 3.433022 3.875773 17 N 8.013637 6.568126 5.662055 4.248392 3.699437 18 O 8.819398 7.421652 6.364389 4.985192 4.711969 19 O 8.564281 7.090414 6.380633 4.986367 4.110903 20 H 6.478767 5.013067 4.638375 3.428305 2.134160 21 H 4.113923 2.686786 2.757159 2.174152 1.079458 22 H 2.770834 2.137069 1.086447 2.122074 3.421308 23 H 2.171304 1.083974 2.119652 2.710265 2.684603 24 C 1.406611 2.517162 3.795911 5.000333 5.356373 25 C 2.435416 3.794270 4.960129 6.249172 6.699446 26 H 3.418325 4.664104 5.911934 7.146457 7.465388 27 H 2.153059 2.718357 4.100701 5.106779 5.186730 28 H 2.150851 2.748213 2.672702 3.974603 5.092796 29 H 3.408032 4.665961 5.005333 6.363461 7.380433 30 H 6.064698 7.544269 8.277479 9.672863 10.480069 31 H 5.138252 6.556561 7.082587 8.485661 9.443985 32 H 5.145187 6.544887 7.131299 8.480418 9.347040 33 O 2.739768 1.972779 2.702377 3.296617 3.380940 34 H 3.026143 2.459123 3.457335 4.007048 3.832209 35 H 3.226307 2.660329 1.954348 2.481249 3.482215 36 O 3.955966 3.570115 2.921001 3.306631 4.236344 37 H 3.936077 3.670671 3.362977 3.793768 4.481621 11 12 13 14 15 11 C 0.000000 12 C 1.408055 0.000000 13 C 2.435221 1.408729 0.000000 14 C 2.785633 2.403206 1.369456 0.000000 15 H 3.869799 3.383888 2.120478 1.084173 0.000000 16 H 3.411039 2.155578 1.080539 2.135375 2.451143 17 N 2.446765 1.415141 2.447886 3.695789 4.565936 18 O 3.579640 2.303838 2.741534 4.109638 4.762499 19 O 2.741333 2.310381 3.588860 4.713050 5.668873 20 H 1.080698 2.152235 3.409269 3.865914 4.950074 21 H 2.111937 3.379346 3.873430 3.412967 4.316892 22 H 4.555503 4.803269 4.006685 2.646303 2.417080 23 H 3.999383 5.040201 5.076892 4.114585 4.633955 24 C 6.710280 7.659251 7.446911 6.250395 6.397120 25 C 8.057986 8.966086 8.670584 7.421595 7.444174 26 H 8.803024 9.795525 9.590109 8.375354 8.453132 27 H 6.485651 7.570122 7.544135 6.456568 6.761617 28 H 6.327358 6.695644 5.925012 4.582546 4.214941 29 H 8.666122 9.112632 8.349860 7.006091 6.566914 30 H 11.826355 12.472156 11.844380 10.499518 10.142108 31 H 10.774305 11.291538 10.543588 9.180013 8.720911 32 H 10.649412 11.210457 10.541361 9.222800 8.841678 33 O 4.592130 5.539447 5.503902 4.538156 4.959941 34 H 4.994337 6.092703 6.220353 5.327180 5.823357 35 H 4.478080 4.737824 4.088647 2.961012 2.923688 36 O 5.081665 5.208834 4.515447 3.534435 3.386703 37 H 5.350848 5.655906 5.159644 4.247365 4.251699 16 17 18 19 20 16 H 0.000000 17 N 2.665740 0.000000 18 O 2.434613 1.250810 0.000000 19 O 3.920444 1.261075 2.189292 0.000000 20 H 4.295995 2.659746 3.904595 2.424584 0.000000 21 H 4.953686 4.556549 5.654584 4.746587 2.438282 22 H 4.696879 6.194028 6.734221 7.043488 5.509766 23 H 6.099893 6.357634 7.332015 6.708277 4.473434 24 C 8.375963 9.026345 9.924429 9.442276 7.198220 25 C 9.554623 10.345757 11.208956 10.791942 8.561237 26 H 10.506400 11.151736 12.067574 11.517403 9.215316 27 H 8.534533 8.882532 9.867437 9.168097 6.831335 28 H 6.559946 8.083611 8.631111 8.886112 7.199580 29 H 8.948767 10.502359 11.053664 11.271981 9.472401 30 H 12.514934 13.875044 14.533377 14.521494 12.492637 31 H 11.145038 12.697557 13.271500 13.438511 11.533571 32 H 11.172126 12.590530 13.199218 13.278291 11.361921 33 O 6.470749 6.826162 7.750252 7.199343 5.054870 34 H 7.228244 7.324526 8.331822 7.556340 5.283669 35 H 4.773007 6.048689 6.609012 6.834438 5.367377 36 O 5.062110 6.420442 6.881510 7.229782 5.950421 37 H 5.781867 6.838798 7.398264 7.521246 6.100190 21 22 23 24 25 21 H 0.000000 22 H 3.776509 0.000000 23 H 2.082765 3.072563 0.000000 24 C 4.762411 4.108366 2.780514 0.000000 25 C 6.130118 5.096419 4.110632 1.380965 0.000000 26 H 6.791076 6.103004 4.837069 2.147918 1.083393 27 H 4.423499 4.590460 2.657505 1.081734 2.126903 28 H 5.181391 2.266737 3.631403 3.380006 3.849289 29 H 7.290705 4.588764 5.422897 3.856248 3.398987 30 H 10.136588 7.988520 8.084971 5.639065 4.376347 31 H 9.233648 6.625078 7.279866 5.043370 4.029541 32 H 9.107789 6.857926 7.091340 5.049293 4.035531 33 O 2.859988 3.196620 2.217671 3.061116 4.340858 34 H 3.074078 4.053586 2.357094 2.930804 4.185162 35 H 3.853975 2.248160 3.061437 4.533456 5.440609 36 O 4.649502 3.097345 3.889313 5.209840 5.978354 37 H 4.717248 3.726012 3.786004 5.025798 5.737470 26 27 28 29 30 26 H 0.000000 27 H 2.459745 0.000000 28 H 4.932574 4.283367 0.000000 29 H 4.291086 4.937822 2.429676 0.000000 30 H 4.443773 6.502988 5.957393 3.638406 0.000000 31 H 4.458851 6.023592 4.670725 2.357439 1.780334 32 H 4.468120 6.036503 4.662969 2.350283 1.780161 33 O 4.938579 2.725450 4.308585 5.939650 8.391560 34 H 4.602742 2.275446 4.892827 6.304382 8.434405 35 H 6.454501 5.064336 2.437937 4.672632 8.102808 36 O 6.991047 5.805506 2.865580 4.827170 8.237013 37 H 6.688916 5.589987 3.169217 4.850963 8.026706 31 32 33 34 35 31 H 0.000000 32 H 1.786051 0.000000 33 O 7.413041 7.739873 0.000000 34 H 7.635132 7.888187 0.959297 0.000000 35 H 6.998083 6.649430 4.481942 5.075079 0.000000 36 O 7.182936 6.661368 5.437899 5.997600 0.972014 37 H 7.160705 6.433142 5.611624 6.034557 1.528909 36 37 36 O 0.000000 37 H 0.966209 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.942403 -1.224916 -0.119130 2 8 0 -6.340415 0.036855 0.171599 3 6 0 -4.965005 0.133696 0.101923 4 6 0 -4.113017 -0.916657 -0.223859 5 6 0 -2.733673 -0.702709 -0.264298 6 6 0 -2.168925 0.543117 0.015080 7 6 0 -0.695910 0.758773 0.041714 8 6 0 0.199731 -0.174902 -0.504774 9 6 0 1.603528 -0.096734 -0.348104 10 6 0 2.263288 0.939784 0.382504 11 6 0 3.623698 0.955062 0.546607 12 6 0 4.417154 -0.062521 -0.016928 13 6 0 3.806663 -1.090808 -0.761537 14 6 0 2.446277 -1.100827 -0.918572 15 1 0 1.986254 -1.902669 -1.485016 16 1 0 4.419712 -1.868971 -1.193044 17 7 0 5.821930 -0.044733 0.153103 18 8 0 6.514818 -0.951871 -0.358298 19 8 0 6.350639 0.886793 0.818714 20 1 0 4.103839 1.757155 1.088843 21 1 0 1.685761 1.762661 0.775652 22 1 0 -0.143884 -0.768740 -1.347183 23 1 0 -0.343590 1.312106 0.904669 24 6 0 -3.054009 1.584644 0.347345 25 6 0 -4.420870 1.392079 0.388251 26 1 0 -5.089196 2.208453 0.634446 27 1 0 -2.657616 2.570220 0.551452 28 1 0 -2.094798 -1.545428 -0.493493 29 1 0 -4.497548 -1.902668 -0.443541 30 1 0 -8.013886 -1.074387 -0.010738 31 1 0 -6.720416 -1.542295 -1.141042 32 1 0 -6.609531 -1.992750 0.583711 33 8 0 -0.442185 2.397742 -1.026583 34 1 0 -0.733353 3.154128 -0.513404 35 1 0 0.033475 -1.717927 0.683042 36 8 0 0.001379 -2.552000 1.181142 37 1 0 -0.351780 -2.298392 2.043999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9501885 0.0989876 0.0929587 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1539.3988775059 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.45D-06 NBF= 663 NBsUse= 658 1.00D-06 EigRej= 8.80D-07 NBFU= 658 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001751 0.000014 0.000074 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= 25614252. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2567 694. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2339 1553. Error on total polarization charges = 0.02390 SCF Done: E(RB3LYP) = -1012.41542792 A.U. after 16 cycles NFock= 16 Conv=0.77D-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 0.000729445 -0.000020510 -0.000030293 2 8 0.011078082 0.001518984 -0.000440016 3 6 -0.009393049 -0.000384840 0.000481403 4 6 0.000500948 -0.000604231 -0.000811849 5 6 -0.000121209 -0.000137550 -0.000513814 6 6 0.001584388 0.000468959 0.000479316 7 6 -0.001279505 0.017241739 -0.005858652 8 6 0.001653964 0.006597742 -0.009780546 9 6 0.003415892 -0.000483158 0.001654460 10 6 0.000404639 -0.001473561 0.000059168 11 6 0.000974602 -0.000556487 -0.000565171 12 6 0.003258299 0.000201780 0.000659543 13 6 0.000528385 0.000320423 0.000821934 14 6 -0.000622288 0.001128990 -0.001529658 15 1 -0.000072012 0.000140250 -0.000126739 16 1 0.000095595 0.000027761 -0.000196689 17 7 0.001765912 0.005769309 0.003506915 18 8 -0.001221730 0.001552207 0.000731962 19 8 -0.004349279 -0.007600280 -0.004856524 20 1 0.000039538 0.000014065 0.000084924 21 1 -0.000759371 0.000055524 0.000976479 22 1 -0.001490908 -0.004520266 0.003897694 23 1 -0.002033116 -0.002590772 0.001483049 24 6 0.001380264 -0.000839220 -0.000130583 25 6 -0.001781947 -0.000216163 -0.000138389 26 1 0.000067242 -0.000014981 0.000195999 27 1 0.000016390 0.000433752 0.001128122 28 1 -0.000241314 0.000255183 -0.000223192 29 1 -0.000102912 0.000019978 0.000090812 30 1 0.000021133 0.000052921 0.000007925 31 1 -0.000015586 -0.000020572 -0.000010628 32 1 -0.000024943 -0.000018061 -0.000001231 33 8 -0.000016689 -0.015335275 -0.002345667 34 1 -0.003316320 0.004426398 0.006318724 35 1 0.000908250 0.005601495 -0.003963932 36 8 -0.002013549 -0.009387553 0.010071138 37 1 0.000432761 -0.001623983 -0.001125996 ------------------------------------------------------------------- Cartesian Forces: Max 0.017241739 RMS 0.003674942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014167634 RMS 0.002237632 Search for a saddle point. Step number 14 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05472 -0.00595 -0.00194 0.00108 0.00139 Eigenvalues --- 0.00509 0.00549 0.00882 0.01127 0.01171 Eigenvalues --- 0.01416 0.01524 0.01614 0.01673 0.01722 Eigenvalues --- 0.01732 0.01893 0.02041 0.02097 0.02188 Eigenvalues --- 0.02245 0.02331 0.02468 0.02593 0.02625 Eigenvalues --- 0.02667 0.02684 0.02713 0.02864 0.03249 Eigenvalues --- 0.04259 0.04884 0.05400 0.06261 0.06379 Eigenvalues --- 0.07086 0.07375 0.07470 0.08067 0.08411 Eigenvalues --- 0.08489 0.09612 0.10036 0.10397 0.10700 Eigenvalues --- 0.10962 0.11140 0.11312 0.11716 0.11856 Eigenvalues --- 0.12208 0.12665 0.13086 0.14660 0.14905 Eigenvalues --- 0.15499 0.15656 0.16743 0.17124 0.17716 Eigenvalues --- 0.18839 0.19015 0.19286 0.19724 0.20281 Eigenvalues --- 0.20838 0.22778 0.23943 0.24011 0.26056 Eigenvalues --- 0.27063 0.27868 0.28573 0.28626 0.29042 Eigenvalues --- 0.29650 0.32315 0.32767 0.33053 0.33483 Eigenvalues --- 0.33802 0.33839 0.34403 0.34631 0.34750 Eigenvalues --- 0.34820 0.35074 0.35234 0.35647 0.36050 Eigenvalues --- 0.36446 0.38267 0.38460 0.38998 0.40259 Eigenvalues --- 0.40636 0.41905 0.42512 0.42965 0.43484 Eigenvalues --- 0.43622 0.45176 0.47905 0.48322 0.52451 Eigenvectors required to have negative eigenvalues: R16 R37 A25 R14 D23 1 -0.84216 0.18871 0.17125 0.12908 0.12185 D26 D51 D50 D27 D35 1 0.11480 -0.11260 -0.10222 -0.10077 -0.09507 RFO step: Lambda0=3.786193327D-03 Lambda=-9.07299906D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.15538143 RMS(Int)= 0.01605019 Iteration 2 RMS(Cart)= 0.04498731 RMS(Int)= 0.00066464 Iteration 3 RMS(Cart)= 0.00094070 RMS(Int)= 0.00026043 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00026043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69839 -0.00030 0.00000 0.00176 0.00176 2.70015 R2 2.05493 -0.00001 0.00000 -0.00104 -0.00104 2.05389 R3 2.06518 0.00002 0.00000 -0.00052 -0.00052 2.06466 R4 2.06522 -0.00000 0.00000 -0.00064 -0.00064 2.06458 R5 2.60891 -0.01186 0.00000 -0.10433 -0.10433 2.50457 R6 2.62887 0.00007 0.00000 0.00771 0.00771 2.63658 R7 2.64669 -0.00109 0.00000 0.00472 0.00473 2.65142 R8 2.63886 -0.00116 0.00000 -0.00408 -0.00409 2.63477 R9 2.04260 0.00000 0.00000 -0.00020 -0.00020 2.04240 R10 2.63823 -0.00026 0.00000 -0.00052 -0.00052 2.63771 R11 2.04481 -0.00030 0.00000 -0.00050 -0.00050 2.04431 R12 2.81372 -0.00373 0.00000 -0.02219 -0.02219 2.79153 R13 2.65811 -0.00074 0.00000 0.00082 0.00083 2.65893 R14 2.65409 0.00465 0.00000 -0.01067 -0.01067 2.64342 R15 2.04841 -0.00094 0.00000 -0.00352 -0.00352 2.04489 R16 3.72801 -0.01152 0.00000 0.11764 0.11764 3.84565 R17 2.67334 0.00352 0.00000 0.00259 0.00259 2.67593 R18 2.05309 0.00017 0.00000 -0.00252 -0.00252 2.05056 R19 3.69318 0.00738 0.00000 0.21871 0.21871 3.91189 R20 2.70134 -0.00040 0.00000 -0.00165 -0.00165 2.69969 R21 2.70162 -0.00052 0.00000 -0.00133 -0.00133 2.70029 R22 2.58960 0.00085 0.00000 0.00080 0.00081 2.59041 R23 2.03988 0.00077 0.00000 0.00338 0.00338 2.04326 R24 2.66084 -0.00059 0.00000 0.00028 0.00028 2.66112 R25 2.04222 0.00007 0.00000 0.00013 0.00013 2.04235 R26 2.66211 -0.00077 0.00000 -0.00004 -0.00004 2.66207 R27 2.67423 -0.00385 0.00000 -0.02196 -0.02196 2.65227 R28 2.58790 0.00026 0.00000 0.00062 0.00061 2.58851 R29 2.04192 0.00011 0.00000 0.00014 0.00014 2.04207 R30 2.04879 -0.00001 0.00000 0.00002 0.00002 2.04881 R31 2.36369 -0.00210 0.00000 0.00086 0.00086 2.36455 R32 2.38309 -0.01001 0.00000 -0.00720 -0.00720 2.37589 R33 2.60965 0.00002 0.00000 -0.00262 -0.00261 2.60703 R34 2.04418 0.00057 0.00000 0.00398 0.00398 2.04816 R35 2.04732 -0.00001 0.00000 0.00011 0.00011 2.04742 R36 1.81281 0.00774 0.00000 -0.01200 -0.01200 1.80081 R37 1.83684 0.01417 0.00000 -0.02208 -0.02208 1.81476 R38 1.82587 -0.00164 0.00000 -0.00552 -0.00552 1.82035 A1 1.84709 -0.00011 0.00000 -0.00049 -0.00049 1.84660 A2 1.94054 0.00004 0.00000 -0.00278 -0.00278 1.93775 A3 1.94066 0.00006 0.00000 -0.00273 -0.00274 1.93792 A4 1.91087 0.00001 0.00000 0.00216 0.00216 1.91303 A5 1.91057 0.00001 0.00000 0.00221 0.00221 1.91278 A6 1.91289 -0.00001 0.00000 0.00171 0.00170 1.91460 A7 2.06203 -0.00155 0.00000 0.01174 0.01174 2.07376 A8 2.17609 -0.00033 0.00000 0.01023 0.01022 2.18632 A9 2.02613 -0.00100 0.00000 -0.00387 -0.00388 2.02226 A10 2.08096 0.00133 0.00000 -0.00637 -0.00637 2.07458 A11 2.08984 -0.00069 0.00000 0.00322 0.00320 2.09304 A12 2.11586 0.00023 0.00000 -0.00376 -0.00376 2.11210 A13 2.07748 0.00046 0.00000 0.00051 0.00051 2.07799 A14 2.12998 -0.00042 0.00000 0.00022 0.00020 2.13019 A15 2.06010 0.00016 0.00000 -0.00213 -0.00213 2.05797 A16 2.09270 0.00028 0.00000 0.00211 0.00211 2.09480 A17 2.13296 -0.00013 0.00000 0.02304 0.02302 2.15598 A18 2.04147 0.00103 0.00000 -0.00025 -0.00029 2.04118 A19 2.10717 -0.00089 0.00000 -0.02205 -0.02208 2.08509 A20 2.12660 -0.00100 0.00000 0.01065 0.01030 2.13690 A21 1.99295 -0.00014 0.00000 -0.00066 -0.00106 1.99189 A22 1.81098 -0.00291 0.00000 -0.04442 -0.04437 1.76661 A23 2.02845 0.00039 0.00000 0.01190 0.01166 2.04011 A24 1.83338 0.00279 0.00000 0.00409 0.00412 1.83750 A25 1.53600 0.00175 0.00000 0.00136 0.00130 1.53730 A26 2.15673 0.00234 0.00000 0.01638 0.01432 2.17105 A27 2.05260 -0.00097 0.00000 0.01452 0.01262 2.06521 A28 1.80712 -0.00077 0.00000 -0.06223 -0.06176 1.74536 A29 2.01520 -0.00058 0.00000 0.00467 0.00308 2.01827 A30 1.63157 -0.00059 0.00000 -0.01660 -0.01631 1.61525 A31 1.58360 -0.00100 0.00000 -0.01735 -0.01711 1.56649 A32 2.15875 0.00187 0.00000 -0.00043 -0.00046 2.15829 A33 2.09665 -0.00161 0.00000 -0.00154 -0.00158 2.09507 A34 2.02766 -0.00026 0.00000 0.00217 0.00216 2.02982 A35 2.12642 -0.00003 0.00000 -0.00164 -0.00164 2.12478 A36 2.08514 -0.00026 0.00000 -0.00089 -0.00092 2.08422 A37 2.07033 0.00032 0.00000 0.00313 0.00310 2.07343 A38 2.09837 0.00004 0.00000 0.00139 0.00139 2.09976 A39 2.10531 -0.00001 0.00000 -0.00087 -0.00088 2.10443 A40 2.07925 -0.00003 0.00000 -0.00038 -0.00039 2.07886 A41 2.08847 -0.00008 0.00000 -0.00179 -0.00179 2.08667 A42 2.09695 0.00045 0.00000 0.00107 0.00107 2.09802 A43 2.09772 -0.00037 0.00000 0.00074 0.00074 2.09845 A44 2.09029 0.00008 0.00000 0.00146 0.00146 2.09175 A45 2.08390 -0.00006 0.00000 -0.00096 -0.00096 2.08294 A46 2.10893 -0.00002 0.00000 -0.00046 -0.00046 2.10847 A47 2.13493 0.00025 0.00000 -0.00164 -0.00164 2.13329 A48 2.06895 -0.00023 0.00000 0.00017 0.00017 2.06912 A49 2.07924 -0.00002 0.00000 0.00146 0.00146 2.08070 A50 2.08478 -0.00009 0.00000 -0.00245 -0.00245 2.08233 A51 2.08161 -0.00004 0.00000 0.00108 0.00108 2.08268 A52 2.11680 0.00013 0.00000 0.00137 0.00137 2.11817 A53 2.12534 -0.00048 0.00000 0.00089 0.00086 2.12620 A54 2.08131 0.00055 0.00000 -0.00136 -0.00139 2.07992 A55 2.07620 -0.00006 0.00000 0.00077 0.00075 2.07695 A56 2.09876 -0.00077 0.00000 0.00225 0.00224 2.10100 A57 2.07582 0.00045 0.00000 -0.00346 -0.00346 2.07236 A58 2.10859 0.00032 0.00000 0.00124 0.00123 2.10982 A59 1.90322 -0.00588 0.00000 -0.00489 -0.00489 1.89834 A60 1.81777 0.00211 0.00000 -0.01517 -0.01517 1.80259 A61 3.18721 -0.00106 0.00000 0.00015 0.00017 3.18737 A62 3.02117 0.00074 0.00000 -0.00965 -0.00963 3.01154 D1 -3.13660 0.00001 0.00000 0.00278 0.00278 -3.13382 D2 -1.06318 -0.00002 0.00000 0.00358 0.00358 -1.05960 D3 1.07347 0.00004 0.00000 0.00189 0.00189 1.07535 D4 -0.00833 -0.00003 0.00000 -0.00339 -0.00340 -0.01173 D5 3.13583 0.00004 0.00000 0.00235 0.00236 3.13819 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0.00000 -0.27239 -0.27241 2.04516 D25 -2.94268 -0.00181 0.00000 -0.23298 -0.23302 3.10748 D26 0.75528 -0.00056 0.00000 -0.27749 -0.27744 0.47784 D27 -0.88631 -0.00114 0.00000 -0.25807 -0.25810 -1.14441 D28 -0.00738 -0.00011 0.00000 -0.00985 -0.00988 -0.01726 D29 -3.12053 -0.00051 0.00000 -0.02206 -0.02211 3.14054 D30 -3.08984 -0.00039 0.00000 -0.02431 -0.02415 -3.11399 D31 0.08019 -0.00079 0.00000 -0.03652 -0.03638 0.04381 D32 -2.99228 0.00034 0.00000 0.01486 0.01501 -2.97727 D33 0.52759 -0.00194 0.00000 -0.09634 -0.09672 0.43087 D34 -1.18447 -0.00002 0.00000 -0.04561 -0.04568 -1.23016 D35 -0.41758 -0.00110 0.00000 0.05650 0.05682 -0.36076 D36 3.10229 -0.00338 0.00000 -0.05470 -0.05491 3.04738 D37 1.39023 -0.00146 0.00000 -0.00396 -0.00388 1.38636 D38 1.24558 0.00250 0.00000 0.06395 0.06425 1.30982 D39 -1.51774 0.00022 0.00000 -0.04724 -0.04748 -1.56522 D40 3.05339 0.00213 0.00000 0.00349 0.00355 3.05694 D41 1.29034 0.00030 0.00000 0.02135 0.02129 1.31163 D42 -2.74264 -0.00096 0.00000 0.01179 0.01194 -2.73071 D43 -0.70682 0.00021 0.00000 0.02494 0.02486 -0.68196 D44 -0.00010 0.00068 0.00000 -0.06004 -0.06005 -0.06015 D45 3.12387 0.00068 0.00000 -0.04613 -0.04615 3.07772 D46 2.77056 0.00282 0.00000 0.05088 0.05078 2.82134 D47 -0.38865 0.00283 0.00000 0.06479 0.06468 -0.32397 D48 -1.89863 0.00138 0.00000 0.02403 0.02416 -1.87447 D49 1.22534 0.00138 0.00000 0.03794 0.03806 1.26339 D50 -0.38025 -0.00104 0.00000 0.24974 0.24955 -0.13069 D51 1.82071 0.00104 0.00000 0.24419 0.24484 2.06555 D52 -2.44765 0.00041 0.00000 0.24804 0.24757 -2.20008 D53 3.10432 -0.00005 0.00000 0.01109 0.01110 3.11542 D54 -0.09266 0.00044 0.00000 0.02417 0.02417 -0.06850 D55 -0.02029 -0.00004 0.00000 -0.00228 -0.00229 -0.02258 D56 3.06591 0.00044 0.00000 0.01080 0.01078 3.07669 D57 -3.10750 0.00005 0.00000 -0.00818 -0.00819 -3.11569 D58 0.02154 0.00010 0.00000 -0.00930 -0.00931 0.01223 D59 0.01776 0.00008 0.00000 0.00469 0.00469 0.02245 D60 -3.13639 0.00012 0.00000 0.00357 0.00357 -3.13282 D61 0.00683 -0.00001 0.00000 -0.00093 -0.00093 0.00590 D62 3.12379 0.00016 0.00000 0.00578 0.00578 3.12957 D63 -3.07982 -0.00047 0.00000 -0.01379 -0.01380 -3.09362 D64 0.03713 -0.00030 0.00000 -0.00707 -0.00709 0.03005 D65 0.01024 0.00003 0.00000 0.00195 0.00194 0.01219 D66 3.14110 0.00004 0.00000 0.00330 0.00330 -3.13878 D67 -3.10708 -0.00013 0.00000 -0.00466 -0.00466 -3.11174 D68 0.02378 -0.00013 0.00000 -0.00330 -0.00330 0.02048 D69 -0.01276 -0.00000 0.00000 0.00038 0.00038 -0.01238 D70 3.14040 -0.00012 0.00000 -0.00411 -0.00410 3.13630 D71 3.13957 -0.00001 0.00000 -0.00098 -0.00098 3.13859 D72 0.00955 -0.00013 0.00000 -0.00547 -0.00546 0.00408 D73 -3.13590 0.00002 0.00000 -0.00088 -0.00088 -3.13678 D74 0.00611 0.00009 0.00000 0.00026 0.00026 0.00637 D75 -0.00510 0.00003 0.00000 0.00047 0.00047 -0.00463 D76 3.13691 0.00009 0.00000 0.00161 0.00161 3.13853 D77 -0.00172 -0.00006 0.00000 -0.00378 -0.00378 -0.00550 D78 -3.13069 -0.00010 0.00000 -0.00264 -0.00264 -3.13333 D79 3.12813 0.00006 0.00000 0.00077 0.00077 3.12891 D80 -0.00083 0.00002 0.00000 0.00191 0.00191 0.00107 D81 0.00577 -0.00012 0.00000 -0.00221 -0.00219 0.00358 D82 -3.12858 -0.00019 0.00000 -0.00629 -0.00629 -3.13487 D83 3.11900 0.00029 0.00000 0.00993 0.00999 3.12899 D84 -0.01535 0.00022 0.00000 0.00585 0.00588 -0.00946 Item Value Threshold Converged? Maximum Force 0.014168 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.883574 0.001800 NO RMS Displacement 0.194995 0.001200 NO Predicted change in Energy=-5.605437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.969087 -1.112482 -0.149335 2 8 0 -6.299129 0.068188 0.296548 3 6 0 -4.979995 0.134349 0.186572 4 6 0 -4.162768 -0.873749 -0.325787 5 6 0 -2.782559 -0.686142 -0.387362 6 6 0 -2.175733 0.495271 0.041968 7 6 0 -0.715263 0.716201 0.022500 8 6 0 0.183052 -0.247130 -0.448426 9 6 0 1.590081 -0.162654 -0.313121 10 6 0 2.264433 0.957899 0.261818 11 6 0 3.627854 0.985351 0.401042 12 6 0 4.408495 -0.103651 -0.032207 13 6 0 3.780377 -1.217070 -0.623999 14 6 0 2.417533 -1.238509 -0.760009 15 1 0 1.944176 -2.103936 -1.209918 16 1 0 4.383205 -2.048713 -0.959701 17 7 0 5.804037 -0.074763 0.114441 18 8 0 6.481796 -1.049367 -0.281101 19 8 0 6.347184 0.928936 0.641983 20 1 0 4.119549 1.847616 0.828585 21 1 0 1.692692 1.825375 0.561313 22 1 0 -0.176818 -0.982002 -1.161113 23 1 0 -0.358062 1.380755 0.798219 24 6 0 -3.019449 1.491052 0.567653 25 6 0 -4.386840 1.322604 0.639147 26 1 0 -5.022933 2.102089 1.041205 27 1 0 -2.586018 2.422597 0.912713 28 1 0 -2.177079 -1.500212 -0.762831 29 1 0 -4.581227 -1.809282 -0.668976 30 1 0 -8.026853 -0.937980 0.029471 31 1 0 -6.800231 -1.279967 -1.215705 32 1 0 -6.641132 -1.987134 0.417271 33 8 0 -0.567349 2.270811 -1.282361 34 1 0 -0.851117 3.067599 -0.843366 35 1 0 0.029352 -1.651977 1.064195 36 8 0 0.010747 -2.388321 1.680377 37 1 0 -0.525189 -2.054573 2.407915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428858 0.000000 3 C 2.371478 1.325363 0.000000 4 C 2.821977 2.416316 1.395218 0.000000 5 C 4.214907 3.661013 2.414815 1.394262 0.000000 6 C 5.059418 4.153265 2.831089 2.440854 1.395815 7 C 6.517969 5.628018 4.307367 3.812419 2.531455 8 C 7.210505 6.532464 5.215918 4.392476 2.998551 9 C 8.613267 7.916099 6.595742 5.796645 4.404490 10 C 9.471717 8.609727 7.291477 6.708885 5.347563 11 C 10.816606 9.969809 8.652471 8.042283 6.671496 12 C 11.422821 10.714048 9.394054 8.610795 7.223343 13 C 10.760447 10.202732 8.900982 7.956152 6.588627 14 C 9.407308 8.877161 7.583151 6.604693 5.242608 15 H 9.030730 8.656769 7.409740 6.292044 5.002875 16 H 11.419621 10.962285 9.682418 8.649627 7.316580 17 N 12.817922 12.105380 10.786300 10.008466 8.622947 18 O 13.451677 12.842690 11.532241 10.646107 9.272082 19 O 13.495060 12.680278 11.364144 10.707257 9.328464 20 H 11.518522 10.582924 9.281658 8.794042 7.452352 21 H 9.174009 8.187003 6.893820 6.508351 5.218771 22 H 6.868452 6.380468 5.112045 4.073977 2.734248 23 H 7.128797 6.104981 4.825962 4.563109 3.399390 24 C 4.784569 3.585295 2.414458 2.774472 2.389214 25 C 3.635842 2.312527 1.403070 2.409413 2.768122 26 H 3.941874 2.513950 2.145750 3.385877 3.851534 27 H 5.730272 4.439605 3.390351 3.858227 3.375364 28 H 4.846654 4.535798 3.380754 2.127540 1.081801 29 H 2.541148 2.721823 2.160713 1.080791 2.139149 30 H 1.086872 2.017110 3.233870 3.880912 5.266858 31 H 1.092569 2.086991 2.698134 2.813037 4.144933 32 H 1.092526 2.087076 2.704309 2.816744 4.150735 33 O 7.328892 6.340174 5.117976 4.871378 3.801545 34 H 7.442064 6.322714 5.168401 5.173891 4.246055 35 H 7.123333 6.602873 5.390246 4.484592 3.308580 36 O 7.327598 6.911148 5.788163 4.872048 3.869821 37 H 6.996491 6.504027 5.437927 4.701006 3.844723 6 7 8 9 10 6 C 0.000000 7 C 1.477214 0.000000 8 C 2.521014 1.398838 0.000000 9 C 3.839311 2.489908 1.416042 0.000000 10 C 4.469612 2.999047 2.507726 1.428617 0.000000 11 C 5.835300 4.367882 3.755964 2.445498 1.370785 12 C 6.611828 5.189224 4.248317 2.832993 2.410465 13 C 6.233046 4.936221 3.729927 2.450680 2.795219 14 C 4.974661 3.774602 2.464310 1.428933 2.427299 15 H 5.029587 4.067511 2.670048 2.167534 3.412244 16 H 7.105973 5.882503 4.598738 3.431737 3.875696 17 N 8.000432 6.567750 5.651725 4.236502 3.690109 18 O 8.800176 7.416675 6.351832 4.971535 4.702131 19 O 8.555010 7.092755 6.369352 4.973311 4.100515 20 H 6.486769 5.030435 4.638397 3.426790 2.134075 21 H 4.123543 2.705335 2.755697 2.174264 1.081248 22 H 2.761413 2.138868 1.085112 2.124231 3.427486 23 H 2.158686 1.082111 2.120598 2.722582 2.709984 24 C 1.407047 2.491357 3.782817 4.975769 5.319511 25 C 2.435180 3.772063 4.952857 6.231886 6.671943 26 H 3.418609 4.638369 5.902551 7.120058 7.417703 27 H 2.154325 2.684025 4.080183 5.062213 5.108413 28 H 2.151664 2.768779 2.690592 4.022785 5.178731 29 H 3.406290 4.669248 5.018696 6.397113 7.442226 30 H 6.024116 7.496380 8.252769 9.654218 10.467039 31 H 5.110694 6.522628 7.100824 8.512366 9.453002 32 H 5.122790 6.525319 7.095529 8.462569 9.381177 33 O 2.737387 2.035032 2.756552 3.393477 3.482416 34 H 3.025772 2.509433 3.494698 4.083521 3.921596 35 H 3.243150 2.692182 2.070082 2.559484 3.528576 36 O 3.972427 3.593564 3.024266 3.379633 4.276517 37 H 3.850157 3.661082 3.453569 3.931636 4.632787 11 12 13 14 15 11 C 0.000000 12 C 1.408202 0.000000 13 C 2.434057 1.408705 0.000000 14 C 2.785402 2.404480 1.369781 0.000000 15 H 3.869581 3.385411 2.121666 1.084182 0.000000 16 H 3.409945 2.155029 1.080615 2.135456 2.452452 17 N 2.437572 1.403523 2.438311 3.686105 4.557411 18 O 3.570769 2.292358 2.728254 4.096750 4.750244 19 O 2.730567 2.297669 3.577227 4.701654 5.658121 20 H 1.080768 2.152185 3.408422 3.865832 4.950001 21 H 2.115697 3.383636 3.875547 3.414479 4.317405 22 H 4.559203 4.803231 4.000393 2.637677 2.399944 23 H 4.025123 5.060942 5.089015 4.122201 4.634219 24 C 6.668593 7.620845 7.415632 6.226875 6.381322 25 C 8.025319 8.935483 8.645746 7.403812 7.432495 26 H 8.746029 9.745221 9.554475 8.352515 8.443862 27 H 6.398413 7.496534 7.492639 6.421621 6.746682 28 H 6.421049 6.771557 5.965796 4.602061 4.189166 29 H 8.737501 9.172227 8.382670 7.022586 6.554412 30 H 11.818183 12.463458 11.828592 10.478492 10.115184 31 H 10.793076 11.332251 10.597327 9.229115 8.783143 32 H 10.690556 11.218012 10.501671 9.165470 8.738930 33 O 4.699572 5.653316 5.612618 4.636561 5.044940 34 H 5.093670 6.195024 6.313259 5.406809 5.890059 35 H 4.510486 4.772452 4.136342 3.033494 3.007060 36 O 5.108994 5.243362 4.570786 3.615269 3.488958 37 H 5.524170 5.839652 5.332149 4.400150 4.380516 16 17 18 19 20 16 H 0.000000 17 N 2.658764 0.000000 18 O 2.421420 1.251266 0.000000 19 O 3.910115 1.257267 2.187211 0.000000 20 H 4.295214 2.653873 3.899248 2.416848 0.000000 21 H 4.955895 4.551194 5.648834 4.740718 2.441631 22 H 4.687456 6.182293 6.716853 7.033168 5.515833 23 H 6.109922 6.368480 7.338535 6.722267 4.501986 24 C 8.346379 8.972797 9.871565 9.383780 7.152658 25 C 9.530781 10.299608 11.162454 10.741241 8.524681 26 H 10.474169 11.082457 12.001624 11.437449 9.148494 27 H 8.489324 8.790169 9.782893 9.061259 6.730699 28 H 6.586117 8.154736 8.683977 8.974259 7.306715 29 H 8.972340 10.558219 11.095873 11.342249 9.556102 30 H 12.498869 13.858061 14.512400 14.507704 12.487322 31 H 11.212749 12.731432 13.316866 13.460489 11.541338 32 H 11.110168 12.594884 13.174915 13.313539 11.430955 33 O 6.578023 6.931618 7.855989 7.301678 5.157732 34 H 7.320403 7.421785 8.428355 7.654781 5.384356 35 H 4.817633 6.061074 6.618685 6.837717 5.388170 36 O 5.118958 6.431711 6.893089 7.227233 5.962463 37 H 5.952580 7.017035 7.572259 7.697361 6.268570 21 22 23 24 25 21 H 0.000000 22 H 3.787240 0.000000 23 H 2.111730 3.074810 0.000000 24 C 4.723991 4.145502 2.673632 0.000000 25 C 6.100783 5.126054 4.032337 1.379581 0.000000 26 H 6.738434 6.151964 4.726562 2.147455 1.083449 27 H 4.334457 4.657928 2.462181 1.083838 2.127859 28 H 5.271434 2.104332 3.747756 3.380449 3.849270 29 H 7.354346 4.508371 5.492187 3.854946 3.399659 30 H 10.118722 7.939929 8.048469 5.591416 4.328006 31 H 9.215784 6.630336 7.255127 5.015298 4.004785 32 H 9.165620 6.729706 7.138961 5.023642 4.010664 33 O 2.950481 3.278416 2.272623 3.169127 4.379475 34 H 3.160254 4.117635 2.404859 3.029544 4.212386 35 H 3.887360 2.333103 3.068924 4.406856 5.341494 36 O 4.672951 3.176000 3.888464 5.046760 5.847555 37 H 4.835591 3.742958 3.797438 4.709497 5.426437 26 27 28 29 30 26 H 0.000000 27 H 2.461258 0.000000 28 H 4.932545 4.285220 0.000000 29 H 4.291696 4.938765 2.425749 0.000000 30 H 4.391943 6.455716 5.929899 3.622062 0.000000 31 H 4.437424 5.999894 4.650498 2.345862 1.781016 32 H 4.441802 6.011250 4.643006 2.335546 1.780824 33 O 5.027888 2.986037 4.133008 5.756267 8.225657 34 H 4.678447 2.551416 4.757054 6.142321 8.264242 35 H 6.294373 4.844096 2.868693 4.928090 8.153704 36 O 6.775711 5.520637 3.397732 5.190469 8.332586 37 H 6.274985 5.150505 3.617967 5.096947 7.948505 31 32 33 34 35 31 H 0.000000 32 H 1.786619 0.000000 33 O 7.173652 7.609841 0.000000 34 H 7.377800 7.788698 0.952949 0.000000 35 H 7.209684 6.710157 4.609842 5.166083 0.000000 36 O 7.483659 6.782616 5.551533 6.072821 0.960327 37 H 7.287440 6.432104 5.685848 6.075665 1.508371 36 37 36 O 0.000000 37 H 0.963290 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.942986 -1.121463 -0.302171 2 8 0 -6.283580 0.030559 0.226664 3 6 0 -4.964231 0.111974 0.130346 4 6 0 -4.137215 -0.854374 -0.443107 5 6 0 -2.757892 -0.654679 -0.482550 6 6 0 -2.161514 0.498815 0.029390 7 6 0 -0.702419 0.729410 0.034744 8 6 0 0.205127 -0.194570 -0.493808 9 6 0 1.610687 -0.110859 -0.343578 10 6 0 2.274057 0.972524 0.310003 11 6 0 3.636356 0.998813 0.460011 12 6 0 4.426812 -0.053802 -0.040204 13 6 0 3.809734 -1.128651 -0.709805 14 6 0 2.447953 -1.149154 -0.856198 15 1 0 1.983112 -1.985190 -1.366509 16 1 0 4.420088 -1.932140 -1.096590 17 7 0 5.821174 -0.026385 0.117526 18 8 0 6.507768 -0.968025 -0.338070 19 8 0 6.354407 0.942805 0.715067 20 1 0 4.119696 1.833311 0.947918 21 1 0 1.694786 1.814388 0.663286 22 1 0 -0.145408 -0.881973 -1.256743 23 1 0 -0.354497 1.342397 0.855817 24 6 0 -3.015024 1.451817 0.615130 25 6 0 -4.381717 1.270646 0.665846 26 1 0 -5.025417 2.017428 1.115101 27 1 0 -2.589871 2.360635 1.025008 28 1 0 -2.144748 -1.437942 -0.907812 29 1 0 -4.547382 -1.767207 -0.851284 30 1 0 -8.002982 -0.965813 -0.119216 31 1 0 -6.766259 -1.215762 -1.376220 32 1 0 -6.612958 -2.030264 0.206528 33 8 0 -0.556325 2.369195 -1.161549 34 1 0 -0.848062 3.132891 -0.671885 35 1 0 0.050950 -1.698953 0.919804 36 8 0 0.033217 -2.475202 1.484916 37 1 0 -0.509501 -2.194441 2.229602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9404129 0.0986871 0.0934659 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1538.4444947908 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.16D-06 NBF= 663 NBsUse= 658 1.00D-06 EigRej= 8.86D-07 NBFU= 658 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002709 -0.000674 -0.000422 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= 26036748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2481. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2839 2635. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-14 for 2356 2329. Error on total polarization charges = 0.02414 SCF Done: E(RB3LYP) = -1012.41714738 A.U. after 16 cycles NFock= 16 Conv=0.88D-08 -V/T= 2.0038 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001383325 -0.000496261 -0.000109309 2 8 -0.027159036 -0.003143818 0.001410092 3 6 0.025337054 0.003441098 -0.001030006 4 6 0.001530890 -0.000815209 -0.000703698 5 6 -0.000093543 -0.000100987 -0.000658266 6 6 0.000672020 0.001153208 0.002322072 7 6 -0.001569181 0.009136929 -0.006341451 8 6 0.001764330 0.003880801 -0.006118762 9 6 0.001863394 0.000041250 0.000438426 10 6 0.000179252 -0.000830703 0.000759262 11 6 -0.000037180 0.000025576 0.000063692 12 6 -0.004256844 0.000196799 -0.000327640 13 6 -0.000044369 -0.000147226 0.000216820 14 6 -0.000337005 0.000960044 -0.001087311 15 1 0.000016874 0.000118761 -0.000132487 16 1 -0.000032611 0.000048785 -0.000063074 17 7 0.006369144 0.003512052 0.002310241 18 8 0.000199500 0.001112974 0.000474236 19 8 -0.002058274 -0.004833932 -0.002471155 20 1 -0.000001795 -0.000019583 -0.000055101 21 1 -0.000089761 -0.000556532 0.000429310 22 1 -0.000549781 -0.002937788 0.003247406 23 1 -0.000866299 -0.000824210 0.000659346 24 6 0.000476123 -0.000043224 0.000069757 25 6 0.001725337 0.001032772 -0.000012783 26 1 -0.000028028 -0.000066046 0.000090862 27 1 0.000124555 -0.000084229 0.000402505 28 1 -0.000180197 -0.000140544 -0.000601508 29 1 0.000077481 -0.000048797 0.000001430 30 1 -0.000004266 -0.000112349 -0.000041114 31 1 0.000092596 0.000193815 0.000117967 32 1 0.000094048 0.000189700 0.000053605 33 8 0.004300452 -0.017454705 -0.005808372 34 1 -0.005489568 0.010368018 0.009288496 35 1 0.001712830 0.010926915 -0.011548907 36 8 -0.001503048 -0.011958422 0.012310729 37 1 -0.000851770 -0.001724932 0.002444690 ------------------------------------------------------------------- Cartesian Forces: Max 0.027159036 RMS 0.005101068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028514391 RMS 0.003036835 Search for a saddle point. Step number 15 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05173 -0.00661 -0.00325 0.00103 0.00139 Eigenvalues --- 0.00412 0.00510 0.00883 0.01139 0.01207 Eigenvalues --- 0.01416 0.01524 0.01610 0.01673 0.01722 Eigenvalues --- 0.01732 0.01892 0.02043 0.02097 0.02189 Eigenvalues --- 0.02244 0.02331 0.02469 0.02592 0.02628 Eigenvalues --- 0.02667 0.02682 0.02713 0.02864 0.03243 Eigenvalues --- 0.04270 0.04950 0.05502 0.06240 0.06473 Eigenvalues --- 0.07085 0.07375 0.07430 0.07983 0.08411 Eigenvalues --- 0.08491 0.09661 0.10047 0.10398 0.10699 Eigenvalues --- 0.10957 0.11139 0.11316 0.11717 0.11834 Eigenvalues --- 0.12169 0.12662 0.13062 0.14817 0.15205 Eigenvalues --- 0.15608 0.15688 0.16743 0.17110 0.17754 Eigenvalues --- 0.18841 0.19014 0.19283 0.19760 0.20285 Eigenvalues --- 0.21239 0.22783 0.23953 0.24020 0.26073 Eigenvalues --- 0.27070 0.27862 0.28587 0.28686 0.29037 Eigenvalues --- 0.29646 0.32425 0.32806 0.33057 0.33483 Eigenvalues --- 0.33800 0.33839 0.34391 0.34631 0.34750 Eigenvalues --- 0.34822 0.35074 0.35236 0.35659 0.36051 Eigenvalues --- 0.36435 0.38324 0.38465 0.38998 0.40379 Eigenvalues --- 0.40631 0.41874 0.42520 0.42962 0.43483 Eigenvalues --- 0.43617 0.45165 0.47905 0.48352 0.52459 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D27 D24 1 0.84272 -0.18010 -0.17528 0.15643 0.15062 R14 D25 D22 D36 D37 1 -0.12964 0.11625 0.11043 0.09673 0.09207 RFO step: Lambda0=2.962319080D-03 Lambda=-1.48699261D-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)= 0.12051011 RMS(Int)= 0.00544739 Iteration 2 RMS(Cart)= 0.01502636 RMS(Int)= 0.00024095 Iteration 3 RMS(Cart)= 0.00010433 RMS(Int)= 0.00023636 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70015 0.00073 0.00000 -0.00598 -0.00598 2.69417 R2 2.05389 -0.00002 0.00000 0.00114 0.00114 2.05503 R3 2.06466 -0.00013 0.00000 0.00051 0.00051 2.06516 R4 2.06458 -0.00010 0.00000 0.00051 0.00051 2.06508 R5 2.50457 0.02851 0.00000 0.14089 0.14089 2.64547 R6 2.63658 0.00171 0.00000 -0.00409 -0.00409 2.63248 R7 2.65142 0.00179 0.00000 -0.00507 -0.00507 2.64635 R8 2.63477 -0.00055 0.00000 -0.00223 -0.00223 2.63254 R9 2.04240 0.00001 0.00000 -0.00021 -0.00021 2.04219 R10 2.63771 0.00027 0.00000 0.00308 0.00308 2.64079 R11 2.04431 0.00021 0.00000 0.00156 0.00156 2.04587 R12 2.79153 -0.00140 0.00000 -0.02167 -0.02167 2.76986 R13 2.65893 -0.00026 0.00000 0.00036 0.00036 2.65930 R14 2.64342 0.00270 0.00000 -0.02569 -0.02569 2.61773 R15 2.04489 -0.00032 0.00000 -0.00610 -0.00610 2.03880 R16 3.84565 -0.00772 0.00000 0.19557 0.19557 4.04122 R17 2.67593 0.00179 0.00000 0.01954 0.01954 2.69547 R18 2.05056 0.00004 0.00000 -0.00128 -0.00128 2.04929 R19 3.91189 0.00427 0.00000 0.03847 0.03847 3.95035 R20 2.69969 -0.00046 0.00000 -0.00956 -0.00956 2.69014 R21 2.70029 -0.00051 0.00000 -0.00983 -0.00983 2.69046 R22 2.59041 0.00012 0.00000 0.00470 0.00471 2.59512 R23 2.04326 -0.00028 0.00000 -0.00015 -0.00015 2.04312 R24 2.66112 0.00004 0.00000 -0.00754 -0.00754 2.65358 R25 2.04235 -0.00004 0.00000 -0.00024 -0.00024 2.04211 R26 2.66207 -0.00003 0.00000 -0.00879 -0.00879 2.65327 R27 2.65227 0.00451 0.00000 0.03686 0.03686 2.68913 R28 2.58851 0.00003 0.00000 0.00586 0.00586 2.59437 R29 2.04207 -0.00004 0.00000 -0.00031 -0.00031 2.04176 R30 2.04881 -0.00005 0.00000 -0.00014 -0.00014 2.04866 R31 2.36455 -0.00091 0.00000 -0.01129 -0.01129 2.35326 R32 2.37589 -0.00579 0.00000 -0.02164 -0.02164 2.35426 R33 2.60703 0.00023 0.00000 0.00093 0.00093 2.60796 R34 2.04816 0.00011 0.00000 0.00142 0.00142 2.04958 R35 2.04742 0.00000 0.00000 -0.00063 -0.00063 2.04679 R36 1.80081 0.01457 0.00000 0.02710 0.02710 1.82791 R37 1.81476 0.02000 0.00000 0.08236 0.08236 1.89712 R38 1.82035 0.00173 0.00000 -0.00170 -0.00170 1.81866 A1 1.84660 0.00030 0.00000 -0.00069 -0.00069 1.84590 A2 1.93775 -0.00030 0.00000 0.00366 0.00365 1.94141 A3 1.93792 -0.00029 0.00000 0.00390 0.00389 1.94181 A4 1.91303 0.00006 0.00000 -0.00283 -0.00283 1.91020 A5 1.91278 0.00006 0.00000 -0.00291 -0.00291 1.90987 A6 1.91460 0.00018 0.00000 -0.00128 -0.00129 1.91331 A7 2.07376 0.00200 0.00000 -0.01526 -0.01526 2.05850 A8 2.18632 -0.00120 0.00000 -0.01758 -0.01758 2.16874 A9 2.02226 0.00218 0.00000 0.00183 0.00182 2.02408 A10 2.07458 -0.00098 0.00000 0.01575 0.01576 2.09034 A11 2.09304 0.00042 0.00000 -0.00695 -0.00694 2.08610 A12 2.11210 -0.00012 0.00000 0.00287 0.00286 2.11496 A13 2.07799 -0.00030 0.00000 0.00406 0.00405 2.08204 A14 2.13019 -0.00006 0.00000 -0.00328 -0.00326 2.12692 A15 2.05797 -0.00029 0.00000 0.00114 0.00114 2.05911 A16 2.09480 0.00035 0.00000 0.00212 0.00211 2.09692 A17 2.15598 -0.00037 0.00000 0.00756 0.00748 2.16346 A18 2.04118 0.00050 0.00000 0.00512 0.00507 2.04625 A19 2.08509 -0.00012 0.00000 -0.01179 -0.01187 2.07322 A20 2.13690 0.00075 0.00000 0.02341 0.02272 2.15962 A21 1.99189 -0.00076 0.00000 -0.00331 -0.00520 1.98669 A22 1.76661 -0.00185 0.00000 -0.03929 -0.03928 1.72733 A23 2.04011 -0.00031 0.00000 0.01659 0.01595 2.05606 A24 1.83750 0.00164 0.00000 0.01842 0.01888 1.85637 A25 1.53730 0.00068 0.00000 -0.05922 -0.05938 1.47792 A26 2.17105 0.00099 0.00000 0.00745 0.00701 2.17805 A27 2.06521 -0.00024 0.00000 0.01105 0.00991 2.07513 A28 1.74536 -0.00079 0.00000 -0.05087 -0.05068 1.69468 A29 2.01827 -0.00039 0.00000 -0.00343 -0.00386 2.01441 A30 1.61525 0.00019 0.00000 0.01828 0.01839 1.63364 A31 1.56649 -0.00083 0.00000 -0.02638 -0.02623 1.54026 A32 2.15829 0.00092 0.00000 -0.00256 -0.00257 2.15572 A33 2.09507 -0.00077 0.00000 -0.00326 -0.00327 2.09180 A34 2.02982 -0.00015 0.00000 0.00584 0.00584 2.03566 A35 2.12478 0.00020 0.00000 -0.00162 -0.00163 2.12315 A36 2.08422 -0.00031 0.00000 0.00223 0.00221 2.08643 A37 2.07343 0.00012 0.00000 -0.00023 -0.00025 2.07319 A38 2.09976 -0.00003 0.00000 -0.00531 -0.00531 2.09445 A39 2.10443 0.00003 0.00000 0.00167 0.00167 2.10609 A40 2.07886 0.00000 0.00000 0.00369 0.00369 2.08255 A41 2.08667 -0.00026 0.00000 0.00815 0.00815 2.09483 A42 2.09802 0.00020 0.00000 -0.00465 -0.00465 2.09337 A43 2.09845 0.00006 0.00000 -0.00350 -0.00350 2.09495 A44 2.09175 0.00002 0.00000 -0.00473 -0.00473 2.08702 A45 2.08294 0.00001 0.00000 0.00331 0.00330 2.08625 A46 2.10847 -0.00003 0.00000 0.00145 0.00145 2.10992 A47 2.13329 0.00022 0.00000 -0.00237 -0.00237 2.13093 A48 2.06912 -0.00013 0.00000 0.00304 0.00304 2.07216 A49 2.08070 -0.00009 0.00000 -0.00065 -0.00066 2.08004 A50 2.08233 0.00090 0.00000 -0.00530 -0.00530 2.07704 A51 2.08268 0.00013 0.00000 -0.00260 -0.00260 2.08008 A52 2.11817 -0.00104 0.00000 0.00790 0.00790 2.12606 A53 2.12620 -0.00005 0.00000 -0.00062 -0.00061 2.12559 A54 2.07992 -0.00002 0.00000 -0.00412 -0.00413 2.07579 A55 2.07695 0.00007 0.00000 0.00478 0.00478 2.08172 A56 2.10100 0.00017 0.00000 -0.01008 -0.01007 2.09093 A57 2.07236 -0.00013 0.00000 0.00560 0.00559 2.07795 A58 2.10982 -0.00004 0.00000 0.00448 0.00448 2.11430 A59 1.89834 -0.00593 0.00000 -0.06030 -0.06030 1.83803 A60 1.80259 0.00468 0.00000 0.02452 0.02452 1.82712 A61 3.18737 -0.00087 0.00000 -0.01158 -0.01159 3.17578 A62 3.01154 0.00085 0.00000 -0.01099 -0.01102 3.00052 D1 -3.13382 -0.00000 0.00000 0.00278 0.00278 -3.13103 D2 -1.05960 0.00009 0.00000 0.00095 0.00094 -1.05866 D3 1.07535 -0.00009 0.00000 0.00459 0.00460 1.07995 D4 -0.01173 0.00002 0.00000 -0.00593 -0.00593 -0.01766 D5 3.13819 -0.00005 0.00000 -0.00571 -0.00571 3.13247 D6 -3.13904 -0.00003 0.00000 -0.00144 -0.00145 -3.14049 D7 -0.00908 0.00002 0.00000 -0.00376 -0.00375 -0.01284 D8 -0.00600 0.00005 0.00000 -0.00173 -0.00174 -0.00775 D9 3.12395 0.00010 0.00000 -0.00405 -0.00404 3.11991 D10 -3.14100 0.00005 0.00000 0.00285 0.00283 -3.13817 D11 -0.00248 0.00010 0.00000 0.00427 0.00428 0.00180 D12 0.00835 -0.00001 0.00000 0.00321 0.00321 0.01156 D13 -3.13631 0.00004 0.00000 0.00463 0.00465 -3.13166 D14 -0.00843 -0.00003 0.00000 -0.00133 -0.00131 -0.00974 D15 3.11025 0.00030 0.00000 -0.00179 -0.00175 3.10850 D16 -3.13861 -0.00008 0.00000 0.00095 0.00095 -3.13766 D17 -0.01993 0.00025 0.00000 0.00049 0.00051 -0.01942 D18 3.11442 0.00031 0.00000 0.02482 0.02496 3.13938 D19 0.01969 -0.00001 0.00000 0.00281 0.00279 0.02248 D20 -0.00378 -0.00002 0.00000 0.02530 0.02542 0.02163 D21 -3.09852 -0.00034 0.00000 0.00330 0.00325 -3.09527 D22 0.01386 -0.00166 0.00000 -0.17400 -0.17392 -0.16006 D23 -2.61578 -0.00087 0.00000 -0.25416 -0.25388 -2.86966 D24 2.04516 -0.00062 0.00000 -0.16921 -0.16949 1.87567 D25 3.10748 -0.00132 0.00000 -0.15102 -0.15099 2.95649 D26 0.47784 -0.00053 0.00000 -0.23119 -0.23095 0.24688 D27 -1.14441 -0.00028 0.00000 -0.14623 -0.14657 -1.29097 D28 -0.01726 0.00005 0.00000 -0.00130 -0.00129 -0.01855 D29 3.14054 -0.00012 0.00000 -0.00430 -0.00430 3.13624 D30 -3.11399 -0.00024 0.00000 -0.02289 -0.02279 -3.13678 D31 0.04381 -0.00041 0.00000 -0.02589 -0.02580 0.01801 D32 -2.97727 0.00056 0.00000 -0.00833 -0.00832 -2.98559 D33 0.43087 -0.00095 0.00000 -0.07663 -0.07694 0.35393 D34 -1.23016 0.00051 0.00000 -0.02022 -0.02030 -1.25046 D35 -0.36076 -0.00036 0.00000 0.06858 0.06897 -0.29179 D36 3.04738 -0.00187 0.00000 0.00029 0.00035 3.04773 D37 1.38636 -0.00041 0.00000 0.05669 0.05699 1.44334 D38 1.30982 0.00122 0.00000 0.01474 0.01476 1.32458 D39 -1.56522 -0.00029 0.00000 -0.05356 -0.05386 -1.61909 D40 3.05694 0.00118 0.00000 0.00285 0.00277 3.05971 D41 1.31163 -0.00081 0.00000 -0.04482 -0.04389 1.26774 D42 -2.73071 -0.00013 0.00000 -0.02940 -0.02938 -2.76009 D43 -0.68196 -0.00008 0.00000 -0.02739 -0.02834 -0.71030 D44 -0.06015 0.00074 0.00000 0.00463 0.00477 -0.05538 D45 3.07772 0.00063 0.00000 0.01055 0.01067 3.08839 D46 2.82134 0.00222 0.00000 0.07322 0.07309 2.89444 D47 -0.32397 0.00212 0.00000 0.07913 0.07899 -0.24498 D48 -1.87447 0.00137 0.00000 0.05254 0.05256 -1.82192 D49 1.26339 0.00126 0.00000 0.05845 0.05845 1.32185 D50 -0.13069 -0.00037 0.00000 0.04458 0.04530 -0.08539 D51 2.06555 0.00058 0.00000 0.04886 0.04893 2.11448 D52 -2.20008 0.00016 0.00000 0.04433 0.04354 -2.15653 D53 3.11542 -0.00007 0.00000 0.00419 0.00420 3.11962 D54 -0.06850 0.00023 0.00000 0.01486 0.01487 -0.05363 D55 -0.02258 0.00003 0.00000 -0.00150 -0.00150 -0.02408 D56 3.07669 0.00033 0.00000 0.00917 0.00917 3.08586 D57 -3.11569 0.00007 0.00000 -0.00281 -0.00281 -3.11850 D58 0.01223 0.00014 0.00000 -0.00077 -0.00077 0.01147 D59 0.02245 -0.00002 0.00000 0.00267 0.00267 0.02512 D60 -3.13282 0.00005 0.00000 0.00471 0.00472 -3.12810 D61 0.00590 0.00000 0.00000 0.00015 0.00015 0.00605 D62 3.12957 0.00004 0.00000 0.00357 0.00357 3.13314 D63 -3.09362 -0.00029 0.00000 -0.01051 -0.01050 -3.10413 D64 0.03005 -0.00025 0.00000 -0.00709 -0.00708 0.02296 D65 0.01219 -0.00004 0.00000 0.00014 0.00014 0.01233 D66 -3.13878 -0.00002 0.00000 0.00068 0.00068 -3.13809 D67 -3.11174 -0.00007 0.00000 -0.00321 -0.00321 -3.11496 D68 0.02048 -0.00006 0.00000 -0.00267 -0.00267 0.01780 D69 -0.01238 0.00004 0.00000 0.00099 0.00099 -0.01138 D70 3.13630 -0.00003 0.00000 -0.00290 -0.00290 3.13340 D71 3.13859 0.00002 0.00000 0.00046 0.00046 3.13905 D72 0.00408 -0.00004 0.00000 -0.00344 -0.00344 0.00065 D73 -3.13678 0.00005 0.00000 0.00118 0.00118 -3.13560 D74 0.00637 0.00001 0.00000 0.00120 0.00120 0.00758 D75 -0.00463 0.00006 0.00000 0.00178 0.00178 -0.00284 D76 3.13853 0.00002 0.00000 0.00181 0.00181 3.14034 D77 -0.00550 -0.00001 0.00000 -0.00245 -0.00245 -0.00794 D78 -3.13333 -0.00008 0.00000 -0.00453 -0.00453 -3.13786 D79 3.12891 0.00006 0.00000 0.00151 0.00151 3.13042 D80 0.00107 -0.00002 0.00000 -0.00057 -0.00057 0.00050 D81 0.00358 -0.00005 0.00000 -0.00168 -0.00166 0.00192 D82 -3.13487 -0.00010 0.00000 -0.00313 -0.00313 -3.13801 D83 3.12899 0.00012 0.00000 0.00123 0.00129 3.13028 D84 -0.00946 0.00007 0.00000 -0.00022 -0.00019 -0.00965 Item Value Threshold Converged? Maximum Force 0.028514 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.510512 0.001800 NO RMS Displacement 0.131711 0.001200 NO Predicted change in Energy=-7.300040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.022022 -1.045209 -0.240711 2 8 0 -6.345913 0.063635 0.347452 3 6 0 -4.953267 0.125928 0.219260 4 6 0 -4.181587 -0.835950 -0.428731 5 6 0 -2.799494 -0.675288 -0.497165 6 6 0 -2.157473 0.434840 0.058061 7 6 0 -0.708045 0.648696 0.015117 8 6 0 0.198125 -0.306429 -0.415563 9 6 0 1.615349 -0.194844 -0.299004 10 6 0 2.273010 0.955055 0.222279 11 6 0 3.639991 1.011502 0.340875 12 6 0 4.425561 -0.079867 -0.063608 13 6 0 3.815008 -1.223311 -0.603165 14 6 0 2.447850 -1.270712 -0.719068 15 1 0 1.983007 -2.158173 -1.133340 16 1 0 4.427628 -2.055424 -0.918863 17 7 0 5.841674 -0.021629 0.063840 18 8 0 6.521875 -0.996868 -0.306284 19 8 0 6.366811 1.001228 0.543484 20 1 0 4.123360 1.895528 0.731560 21 1 0 1.689612 1.819691 0.506852 22 1 0 -0.154946 -1.120022 -1.039589 23 1 0 -0.357565 1.399498 0.706097 24 6 0 -2.962695 1.380530 0.719585 25 6 0 -4.332866 1.237755 0.802375 26 1 0 -4.942978 1.973850 1.311357 27 1 0 -2.492227 2.250323 1.165071 28 1 0 -2.220995 -1.453191 -0.979131 29 1 0 -4.634417 -1.712742 -0.869238 30 1 0 -8.078463 -0.890254 -0.034504 31 1 0 -6.863214 -1.077689 -1.321459 32 1 0 -6.699006 -1.988661 0.206235 33 8 0 -0.646773 2.229444 -1.423898 34 1 0 -0.985914 3.008690 -0.961936 35 1 0 0.030967 -1.582466 1.231773 36 8 0 -0.003858 -2.299149 1.933906 37 1 0 -0.576383 -1.941232 2.619697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425691 0.000000 3 C 2.421339 1.399920 0.000000 4 C 2.854333 2.469012 1.393051 0.000000 5 C 4.246452 3.719741 2.407062 1.393081 0.000000 6 C 5.093491 4.214804 2.817424 2.439039 1.397445 7 C 6.542253 5.677878 4.282158 3.803507 2.527751 8 C 7.259952 6.598756 5.208337 4.411626 3.021331 9 C 8.679326 7.991646 6.596833 5.833721 4.445327 10 C 9.519089 8.665803 7.273689 6.730032 5.376423 11 C 10.874136 10.030791 8.639625 8.073565 6.709288 12 C 11.489579 10.780270 9.385350 8.648004 7.262501 13 C 10.844553 10.286118 8.909516 8.007872 6.638013 14 C 9.484628 8.958137 7.589967 6.650019 5.285679 15 H 9.117348 8.746433 7.426880 6.344049 5.047374 16 H 11.514118 11.052744 9.698186 8.708956 7.369796 17 N 12.907949 12.191184 10.797068 10.068341 8.683996 18 O 13.544142 12.927954 11.541913 10.705371 9.328868 19 O 13.567008 12.748759 11.358496 10.751238 9.376289 20 H 11.567748 10.635273 9.261700 8.819262 7.486305 21 H 9.201037 8.226713 6.861442 6.511430 5.233072 22 H 6.913794 6.453914 5.114781 4.082607 2.735992 23 H 7.161566 6.146012 4.793691 4.572549 3.422806 24 C 4.825403 3.649501 2.405563 2.777969 2.394473 25 C 3.678521 2.374420 1.400386 2.416353 2.774846 26 H 3.980711 2.558566 2.146532 3.391548 3.857876 27 H 5.775448 4.505663 3.385902 3.862540 3.378852 28 H 4.874585 4.590810 3.375658 2.127874 1.082629 29 H 2.557598 2.750468 2.160370 1.080679 2.140489 30 H 1.087474 2.014330 3.296039 3.917143 5.303563 31 H 1.092837 2.086981 2.733204 2.836640 4.165958 32 H 1.092795 2.087232 2.742126 2.840656 4.174435 33 O 7.264096 6.348906 5.066620 4.783503 3.732360 34 H 7.306769 6.254393 5.044347 5.027712 4.132406 35 H 7.225062 6.645019 5.365295 4.589136 3.438563 36 O 7.453587 6.951349 5.772145 5.017611 4.045073 37 H 7.108520 6.516906 5.402996 4.848923 4.032328 6 7 8 9 10 6 C 0.000000 7 C 1.465749 0.000000 8 C 2.514487 1.385242 0.000000 9 C 3.841638 2.491664 1.426380 0.000000 10 C 4.463942 3.003908 2.510644 1.423560 0.000000 11 C 5.832933 4.375290 3.762390 2.442108 1.373276 12 C 6.604246 5.185645 4.248107 2.822397 2.405466 13 C 6.233556 4.934034 3.736002 2.447194 2.793635 14 C 4.972106 3.766010 2.466418 1.423729 2.422961 15 H 5.028591 4.054532 2.670199 2.164705 3.407931 16 H 7.107696 5.878751 4.604452 3.428541 3.873959 17 N 8.012162 6.584111 5.671030 4.245407 3.703292 18 O 8.804181 7.421787 6.362268 4.971649 4.705553 19 O 8.556859 7.103311 6.378277 4.971596 4.106642 20 H 6.483523 5.040868 4.644564 3.423717 2.137206 21 H 4.113306 2.713262 2.756042 2.171007 1.081171 22 H 2.762707 2.132297 1.084436 2.130343 3.434127 23 H 2.142472 1.078885 2.115916 2.728469 2.711372 24 C 1.407240 2.472914 3.758348 4.947505 5.276452 25 C 2.435367 3.755808 4.939409 6.216642 6.637321 26 H 3.420284 4.622870 5.883270 7.092824 7.368482 27 H 2.152559 2.659118 4.034028 4.999454 5.027332 28 H 2.155101 2.774072 2.735838 4.094330 5.238236 29 H 3.406941 4.666356 5.053415 6.456683 7.484725 30 H 6.068160 7.529535 8.305900 9.722322 10.517799 31 H 5.131746 6.530922 7.160866 8.585502 9.486083 32 H 5.149838 6.548572 7.126497 8.520654 9.442605 33 O 2.774710 2.138524 2.856789 3.501393 3.585959 34 H 3.006268 2.569322 3.562371 4.179554 4.029934 35 H 3.199437 2.646597 2.090438 2.603659 3.533391 36 O 3.953676 3.587119 3.087351 3.469267 4.324771 37 H 3.835042 3.675445 3.533447 4.046279 4.717535 11 12 13 14 15 11 C 0.000000 12 C 1.404212 0.000000 13 C 2.432331 1.404052 0.000000 14 C 2.784453 2.399809 1.372881 0.000000 15 H 3.868559 3.380792 2.123978 1.084107 0.000000 16 H 3.407836 2.152740 1.080453 2.138974 2.456161 17 N 2.447757 1.423028 2.448736 3.700161 4.570270 18 O 3.571781 2.300937 2.732497 4.104029 4.757517 19 O 2.734356 2.303427 3.574223 4.702552 5.657852 20 H 1.080639 2.150768 3.406425 3.864807 4.948884 21 H 2.117710 3.379225 3.874185 3.410043 4.312738 22 H 4.566248 4.797448 3.995206 2.626783 2.378526 23 H 4.032912 5.065497 5.099379 4.126921 4.638839 24 C 6.623825 7.571821 7.380170 6.194579 6.357336 25 C 7.989407 8.899219 8.626717 7.388187 7.427622 26 H 8.691105 9.689056 9.517855 8.323110 8.427302 27 H 6.310157 7.402380 7.414446 6.352325 6.689189 28 H 6.493711 6.848424 6.052068 4.679642 4.265491 29 H 8.794982 9.241133 8.467770 7.097637 6.637655 30 H 11.877700 12.530291 11.911715 10.555409 10.200404 31 H 10.837222 11.402381 10.703344 9.332526 8.913947 32 H 10.766335 11.290363 10.572861 9.221530 8.786384 33 O 4.793136 5.736887 5.701106 4.724888 5.123607 34 H 5.204332 6.295255 6.409946 5.492085 5.961572 35 H 4.532927 4.821646 4.220777 3.121585 3.120202 36 O 5.174533 5.341819 4.709341 3.755905 3.657254 37 H 5.629341 5.973630 5.494230 4.554441 4.547838 16 17 18 19 20 16 H 0.000000 17 N 2.664874 0.000000 18 O 2.425214 1.245294 0.000000 19 O 3.904101 1.245818 2.176818 0.000000 20 H 4.292609 2.659689 3.898198 2.422441 0.000000 21 H 4.954382 4.563588 5.651987 4.748411 2.445275 22 H 4.678625 6.195439 6.718097 7.038404 5.525795 23 H 6.121687 6.392390 7.354874 6.738122 4.508368 24 C 8.313071 8.939405 9.831657 9.338873 7.104754 25 C 9.515983 10.278752 11.137686 10.705422 8.482065 26 H 10.441129 11.038430 11.953442 11.377475 9.085195 27 H 8.412290 8.707949 9.693460 8.968231 6.639262 28 H 6.676114 8.254925 8.780587 9.060515 7.375040 29 H 9.068658 10.652651 11.193402 11.418775 9.606291 30 H 12.591347 13.947559 14.603256 14.580045 12.539215 31 H 11.340245 12.823747 13.423774 13.521592 11.565453 32 H 11.183572 12.694807 13.267932 13.407786 11.510277 33 O 6.660682 7.027135 7.940255 7.387115 5.245156 34 H 7.413065 7.539960 8.534709 7.769089 5.496520 35 H 4.917270 6.128996 6.696299 6.876927 5.393916 36 O 5.275960 6.546334 7.021365 7.308295 6.006237 37 H 6.129810 7.169988 7.735531 7.821551 6.354004 21 22 23 24 25 21 H 0.000000 22 H 3.799446 0.000000 23 H 2.099332 3.071882 0.000000 24 C 4.677828 4.151013 2.605234 0.000000 25 C 6.057741 5.138771 3.979755 1.380075 0.000000 26 H 6.682982 6.166380 4.660712 2.150289 1.083113 27 H 4.255170 4.656462 2.343361 1.084591 2.131852 28 H 5.311567 2.093613 3.801341 3.386108 3.856806 29 H 7.373266 4.521725 5.518984 3.858413 3.404506 30 H 10.151461 7.990314 8.087257 5.647672 4.388427 31 H 9.213488 6.714321 7.250580 5.042098 4.034181 32 H 9.217528 6.717986 7.207174 5.057173 4.045215 33 O 3.058494 3.407126 2.304199 3.267824 4.418939 34 H 3.275591 4.212220 2.401386 3.063671 4.177451 35 H 3.853737 2.325405 3.052770 4.243076 5.213547 36 O 4.676448 3.202318 3.913134 4.875380 5.703540 37 H 4.872719 3.773907 3.856193 4.509879 5.245930 26 27 28 29 30 26 H 0.000000 27 H 2.470631 0.000000 28 H 4.939649 4.288028 0.000000 29 H 4.294318 4.943003 2.429825 0.000000 30 H 4.454852 6.519834 5.959795 3.637955 0.000000 31 H 4.464406 6.030259 4.669945 2.361214 1.779949 32 H 4.472854 6.048581 4.663090 2.344206 1.779706 33 O 5.099444 3.179449 4.029614 5.634695 8.178811 34 H 4.679435 2.714453 4.629697 5.967587 8.146542 35 H 6.115051 4.589252 3.158503 5.118304 8.236837 36 O 6.560564 5.242212 3.757276 5.444590 8.429642 37 H 6.008892 4.832756 3.986790 5.356540 8.026864 31 32 33 34 35 31 H 0.000000 32 H 1.786249 0.000000 33 O 7.042142 7.555082 0.000000 34 H 7.167315 7.679685 0.967290 0.000000 35 H 7.369093 6.819770 4.694953 5.188942 0.000000 36 O 7.690262 6.921434 5.674182 6.125642 1.003911 37 H 7.470118 6.581304 5.809488 6.123523 1.556894 36 37 36 O 0.000000 37 H 0.962392 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.003832 -1.004159 -0.445401 2 8 0 -6.336186 0.040892 0.257956 3 6 0 -4.942514 0.117777 0.150511 4 6 0 -4.162220 -0.772941 -0.583214 5 6 0 -2.779923 -0.604210 -0.621421 6 6 0 -2.146045 0.445382 0.048958 7 6 0 -0.696794 0.664570 0.042129 8 6 0 0.215852 -0.241089 -0.473385 9 6 0 1.631598 -0.139740 -0.332130 10 6 0 2.281348 0.952857 0.308634 11 6 0 3.646968 0.999070 0.445872 12 6 0 4.439097 -0.044950 -0.058474 13 6 0 3.836615 -1.129220 -0.716302 14 6 0 2.470770 -1.166704 -0.849953 15 1 0 2.012147 -2.008675 -1.355952 16 1 0 4.454306 -1.924477 -1.107968 17 7 0 5.853756 0.002226 0.088238 18 8 0 6.539903 -0.929862 -0.371294 19 8 0 6.371703 0.972420 0.673487 20 1 0 4.124353 1.840024 0.928243 21 1 0 1.693100 1.783646 0.672894 22 1 0 -0.129143 -0.988312 -1.179527 23 1 0 -0.354888 1.342583 0.808544 24 6 0 -2.959972 1.318583 0.794188 25 6 0 -4.330532 1.166223 0.848594 26 1 0 -4.947362 1.846516 1.422924 27 1 0 -2.495985 2.139847 1.329520 28 1 0 -2.194864 -1.328862 -1.173392 29 1 0 -4.608601 -1.601643 -1.114122 30 1 0 -8.062604 -0.872257 -0.235159 31 1 0 -6.834433 -0.927559 -1.522308 32 1 0 -6.682881 -1.987307 -0.092396 33 8 0 -0.625373 2.382106 -1.229976 34 1 0 -0.970894 3.110453 -0.695394 35 1 0 0.035780 -1.676563 1.035561 36 8 0 -0.004130 -2.460273 1.661695 37 1 0 -0.584174 -2.173967 2.374279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9276428 0.0974578 0.0931011 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1531.1471219412 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.08D-06 NBF= 663 NBsUse= 658 1.00D-06 EigRej= 9.91D-07 NBFU= 658 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999972 -0.007483 -0.000315 0.000353 Ang= -0.86 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26766507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2838 654. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 8.57D-14 for 1919 1859. Error on total polarization charges = 0.02439 SCF Done: E(RB3LYP) = -1012.41830049 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000649831 -0.000453820 -0.000362996 2 8 0.022689655 0.003135046 -0.000890026 3 6 -0.020048548 -0.000672375 0.002056470 4 6 -0.000110388 0.000349841 0.000508050 5 6 0.000313514 -0.000557060 0.000155959 6 6 -0.002797667 0.001197550 0.001316913 7 6 0.000143472 0.003760184 -0.002511113 8 6 0.002480405 0.000766258 -0.003825733 9 6 0.000642344 0.000497336 -0.000443727 10 6 0.000109635 -0.000451864 0.000581058 11 6 0.000217253 -0.000173831 0.000013473 12 6 0.000830303 0.000385877 0.000176770 13 6 0.000223855 0.000112902 0.000146222 14 6 -0.000402113 0.000278777 -0.000328518 15 1 -0.000008875 0.000119012 -0.000005434 16 1 0.000000399 -0.000024918 -0.000083172 17 7 -0.001190570 -0.000015011 -0.000099797 18 8 0.000464018 -0.000346434 -0.000132756 19 8 -0.000190647 -0.000006740 -0.000044662 20 1 0.000003995 0.000009465 0.000057032 21 1 0.000068099 -0.000369310 0.000410547 22 1 -0.000410513 -0.001786516 0.001902914 23 1 0.000553060 -0.000084249 0.001355677 24 6 0.001437457 -0.000228369 -0.000658950 25 6 -0.003461199 -0.001900039 -0.000685264 26 1 0.000075168 0.000041840 0.000060117 27 1 -0.000474374 -0.000231304 0.000108189 28 1 -0.000419347 0.000548500 -0.000959743 29 1 -0.000085608 0.000036072 -0.000108924 30 1 -0.000139787 -0.000080201 -0.000019630 31 1 -0.000088502 -0.000164439 -0.000151707 32 1 -0.000091950 -0.000246336 -0.000040914 33 8 0.000127812 -0.000962160 -0.000109027 34 1 -0.000532461 -0.001215385 0.000637417 35 1 -0.001548224 -0.015488995 0.016220077 36 8 0.002427466 0.012977038 -0.015368538 37 1 -0.001456967 0.001243658 0.001123749 ------------------------------------------------------------------- Cartesian Forces: Max 0.022689655 RMS 0.004185979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023132010 RMS 0.002357358 Search for a saddle point. Step number 16 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06032 -0.01138 -0.00155 0.00110 0.00140 Eigenvalues --- 0.00343 0.00511 0.00883 0.01135 0.01224 Eigenvalues --- 0.01417 0.01524 0.01616 0.01673 0.01722 Eigenvalues --- 0.01732 0.01893 0.02043 0.02097 0.02189 Eigenvalues --- 0.02242 0.02331 0.02469 0.02593 0.02631 Eigenvalues --- 0.02667 0.02693 0.02717 0.02865 0.03246 Eigenvalues --- 0.04301 0.05016 0.05767 0.06231 0.06840 Eigenvalues --- 0.07090 0.07375 0.07417 0.07926 0.08411 Eigenvalues --- 0.08494 0.09815 0.10075 0.10405 0.10697 Eigenvalues --- 0.10946 0.11136 0.11320 0.11721 0.11807 Eigenvalues --- 0.12136 0.12658 0.13036 0.14795 0.15392 Eigenvalues --- 0.15627 0.16631 0.16743 0.17110 0.17872 Eigenvalues --- 0.18840 0.19014 0.19282 0.19812 0.20289 Eigenvalues --- 0.22427 0.22903 0.23949 0.24361 0.26367 Eigenvalues --- 0.27072 0.27879 0.28590 0.29010 0.29569 Eigenvalues --- 0.30295 0.32448 0.32928 0.33063 0.33483 Eigenvalues --- 0.33800 0.33839 0.34408 0.34632 0.34752 Eigenvalues --- 0.34823 0.35073 0.35238 0.35675 0.36051 Eigenvalues --- 0.36462 0.38436 0.38471 0.38997 0.40594 Eigenvalues --- 0.40957 0.41861 0.42584 0.42959 0.43502 Eigenvalues --- 0.43640 0.45164 0.47905 0.48436 0.52482 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D23 D26 1 -0.84443 0.20066 0.18387 0.17629 0.16307 R14 D35 D37 D33 D39 1 0.12336 -0.10980 -0.10732 0.10300 0.09210 RFO step: Lambda0=1.348991828D-04 Lambda=-1.50973083D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.12657345 RMS(Int)= 0.00512579 Iteration 2 RMS(Cart)= 0.00976913 RMS(Int)= 0.00012379 Iteration 3 RMS(Cart)= 0.00005257 RMS(Int)= 0.00012202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69417 0.00083 0.00000 0.01251 0.01251 2.70667 R2 2.05503 0.00012 0.00000 -0.00063 -0.00063 2.05440 R3 2.06516 0.00014 0.00000 -0.00072 -0.00072 2.06445 R4 2.06508 0.00018 0.00000 -0.00050 -0.00050 2.06458 R5 2.64547 -0.02313 0.00000 -0.11193 -0.11193 2.53354 R6 2.63248 -0.00084 0.00000 0.00753 0.00754 2.64002 R7 2.64635 -0.00289 0.00000 -0.00139 -0.00139 2.64495 R8 2.63254 -0.00052 0.00000 -0.00401 -0.00401 2.62853 R9 2.04219 0.00005 0.00000 0.00018 0.00018 2.04237 R10 2.64079 0.00013 0.00000 0.00213 0.00213 2.64291 R11 2.04587 -0.00019 0.00000 0.00095 0.00095 2.04682 R12 2.76986 0.00243 0.00000 0.00708 0.00708 2.77694 R13 2.65930 -0.00030 0.00000 -0.00218 -0.00218 2.65712 R14 2.61773 0.00292 0.00000 0.03132 0.03132 2.64905 R15 2.03880 0.00099 0.00000 0.00508 0.00508 2.04388 R16 4.04122 -0.00198 0.00000 -0.11107 -0.11107 3.93015 R17 2.69547 0.00078 0.00000 -0.01764 -0.01764 2.67783 R18 2.04929 0.00038 0.00000 -0.00028 -0.00028 2.04901 R19 3.95035 0.00238 0.00000 0.21391 0.21391 4.16426 R20 2.69014 -0.00008 0.00000 0.00785 0.00785 2.69799 R21 2.69046 -0.00030 0.00000 0.00721 0.00721 2.69767 R22 2.59512 0.00021 0.00000 -0.00358 -0.00357 2.59155 R23 2.04312 -0.00022 0.00000 -0.00034 -0.00034 2.04277 R24 2.65358 -0.00015 0.00000 0.00488 0.00488 2.65846 R25 2.04211 0.00003 0.00000 0.00017 0.00017 2.04228 R26 2.65327 -0.00019 0.00000 0.00476 0.00476 2.65803 R27 2.68913 -0.00095 0.00000 -0.01210 -0.01210 2.67704 R28 2.59437 0.00015 0.00000 -0.00319 -0.00319 2.59118 R29 2.04176 0.00004 0.00000 0.00042 0.00042 2.04218 R30 2.04866 -0.00009 0.00000 0.00001 0.00001 2.04868 R31 2.35326 0.00056 0.00000 0.00944 0.00944 2.36270 R32 2.35426 -0.00010 0.00000 -0.00728 -0.00728 2.34698 R33 2.60796 0.00115 0.00000 0.00323 0.00323 2.61120 R34 2.04958 -0.00035 0.00000 0.00031 0.00031 2.04989 R35 2.04679 0.00001 0.00000 0.00018 0.00018 2.04697 R36 1.82791 -0.00049 0.00000 0.01186 0.01186 1.83978 R37 1.89712 -0.02015 0.00000 -0.07896 -0.07895 1.81816 R38 1.81866 0.00213 0.00000 0.01284 0.01284 1.83150 A1 1.84590 0.00007 0.00000 0.00158 0.00158 1.84748 A2 1.94141 0.00024 0.00000 -0.00361 -0.00362 1.93779 A3 1.94181 0.00023 0.00000 -0.00395 -0.00395 1.93786 A4 1.91020 -0.00015 0.00000 0.00216 0.00216 1.91236 A5 1.90987 -0.00018 0.00000 0.00196 0.00196 1.91183 A6 1.91331 -0.00020 0.00000 0.00201 0.00201 1.91532 A7 2.05850 -0.00204 0.00000 0.00942 0.00942 2.06792 A8 2.16874 0.00022 0.00000 0.00911 0.00911 2.17785 A9 2.02408 -0.00121 0.00000 -0.00004 -0.00004 2.02404 A10 2.09034 0.00100 0.00000 -0.00906 -0.00906 2.08128 A11 2.08610 -0.00007 0.00000 0.00650 0.00651 2.09261 A12 2.11496 -0.00002 0.00000 -0.00431 -0.00432 2.11064 A13 2.08204 0.00009 0.00000 -0.00215 -0.00216 2.07989 A14 2.12692 -0.00023 0.00000 -0.00043 -0.00046 2.12646 A15 2.05911 -0.00015 0.00000 -0.00222 -0.00226 2.05685 A16 2.09692 0.00039 0.00000 0.00297 0.00293 2.09985 A17 2.16346 -0.00125 0.00000 0.00750 0.00748 2.17094 A18 2.04625 -0.00021 0.00000 -0.00270 -0.00270 2.04354 A19 2.07322 0.00147 0.00000 -0.00461 -0.00463 2.06859 A20 2.15962 -0.00005 0.00000 0.01380 0.01377 2.17339 A21 1.98669 0.00021 0.00000 -0.00994 -0.00996 1.97673 A22 1.72733 -0.00082 0.00000 -0.00858 -0.00859 1.71874 A23 2.05606 -0.00040 0.00000 -0.01131 -0.01137 2.04469 A24 1.85637 0.00077 0.00000 0.00127 0.00132 1.85769 A25 1.47792 0.00064 0.00000 0.02338 0.02343 1.50135 A26 2.17805 0.00083 0.00000 0.00239 0.00160 2.17966 A27 2.07513 -0.00035 0.00000 0.00518 0.00408 2.07920 A28 1.69468 -0.00066 0.00000 -0.02515 -0.02508 1.66960 A29 2.01441 -0.00034 0.00000 0.00533 0.00455 2.01896 A30 1.63364 0.00030 0.00000 -0.00915 -0.00911 1.62453 A31 1.54026 -0.00043 0.00000 -0.03422 -0.03414 1.50612 A32 2.15572 0.00104 0.00000 0.00746 0.00745 2.16317 A33 2.09180 -0.00084 0.00000 -0.00201 -0.00202 2.08978 A34 2.03566 -0.00020 0.00000 -0.00544 -0.00543 2.03023 A35 2.12315 0.00009 0.00000 0.00222 0.00219 2.12534 A36 2.08643 -0.00006 0.00000 0.00418 0.00412 2.09055 A37 2.07319 -0.00003 0.00000 -0.00591 -0.00597 2.06722 A38 2.09445 0.00001 0.00000 0.00290 0.00291 2.09737 A39 2.10609 -0.00002 0.00000 -0.00172 -0.00173 2.10437 A40 2.08255 0.00001 0.00000 -0.00114 -0.00115 2.08140 A41 2.09483 -0.00008 0.00000 -0.00463 -0.00464 2.09019 A42 2.09337 0.00011 0.00000 0.00295 0.00295 2.09633 A43 2.09495 -0.00003 0.00000 0.00170 0.00170 2.09665 A44 2.08702 -0.00000 0.00000 0.00289 0.00288 2.08990 A45 2.08625 0.00003 0.00000 -0.00125 -0.00125 2.08499 A46 2.10992 -0.00003 0.00000 -0.00163 -0.00163 2.10829 A47 2.13093 0.00019 0.00000 0.00223 0.00222 2.13315 A48 2.07216 -0.00015 0.00000 -0.00289 -0.00289 2.06927 A49 2.08004 -0.00004 0.00000 0.00071 0.00071 2.08075 A50 2.07704 0.00043 0.00000 0.00490 0.00490 2.08194 A51 2.08008 -0.00041 0.00000 0.00069 0.00069 2.08077 A52 2.12606 -0.00002 0.00000 -0.00558 -0.00558 2.12048 A53 2.12559 -0.00011 0.00000 0.00216 0.00215 2.12774 A54 2.07579 0.00045 0.00000 0.00845 0.00844 2.08423 A55 2.08172 -0.00033 0.00000 -0.01050 -0.01052 2.07120 A56 2.09093 -0.00036 0.00000 0.00367 0.00368 2.09461 A57 2.07795 0.00028 0.00000 -0.00095 -0.00095 2.07700 A58 2.11430 0.00009 0.00000 -0.00272 -0.00272 2.11157 A59 1.83803 -0.00230 0.00000 -0.05841 -0.05841 1.77962 A60 1.82712 -0.00112 0.00000 -0.00101 -0.00101 1.82611 A61 3.17578 -0.00012 0.00000 -0.01177 -0.01177 3.16401 A62 3.00052 0.00048 0.00000 -0.00022 -0.00023 3.00029 D1 -3.13103 -0.00001 0.00000 -0.00103 -0.00103 -3.13206 D2 -1.05866 -0.00002 0.00000 0.00056 0.00056 -1.05810 D3 1.07995 0.00005 0.00000 -0.00221 -0.00220 1.07775 D4 -0.01766 0.00013 0.00000 0.00477 0.00478 -0.01288 D5 3.13247 0.00003 0.00000 0.00277 0.00276 3.13524 D6 -3.14049 0.00002 0.00000 0.00168 0.00168 -3.13881 D7 -0.01284 0.00016 0.00000 0.00481 0.00480 -0.00804 D8 -0.00775 0.00011 0.00000 0.00381 0.00380 -0.00395 D9 3.11991 0.00025 0.00000 0.00693 0.00692 3.12683 D10 -3.13817 0.00001 0.00000 -0.00021 -0.00022 -3.13839 D11 0.00180 0.00006 0.00000 0.00299 0.00298 0.00478 D12 0.01156 -0.00007 0.00000 -0.00221 -0.00222 0.00935 D13 -3.13166 -0.00003 0.00000 0.00099 0.00099 -3.13067 D14 -0.00974 0.00003 0.00000 0.00045 0.00045 -0.00929 D15 3.10850 0.00046 0.00000 0.01613 0.01611 3.12461 D16 -3.13766 -0.00011 0.00000 -0.00260 -0.00260 -3.14026 D17 -0.01942 0.00032 0.00000 0.01308 0.01306 -0.00636 D18 3.13938 -0.00016 0.00000 0.00281 0.00283 -3.14098 D19 0.02248 -0.00021 0.00000 -0.00605 -0.00606 0.01642 D20 0.02163 -0.00059 0.00000 -0.01313 -0.01314 0.00849 D21 -3.09527 -0.00065 0.00000 -0.02200 -0.02203 -3.11730 D22 -0.16006 -0.00095 0.00000 -0.21133 -0.21132 -0.37138 D23 -2.86966 -0.00026 0.00000 -0.18909 -0.18909 -3.05875 D24 1.87567 -0.00064 0.00000 -0.20969 -0.20972 1.66595 D25 2.95649 -0.00092 0.00000 -0.20231 -0.20229 2.75420 D26 0.24688 -0.00023 0.00000 -0.18007 -0.18005 0.06683 D27 -1.29097 -0.00061 0.00000 -0.20067 -0.20068 -1.49166 D28 -0.01855 0.00025 0.00000 0.00767 0.00767 -0.01088 D29 3.13624 -0.00000 0.00000 -0.00193 -0.00198 3.13425 D30 -3.13678 0.00024 0.00000 -0.00089 -0.00085 -3.13763 D31 0.01801 -0.00002 0.00000 -0.01049 -0.01051 0.00750 D32 -2.98559 0.00021 0.00000 0.04329 0.04331 -2.94228 D33 0.35393 -0.00062 0.00000 -0.03836 -0.03840 0.31553 D34 -1.25046 0.00030 0.00000 0.01429 0.01430 -1.23616 D35 -0.29179 -0.00036 0.00000 0.02088 0.02093 -0.27085 D36 3.04773 -0.00118 0.00000 -0.06077 -0.06078 2.98695 D37 1.44334 -0.00027 0.00000 -0.00812 -0.00808 1.43527 D38 1.32458 0.00068 0.00000 0.04543 0.04543 1.37001 D39 -1.61909 -0.00015 0.00000 -0.03622 -0.03629 -1.65537 D40 3.05971 0.00077 0.00000 0.01642 0.01642 3.07613 D41 1.26774 -0.00020 0.00000 -0.08586 -0.08588 1.18186 D42 -2.76009 -0.00032 0.00000 -0.07403 -0.07408 -2.83417 D43 -0.71030 -0.00052 0.00000 -0.07916 -0.07909 -0.78939 D44 -0.05538 0.00054 0.00000 0.03469 0.03468 -0.02070 D45 3.08839 0.00038 0.00000 0.03399 0.03397 3.12236 D46 2.89444 0.00134 0.00000 0.11381 0.11384 3.00827 D47 -0.24498 0.00118 0.00000 0.11311 0.11313 -0.13185 D48 -1.82192 0.00098 0.00000 0.07184 0.07183 -1.75009 D49 1.32185 0.00082 0.00000 0.07114 0.07112 1.39297 D50 -0.08539 -0.00028 0.00000 0.07402 0.07433 -0.01106 D51 2.11448 0.00044 0.00000 0.06979 0.06980 2.18428 D52 -2.15653 0.00009 0.00000 0.07441 0.07409 -2.08245 D53 3.11962 0.00000 0.00000 0.00465 0.00464 3.12426 D54 -0.05363 0.00020 0.00000 0.02260 0.02264 -0.03099 D55 -0.02408 0.00015 0.00000 0.00534 0.00533 -0.01875 D56 3.08586 0.00035 0.00000 0.02328 0.02333 3.10918 D57 -3.11850 -0.00006 0.00000 -0.00488 -0.00487 -3.12337 D58 0.01147 0.00009 0.00000 0.00038 0.00038 0.01185 D59 0.02512 -0.00021 0.00000 -0.00555 -0.00554 0.01958 D60 -3.12810 -0.00005 0.00000 -0.00029 -0.00029 -3.12839 D61 0.00605 0.00001 0.00000 -0.00043 -0.00044 0.00561 D62 3.13314 0.00002 0.00000 0.00283 0.00281 3.13595 D63 -3.10413 -0.00018 0.00000 -0.01842 -0.01838 -3.12251 D64 0.02296 -0.00018 0.00000 -0.01516 -0.01513 0.00784 D65 0.01233 -0.00013 0.00000 -0.00450 -0.00449 0.00784 D66 -3.13809 -0.00010 0.00000 -0.00256 -0.00256 -3.14066 D67 -3.11496 -0.00013 0.00000 -0.00771 -0.00769 -3.12265 D68 0.01780 -0.00011 0.00000 -0.00577 -0.00577 0.01204 D69 -0.01138 0.00007 0.00000 0.00429 0.00429 -0.00710 D70 3.13340 0.00002 0.00000 0.00028 0.00027 3.13367 D71 3.13905 0.00004 0.00000 0.00235 0.00235 3.14140 D72 0.00065 -0.00000 0.00000 -0.00167 -0.00166 -0.00102 D73 -3.13560 0.00001 0.00000 -0.00123 -0.00123 -3.13684 D74 0.00758 -0.00005 0.00000 -0.00234 -0.00234 0.00524 D75 -0.00284 0.00004 0.00000 0.00067 0.00067 -0.00217 D76 3.14034 -0.00002 0.00000 -0.00044 -0.00044 3.13990 D77 -0.00794 0.00010 0.00000 0.00083 0.00083 -0.00712 D78 -3.13786 -0.00005 0.00000 -0.00444 -0.00444 3.14089 D79 3.13042 0.00015 0.00000 0.00490 0.00490 3.13531 D80 0.00050 -0.00001 0.00000 -0.00036 -0.00036 0.00014 D81 0.00192 -0.00011 0.00000 -0.00371 -0.00370 -0.00177 D82 -3.13801 -0.00015 0.00000 -0.00699 -0.00697 3.13821 D83 3.13028 0.00015 0.00000 0.00606 0.00602 3.13630 D84 -0.00965 0.00011 0.00000 0.00279 0.00275 -0.00690 Item Value Threshold Converged? Maximum Force 0.023132 0.000450 NO RMS Force 0.002357 0.000300 NO Maximum Displacement 0.563490 0.001800 NO RMS Displacement 0.130953 0.001200 NO Predicted change in Energy=-7.514383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.015133 -0.991392 -0.237293 2 8 0 -6.282429 0.032151 0.446092 3 6 0 -4.956020 0.099622 0.262967 4 6 0 -4.217395 -0.770865 -0.542266 5 6 0 -2.840645 -0.609175 -0.657078 6 6 0 -2.160377 0.416651 0.006936 7 6 0 -0.710180 0.639450 -0.074956 8 6 0 0.223744 -0.336651 -0.449248 9 6 0 1.628434 -0.208733 -0.313237 10 6 0 2.276575 0.952791 0.205555 11 6 0 3.639993 1.021152 0.336394 12 6 0 4.442839 -0.067371 -0.050429 13 6 0 3.842868 -1.223572 -0.581157 14 6 0 2.479079 -1.284384 -0.709808 15 1 0 2.025665 -2.179387 -1.120524 16 1 0 4.464721 -2.054042 -0.883603 17 7 0 5.851032 0.004172 0.086337 18 8 0 6.550130 -0.970294 -0.267073 19 8 0 6.363068 1.033904 0.555326 20 1 0 4.110740 1.912231 0.726713 21 1 0 1.687879 1.812091 0.494658 22 1 0 -0.118750 -1.220433 -0.975852 23 1 0 -0.362588 1.432221 0.573505 24 6 0 -2.926444 1.272716 0.817724 25 6 0 -4.293890 1.124067 0.949346 26 1 0 -4.869045 1.790404 1.580640 27 1 0 -2.436211 2.077114 1.355597 28 1 0 -2.298580 -1.312480 -1.277317 29 1 0 -4.698920 -1.579520 -1.073572 30 1 0 -8.055258 -0.851877 0.046518 31 1 0 -6.914423 -0.888949 -1.320265 32 1 0 -6.682096 -1.984916 0.071924 33 8 0 -0.704484 2.069233 -1.585267 34 1 0 -1.128107 2.828049 -1.146433 35 1 0 0.035295 -1.534665 1.390657 36 8 0 -0.015322 -2.164545 2.116179 37 1 0 -0.656038 -1.777687 2.731928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432309 0.000000 3 C 2.383383 1.340689 0.000000 4 C 2.822937 2.426118 1.397038 0.000000 5 C 4.212916 3.670717 2.413232 1.390959 0.000000 6 C 5.060720 4.163173 2.825187 2.437856 1.398570 7 C 6.514479 5.629411 4.293340 3.808928 2.537087 8 C 7.271517 6.577837 5.246670 4.463286 3.083496 9 C 8.679261 7.950872 6.616807 5.877259 4.500139 10 C 9.503252 8.611735 7.282968 6.760316 5.419392 11 C 10.858691 9.972193 8.645580 8.106906 6.756007 12 C 11.496689 10.737217 9.405566 8.702671 7.328760 13 C 10.865925 10.254449 8.937775 8.073060 6.712123 14 C 9.510477 8.934953 7.625121 6.718225 5.362663 15 H 9.161193 8.738971 7.473410 6.426050 5.134328 16 H 11.547034 11.028215 9.731560 8.783063 7.450324 17 N 12.908683 12.138826 10.808917 10.117760 8.744948 18 O 13.565312 12.891396 11.567937 10.772888 9.405805 19 O 13.553831 12.685584 11.361343 10.789259 9.427511 20 H 11.538864 10.565577 9.257794 8.841219 7.522906 21 H 9.172659 8.166784 6.864956 6.528333 5.262751 22 H 6.939599 6.448398 5.164921 4.145962 2.807840 23 H 7.126545 6.084484 4.792898 4.577999 3.438371 24 C 4.791307 3.597186 2.408959 2.773509 2.392471 25 C 3.645331 2.323754 1.399650 2.412784 2.774283 26 H 3.955877 2.525135 2.145360 3.389908 3.857430 27 H 5.737556 4.449997 3.384339 3.858172 3.380913 28 H 4.840519 4.544142 3.380606 2.124970 1.083129 29 H 2.531818 2.722932 2.161471 1.080774 2.137340 30 H 1.087140 2.020912 3.249227 3.883609 5.267461 31 H 1.092459 2.089942 2.705409 2.809481 4.136878 32 H 1.092529 2.090047 2.713142 2.815297 4.144980 33 O 7.142041 6.276113 5.036953 4.636222 3.549449 34 H 7.076139 6.076201 4.907509 4.781308 3.871274 35 H 7.256301 6.577291 5.371760 4.733387 3.649764 36 O 7.477465 6.847722 5.742069 5.164020 4.253538 37 H 7.062055 6.336943 5.301878 4.941387 4.198011 6 7 8 9 10 6 C 0.000000 7 C 1.469496 0.000000 8 C 2.541575 1.401814 0.000000 9 C 3.853402 2.499061 1.417045 0.000000 10 C 4.473638 3.016218 2.511084 1.427715 0.000000 11 C 5.841084 4.386219 3.759205 2.445610 1.371387 12 C 6.621181 5.201327 4.246449 2.830182 2.408103 13 C 6.251011 4.945436 3.728550 2.450591 2.794414 14 C 4.993175 3.778299 2.460208 1.427547 2.425665 15 H 5.053071 4.064960 2.663307 2.166329 3.410569 16 H 7.126662 5.889687 4.596083 3.431473 3.874958 17 N 8.022414 6.593868 5.662983 4.246801 3.700113 18 O 8.824491 7.439105 6.360648 4.980482 4.710086 19 O 8.563344 7.112221 6.370156 4.971449 4.102237 20 H 6.487045 5.050140 4.642100 3.426635 2.134547 21 H 4.122402 2.729511 2.766178 2.177144 1.080990 22 H 2.795381 2.149550 1.084289 2.124911 3.443284 23 H 2.141128 1.081576 2.125728 2.728225 2.707475 24 C 1.406088 2.471787 3.757522 4.921451 5.248667 25 C 2.437304 3.758594 4.949625 6.200354 6.614648 26 H 3.420617 4.621888 5.880588 7.056950 7.324775 27 H 2.156874 2.663182 4.019837 4.952922 4.979663 28 H 2.158309 2.789035 2.828437 4.191556 5.316240 29 H 3.405348 4.672377 5.115381 6.518633 7.530358 30 H 6.029955 7.495931 8.309821 9.711692 10.489466 31 H 5.105586 6.509949 7.212291 8.628859 9.497083 32 H 5.120321 6.524773 7.118921 8.506944 9.428986 33 O 2.717676 2.079747 2.817876 3.499956 3.652423 34 H 2.865429 2.472386 3.511253 4.185066 4.115376 35 H 3.247044 2.725900 2.203634 2.683178 3.551794 36 O 3.963930 3.625782 3.159077 3.525507 4.315213 37 H 3.808377 3.704603 3.601456 4.117458 4.736907 11 12 13 14 15 11 C 0.000000 12 C 1.406797 0.000000 13 C 2.433485 1.406570 0.000000 14 C 2.785275 2.402552 1.371192 0.000000 15 H 3.869382 3.383555 2.122904 1.084113 0.000000 16 H 3.409603 2.154419 1.080674 2.136669 2.453739 17 N 2.446522 1.416626 2.446554 3.696524 4.567042 18 O 3.577559 2.302798 2.737165 4.107082 4.760364 19 O 2.731891 2.295000 3.569202 4.696849 5.652148 20 H 1.080728 2.152456 3.408158 3.865780 4.949865 21 H 2.112199 3.379246 3.875126 3.415390 4.319121 22 H 4.568899 4.795211 3.981232 2.612199 2.353516 23 H 4.030615 5.072495 5.106108 4.135445 4.649430 24 C 6.588859 7.540282 7.349279 6.171855 6.340127 25 C 7.958191 8.874092 8.605851 7.377434 7.425224 26 H 8.633865 9.634464 9.468624 8.288268 8.401937 27 H 6.250927 7.341461 7.353391 6.302827 6.645096 28 H 6.581531 6.964358 6.181417 4.811328 4.413072 29 H 8.848106 9.322295 8.563370 7.193267 6.751451 30 H 11.847834 12.523070 11.920467 10.570305 10.234710 31 H 10.853051 11.457525 10.787843 9.421619 9.034949 32 H 10.754159 11.289648 10.572654 9.221116 8.791181 33 O 4.864744 5.780635 5.703438 4.706192 5.071535 34 H 5.310220 6.373392 6.437838 5.487671 5.917885 35 H 4.542854 4.863757 4.299121 3.232132 3.268528 36 O 5.165039 5.382149 4.800695 3.870778 3.826499 37 H 5.659326 6.055183 5.614599 4.681651 4.711081 16 17 18 19 20 16 H 0.000000 17 N 2.664374 0.000000 18 O 2.429723 1.250288 0.000000 19 O 3.899956 1.241967 2.174429 0.000000 20 H 4.295317 2.660712 3.904765 2.423595 0.000000 21 H 4.955547 4.557098 5.653617 4.739900 2.436008 22 H 4.659573 6.185968 6.711102 7.031394 5.531807 23 H 6.130262 6.394195 7.366432 6.737465 4.501616 24 C 8.281978 8.898776 9.798640 9.296285 7.066769 25 C 9.495965 10.242968 11.111201 10.664621 8.444440 26 H 10.390931 10.970124 11.892563 11.304155 9.021118 27 H 8.348852 8.636348 9.626737 8.896967 6.579152 28 H 6.815216 8.367156 8.912764 9.159053 7.449448 29 H 9.177885 10.731028 11.294367 11.482634 9.645904 30 H 12.611907 13.932671 14.609235 14.550024 12.494578 31 H 11.446966 12.873735 13.505926 13.546475 11.558155 32 H 11.187911 12.689995 13.275398 13.398629 11.493556 33 O 6.649392 7.073438 7.975323 7.456831 5.343807 34 H 7.428568 7.629049 8.611389 7.888767 5.638521 35 H 5.006179 6.155653 6.746085 6.880119 5.378770 36 O 5.392744 6.575538 7.085992 7.304122 5.964487 37 H 6.274600 7.246801 7.846958 7.868322 6.352838 21 22 23 24 25 21 H 0.000000 22 H 3.823938 0.000000 23 H 2.086847 3.081645 0.000000 24 C 4.656959 4.161232 2.580396 0.000000 25 C 6.038350 5.160897 3.961231 1.381785 0.000000 26 H 6.646283 6.177871 4.631497 2.150288 1.083208 27 H 4.221323 4.656188 2.308130 1.084754 2.127043 28 H 5.366068 2.202502 3.834969 3.386244 3.856948 29 H 7.399565 4.595264 5.530571 3.854079 3.400827 30 H 10.110701 8.010571 8.041890 5.604765 4.343656 31 H 9.197237 6.812465 7.204217 5.014756 4.008810 32 H 9.200676 6.690276 7.201708 5.027257 4.017359 33 O 3.180504 3.396523 2.276614 3.368369 4.494601 34 H 3.413961 4.175896 2.343618 3.083990 4.161494 35 H 3.838570 2.392245 3.102976 4.120866 5.099554 36 O 4.619941 3.234610 3.929016 4.687791 5.521106 37 H 4.835889 3.787723 3.879228 4.257215 4.983146 26 27 28 29 30 26 H 0.000000 27 H 2.459986 0.000000 28 H 4.939949 4.294243 0.000000 29 H 4.293037 4.938794 2.423727 0.000000 30 H 4.414424 6.470423 5.924866 3.612350 0.000000 31 H 4.447219 6.001013 4.635432 2.333710 1.780723 32 H 4.451564 6.014603 4.635498 2.325832 1.780449 33 O 5.238729 3.412861 3.751261 5.434220 8.076478 34 H 4.744286 2.921506 4.304778 5.672978 7.934129 35 H 5.928298 4.376587 3.551679 5.337343 8.229821 36 O 6.283872 4.942758 4.177930 5.696741 8.405188 37 H 5.639695 4.463495 4.357569 5.555718 7.925719 31 32 33 34 35 31 H 0.000000 32 H 1.786983 0.000000 33 O 6.883634 7.410416 0.000000 34 H 6.879517 7.449552 0.973567 0.000000 35 H 7.487632 6.860403 4.731963 5.179151 0.000000 36 O 7.812420 6.975466 5.665733 6.067036 0.962130 37 H 7.508496 6.590292 5.782673 6.039648 1.528401 36 37 36 O 0.000000 37 H 0.969187 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.004521 -0.910122 -0.478718 2 8 0 -6.278351 0.001335 0.354007 3 6 0 -4.950285 0.093181 0.195089 4 6 0 -4.204059 -0.650934 -0.722056 5 6 0 -2.826304 -0.475957 -0.799131 6 6 0 -2.152386 0.440665 0.014280 7 6 0 -0.701501 0.671175 -0.020598 8 6 0 0.235976 -0.240788 -0.525122 9 6 0 1.639316 -0.135993 -0.358776 10 6 0 2.282462 0.936176 0.330562 11 6 0 3.644586 0.982867 0.482684 12 6 0 4.451117 -0.038300 -0.051922 13 6 0 3.856249 -1.103517 -0.751840 14 6 0 2.493734 -1.143060 -0.900694 15 1 0 2.044270 -1.967664 -1.442277 16 1 0 4.480983 -1.881537 -1.166868 17 7 0 5.857957 0.010613 0.106944 18 8 0 6.560422 -0.902486 -0.378868 19 8 0 6.365483 0.959883 0.726449 20 1 0 4.111574 1.806555 1.003677 21 1 0 1.691007 1.744626 0.736923 22 1 0 -0.101485 -1.037461 -1.178661 23 1 0 -0.360079 1.359964 0.740196 24 6 0 -2.926104 1.169735 0.934552 25 6 0 -4.294714 1.005184 1.030252 26 1 0 -4.875827 1.572615 1.746959 27 1 0 -2.441009 1.886038 1.588985 28 1 0 -2.278380 -1.081533 -1.510626 29 1 0 -4.680507 -1.372422 -1.370536 30 1 0 -8.047277 -0.812332 -0.187224 31 1 0 -6.893650 -0.650293 -1.534020 32 1 0 -6.674324 -1.938654 -0.315278 33 8 0 -0.681731 2.306743 -1.305072 34 1 0 -1.109519 2.993649 -0.763785 35 1 0 0.030346 -1.695126 1.117626 36 8 0 -0.027033 -2.424414 1.742558 37 1 0 -0.673536 -2.131085 2.402343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9305326 0.0968706 0.0936115 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1531.7968665429 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.65D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999911 -0.013326 -0.000359 -0.000103 Ang= -1.53 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= 26623323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 834. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2648 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 834. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2282 2026. Error on total polarization charges = 0.02426 SCF Done: E(RB3LYP) = -1012.42097970 A.U. after 16 cycles NFock= 16 Conv=0.22D-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 -0.000307100 0.000837364 0.000825404 2 8 -0.016500822 -0.003209473 0.000215605 3 6 0.013017197 0.001503298 -0.000930825 4 6 0.001025107 -0.000424403 -0.000063934 5 6 0.001507974 -0.000638042 0.000154501 6 6 0.000276823 -0.000779021 0.002321523 7 6 0.003350407 0.004690349 -0.008510715 8 6 -0.004450106 0.002840310 0.001382615 9 6 0.000643952 0.000690352 -0.000697327 10 6 0.000540088 -0.000448789 0.000703452 11 6 0.000160343 -0.000368620 -0.000139446 12 6 0.001142654 -0.000566572 -0.000162050 13 6 -0.000404009 0.000022817 -0.000092984 14 6 0.000293664 0.000118837 -0.000045033 15 1 0.000008387 0.000015502 0.000049399 16 1 0.000033143 0.000071093 0.000021673 17 7 -0.003536873 -0.005078733 -0.002564332 18 8 -0.000576688 -0.000492714 -0.000157206 19 8 0.003081807 0.006217015 0.002815566 20 1 0.000015999 -0.000044976 0.000136326 21 1 -0.000264248 -0.000002826 -0.000028251 22 1 -0.001304776 -0.000474824 0.000560319 23 1 0.000050319 -0.002274594 0.001667779 24 6 -0.000370078 0.000745551 0.000129806 25 6 0.001658710 -0.000103064 -0.000356491 26 1 -0.000072633 0.000000974 -0.000057519 27 1 0.000560784 -0.000282215 -0.000312085 28 1 0.000468183 0.000813322 -0.000586254 29 1 0.000168306 0.000140063 -0.000165496 30 1 0.000203009 0.000141028 0.000076199 31 1 0.000097778 0.000148601 0.000164792 32 1 0.000072949 0.000219415 0.000055617 33 8 -0.002393680 0.002009517 0.005309804 34 1 0.002146804 -0.005369599 -0.002919815 35 1 0.000486722 0.007487156 -0.008850496 36 8 -0.003930990 -0.006037677 0.013016785 37 1 0.003100895 -0.002116425 -0.002966905 ------------------------------------------------------------------- Cartesian Forces: Max 0.016500822 RMS 0.003264375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016536704 RMS 0.001983467 Search for a saddle point. Step number 17 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06242 -0.00665 0.00002 0.00107 0.00140 Eigenvalues --- 0.00492 0.00516 0.00883 0.01154 0.01238 Eigenvalues --- 0.01417 0.01525 0.01620 0.01673 0.01722 Eigenvalues --- 0.01732 0.01892 0.02043 0.02097 0.02188 Eigenvalues --- 0.02241 0.02331 0.02469 0.02594 0.02637 Eigenvalues --- 0.02667 0.02692 0.02716 0.02865 0.03292 Eigenvalues --- 0.04304 0.05014 0.05774 0.06194 0.06922 Eigenvalues --- 0.07089 0.07374 0.07397 0.07857 0.08411 Eigenvalues --- 0.08495 0.09951 0.10104 0.10412 0.10697 Eigenvalues --- 0.10941 0.11136 0.11321 0.11702 0.11782 Eigenvalues --- 0.12103 0.12653 0.13028 0.14793 0.15397 Eigenvalues --- 0.15612 0.16743 0.16812 0.17108 0.17905 Eigenvalues --- 0.18842 0.19014 0.19281 0.19820 0.20297 Eigenvalues --- 0.22595 0.23004 0.23933 0.24608 0.26470 Eigenvalues --- 0.27070 0.27878 0.28588 0.29009 0.29565 Eigenvalues --- 0.31630 0.32455 0.33016 0.33063 0.33483 Eigenvalues --- 0.33799 0.33840 0.34443 0.34632 0.34756 Eigenvalues --- 0.34823 0.35073 0.35238 0.35697 0.36053 Eigenvalues --- 0.36471 0.38451 0.38722 0.39024 0.40581 Eigenvalues --- 0.41085 0.41873 0.42659 0.42978 0.43508 Eigenvalues --- 0.43649 0.45451 0.47906 0.48517 0.52653 Eigenvectors required to have negative eigenvalues: R16 R37 A25 R14 D27 1 0.85043 -0.19523 -0.18611 -0.12401 0.12326 D23 D24 D37 D26 D35 1 -0.11553 0.11284 0.10699 -0.10511 0.10086 RFO step: Lambda0=7.516018348D-04 Lambda=-7.41327781D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13419252 RMS(Int)= 0.02099910 Iteration 2 RMS(Cart)= 0.01901648 RMS(Int)= 0.00156520 Iteration 3 RMS(Cart)= 0.00156535 RMS(Int)= 0.00009161 Iteration 4 RMS(Cart)= 0.00000544 RMS(Int)= 0.00009156 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70667 -0.00153 0.00000 -0.01968 -0.01968 2.68700 R2 2.05440 -0.00016 0.00000 0.00027 0.00027 2.05467 R3 2.06445 -0.00014 0.00000 0.00061 0.00061 2.06506 R4 2.06458 -0.00016 0.00000 0.00060 0.00060 2.06518 R5 2.53354 0.01654 0.00000 0.08186 0.08186 2.61539 R6 2.64002 0.00134 0.00000 0.00038 0.00039 2.64040 R7 2.64495 0.00171 0.00000 -0.00342 -0.00342 2.64153 R8 2.62853 0.00012 0.00000 -0.00179 -0.00177 2.62676 R9 2.04237 -0.00010 0.00000 0.00002 0.00002 2.04238 R10 2.64291 -0.00116 0.00000 -0.00060 -0.00059 2.64233 R11 2.04682 0.00004 0.00000 -0.00173 -0.00173 2.04509 R12 2.77694 -0.00156 0.00000 -0.00378 -0.00378 2.77316 R13 2.65712 -0.00056 0.00000 -0.00346 -0.00346 2.65366 R14 2.64905 -0.00537 0.00000 -0.03512 -0.03512 2.61393 R15 2.04388 -0.00065 0.00000 -0.00244 -0.00244 2.04144 R16 3.93015 -0.00405 0.00000 0.10273 0.10273 4.03288 R17 2.67783 0.00112 0.00000 0.00844 0.00844 2.68626 R18 2.04901 0.00053 0.00000 0.00204 0.00204 2.05105 R19 4.16426 0.00139 0.00000 0.07106 0.07106 4.23532 R20 2.69799 -0.00003 0.00000 -0.00387 -0.00388 2.69411 R21 2.69767 0.00003 0.00000 -0.00311 -0.00311 2.69456 R22 2.59155 0.00017 0.00000 -0.00019 -0.00019 2.59135 R23 2.04277 0.00013 0.00000 0.00023 0.00023 2.04300 R24 2.65846 -0.00021 0.00000 -0.00002 -0.00001 2.65845 R25 2.04228 0.00002 0.00000 -0.00024 -0.00024 2.04204 R26 2.65803 -0.00014 0.00000 0.00023 0.00023 2.65826 R27 2.67704 -0.00098 0.00000 -0.02350 -0.02350 2.65353 R28 2.59118 -0.00028 0.00000 -0.00077 -0.00077 2.59041 R29 2.04218 -0.00004 0.00000 -0.00047 -0.00047 2.04171 R30 2.04868 -0.00004 0.00000 -0.00032 -0.00032 2.04836 R31 2.36270 0.00011 0.00000 -0.00416 -0.00416 2.35854 R32 2.34698 0.00749 0.00000 0.04362 0.04362 2.39059 R33 2.61120 0.00057 0.00000 0.00344 0.00343 2.61462 R34 2.04989 -0.00011 0.00000 0.00087 0.00087 2.05076 R35 2.04697 0.00001 0.00000 -0.00009 -0.00009 2.04687 R36 1.83978 -0.00643 0.00000 -0.03120 -0.03120 1.80858 R37 1.81816 0.01296 0.00000 0.02313 0.02313 1.84130 R38 1.83150 -0.00478 0.00000 -0.02873 -0.02873 1.80277 A1 1.84748 -0.00023 0.00000 -0.00293 -0.00292 1.84456 A2 1.93779 -0.00021 0.00000 0.00466 0.00465 1.94244 A3 1.93786 -0.00016 0.00000 0.00477 0.00476 1.94262 A4 1.91236 0.00020 0.00000 -0.00241 -0.00241 1.90995 A5 1.91183 0.00019 0.00000 -0.00208 -0.00207 1.90976 A6 1.91532 0.00020 0.00000 -0.00217 -0.00219 1.91313 A7 2.06792 0.00236 0.00000 -0.00196 -0.00196 2.06596 A8 2.17785 0.00015 0.00000 -0.00721 -0.00722 2.17062 A9 2.02404 0.00129 0.00000 0.00352 0.00351 2.02755 A10 2.08128 -0.00144 0.00000 0.00374 0.00373 2.08501 A11 2.09261 0.00031 0.00000 -0.00233 -0.00233 2.09028 A12 2.11064 0.00002 0.00000 0.00165 0.00161 2.11225 A13 2.07989 -0.00033 0.00000 0.00080 0.00077 2.08065 A14 2.12646 0.00018 0.00000 -0.00147 -0.00154 2.12492 A15 2.05685 0.00059 0.00000 -0.00102 -0.00113 2.05572 A16 2.09985 -0.00076 0.00000 0.00267 0.00256 2.10241 A17 2.17094 -0.00405 0.00000 -0.01116 -0.01118 2.15976 A18 2.04354 0.00089 0.00000 0.00494 0.00493 2.04848 A19 2.06859 0.00316 0.00000 0.00634 0.00633 2.07492 A20 2.17339 -0.00442 0.00000 -0.02432 -0.02438 2.14902 A21 1.97673 0.00208 0.00000 0.01140 0.01142 1.98815 A22 1.71874 0.00127 0.00000 -0.01279 -0.01294 1.70580 A23 2.04469 0.00141 0.00000 0.01940 0.01941 2.06410 A24 1.85769 0.00106 0.00000 0.00488 0.00455 1.86224 A25 1.50135 0.00059 0.00000 -0.00101 -0.00098 1.50037 A26 2.17966 0.00148 0.00000 0.01631 0.01590 2.19556 A27 2.07920 -0.00157 0.00000 -0.01185 -0.01168 2.06752 A28 1.66960 -0.00044 0.00000 -0.04517 -0.04499 1.62461 A29 2.01896 0.00012 0.00000 -0.00237 -0.00233 2.01663 A30 1.62453 0.00015 0.00000 -0.00464 -0.00422 1.62031 A31 1.50612 -0.00001 0.00000 0.03376 0.03358 1.53970 A32 2.16317 0.00097 0.00000 0.00297 0.00297 2.16614 A33 2.08978 -0.00066 0.00000 -0.00544 -0.00544 2.08435 A34 2.03023 -0.00031 0.00000 0.00248 0.00245 2.03268 A35 2.12534 0.00003 0.00000 -0.00150 -0.00152 2.12382 A36 2.09055 -0.00025 0.00000 -0.00166 -0.00165 2.08890 A37 2.06722 0.00022 0.00000 0.00318 0.00319 2.07042 A38 2.09737 0.00013 0.00000 0.00085 0.00083 2.09820 A39 2.10437 -0.00004 0.00000 0.00054 0.00055 2.10491 A40 2.08140 -0.00008 0.00000 -0.00135 -0.00134 2.08006 A41 2.09019 -0.00016 0.00000 -0.00092 -0.00093 2.08926 A42 2.09633 0.00001 0.00000 -0.00068 -0.00067 2.09565 A43 2.09665 0.00015 0.00000 0.00161 0.00162 2.09827 A44 2.08990 0.00007 0.00000 -0.00040 -0.00042 2.08948 A45 2.08499 -0.00011 0.00000 -0.00068 -0.00067 2.08433 A46 2.10829 0.00003 0.00000 0.00108 0.00109 2.10938 A47 2.13315 0.00025 0.00000 -0.00020 -0.00023 2.13292 A48 2.06927 -0.00013 0.00000 0.00043 0.00044 2.06971 A49 2.08075 -0.00012 0.00000 -0.00020 -0.00019 2.08056 A50 2.08194 -0.00120 0.00000 -0.00130 -0.00130 2.08064 A51 2.08077 0.00059 0.00000 -0.00114 -0.00114 2.07963 A52 2.12048 0.00061 0.00000 0.00243 0.00243 2.12292 A53 2.12774 -0.00072 0.00000 -0.00367 -0.00370 2.12405 A54 2.08423 -0.00035 0.00000 -0.00473 -0.00472 2.07951 A55 2.07120 0.00107 0.00000 0.00842 0.00843 2.07963 A56 2.09461 0.00078 0.00000 -0.00096 -0.00098 2.09363 A57 2.07700 -0.00047 0.00000 0.00084 0.00085 2.07785 A58 2.11157 -0.00032 0.00000 0.00012 0.00013 2.11170 A59 1.77962 -0.00044 0.00000 0.02721 0.02721 1.80683 A60 1.82611 0.00036 0.00000 -0.01304 -0.01304 1.81307 A61 3.16401 0.00002 0.00000 0.03490 0.03492 3.19893 A62 3.00029 0.00052 0.00000 0.01168 0.01169 3.01199 D1 -3.13206 -0.00000 0.00000 -0.00810 -0.00810 -3.14017 D2 -1.05810 -0.00002 0.00000 -0.01024 -0.01025 -1.06835 D3 1.07775 -0.00001 0.00000 -0.00643 -0.00642 1.07133 D4 -0.01288 0.00010 0.00000 0.01621 0.01619 0.00331 D5 3.13524 -0.00002 0.00000 0.00796 0.00797 -3.13998 D6 -3.13881 -0.00007 0.00000 -0.00083 -0.00080 -3.13962 D7 -0.00804 0.00013 0.00000 0.01248 0.01249 0.00445 D8 -0.00395 0.00007 0.00000 0.00767 0.00767 0.00372 D9 3.12683 0.00027 0.00000 0.02098 0.02096 -3.13540 D10 -3.13839 0.00005 0.00000 -0.00236 -0.00233 -3.14072 D11 0.00478 0.00004 0.00000 -0.00106 -0.00104 0.00374 D12 0.00935 -0.00008 0.00000 -0.01009 -0.01008 -0.00074 D13 -3.13067 -0.00009 0.00000 -0.00878 -0.00879 -3.13946 D14 -0.00929 0.00005 0.00000 0.00537 0.00536 -0.00394 D15 3.12461 0.00041 0.00000 0.03069 0.03064 -3.12794 D16 -3.14026 -0.00014 0.00000 -0.00770 -0.00769 3.13523 D17 -0.00636 0.00021 0.00000 0.01761 0.01759 0.01123 D18 -3.14098 -0.00008 0.00000 -0.00655 -0.00659 3.13562 D19 0.01642 -0.00015 0.00000 -0.01533 -0.01535 0.00107 D20 0.00849 -0.00044 0.00000 -0.03247 -0.03252 -0.02402 D21 -3.11730 -0.00052 0.00000 -0.04125 -0.04128 3.12461 D22 -0.37138 -0.00081 0.00000 -0.12349 -0.12360 -0.49498 D23 -3.05875 0.00088 0.00000 -0.14530 -0.14534 3.07910 D24 1.66595 -0.00061 0.00000 -0.14036 -0.14019 1.52576 D25 2.75420 -0.00076 0.00000 -0.11460 -0.11473 2.63947 D26 0.06683 0.00094 0.00000 -0.13642 -0.13647 -0.06964 D27 -1.49166 -0.00055 0.00000 -0.13147 -0.13132 -1.62298 D28 -0.01088 0.00015 0.00000 0.01288 0.01288 0.00200 D29 3.13425 0.00005 0.00000 0.00970 0.00974 -3.13920 D30 -3.13763 0.00015 0.00000 0.00480 0.00473 -3.13290 D31 0.00750 0.00004 0.00000 0.00162 0.00158 0.00908 D32 -2.94228 0.00056 0.00000 -0.03905 -0.03896 -2.98123 D33 0.31553 0.00032 0.00000 -0.06136 -0.06127 0.25426 D34 -1.23616 0.00071 0.00000 -0.07399 -0.07416 -1.31031 D35 -0.27085 -0.00112 0.00000 -0.01892 -0.01885 -0.28970 D36 2.98695 -0.00136 0.00000 -0.04123 -0.04116 2.94579 D37 1.43527 -0.00097 0.00000 -0.05385 -0.05405 1.38122 D38 1.37001 0.00061 0.00000 -0.01106 -0.01096 1.35905 D39 -1.65537 0.00037 0.00000 -0.03337 -0.03327 -1.68864 D40 3.07613 0.00076 0.00000 -0.04599 -0.04616 3.02996 D41 1.18186 0.00159 0.00000 -0.12976 -0.12971 1.05214 D42 -2.83417 -0.00229 0.00000 -0.16165 -0.16168 -2.99585 D43 -0.78939 -0.00057 0.00000 -0.14131 -0.14132 -0.93071 D44 -0.02070 0.00039 0.00000 0.00705 0.00697 -0.01372 D45 3.12236 0.00023 0.00000 0.00007 -0.00000 3.12236 D46 3.00827 0.00052 0.00000 0.02805 0.02810 3.03638 D47 -0.13185 0.00036 0.00000 0.02108 0.02113 -0.11073 D48 -1.75009 0.00058 0.00000 0.06323 0.06326 -1.68683 D49 1.39297 0.00042 0.00000 0.05626 0.05628 1.44925 D50 -0.01106 -0.00093 0.00000 0.35001 0.34938 0.33831 D51 2.18428 0.00049 0.00000 0.35654 0.35703 2.54131 D52 -2.08245 0.00063 0.00000 0.35603 0.35618 -1.72627 D53 3.12426 -0.00004 0.00000 0.00662 0.00660 3.13085 D54 -0.03099 -0.00005 0.00000 0.00882 0.00880 -0.02219 D55 -0.01875 0.00011 0.00000 0.01337 0.01338 -0.00538 D56 3.10918 0.00010 0.00000 0.01557 0.01558 3.12477 D57 -3.12337 -0.00001 0.00000 -0.01048 -0.01049 -3.13386 D58 0.01185 0.00006 0.00000 -0.00268 -0.00270 0.00915 D59 0.01958 -0.00016 0.00000 -0.01694 -0.01695 0.00263 D60 -3.12839 -0.00009 0.00000 -0.00914 -0.00915 -3.13754 D61 0.00561 0.00001 0.00000 -0.00058 -0.00057 0.00503 D62 3.13595 0.00003 0.00000 0.00403 0.00404 3.13999 D63 -3.12251 0.00002 0.00000 -0.00272 -0.00272 -3.12523 D64 0.00784 0.00004 0.00000 0.00189 0.00189 0.00972 D65 0.00784 -0.00009 0.00000 -0.00960 -0.00959 -0.00175 D66 -3.14066 -0.00007 0.00000 -0.00688 -0.00688 3.13565 D67 -3.12265 -0.00010 0.00000 -0.01415 -0.01415 -3.13680 D68 0.01204 -0.00008 0.00000 -0.01144 -0.01144 0.00060 D69 -0.00710 0.00004 0.00000 0.00614 0.00614 -0.00096 D70 3.13367 0.00004 0.00000 0.00458 0.00457 3.13824 D71 3.14140 0.00002 0.00000 0.00344 0.00344 -3.13834 D72 -0.00102 0.00002 0.00000 0.00188 0.00187 0.00086 D73 -3.13684 -0.00009 0.00000 -0.01040 -0.01040 3.13595 D74 0.00524 -0.00003 0.00000 -0.01073 -0.01073 -0.00549 D75 -0.00217 -0.00007 0.00000 -0.00768 -0.00769 -0.00986 D76 3.13990 -0.00001 0.00000 -0.00802 -0.00802 3.13188 D77 -0.00712 0.00009 0.00000 0.00755 0.00754 0.00042 D78 3.14089 0.00002 0.00000 -0.00029 -0.00031 3.14059 D79 3.13531 0.00008 0.00000 0.00914 0.00913 -3.13875 D80 0.00014 0.00001 0.00000 0.00129 0.00128 0.00142 D81 -0.00177 -0.00005 0.00000 -0.00040 -0.00040 -0.00218 D82 3.13821 -0.00003 0.00000 -0.00173 -0.00172 3.13649 D83 3.13630 0.00005 0.00000 0.00273 0.00272 3.13903 D84 -0.00690 0.00007 0.00000 0.00140 0.00141 -0.00549 Item Value Threshold Converged? Maximum Force 0.016537 0.000450 NO RMS Force 0.001983 0.000300 NO Maximum Displacement 0.557112 0.001800 NO RMS Displacement 0.132293 0.001200 NO Predicted change in Energy=-4.305812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.002565 -1.027848 -0.336745 2 8 0 -6.299745 -0.067306 0.441197 3 6 0 -4.932091 0.049123 0.263881 4 6 0 -4.185646 -0.714974 -0.636820 5 6 0 -2.812934 -0.519731 -0.735289 6 6 0 -2.147270 0.431394 0.044060 7 6 0 -0.700484 0.668845 -0.018892 8 6 0 0.211592 -0.309654 -0.371006 9 6 0 1.625722 -0.201385 -0.275093 10 6 0 2.308849 0.959654 0.191642 11 6 0 3.676798 1.005519 0.275514 12 6 0 4.447403 -0.106961 -0.108695 13 6 0 3.808444 -1.269005 -0.577915 14 6 0 2.440426 -1.307977 -0.655750 15 1 0 1.956736 -2.207277 -1.019399 16 1 0 4.404852 -2.119607 -0.874715 17 7 0 5.848293 -0.054108 -0.028309 18 8 0 6.515978 -1.052508 -0.367586 19 8 0 6.402267 1.004823 0.386567 20 1 0 4.176654 1.895373 0.630482 21 1 0 1.742672 1.834632 0.479146 22 1 0 -0.157676 -1.216522 -0.839250 23 1 0 -0.362505 1.481722 0.607218 24 6 0 -2.920625 1.188524 0.938828 25 6 0 -4.287324 1.005775 1.053211 26 1 0 -4.872101 1.593007 1.750655 27 1 0 -2.433760 1.936498 1.556232 28 1 0 -2.268196 -1.119863 -1.452430 29 1 0 -4.659106 -1.457520 -1.263361 30 1 0 -8.044291 -0.943592 -0.036919 31 1 0 -6.913378 -0.815401 -1.404960 32 1 0 -6.646647 -2.040865 -0.133211 33 8 0 -0.712359 2.095690 -1.605836 34 1 0 -1.247629 2.809996 -1.260563 35 1 0 0.045276 -1.347421 1.608519 36 8 0 0.041101 -1.900072 2.410990 37 1 0 -0.767000 -1.653897 2.854222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421897 0.000000 3 C 2.409872 1.384007 0.000000 4 C 2.850082 2.459880 1.397242 0.000000 5 C 4.239107 3.707649 2.410967 1.390020 0.000000 6 C 5.084121 4.201127 2.819517 2.435720 1.398260 7 C 6.534219 5.666156 4.286083 3.800414 2.527524 8 C 7.249899 6.566271 5.195120 4.423872 3.053619 9 C 8.667997 7.958899 6.584691 5.845222 4.473789 10 C 9.535816 8.673224 7.298321 6.757899 5.411140 11 C 10.888445 10.035429 8.661859 8.100030 6.742754 12 C 11.489204 10.761280 9.388188 8.670533 7.299006 13 C 10.816387 10.230257 8.879359 8.013482 6.665494 14 C 9.452529 8.895681 7.552578 6.652581 5.312762 15 H 9.062347 8.653456 7.361663 6.332629 5.067374 16 H 11.472162 10.978705 9.652890 8.707826 7.394286 17 N 12.891386 12.157115 10.784836 10.074074 8.702498 18 O 13.518600 12.878956 11.518273 10.710330 9.351344 19 O 13.577350 12.747296 11.375239 10.775385 9.407590 20 H 11.595502 10.660341 9.301197 8.851442 7.520132 21 H 9.237891 8.264338 6.912802 6.549109 5.269859 22 H 6.865902 6.378500 5.061007 4.064120 2.747129 23 H 7.160964 6.138230 4.801180 4.581431 3.436966 24 C 4.816806 3.639120 2.408274 2.776013 2.394243 25 C 3.666079 2.361335 1.397837 2.414025 2.774838 26 H 3.970515 2.551369 2.144218 3.390874 3.857945 27 H 5.765821 4.494928 3.387331 3.861203 3.380518 28 H 4.864922 4.576799 3.377660 2.122680 1.082215 29 H 2.556372 2.744069 2.162628 1.080783 2.136975 30 H 1.087285 2.009953 3.280511 3.911686 5.294759 31 H 1.092781 2.084344 2.730922 2.835604 4.165277 32 H 1.092844 2.084520 2.732295 2.840446 4.168178 33 O 7.136790 6.331492 5.048804 4.571931 3.465645 34 H 6.978666 6.057948 4.849908 4.631028 3.716608 35 H 7.318349 6.577281 5.341588 4.831380 3.787858 36 O 7.610785 6.888065 5.756915 5.344061 4.466534 37 H 7.032530 6.241092 5.192121 4.975549 4.284480 6 7 8 9 10 6 C 0.000000 7 C 1.467493 0.000000 8 C 2.507122 1.383231 0.000000 9 C 3.838976 2.496833 1.421508 0.000000 10 C 4.489748 3.030673 2.515195 1.425663 0.000000 11 C 5.856873 4.400071 3.762356 2.442683 1.371286 12 C 6.618374 5.206792 4.248764 2.828160 2.408586 13 C 6.224848 4.939454 3.728339 2.448630 2.794266 14 C 4.956016 3.765465 2.458745 1.425899 2.424363 15 H 4.993635 4.041524 2.658367 2.164987 3.408821 16 H 7.090984 5.879826 4.594897 3.429677 3.874557 17 N 8.010616 6.588568 5.652888 4.232339 3.688327 18 O 8.799050 7.427110 6.348002 4.964631 4.696963 19 O 8.575588 7.122243 6.373871 4.970725 4.098305 20 H 6.517602 5.070753 4.646164 3.423991 2.134677 21 H 4.158127 2.752474 2.768561 2.174377 1.081111 22 H 2.730265 2.126555 1.085366 2.128212 3.447061 23 H 2.146095 1.080284 2.120268 2.750339 2.753432 24 C 1.404256 2.473119 3.710928 4.906600 5.287539 25 C 2.434775 3.758769 4.898876 6.179461 6.652362 26 H 3.418554 4.624689 5.827992 7.038835 7.375479 27 H 2.152692 2.663119 3.969551 4.940009 5.030772 28 H 2.158820 2.777090 2.824051 4.170411 5.289301 29 H 3.403919 4.662705 5.083069 6.484875 7.517457 30 H 6.055741 7.518761 8.286923 9.701379 10.529107 31 H 5.135167 6.536377 7.217343 8.635384 9.526250 32 H 5.136913 6.535476 7.077363 8.475606 9.450373 33 O 2.747910 2.134108 2.857301 3.537520 3.694483 34 H 2.858171 2.534885 3.557085 4.277349 4.263942 35 H 3.227843 2.696285 2.241236 2.712785 3.529008 36 O 3.978324 3.612979 3.209050 3.551283 4.271560 37 H 3.761727 3.695178 3.628598 4.198514 4.835372 11 12 13 14 15 11 C 0.000000 12 C 1.406790 0.000000 13 C 2.432926 1.406692 0.000000 14 C 2.783547 2.402014 1.370785 0.000000 15 H 3.867489 3.382918 2.122283 1.083945 0.000000 16 H 3.408738 2.153913 1.080424 2.136740 2.453954 17 N 2.435263 1.404189 2.437011 3.685028 4.556601 18 O 3.565107 2.289123 2.724307 4.093706 4.748162 19 O 2.727730 2.302789 3.581680 4.704429 5.661897 20 H 1.080601 2.151518 3.407211 3.863979 4.947917 21 H 2.114176 3.380963 3.875223 3.413333 4.316073 22 H 4.569831 4.792869 3.975067 2.606179 2.341962 23 H 4.080780 5.115825 5.134963 4.151377 4.651180 24 C 6.633210 7.554034 7.322590 6.125035 6.257377 25 C 8.002003 8.881647 8.566017 7.316871 7.321727 26 H 8.695105 9.654026 9.432136 8.226757 8.291463 27 H 6.312360 7.368726 7.334503 6.259167 6.563627 28 H 6.545686 6.923213 6.141056 4.779247 4.384066 29 H 8.827344 9.278242 8.497339 7.127054 6.662658 30 H 11.886151 12.519885 11.869536 10.509282 10.128312 31 H 10.876194 11.456420 10.763235 9.396680 8.986929 32 H 10.771306 11.261373 10.492971 9.131542 8.650503 33 O 4.898229 5.806569 5.728477 4.735785 5.097401 34 H 5.464948 6.501448 6.532085 5.561047 5.958116 35 H 4.527823 4.885314 4.352939 3.296242 3.361397 36 O 5.120646 5.383267 4.850224 3.938557 3.941016 37 H 5.785289 6.193697 5.732572 4.767299 4.767589 16 17 18 19 20 16 H 0.000000 17 N 2.658235 0.000000 18 O 2.419242 1.248084 0.000000 19 O 3.916958 1.265047 2.194148 0.000000 20 H 4.293921 2.651200 3.893402 2.409550 0.000000 21 H 4.955416 4.547634 5.642427 4.733813 2.439439 22 H 4.651180 6.170939 6.692311 7.033481 5.534476 23 H 6.155760 6.429360 7.395004 6.785150 4.558027 24 C 8.239859 8.909175 9.786644 9.341041 7.139053 25 C 9.436038 10.248110 11.089026 10.710358 8.521091 26 H 10.331404 10.991111 11.881667 11.371810 9.122838 27 H 8.314331 8.664045 9.629799 8.961669 6.675048 28 H 6.772209 8.309112 8.851166 9.114446 7.413924 29 H 9.096413 10.672410 11.218241 11.451609 9.638422 30 H 12.532600 13.921032 14.564430 14.583507 12.564101 31 H 11.405457 12.858265 13.471450 13.558363 11.596557 32 H 11.076626 12.652340 13.201760 13.409718 11.542141 33 O 6.670015 7.081834 7.980805 7.468437 5.379934 34 H 7.510020 7.750719 8.717220 8.030728 5.816823 35 H 5.076281 6.166593 6.772145 6.887493 5.342336 36 O 5.466844 6.563630 7.096681 7.280188 5.888838 37 H 6.392957 7.391238 7.986455 8.034706 6.479355 21 22 23 24 25 21 H 0.000000 22 H 3.828711 0.000000 23 H 2.138391 3.068346 0.000000 24 C 4.730232 4.071817 2.596133 0.000000 25 C 6.113706 5.057074 3.978648 1.383599 0.000000 26 H 6.740202 6.068514 4.653631 2.151959 1.083159 27 H 4.314287 4.567322 2.323262 1.085215 2.134239 28 H 5.342947 2.199915 3.826494 3.387097 3.856611 29 H 7.406575 4.527783 5.531635 3.856618 3.401845 30 H 10.186731 7.932018 8.081268 5.634709 4.370723 31 H 9.246607 6.791203 7.227695 5.044912 4.031805 32 H 9.261486 6.579116 7.242050 5.045935 4.031875 33 O 3.231482 3.444717 2.323137 3.489227 4.586810 34 H 3.594415 4.192654 2.456901 3.203967 4.224749 35 H 3.779166 2.459654 3.028686 3.959302 4.961584 36 O 4.536009 3.327284 3.853962 4.525319 5.387278 37 H 4.910119 3.768860 3.878755 4.047986 4.765519 26 27 28 29 30 26 H 0.000000 27 H 2.470079 0.000000 28 H 4.939608 4.291946 0.000000 29 H 4.293643 4.941824 2.422025 0.000000 30 H 4.437628 6.504699 5.949623 3.636999 0.000000 31 H 4.463759 6.033953 4.655391 2.348215 1.779587 32 H 4.461277 6.035068 4.664698 2.359629 1.779520 33 O 5.368629 3.603782 3.575464 5.321597 8.090486 34 H 4.866753 3.178716 4.064747 5.463504 7.860111 35 H 5.731222 4.114909 3.843611 5.512805 8.265085 36 O 6.064420 4.644870 4.568106 5.982362 8.501804 37 H 5.349028 4.165790 4.591953 5.669351 7.862709 31 32 33 34 35 31 H 0.000000 32 H 1.786128 0.000000 33 O 6.853280 7.382106 0.000000 34 H 6.727932 7.345146 0.957059 0.000000 35 H 7.601774 6.949555 4.770860 5.214149 0.000000 36 O 8.006421 7.156727 5.715655 6.109490 0.974372 37 H 7.524738 6.606417 5.827049 6.090057 1.518385 36 37 36 O 0.000000 37 H 0.953982 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.993736 -0.880237 -0.677412 2 8 0 -6.302792 -0.107665 0.295994 3 6 0 -4.932682 0.039615 0.167222 4 6 0 -4.172746 -0.519223 -0.863546 5 6 0 -2.798769 -0.311569 -0.898540 6 6 0 -2.144996 0.451609 0.073710 7 6 0 -0.697492 0.692804 0.083422 8 6 0 0.219956 -0.191920 -0.454054 9 6 0 1.632478 -0.110444 -0.316833 10 6 0 2.308308 0.923874 0.394472 11 6 0 3.674849 0.947028 0.506072 12 6 0 4.451351 -0.061466 -0.093128 13 6 0 3.819721 -1.096371 -0.806430 14 6 0 2.453021 -1.114062 -0.910676 15 1 0 1.975009 -1.914891 -1.463049 16 1 0 4.420683 -1.866846 -1.267439 17 7 0 5.850878 -0.030841 0.017021 18 8 0 6.523777 -0.937018 -0.515674 19 8 0 6.398366 0.914997 0.654195 20 1 0 4.169155 1.740410 1.048202 21 1 0 1.737706 1.720051 0.851983 22 1 0 -0.142089 -0.978391 -1.108582 23 1 0 -0.369055 1.354159 0.871934 24 6 0 -2.931749 1.004967 1.096817 25 6 0 -4.299952 0.806148 1.150090 26 1 0 -4.895174 1.234560 1.947214 27 1 0 -2.454298 1.604291 1.865284 28 1 0 -2.243287 -0.748315 -1.718223 29 1 0 -4.636659 -1.111349 -1.639602 30 1 0 -8.039824 -0.858173 -0.381775 31 1 0 -6.888736 -0.447277 -1.675255 32 1 0 -6.640634 -1.914419 -0.687229 33 8 0 -0.686129 2.422602 -1.166413 34 1 0 -1.226647 3.049443 -0.685921 35 1 0 0.024492 -1.623795 1.259033 36 8 0 0.008527 -2.333420 1.926550 37 1 0 -0.806132 -2.184046 2.399943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9159423 0.0965571 0.0940427 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1529.4954668847 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.07D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.62D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999715 -0.023849 -0.000325 0.000198 Ang= -2.73 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= 27036012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2735 1948. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 836 25. Error on total polarization charges = 0.02445 SCF Done: E(RB3LYP) = -1012.42083344 A.U. after 16 cycles NFock= 16 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 -0.000743495 -0.001651816 -0.001478133 2 8 0.015044118 0.004231861 0.000903859 3 6 -0.011013128 -0.001530665 0.000802759 4 6 -0.001553781 0.000401918 0.000913228 5 6 -0.000264870 -0.000566911 0.000005599 6 6 -0.000398920 0.000418878 0.001594567 7 6 -0.003122256 0.007022417 -0.003813609 8 6 0.002839547 -0.004012636 -0.001791113 9 6 0.000624961 -0.000220476 0.000140489 10 6 -0.000585274 -0.000415257 0.000213722 11 6 -0.000124538 0.000233056 0.000098511 12 6 -0.005700095 0.000793056 0.000144558 13 6 0.000275387 -0.000019021 -0.000025356 14 6 -0.000314414 0.000280818 -0.000541574 15 1 -0.000011324 0.000031928 0.000002365 16 1 -0.000047075 -0.000086428 0.000044890 17 7 0.011211079 0.010121765 0.004179198 18 8 0.000659800 0.002128436 0.000810128 19 8 -0.005559459 -0.012996470 -0.004974827 20 1 -0.000039912 -0.000067358 -0.000110477 21 1 -0.000242186 0.000191252 -0.000074316 22 1 -0.000115751 0.000080245 0.000194314 23 1 0.000471545 -0.000377975 0.000795024 24 6 0.000052005 0.000539254 -0.000146741 25 6 -0.001765256 -0.000927902 0.000028087 26 1 0.000035608 0.000096126 0.000010300 27 1 -0.000430730 -0.000306393 -0.000268990 28 1 0.001095146 0.000169105 -0.000100527 29 1 -0.000138854 -0.000006896 -0.000035412 30 1 -0.000329777 -0.000282812 -0.000211958 31 1 -0.000100344 -0.000131686 -0.000256451 32 1 0.000007456 -0.000246646 -0.000106094 33 8 0.006563607 -0.009043592 -0.001981887 34 1 -0.006081421 0.006482919 0.004340254 35 1 0.001120721 -0.000992370 0.000179723 36 8 0.007959701 -0.001288719 -0.005667615 37 1 -0.009277822 0.001948999 0.006183507 ------------------------------------------------------------------- Cartesian Forces: Max 0.015044118 RMS 0.003620138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014944175 RMS 0.002060938 Search for a saddle point. Step number 18 out of a maximum of 194 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 --- -0.06145 -0.00289 0.00013 0.00102 0.00140 Eigenvalues --- 0.00505 0.00523 0.00883 0.01157 0.01242 Eigenvalues --- 0.01419 0.01526 0.01621 0.01673 0.01722 Eigenvalues --- 0.01732 0.01893 0.02043 0.02099 0.02189 Eigenvalues --- 0.02240 0.02331 0.02469 0.02594 0.02637 Eigenvalues --- 0.02667 0.02692 0.02716 0.02865 0.03294 Eigenvalues --- 0.04303 0.05027 0.05789 0.06185 0.06924 Eigenvalues --- 0.07103 0.07374 0.07394 0.07839 0.08411 Eigenvalues --- 0.08494 0.10053 0.10206 0.10419 0.10704 Eigenvalues --- 0.10957 0.11136 0.11323 0.11709 0.11792 Eigenvalues --- 0.12109 0.12653 0.13035 0.14784 0.15394 Eigenvalues --- 0.15591 0.16742 0.16848 0.17087 0.17912 Eigenvalues --- 0.18843 0.19013 0.19281 0.19820 0.20326 Eigenvalues --- 0.22639 0.23008 0.23914 0.24731 0.26508 Eigenvalues --- 0.27109 0.27879 0.28595 0.29037 0.29810 Eigenvalues --- 0.31712 0.32455 0.33017 0.33062 0.33483 Eigenvalues --- 0.33797 0.33840 0.34470 0.34632 0.34757 Eigenvalues --- 0.34828 0.35075 0.35239 0.35698 0.36058 Eigenvalues --- 0.36464 0.38457 0.38910 0.39221 0.40578 Eigenvalues --- 0.41122 0.41901 0.42660 0.42984 0.43553 Eigenvalues --- 0.43662 0.45649 0.47915 0.48557 0.52903 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D24 1 -0.84725 0.19558 0.18758 -0.13719 -0.12758 R14 D37 D36 D35 D23 1 0.12145 -0.11249 -0.10453 -0.10377 0.10307 RFO step: Lambda0=2.556560108D-04 Lambda=-4.62779734D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06794596 RMS(Int)= 0.02094315 Iteration 2 RMS(Cart)= 0.02023780 RMS(Int)= 0.00155839 Iteration 3 RMS(Cart)= 0.00159722 RMS(Int)= 0.00007177 Iteration 4 RMS(Cart)= 0.00000627 RMS(Int)= 0.00007168 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68700 0.00327 0.00000 0.02807 0.02807 2.71506 R2 2.05467 0.00023 0.00000 -0.00032 -0.00032 2.05435 R3 2.06506 0.00022 0.00000 -0.00050 -0.00050 2.06455 R4 2.06518 0.00021 0.00000 -0.00064 -0.00064 2.06453 R5 2.61539 -0.01403 0.00000 -0.07911 -0.07911 2.53628 R6 2.64040 -0.00131 0.00000 0.00208 0.00209 2.64249 R7 2.64153 -0.00136 0.00000 0.00067 0.00067 2.64220 R8 2.62676 0.00036 0.00000 0.00007 0.00008 2.62683 R9 2.04238 0.00009 0.00000 -0.00002 -0.00002 2.04237 R10 2.64233 -0.00007 0.00000 0.00103 0.00102 2.64335 R11 2.04509 0.00052 0.00000 0.00064 0.00064 2.04573 R12 2.77316 0.00053 0.00000 0.00268 0.00268 2.77584 R13 2.65366 0.00032 0.00000 -0.00056 -0.00056 2.65310 R14 2.61393 0.00504 0.00000 0.01292 0.01291 2.62684 R15 2.04144 0.00032 0.00000 -0.00007 -0.00007 2.04137 R16 4.03288 -0.00347 0.00000 0.04988 0.04988 4.08276 R17 2.68626 0.00014 0.00000 0.01371 0.01371 2.69997 R18 2.05105 -0.00011 0.00000 -0.00069 -0.00069 2.05036 R19 4.23532 0.00078 0.00000 -0.00476 -0.00476 4.23057 R20 2.69411 -0.00035 0.00000 -0.00605 -0.00607 2.68805 R21 2.69456 -0.00024 0.00000 -0.00741 -0.00742 2.68714 R22 2.59135 0.00037 0.00000 0.00783 0.00783 2.59919 R23 2.04300 0.00026 0.00000 0.00090 0.00090 2.04391 R24 2.65845 0.00042 0.00000 -0.01174 -0.01173 2.64672 R25 2.04204 -0.00011 0.00000 0.00011 0.00011 2.04215 R26 2.65826 0.00026 0.00000 -0.01279 -0.01278 2.64549 R27 2.65353 0.00627 0.00000 0.11515 0.11515 2.76868 R28 2.59041 0.00032 0.00000 0.00869 0.00869 2.59910 R29 2.04171 0.00003 0.00000 0.00013 0.00013 2.04184 R30 2.04836 -0.00002 0.00000 0.00021 0.00021 2.04857 R31 2.35854 -0.00157 0.00000 -0.01436 -0.01436 2.34418 R32 2.39059 -0.01494 0.00000 -0.04488 -0.04488 2.34572 R33 2.61462 0.00024 0.00000 0.00118 0.00117 2.61580 R34 2.05076 -0.00056 0.00000 -0.00236 -0.00236 2.04840 R35 2.04687 0.00004 0.00000 0.00029 0.00029 2.04716 R36 1.80858 0.00981 0.00000 0.02374 0.02374 1.83232 R37 1.84130 0.00006 0.00000 -0.00247 -0.00247 1.83883 R38 1.80277 0.01124 0.00000 0.05939 0.05939 1.86215 A1 1.84456 0.00060 0.00000 0.00229 0.00229 1.84685 A2 1.94244 0.00016 0.00000 -0.00566 -0.00567 1.93676 A3 1.94262 0.00007 0.00000 -0.00568 -0.00569 1.93693 A4 1.90995 -0.00030 0.00000 0.00293 0.00293 1.91288 A5 1.90976 -0.00025 0.00000 0.00338 0.00338 1.91313 A6 1.91313 -0.00026 0.00000 0.00297 0.00295 1.91607 A7 2.06596 -0.00199 0.00000 0.00248 0.00248 2.06844 A8 2.17062 -0.00032 0.00000 0.00810 0.00809 2.17871 A9 2.02755 -0.00088 0.00000 -0.00249 -0.00249 2.02506 A10 2.08501 0.00120 0.00000 -0.00562 -0.00561 2.07940 A11 2.09028 -0.00041 0.00000 0.00231 0.00231 2.09258 A12 2.11225 0.00010 0.00000 -0.00122 -0.00123 2.11103 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0.00000 -0.00765 -0.00765 2.07299 A51 2.07963 0.00035 0.00000 0.00358 0.00357 2.08321 A52 2.12292 -0.00227 0.00000 0.00407 0.00407 2.12699 A53 2.12405 -0.00023 0.00000 -0.00071 -0.00072 2.12333 A54 2.07951 0.00032 0.00000 0.00366 0.00366 2.08317 A55 2.07963 -0.00009 0.00000 -0.00295 -0.00295 2.07668 A56 2.09363 -0.00041 0.00000 0.00447 0.00446 2.09810 A57 2.07785 0.00028 0.00000 -0.00229 -0.00229 2.07556 A58 2.11170 0.00012 0.00000 -0.00217 -0.00217 2.10952 A59 1.80683 -0.00214 0.00000 -0.02554 -0.02554 1.78129 A60 1.81307 0.00246 0.00000 0.07089 0.07089 1.88396 A61 3.19893 -0.00026 0.00000 0.04432 0.04433 3.24326 A62 3.01199 0.00033 0.00000 0.00685 0.00685 3.01884 D1 -3.14017 -0.00003 0.00000 -0.00736 -0.00736 3.13566 D2 -1.06835 0.00005 0.00000 -0.00549 -0.00551 -1.07386 D3 1.07133 -0.00012 0.00000 -0.00975 -0.00973 1.06160 D4 0.00331 -0.00005 0.00000 -0.00142 -0.00141 0.00190 D5 -3.13998 -0.00007 0.00000 -0.00604 -0.00605 3.13716 D6 -3.13962 -0.00002 0.00000 -0.00154 -0.00154 -3.14116 D7 0.00445 -0.00001 0.00000 0.00596 0.00596 0.01040 D8 0.00372 -0.00001 0.00000 0.00321 0.00322 0.00695 D9 -3.13540 0.00001 0.00000 0.01071 0.01072 -3.12467 D10 -3.14072 0.00009 0.00000 0.00235 0.00234 -3.13838 D11 0.00374 -0.00001 0.00000 -0.00372 -0.00374 0.00000 D12 -0.00074 0.00007 0.00000 -0.00201 -0.00200 -0.00274 D13 -3.13946 -0.00003 0.00000 -0.00808 -0.00808 3.13564 D14 -0.00394 -0.00002 0.00000 0.00273 0.00272 -0.00122 D15 -3.12794 -0.00002 0.00000 0.01186 0.01189 -3.11605 D16 3.13523 -0.00004 0.00000 -0.00463 -0.00464 3.13059 D17 0.01123 -0.00003 0.00000 0.00450 0.00453 0.01575 D18 3.13562 -0.00010 0.00000 -0.00584 -0.00589 3.12973 D19 0.00107 -0.00001 0.00000 -0.00954 -0.00954 -0.00847 D20 -0.02402 -0.00009 0.00000 -0.01502 -0.01501 -0.03903 D21 3.12461 0.00001 0.00000 -0.01872 -0.01867 3.10594 D22 -0.49498 -0.00008 0.00000 -0.02657 -0.02654 -0.52152 D23 3.07910 0.00064 0.00000 -0.03640 -0.03641 3.04269 D24 1.52576 0.00021 0.00000 -0.00175 -0.00176 1.52400 D25 2.63947 -0.00018 0.00000 -0.02289 -0.02286 2.61661 D26 -0.06964 0.00054 0.00000 -0.03272 -0.03273 -0.10237 D27 -1.62298 0.00011 0.00000 0.00193 0.00192 -1.62106 D28 0.00200 0.00008 0.00000 0.01077 0.01078 0.01278 D29 -3.13920 0.00000 0.00000 0.01088 0.01089 -3.12831 D30 -3.13290 0.00018 0.00000 0.00738 0.00736 -3.12554 D31 0.00908 0.00011 0.00000 0.00749 0.00747 0.01655 D32 -2.98123 0.00053 0.00000 -0.03007 -0.03010 -3.01134 D33 0.25426 0.00047 0.00000 -0.00902 -0.00905 0.24521 D34 -1.31031 0.00061 0.00000 -0.06330 -0.06326 -1.37357 D35 -0.28970 -0.00015 0.00000 -0.01773 -0.01776 -0.30746 D36 2.94579 -0.00022 0.00000 0.00332 0.00329 2.94908 D37 1.38122 -0.00008 0.00000 -0.05096 -0.05091 1.33030 D38 1.35905 -0.00001 0.00000 -0.05174 -0.05175 1.30730 D39 -1.68864 -0.00008 0.00000 -0.03069 -0.03070 -1.71934 D40 3.02996 0.00007 0.00000 -0.08497 -0.08490 2.94506 D41 1.05214 -0.00003 0.00000 -0.20409 -0.20421 0.84794 D42 -2.99585 -0.00050 0.00000 -0.20344 -0.20328 3.08406 D43 -0.93071 -0.00042 0.00000 -0.21141 -0.21146 -1.14217 D44 -0.01372 0.00014 0.00000 0.03427 0.03428 0.02055 D45 3.12236 0.00015 0.00000 0.02802 0.02804 -3.13279 D46 3.03638 0.00019 0.00000 0.01337 0.01331 3.04969 D47 -0.11073 0.00020 0.00000 0.00713 0.00708 -0.10365 D48 -1.68683 0.00032 0.00000 0.08820 0.08824 -1.59859 D49 1.44925 0.00032 0.00000 0.08196 0.08200 1.53125 D50 0.33831 0.00031 0.00000 0.36812 0.36749 0.70581 D51 2.54131 -0.00028 0.00000 0.35819 0.35848 2.89979 D52 -1.72627 0.00012 0.00000 0.36485 0.36519 -1.36108 D53 3.13085 -0.00008 0.00000 -0.01150 -0.01149 3.11936 D54 -0.02219 -0.00009 0.00000 -0.01907 -0.01906 -0.04124 D55 -0.00538 -0.00009 0.00000 -0.00542 -0.00542 -0.01079 D56 3.12477 -0.00010 0.00000 -0.01299 -0.01298 3.11179 D57 -3.13386 0.00012 0.00000 0.01037 0.01039 -3.12347 D58 0.00915 0.00002 0.00000 0.00788 0.00789 0.01704 D59 0.00263 0.00013 0.00000 0.00457 0.00456 0.00719 D60 -3.13754 0.00003 0.00000 0.00207 0.00206 -3.13549 D61 0.00503 -0.00001 0.00000 0.00192 0.00192 0.00696 D62 3.13999 -0.00001 0.00000 0.00261 0.00261 -3.14058 D63 -3.12523 0.00001 0.00000 0.00942 0.00943 -3.11580 D64 0.00972 0.00001 0.00000 0.01012 0.01012 0.01985 D65 -0.00175 0.00008 0.00000 0.00267 0.00267 0.00093 D66 3.13565 0.00006 0.00000 0.00135 0.00134 3.13699 D67 -3.13680 0.00008 0.00000 0.00200 0.00202 -3.13478 D68 0.00060 0.00006 0.00000 0.00068 0.00068 0.00128 D69 -0.00096 -0.00004 0.00000 -0.00349 -0.00350 -0.00446 D70 3.13824 0.00000 0.00000 -0.00060 -0.00060 3.13764 D71 -3.13834 -0.00003 0.00000 -0.00218 -0.00218 -3.14052 D72 0.00086 0.00001 0.00000 0.00071 0.00072 0.00157 D73 3.13595 0.00001 0.00000 0.00007 0.00006 3.13602 D74 -0.00549 0.00007 0.00000 0.00192 0.00192 -0.00357 D75 -0.00986 -0.00001 0.00000 -0.00119 -0.00119 -0.01105 D76 3.13188 0.00006 0.00000 0.00066 0.00067 3.13254 D77 0.00042 -0.00006 0.00000 -0.00023 -0.00023 0.00018 D78 3.14059 0.00004 0.00000 0.00228 0.00228 -3.14032 D79 -3.13875 -0.00011 0.00000 -0.00317 -0.00317 3.14127 D80 0.00142 -0.00001 0.00000 -0.00066 -0.00066 0.00076 D81 -0.00218 -0.00011 0.00000 -0.00519 -0.00520 -0.00738 D82 3.13649 -0.00001 0.00000 0.00101 0.00099 3.13749 D83 3.13903 -0.00004 0.00000 -0.00529 -0.00531 3.13372 D84 -0.00549 0.00006 0.00000 0.00090 0.00089 -0.00460 Item Value Threshold Converged? Maximum Force 0.014944 0.000450 NO RMS Force 0.002061 0.000300 NO Maximum Displacement 0.416009 0.001800 NO RMS Displacement 0.064257 0.001200 NO Predicted change in Energy=-3.543281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.978610 -1.039205 -0.388328 2 8 0 -6.270117 -0.088642 0.423284 3 6 0 -4.943700 0.032273 0.257927 4 6 0 -4.182610 -0.702287 -0.656697 5 6 0 -2.810910 -0.493866 -0.741928 6 6 0 -2.155186 0.440386 0.066678 7 6 0 -0.705720 0.671453 0.008715 8 6 0 0.197374 -0.326185 -0.339744 9 6 0 1.620539 -0.219243 -0.272449 10 6 0 2.305161 0.937982 0.191771 11 6 0 3.677958 0.984973 0.262693 12 6 0 4.430805 -0.126192 -0.137513 13 6 0 3.799667 -1.283098 -0.609785 14 6 0 2.426225 -1.320534 -0.672486 15 1 0 1.939140 -2.217649 -1.037333 16 1 0 4.393443 -2.131375 -0.918533 17 7 0 5.893440 -0.076273 -0.068291 18 8 0 6.542294 -1.072750 -0.421595 19 8 0 6.448425 0.955426 0.342090 20 1 0 4.182073 1.872059 0.618749 21 1 0 1.739879 1.813281 0.481844 22 1 0 -0.187769 -1.231839 -0.796565 23 1 0 -0.356035 1.488942 0.622200 24 6 0 -2.941501 1.174446 0.968877 25 6 0 -4.307660 0.975952 1.070250 26 1 0 -4.901569 1.546983 1.773641 27 1 0 -2.470020 1.916366 1.603104 28 1 0 -2.250796 -1.059400 -1.475660 29 1 0 -4.646380 -1.427979 -1.309662 30 1 0 -8.019962 -0.970927 -0.083782 31 1 0 -6.889819 -0.791047 -1.448574 32 1 0 -6.611211 -2.053180 -0.213867 33 8 0 -0.686966 2.150956 -1.565610 34 1 0 -1.372956 2.769448 -1.270572 35 1 0 0.058958 -1.204926 1.714646 36 8 0 0.109754 -1.679930 2.562376 37 1 0 -0.795907 -1.707321 2.949748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436749 0.000000 3 C 2.388843 1.342142 0.000000 4 C 2.828984 2.429116 1.398347 0.000000 5 C 4.218075 3.672607 2.413572 1.390060 0.000000 6 C 5.065732 4.164095 2.824702 2.437093 1.398801 7 C 6.514073 5.631352 4.293150 3.797197 2.520567 8 C 7.211484 6.516677 5.188096 4.407513 3.039677 9 C 8.638932 7.922345 6.590432 5.835883 4.464703 10 C 9.509689 8.639614 7.305523 6.745484 5.394085 11 C 10.866627 10.007129 8.674137 8.092012 6.730649 12 C 11.448635 10.715672 9.384179 8.648258 7.276189 13 C 10.783311 10.192865 8.884233 8.003518 6.658834 14 C 9.413332 8.851250 7.550599 6.637709 5.302431 15 H 9.018659 8.605694 7.356177 6.317993 5.061784 16 H 11.436676 10.940052 9.656484 8.698250 7.390218 17 N 12.911985 12.173493 10.842593 10.112612 8.740359 18 O 13.520987 12.877894 11.559017 10.733876 9.376574 19 O 13.594019 12.761582 11.429777 10.805763 9.434555 20 H 11.578018 10.636297 9.316369 8.844317 7.506720 21 H 9.214442 8.232908 6.920430 6.534542 5.246925 22 H 6.805828 6.307922 5.032774 4.032213 2.725519 23 H 7.160391 6.124109 4.827137 4.591269 3.437846 24 C 4.800053 3.601769 2.412220 2.775783 2.393151 25 C 3.649970 2.324470 1.398193 2.411321 2.772114 26 H 3.959366 2.524214 2.143247 3.388608 3.855387 27 H 5.747050 4.455644 3.387978 3.859665 3.380029 28 H 4.851281 4.550087 3.383608 2.128411 1.082552 29 H 2.537578 2.726435 2.162885 1.080775 2.136315 30 H 1.087116 2.024228 3.253700 3.889173 5.272093 31 H 1.092515 2.093145 2.716134 2.822042 4.150321 32 H 1.092504 2.093255 2.711512 2.814092 4.141570 33 O 7.151777 6.335856 5.092533 4.602896 3.490656 34 H 6.834292 5.917770 4.751699 4.508208 3.605051 35 H 7.346926 6.555219 5.355304 4.885368 3.844021 36 O 7.704680 6.914526 5.812015 5.453679 4.566776 37 H 7.057971 6.242605 5.241782 5.048396 4.377348 6 7 8 9 10 6 C 0.000000 7 C 1.468913 0.000000 8 C 2.507459 1.390065 0.000000 9 C 3.847886 2.506765 1.428764 0.000000 10 C 4.489760 3.028192 2.514635 1.422454 0.000000 11 C 5.861789 4.402207 3.767828 2.443253 1.375431 12 C 6.613470 5.200144 4.242974 2.815041 2.399845 13 C 6.236047 4.949881 3.736994 2.448302 2.794501 14 C 4.963520 3.773742 2.463174 1.421971 2.421259 15 H 5.004748 4.054184 2.664210 2.163373 3.406270 16 H 7.104164 5.892121 4.604423 3.429675 3.874874 17 N 8.066322 6.641832 5.708005 4.280164 3.737927 18 O 8.841615 7.467336 6.389215 4.997438 4.729964 19 O 8.623413 7.167536 6.417403 5.006594 4.146027 20 H 6.520378 5.069922 4.650678 3.424796 2.139535 21 H 4.150752 2.740178 2.762542 2.171255 1.081588 22 H 2.722545 2.130555 1.085002 2.137762 3.449584 23 H 2.155231 1.080246 2.127506 2.761365 2.751506 24 C 1.403958 2.484680 3.717112 4.929044 5.309169 25 C 2.434569 3.767433 4.896832 6.194746 6.671024 26 H 3.417733 4.635372 5.828754 7.060024 7.403388 27 H 2.153658 2.684146 3.989822 4.981084 5.074589 28 H 2.153440 2.754357 2.796685 4.140148 5.246580 29 H 3.404577 4.655592 5.061289 6.466153 7.495065 30 H 6.034073 7.496940 8.246564 9.671602 10.503714 31 H 5.121441 6.519638 7.188456 8.610251 9.498838 32 H 5.113974 6.507534 7.025325 8.433770 9.413463 33 O 2.783180 2.160505 2.901901 3.551717 3.675938 34 H 2.797258 2.546245 3.593788 4.346209 4.361337 35 H 3.213298 2.648722 2.238720 2.712684 3.457836 36 O 3.981733 3.565835 3.203530 3.528783 4.158490 37 H 3.843485 3.783699 3.703364 4.293733 4.921451 11 12 13 14 15 11 C 0.000000 12 C 1.400582 0.000000 13 C 2.433141 1.399931 0.000000 14 C 2.785096 2.393949 1.375382 0.000000 15 H 3.869153 3.375242 2.125498 1.084057 0.000000 16 H 3.408642 2.152242 1.080495 2.141950 2.458691 17 N 2.478741 1.465123 2.476596 3.732937 4.600111 18 O 3.592617 2.331322 2.757112 4.131146 4.783195 19 O 2.771762 2.338955 3.596245 4.731539 5.683737 20 H 1.080661 2.151001 3.407425 3.865610 4.949653 21 H 2.119026 3.374350 3.875815 3.409449 4.312307 22 H 4.580407 4.794583 3.992137 2.618440 2.356594 23 H 4.081216 5.108782 5.145080 4.160570 4.664836 24 C 6.659718 7.567473 7.346771 6.142596 6.273105 25 C 8.026352 8.890116 8.582224 7.325038 7.325537 26 H 8.729668 9.671878 9.455241 8.240313 8.298755 27 H 6.360962 7.404267 7.378511 6.295161 6.595656 28 H 6.507800 6.877885 6.116199 4.752663 4.369124 29 H 8.808476 9.244667 8.476233 7.102062 6.638284 30 H 11.865366 12.479505 11.835445 10.468601 10.082028 31 H 10.851755 11.415666 10.733629 9.363297 8.952923 32 H 10.738924 11.209158 10.446826 9.078676 8.591487 33 O 4.873887 5.780696 5.730289 4.747723 5.124473 34 H 5.571982 6.584238 6.604226 5.614218 5.991287 35 H 4.472247 4.869005 4.404770 3.363885 3.483401 36 O 5.012218 5.326817 4.882165 3.994939 4.073536 37 H 5.872323 6.272931 5.828339 4.863365 4.861865 16 17 18 19 20 16 H 0.000000 17 N 2.682601 0.000000 18 O 2.446466 1.240484 0.000000 19 O 3.916690 1.241299 2.169222 0.000000 20 H 4.293646 2.682685 3.914698 2.460307 0.000000 21 H 4.956083 4.596208 5.675259 4.788094 2.446734 22 H 4.670284 6.232722 6.742378 7.079529 5.543718 23 H 6.167503 6.479399 7.432275 6.831089 4.554252 24 C 8.263908 8.983107 9.845084 9.413371 7.166210 25 C 9.450922 10.318231 11.142005 10.780723 8.548825 26 H 10.352554 11.070678 11.943369 11.455202 9.162532 27 H 8.357631 8.758518 9.708554 9.058268 6.724675 28 H 6.753180 8.323210 8.856053 9.112639 7.373046 29 H 9.075580 10.698408 11.229483 11.467503 9.620322 30 H 12.495442 13.942145 14.566529 14.602275 12.548536 31 H 11.374947 12.877414 13.474260 13.570755 11.573795 32 H 11.027470 12.660792 13.191630 13.413236 11.515022 33 O 6.675899 7.106635 7.997703 7.482140 5.343851 34 H 7.575840 7.895830 8.839368 8.189344 5.935755 35 H 5.155551 6.204346 6.827492 6.883046 5.260124 36 O 5.538097 6.553102 7.116904 7.214813 5.742655 37 H 6.486353 7.517729 8.100483 8.146806 6.559405 21 22 23 24 25 21 H 0.000000 22 H 3.823991 0.000000 23 H 2.125500 3.073086 0.000000 24 C 4.749804 4.060792 2.627495 0.000000 25 C 6.133520 5.033173 4.009894 1.384220 0.000000 26 H 6.771152 6.045471 4.689464 2.151347 1.083312 27 H 4.357879 4.569275 2.369346 1.083967 2.131955 28 H 5.292410 2.178758 3.805941 3.382736 3.854218 29 H 7.382382 4.492322 5.536026 3.856290 3.399646 30 H 10.164952 7.868886 8.079922 5.612618 4.347794 31 H 9.218499 6.748102 7.223350 5.029557 4.016753 32 H 9.228989 6.501903 7.236910 5.028243 4.016335 33 O 3.193066 3.504844 2.309608 3.529891 4.630099 34 H 3.697967 4.199958 2.501281 3.165359 4.160356 35 H 3.668088 2.523446 2.936424 3.901325 4.923294 36 O 4.380461 3.401733 3.744728 4.471785 5.365975 37 H 4.991533 3.825020 3.978325 4.102683 4.802590 26 27 28 29 30 26 H 0.000000 27 H 2.465351 0.000000 28 H 4.937386 4.287427 0.000000 29 H 4.292118 4.940182 2.429450 0.000000 30 H 4.417495 6.479498 5.935353 3.618388 0.000000 31 H 4.449965 6.014769 4.646856 2.336235 1.781078 32 H 4.453564 6.017320 4.646820 2.334996 1.781227 33 O 5.410940 3.643496 3.572120 5.343337 8.106467 34 H 4.817963 3.192070 3.933540 5.323085 7.718909 35 H 5.673034 4.018786 3.941344 5.597892 8.279978 36 O 6.012356 4.528662 4.718367 6.138157 8.578876 37 H 5.369375 4.212744 4.703269 5.748630 7.869660 31 32 33 34 35 31 H 0.000000 32 H 1.787486 0.000000 33 O 6.866183 7.389091 0.000000 34 H 6.568453 7.198172 0.969620 0.000000 35 H 7.646094 6.994988 4.751677 5.172770 0.000000 36 O 8.116147 7.281361 5.687769 6.056969 0.973064 37 H 7.571034 6.629166 5.940255 6.179445 1.583878 36 37 36 O 0.000000 37 H 0.985408 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.973229 -0.895050 -0.747943 2 8 0 -6.280766 -0.139449 0.258938 3 6 0 -4.952087 0.012421 0.145395 4 6 0 -4.174004 -0.511797 -0.891504 5 6 0 -2.801604 -0.291497 -0.907405 6 6 0 -2.161813 0.448861 0.092186 7 6 0 -0.712170 0.685412 0.109045 8 6 0 0.199124 -0.216349 -0.428219 9 6 0 1.620696 -0.127680 -0.315800 10 6 0 2.294558 0.903715 0.395191 11 6 0 3.665860 0.933086 0.497565 12 6 0 4.428077 -0.068450 -0.116910 13 6 0 3.807824 -1.097880 -0.834800 14 6 0 2.435717 -1.119661 -0.927123 15 1 0 1.957049 -1.918220 -1.482425 16 1 0 4.408806 -1.861800 -1.306729 17 7 0 5.889225 -0.035953 -0.014062 18 8 0 6.546393 -0.935277 -0.560091 19 8 0 6.434684 0.884366 0.615470 20 1 0 4.161726 1.723695 1.042434 21 1 0 1.722311 1.697978 0.855096 22 1 0 -0.176061 -1.003815 -1.073480 23 1 0 -0.374826 1.353471 0.888037 24 6 0 -2.964909 0.975258 1.116413 25 6 0 -4.332061 0.761221 1.150288 26 1 0 -4.939053 1.170358 1.948869 27 1 0 -2.505941 1.564935 1.901660 28 1 0 -2.227912 -0.688777 -1.735030 29 1 0 -4.624991 -1.081643 -1.691479 30 1 0 -8.019681 -0.891937 -0.453408 31 1 0 -6.867404 -0.427330 -1.729588 32 1 0 -6.606228 -1.923333 -0.786791 33 8 0 -0.670915 2.465677 -1.114366 34 1 0 -1.363288 3.008074 -0.706214 35 1 0 0.028705 -1.511473 1.389878 36 8 0 0.066564 -2.155842 2.118033 37 1 0 -0.845356 -2.263961 2.475443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9126798 0.0960562 0.0940448 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.8897273464 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.07D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 9.14D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 0.004087 -0.000123 -0.000589 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= 27126147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2488. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1713 556. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2488. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 638 105. Error on total polarization charges = 0.02458 SCF Done: E(RB3LYP) = -1012.41981108 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001140612 0.002134736 0.001920356 2 8 -0.016935249 -0.005071893 -0.001372490 3 6 0.012906831 0.001588572 -0.001304769 4 6 0.000678364 -0.000241827 -0.000571786 5 6 -0.000441003 0.000181482 0.000223219 6 6 0.000706724 0.000079093 -0.000063895 7 6 0.002033125 -0.001849535 -0.002116714 8 6 -0.001925588 0.003719560 -0.000274642 9 6 -0.001371937 -0.000214688 0.000806726 10 6 0.000326740 0.000552157 -0.000361807 11 6 0.000041579 -0.000331340 -0.000121585 12 6 0.019874184 0.001332032 0.001246185 13 6 -0.000346558 0.000315259 0.000179609 14 6 0.000782791 -0.000528295 -0.000328300 15 1 -0.000037836 0.000123661 0.000056353 16 1 0.000160298 -0.000021490 -0.000036680 17 7 -0.016917036 -0.000851006 -0.000692815 18 8 -0.001018474 -0.001872458 -0.000848552 19 8 -0.002912719 0.001314740 0.000375440 20 1 0.000277694 0.000128198 -0.000107232 21 1 0.000158710 -0.000186189 0.000254017 22 1 0.000406037 -0.000065057 0.000121348 23 1 -0.000202147 -0.000644149 0.000608516 24 6 -0.000434889 0.000318195 -0.000151898 25 6 0.002027888 0.000888789 0.000538130 26 1 -0.000017434 -0.000041174 0.000042617 27 1 0.000413015 0.000103946 0.000278763 28 1 0.000116334 -0.000410630 0.000062588 29 1 -0.000003233 -0.000072304 0.000025474 30 1 0.000291464 0.000225151 0.000168726 31 1 0.000127225 0.000112858 0.000297958 32 1 0.000052375 0.000316459 0.000123017 33 8 -0.001516343 0.001932755 0.001302607 34 1 0.001775668 -0.002640598 -0.000687744 35 1 -0.005065222 0.000380723 0.000674565 36 8 -0.012815056 -0.003810933 0.012003216 37 1 0.017663068 0.003105199 -0.012268522 ------------------------------------------------------------------- Cartesian Forces: Max 0.019874184 RMS 0.004327863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021141648 RMS 0.002667528 Search for a saddle point. Step number 19 out of a maximum of 194 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 --- -0.06111 -0.00888 0.00008 0.00112 0.00140 Eigenvalues --- 0.00505 0.00524 0.00883 0.01160 0.01266 Eigenvalues --- 0.01419 0.01525 0.01621 0.01673 0.01722 Eigenvalues --- 0.01732 0.01893 0.02044 0.02099 0.02189 Eigenvalues --- 0.02240 0.02331 0.02469 0.02595 0.02639 Eigenvalues --- 0.02667 0.02692 0.02716 0.02866 0.03305 Eigenvalues --- 0.04304 0.05161 0.05790 0.06213 0.06952 Eigenvalues --- 0.07176 0.07375 0.07486 0.07889 0.08411 Eigenvalues --- 0.08495 0.10089 0.10397 0.10603 0.10789 Eigenvalues --- 0.11124 0.11277 0.11427 0.11722 0.11848 Eigenvalues --- 0.12150 0.12656 0.13058 0.14819 0.15394 Eigenvalues --- 0.15572 0.16742 0.16883 0.17067 0.17922 Eigenvalues --- 0.18843 0.19012 0.19283 0.19821 0.20380 Eigenvalues --- 0.22711 0.23015 0.23889 0.24835 0.26611 Eigenvalues --- 0.27141 0.27883 0.28596 0.29116 0.30502 Eigenvalues --- 0.31955 0.32517 0.33025 0.33069 0.33483 Eigenvalues --- 0.33799 0.33841 0.34563 0.34632 0.34758 Eigenvalues --- 0.34845 0.35083 0.35263 0.35704 0.36062 Eigenvalues --- 0.36508 0.38469 0.38911 0.39273 0.40590 Eigenvalues --- 0.41176 0.41926 0.42664 0.42991 0.43567 Eigenvalues --- 0.43668 0.45755 0.47931 0.48592 0.52897 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D24 1 0.84705 -0.19632 -0.18610 0.13881 0.12951 R14 D37 D35 D36 D23 1 -0.12239 0.11513 0.10513 0.10447 -0.10144 RFO step: Lambda0=7.853679684D-05 Lambda=-1.23495768D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.908 Iteration 1 RMS(Cart)= 0.04809085 RMS(Int)= 0.01373665 Iteration 2 RMS(Cart)= 0.01585502 RMS(Int)= 0.00074494 Iteration 3 RMS(Cart)= 0.00072451 RMS(Int)= 0.00011417 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00011417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71506 -0.00405 0.00000 -0.02039 -0.02039 2.69467 R2 2.05435 -0.00022 0.00000 0.00043 0.00043 2.05478 R3 2.06455 -0.00026 0.00000 0.00035 0.00035 2.06490 R4 2.06453 -0.00025 0.00000 0.00038 0.00038 2.06492 R5 2.53628 0.01549 0.00000 0.08338 0.08338 2.61966 R6 2.64249 0.00092 0.00000 -0.00384 -0.00384 2.63865 R7 2.64220 0.00185 0.00000 -0.00149 -0.00149 2.64072 R8 2.62683 0.00007 0.00000 0.00035 0.00035 2.62718 R9 2.04237 0.00004 0.00000 0.00010 0.00010 2.04247 R10 2.64335 0.00019 0.00000 0.00043 0.00043 2.64378 R11 2.04573 0.00023 0.00000 -0.00053 -0.00053 2.04519 R12 2.77584 -0.00062 0.00000 0.00243 0.00243 2.77828 R13 2.65310 -0.00004 0.00000 0.00088 0.00088 2.65398 R14 2.62684 -0.00420 0.00000 -0.01320 -0.01320 2.61364 R15 2.04137 -0.00021 0.00000 0.00059 0.00059 2.04196 R16 4.08276 -0.00092 0.00000 0.04934 0.04934 4.13210 R17 2.69997 -0.00097 0.00000 -0.01705 -0.01705 2.68292 R18 2.05036 -0.00014 0.00000 -0.00179 -0.00179 2.04856 R19 4.23057 0.00052 0.00000 0.06878 0.06878 4.29935 R20 2.68805 0.00034 0.00000 0.00525 0.00523 2.69328 R21 2.68714 0.00055 0.00000 0.00599 0.00597 2.69310 R22 2.59919 -0.00038 0.00000 -0.00910 -0.00910 2.59009 R23 2.04391 -0.00016 0.00000 0.00020 0.00020 2.04411 R24 2.64672 -0.00063 0.00000 0.01602 0.01604 2.66276 R25 2.04215 0.00020 0.00000 -0.00033 -0.00033 2.04182 R26 2.64549 -0.00042 0.00000 0.01612 0.01614 2.66163 R27 2.76868 -0.02092 0.00000 -0.18193 -0.18193 2.58675 R28 2.59910 -0.00046 0.00000 -0.00901 -0.00902 2.59008 R29 2.04184 0.00011 0.00000 0.00004 0.00004 2.04188 R30 2.04857 -0.00011 0.00000 -0.00041 -0.00041 2.04816 R31 2.34418 0.00121 0.00000 0.02521 0.02521 2.36939 R32 2.34572 -0.00008 0.00000 0.01515 0.01515 2.36086 R33 2.61580 -0.00032 0.00000 0.00004 0.00004 2.61583 R34 2.04840 0.00041 0.00000 0.00025 0.00025 2.04865 R35 2.04716 0.00001 0.00000 -0.00020 -0.00020 2.04696 R36 1.83232 -0.00316 0.00000 0.00181 0.00181 1.83412 R37 1.83883 0.00037 0.00000 -0.03395 -0.03395 1.80488 R38 1.86215 -0.02114 0.00000 -0.07598 -0.07598 1.78617 A1 1.84685 -0.00042 0.00000 -0.00001 -0.00001 1.84684 A2 1.93676 -0.00018 0.00000 0.00354 0.00354 1.94030 A3 1.93693 -0.00022 0.00000 0.00306 0.00306 1.93999 A4 1.91288 0.00030 0.00000 -0.00200 -0.00200 1.91088 A5 1.91313 0.00026 0.00000 -0.00228 -0.00228 1.91085 A6 1.91607 0.00026 0.00000 -0.00234 -0.00235 1.91373 A7 2.06844 0.00149 0.00000 -0.00651 -0.00651 2.06193 A8 2.17871 -0.00033 0.00000 -0.01067 -0.01067 2.16804 A9 2.02506 0.00117 0.00000 0.00407 0.00407 2.02912 A10 2.07940 -0.00085 0.00000 0.00661 0.00661 2.08601 A11 2.09258 0.00019 0.00000 -0.00373 -0.00374 2.08885 A12 2.11103 -0.00009 0.00000 0.00186 0.00186 2.11289 A13 2.07953 -0.00010 0.00000 0.00188 0.00188 2.08141 A14 2.12619 0.00016 0.00000 0.00072 0.00071 2.12691 A15 2.06439 -0.00015 0.00000 -0.00255 -0.00255 2.06185 A16 2.09229 0.00000 0.00000 0.00192 0.00192 2.09421 A17 2.14697 0.00104 0.00000 0.00693 0.00694 2.15391 A18 2.04669 0.00014 0.00000 -0.00017 -0.00018 2.04651 A19 2.08951 -0.00118 0.00000 -0.00678 -0.00677 2.08274 A20 2.13894 0.00064 0.00000 0.00865 0.00834 2.14728 A21 1.99990 -0.00062 0.00000 -0.00943 -0.00928 1.99062 A22 1.71635 0.00011 0.00000 0.01974 0.01936 1.73571 A23 2.06596 -0.00015 0.00000 -0.00158 -0.00146 2.06450 A24 1.87881 -0.00021 0.00000 0.01750 0.01716 1.89597 A25 1.46338 0.00024 0.00000 -0.03917 -0.03904 1.42434 A26 2.19150 -0.00020 0.00000 -0.00052 -0.00117 2.19032 A27 2.06461 0.00042 0.00000 0.00768 0.00787 2.07247 A28 1.58230 -0.00040 0.00000 -0.03478 -0.03478 1.54752 A29 2.02182 -0.00020 0.00000 -0.00444 -0.00433 2.01749 A30 1.61856 0.00030 0.00000 -0.01960 -0.01969 1.59887 A31 1.60759 -0.00006 0.00000 0.03365 0.03372 1.64131 A32 2.15997 0.00006 0.00000 -0.00058 -0.00056 2.15941 A33 2.08651 -0.00001 0.00000 0.00136 0.00138 2.08789 A34 2.03665 -0.00005 0.00000 -0.00072 -0.00079 2.03586 A35 2.12351 -0.00015 0.00000 -0.00130 -0.00134 2.12217 A36 2.08789 0.00018 0.00000 -0.00329 -0.00328 2.08461 A37 2.07164 -0.00002 0.00000 0.00454 0.00456 2.07619 A38 2.08824 -0.00004 0.00000 0.01282 0.01284 2.10108 A39 2.10671 0.00022 0.00000 -0.00114 -0.00116 2.10556 A40 2.08822 -0.00019 0.00000 -0.01168 -0.01169 2.07653 A41 2.10563 0.00050 0.00000 -0.02213 -0.02208 2.08355 A42 2.08987 -0.00078 0.00000 0.00817 0.00814 2.09802 A43 2.08767 0.00028 0.00000 0.01395 0.01393 2.10160 A44 2.08068 -0.00010 0.00000 0.01298 0.01300 2.09367 A45 2.09144 -0.00007 0.00000 -0.00979 -0.00980 2.08164 A46 2.11107 0.00017 0.00000 -0.00319 -0.00320 2.10787 A47 2.13163 -0.00015 0.00000 -0.00171 -0.00174 2.12989 A48 2.07262 -0.00002 0.00000 -0.00199 -0.00198 2.07064 A49 2.07893 0.00017 0.00000 0.00369 0.00371 2.08264 A50 2.07299 -0.00052 0.00000 0.01496 0.01496 2.08795 A51 2.08321 -0.00352 0.00000 -0.01619 -0.01619 2.06701 A52 2.12699 0.00403 0.00000 0.00123 0.00123 2.12822 A53 2.12333 0.00006 0.00000 0.00063 0.00062 2.12395 A54 2.08317 -0.00027 0.00000 -0.00019 -0.00019 2.08298 A55 2.07668 0.00021 0.00000 -0.00044 -0.00044 2.07624 A56 2.09810 0.00030 0.00000 -0.00416 -0.00416 2.09393 A57 2.07556 -0.00017 0.00000 0.00340 0.00340 2.07896 A58 2.10952 -0.00013 0.00000 0.00076 0.00076 2.11028 A59 1.78129 -0.00117 0.00000 -0.03647 -0.03647 1.74482 A60 1.88396 -0.00933 0.00000 -0.13316 -0.13316 1.75080 A61 3.24326 -0.00025 0.00000 0.03659 0.03659 3.27985 A62 3.01884 0.00035 0.00000 0.03639 0.03639 3.05523 D1 3.13566 0.00001 0.00000 -0.00302 -0.00302 3.13263 D2 -1.07386 0.00001 0.00000 -0.00353 -0.00354 -1.07740 D3 1.06160 0.00006 0.00000 -0.00193 -0.00192 1.05967 D4 0.00190 0.00005 0.00000 -0.00049 -0.00048 0.00141 D5 3.13716 0.00016 0.00000 0.00050 0.00050 3.13766 D6 -3.14116 0.00013 0.00000 0.00348 0.00347 -3.13769 D7 0.01040 -0.00000 0.00000 0.00304 0.00304 0.01344 D8 0.00695 0.00001 0.00000 0.00247 0.00247 0.00942 D9 -3.12467 -0.00012 0.00000 0.00203 0.00204 -3.12264 D10 -3.13838 -0.00011 0.00000 -0.00210 -0.00210 -3.14048 D11 0.00000 -0.00003 0.00000 -0.00366 -0.00367 -0.00367 D12 -0.00274 -0.00001 0.00000 -0.00123 -0.00123 -0.00397 D13 3.13564 0.00008 0.00000 -0.00280 -0.00281 3.13284 D14 -0.00122 0.00000 0.00000 0.00259 0.00259 0.00138 D15 -3.11605 -0.00024 0.00000 -0.00131 -0.00131 -3.11736 D16 3.13059 0.00013 0.00000 0.00302 0.00302 3.13361 D17 0.01575 -0.00011 0.00000 -0.00088 -0.00088 0.01487 D18 3.12973 -0.00016 0.00000 -0.01237 -0.01239 3.11735 D19 -0.00847 -0.00001 0.00000 -0.00853 -0.00853 -0.01700 D20 -0.03903 0.00008 0.00000 -0.00848 -0.00848 -0.04751 D21 3.10594 0.00023 0.00000 -0.00463 -0.00462 3.10132 D22 -0.52152 0.00016 0.00000 0.01882 0.01876 -0.50276 D23 3.04269 0.00054 0.00000 0.02560 0.02558 3.06827 D24 1.52400 0.00030 0.00000 0.06122 0.06130 1.58530 D25 2.61661 0.00001 0.00000 0.01490 0.01484 2.63145 D26 -0.10237 0.00039 0.00000 0.02168 0.02166 -0.08071 D27 -1.62106 0.00015 0.00000 0.05730 0.05738 -1.56368 D28 0.01278 0.00001 0.00000 0.00980 0.00980 0.02259 D29 -3.12831 -0.00013 0.00000 0.00405 0.00405 -3.12426 D30 -3.12554 0.00015 0.00000 0.01348 0.01347 -3.11207 D31 0.01655 0.00001 0.00000 0.00773 0.00772 0.02426 D32 -3.01134 0.00042 0.00000 0.00381 0.00388 -3.00746 D33 0.24521 0.00022 0.00000 -0.02553 -0.02553 0.21968 D34 -1.37357 0.00049 0.00000 -0.04530 -0.04520 -1.41877 D35 -0.30746 -0.00008 0.00000 -0.00487 -0.00485 -0.31231 D36 2.94908 -0.00027 0.00000 -0.03421 -0.03425 2.91483 D37 1.33030 -0.00000 0.00000 -0.05398 -0.05393 1.27638 D38 1.30730 0.00005 0.00000 -0.04221 -0.04226 1.26504 D39 -1.71934 -0.00015 0.00000 -0.07155 -0.07167 -1.79101 D40 2.94506 0.00012 0.00000 -0.09131 -0.09134 2.85372 D41 0.84794 -0.00075 0.00000 -0.21641 -0.21667 0.63127 D42 3.08406 -0.00005 0.00000 -0.18870 -0.18847 2.89559 D43 -1.14217 -0.00014 0.00000 -0.20142 -0.20138 -1.34355 D44 0.02055 -0.00031 0.00000 -0.00220 -0.00215 0.01840 D45 -3.13279 -0.00018 0.00000 0.00330 0.00336 -3.12942 D46 3.04969 -0.00009 0.00000 0.02720 0.02714 3.07683 D47 -0.10365 0.00005 0.00000 0.03271 0.03266 -0.07099 D48 -1.59859 -0.00002 0.00000 0.05477 0.05476 -1.54383 D49 1.53125 0.00012 0.00000 0.06027 0.06028 1.59153 D50 0.70581 0.00019 0.00000 0.29313 0.29230 0.99811 D51 2.89979 -0.00001 0.00000 0.28776 0.28852 -3.09487 D52 -1.36108 -0.00020 0.00000 0.28378 0.28384 -1.07724 D53 3.11936 0.00011 0.00000 -0.00112 -0.00113 3.11823 D54 -0.04124 0.00019 0.00000 -0.00429 -0.00430 -0.04554 D55 -0.01079 -0.00002 0.00000 -0.00649 -0.00651 -0.01730 D56 3.11179 0.00006 0.00000 -0.00966 -0.00967 3.10211 D57 -3.12347 -0.00006 0.00000 0.00456 0.00455 -3.11893 D58 0.01704 -0.00009 0.00000 0.00092 0.00093 0.01797 D59 0.00719 0.00007 0.00000 0.00968 0.00968 0.01687 D60 -3.13549 0.00004 0.00000 0.00605 0.00606 -3.12942 D61 0.00696 -0.00004 0.00000 -0.00092 -0.00094 0.00601 D62 -3.14058 -0.00005 0.00000 -0.00197 -0.00198 3.14062 D63 -3.11580 -0.00012 0.00000 0.00231 0.00229 -3.11350 D64 0.01985 -0.00013 0.00000 0.00126 0.00125 0.02110 D65 0.00093 0.00005 0.00000 0.00565 0.00565 0.00657 D66 3.13699 0.00003 0.00000 0.00377 0.00379 3.14078 D67 -3.13478 0.00007 0.00000 0.00666 0.00663 -3.12815 D68 0.00128 0.00004 0.00000 0.00477 0.00478 0.00606 D69 -0.00446 -0.00001 0.00000 -0.00261 -0.00259 -0.00705 D70 3.13764 -0.00004 0.00000 -0.00347 -0.00345 3.13419 D71 -3.14052 0.00002 0.00000 -0.00072 -0.00071 -3.14124 D72 0.00157 -0.00001 0.00000 -0.00158 -0.00157 0.00000 D73 3.13602 0.00011 0.00000 0.00712 0.00712 -3.14005 D74 -0.00357 -0.00002 0.00000 0.00596 0.00596 0.00239 D75 -0.01105 0.00009 0.00000 0.00514 0.00513 -0.00592 D76 3.13254 -0.00004 0.00000 0.00398 0.00397 3.13652 D77 0.00018 -0.00006 0.00000 -0.00526 -0.00524 -0.00505 D78 -3.14032 -0.00002 0.00000 -0.00161 -0.00160 3.14127 D79 3.14127 -0.00002 0.00000 -0.00439 -0.00437 3.13690 D80 0.00076 0.00001 0.00000 -0.00075 -0.00073 0.00003 D81 -0.00738 -0.00000 0.00000 -0.00510 -0.00511 -0.01249 D82 3.13749 -0.00009 0.00000 -0.00351 -0.00352 3.13397 D83 3.13372 0.00014 0.00000 0.00063 0.00062 3.13434 D84 -0.00460 0.00005 0.00000 0.00222 0.00222 -0.00238 Item Value Threshold Converged? Maximum Force 0.021142 0.000450 NO RMS Force 0.002668 0.000300 NO Maximum Displacement 0.270857 0.001800 NO RMS Displacement 0.049969 0.001200 NO Predicted change in Energy=-8.348413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.994080 -1.041601 -0.368391 2 8 0 -6.298147 -0.090839 0.434779 3 6 0 -4.929313 0.037696 0.257307 4 6 0 -4.183463 -0.704113 -0.660910 5 6 0 -2.811461 -0.501331 -0.757167 6 6 0 -2.144556 0.430617 0.045322 7 6 0 -0.692011 0.651623 -0.007167 8 6 0 0.208404 -0.335836 -0.363654 9 6 0 1.621994 -0.229952 -0.284854 10 6 0 2.303218 0.923571 0.201532 11 6 0 3.670627 0.968473 0.283809 12 6 0 4.445676 -0.135989 -0.122326 13 6 0 3.802508 -1.285203 -0.621767 14 6 0 2.434743 -1.324143 -0.701005 15 1 0 1.950484 -2.213536 -1.087239 16 1 0 4.398869 -2.128491 -0.939152 17 7 0 5.811136 -0.086902 -0.039502 18 8 0 6.490309 -1.075283 -0.405436 19 8 0 6.343134 0.952829 0.404034 20 1 0 4.171294 1.851436 0.654160 21 1 0 1.732046 1.794086 0.494844 22 1 0 -0.168606 -1.247784 -0.812416 23 1 0 -0.345759 1.456101 0.625705 24 6 0 -2.921833 1.176499 0.946380 25 6 0 -4.287809 0.983901 1.060995 26 1 0 -4.874028 1.561500 1.765311 27 1 0 -2.442085 1.919641 1.573158 28 1 0 -2.261414 -1.073360 -1.493061 29 1 0 -4.656753 -1.429927 -1.306958 30 1 0 -8.035631 -0.982715 -0.061771 31 1 0 -6.912265 -0.796469 -1.430093 32 1 0 -6.619763 -2.053450 -0.195021 33 8 0 -0.624093 2.235625 -1.513026 34 1 0 -1.432211 2.721296 -1.282622 35 1 0 0.086076 -1.140250 1.760992 36 8 0 0.174071 -1.536598 2.625504 37 1 0 -0.729576 -1.744042 2.809327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425957 0.000000 3 C 2.412394 1.386262 0.000000 4 C 2.845879 2.459375 1.396315 0.000000 5 C 4.235249 3.707589 2.409358 1.390243 0.000000 6 C 5.084925 4.204272 2.820318 2.437933 1.399028 7 C 6.535562 5.672330 4.289707 3.802058 2.526633 8 C 7.236981 6.559933 5.188569 4.417294 3.049890 9 C 8.654622 7.953984 6.579149 5.836916 4.466795 10 C 9.519793 8.664116 7.286795 6.743159 5.395312 11 C 10.872062 10.026035 8.650203 8.085590 6.727661 12 C 11.478183 10.758351 9.384280 8.664576 7.294007 13 C 10.802307 10.225752 8.875107 8.007180 6.661634 14 C 9.438917 8.892379 7.549985 6.647307 5.310633 15 H 9.049607 8.652300 7.362571 6.331305 5.071165 16 H 11.458900 10.975694 9.650847 8.704177 7.393891 17 N 12.844966 12.118567 10.745271 10.032901 8.662331 18 O 13.484481 12.853781 11.492855 10.683279 9.326095 19 O 13.507615 12.684327 11.310484 10.709286 9.341819 20 H 11.579328 10.650340 9.288067 8.835282 7.502414 21 H 9.215833 8.248670 6.893115 6.524570 5.242130 22 H 6.843009 6.361233 5.045899 4.054333 2.746804 23 H 7.171256 6.153080 4.812126 4.588014 3.438541 24 C 4.819936 3.642440 2.408665 2.777012 2.393610 25 C 3.670110 2.364037 1.397407 2.413553 2.773307 26 H 3.977869 2.555123 2.144554 3.390639 3.856469 27 H 5.767082 4.495237 3.385186 3.861029 3.380527 28 H 4.864568 4.580079 3.378746 2.126757 1.082270 29 H 2.548490 2.742440 2.162205 1.080827 2.137677 30 H 1.087342 2.015157 3.285158 3.908425 5.292189 31 H 1.092700 2.086337 2.734090 2.836641 4.166117 32 H 1.092707 2.086128 2.726741 2.823706 4.150692 33 O 7.254456 6.434381 5.147804 4.694388 3.584247 34 H 6.777138 5.876640 4.669348 4.437268 3.544540 35 H 7.394093 6.604423 5.366819 4.927960 3.891666 36 O 7.784011 6.984204 5.842199 5.521020 4.629001 37 H 7.059414 6.275391 5.227350 5.005330 4.312593 6 7 8 9 10 6 C 0.000000 7 C 1.470200 0.000000 8 C 2.508213 1.383078 0.000000 9 C 3.838264 2.491767 1.419739 0.000000 10 C 4.477734 3.014781 2.508742 1.425220 0.000000 11 C 5.844871 4.383796 3.755984 2.440593 1.370618 12 C 6.616669 5.198982 4.248841 2.829916 2.411987 13 C 6.225481 4.932517 3.726326 2.445752 2.793631 14 C 4.960460 3.763196 2.459093 1.425129 2.425714 15 H 5.004358 4.044560 2.661612 2.164793 3.409808 16 H 7.094691 5.874920 4.593997 3.426892 3.874015 17 N 7.972958 6.545027 5.617619 4.198758 3.658503 18 O 8.776777 7.397738 6.325413 4.942632 4.679269 19 O 8.511302 7.053586 6.315450 4.915557 4.045094 20 H 6.502259 5.052587 4.639461 3.422404 2.134365 21 H 4.133905 2.726406 2.755915 2.171813 1.081695 22 H 2.730773 2.128409 1.084054 2.126158 3.442787 23 H 2.150380 1.080556 2.120605 2.746625 2.735067 24 C 1.404424 2.481301 3.715068 4.913289 5.283931 25 C 2.435415 3.765786 4.897679 6.181466 6.647101 26 H 3.418666 4.632367 5.827820 7.043492 7.373277 27 H 2.154066 2.677322 3.982901 4.958800 5.038989 28 H 2.154582 2.765226 2.814161 4.153547 5.262626 29 H 3.406085 4.662777 5.075097 6.473585 7.500379 30 H 6.059186 7.523484 8.274884 9.689487 10.516418 31 H 5.139420 6.543184 7.214804 8.629374 9.515559 32 H 5.124044 6.518508 7.042904 8.441550 9.414855 33 O 2.828128 2.186615 2.937094 3.554207 3.637354 34 H 2.741912 2.541305 3.589175 4.362749 4.403175 35 H 3.222866 2.634883 2.275118 2.715359 3.406903 36 O 3.987896 3.531199 3.221502 3.503426 4.057258 37 H 3.790915 3.697737 3.595922 4.170888 4.807764 11 12 13 14 15 11 C 0.000000 12 C 1.409072 0.000000 13 C 2.432389 1.408474 0.000000 14 C 2.784484 2.406331 1.370611 0.000000 15 H 3.868313 3.387217 2.123313 1.083838 0.000000 16 H 3.408394 2.153940 1.080516 2.135763 2.454333 17 N 2.408345 1.368850 2.410299 3.656279 4.530447 18 O 3.550014 2.267807 2.704652 4.073930 4.729744 19 O 2.675256 2.250095 3.537773 4.656311 5.616505 20 H 1.080486 2.151296 3.406243 3.864761 4.948581 21 H 2.117608 3.386720 3.875003 3.412797 4.314131 22 H 4.566531 4.796238 3.975863 2.606850 2.344940 23 H 4.060299 5.104131 5.126310 4.149832 4.655443 24 C 6.628937 7.559428 7.330472 6.136774 6.274346 25 C 7.996309 8.884152 8.569349 7.322869 7.331767 26 H 8.692390 9.659271 9.438439 8.235762 8.304330 27 H 6.319207 7.385223 7.354159 6.283104 6.592080 28 H 6.520387 6.909604 6.129859 4.769080 4.382325 29 H 8.810682 9.269943 8.488199 7.118124 6.657169 30 H 11.872785 12.510141 11.855236 10.495424 10.113802 31 H 10.865085 11.452044 10.756329 9.390238 8.981868 32 H 10.735614 11.230577 10.459256 9.097910 8.618051 33 O 4.824822 5.767249 5.725851 4.763171 5.157982 34 H 5.618278 6.637764 6.625031 5.626471 5.986098 35 H 4.413364 4.854023 4.417059 3.407562 3.569367 36 O 4.897429 5.268670 4.875810 4.027584 4.171133 37 H 5.753065 6.161466 5.702870 4.744645 4.752512 16 17 18 19 20 16 H 0.000000 17 N 2.640445 0.000000 18 O 2.401712 1.253826 0.000000 19 O 3.883148 1.249315 2.188638 0.000000 20 H 4.293046 2.631996 3.881527 2.363672 0.000000 21 H 4.955289 4.523562 5.628928 4.688079 2.445117 22 H 4.653335 6.140224 6.673569 6.980344 5.530889 23 H 6.148949 6.382062 7.362267 6.711462 4.534409 24 C 8.250507 8.878789 9.771711 9.283522 7.131156 25 C 9.441713 10.215008 11.070613 10.651268 8.513199 26 H 10.340056 10.961173 11.866462 11.315842 9.117926 27 H 8.336529 8.645376 9.626632 8.915248 6.677274 28 H 6.766053 8.261476 8.819046 9.041164 7.385439 29 H 9.089971 10.629528 11.189080 11.384311 9.620173 30 H 12.517963 13.875732 14.530299 14.515929 12.552051 31 H 11.399871 12.818820 13.444577 13.495543 11.584506 32 H 11.043985 12.586450 13.148196 13.320408 11.507221 33 O 6.678696 6.998398 7.924871 7.339138 5.276365 34 H 7.592094 7.867490 8.828917 8.150354 5.992248 35 H 5.183394 6.093244 6.761052 6.735955 5.183075 36 O 5.559319 6.401591 7.020987 7.013524 5.598461 37 H 6.363949 7.324128 7.931499 7.942404 6.449088 21 22 23 24 25 21 H 0.000000 22 H 3.817640 0.000000 23 H 2.109179 3.067665 0.000000 24 C 4.716344 4.068264 2.610971 0.000000 25 C 6.100458 5.045584 3.994021 1.384240 0.000000 26 H 6.731152 6.056216 4.670656 2.151729 1.083205 27 H 4.312991 4.570804 2.346724 1.084098 2.131811 28 H 5.302993 2.207611 3.815373 3.383621 3.855101 29 H 7.379533 4.518984 5.536155 3.857582 3.401454 30 H 10.169954 7.907201 8.096578 5.641764 4.378853 31 H 9.227160 6.786910 7.240123 5.046164 4.032742 32 H 9.221288 6.530521 7.235583 5.040838 4.030023 33 O 3.126962 3.582242 2.293316 3.528461 4.649216 34 H 3.745881 4.191824 2.534326 3.094160 4.082343 35 H 3.594812 2.588214 2.866425 3.883096 4.912523 36 O 4.249760 3.467007 3.636711 4.445782 5.358076 37 H 4.892317 3.698375 3.893127 4.099527 4.812417 26 27 28 29 30 26 H 0.000000 27 H 2.465672 0.000000 28 H 4.938140 4.288636 0.000000 29 H 4.293563 4.941602 2.428873 0.000000 30 H 4.450505 6.510333 5.949655 3.628678 0.000000 31 H 4.463747 6.031524 4.659512 2.346010 1.780153 32 H 4.467477 6.030332 4.651956 2.340639 1.780144 33 O 5.409611 3.595757 3.691964 5.453538 8.209431 34 H 4.741427 3.133365 3.889894 5.256512 7.669116 35 H 5.648194 3.973639 4.012984 5.656028 8.325227 36 O 5.985102 4.460639 4.807157 6.229968 8.656064 37 H 5.403060 4.228874 4.615938 5.697823 7.886778 31 32 33 34 35 31 H 0.000000 32 H 1.786326 0.000000 33 O 6.981517 7.488749 0.000000 34 H 6.513633 7.133847 0.970575 0.000000 35 H 7.699220 7.044728 4.756055 5.145903 0.000000 36 O 8.198282 7.374190 5.656339 5.998605 0.955101 37 H 7.556204 6.619376 5.876361 6.097294 1.459062 36 37 36 O 0.000000 37 H 0.945200 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.986346 -0.942977 -0.686689 2 8 0 -6.305199 -0.145552 0.279492 3 6 0 -4.934373 0.012813 0.147285 4 6 0 -4.172917 -0.557832 -0.874597 5 6 0 -2.800338 -0.340440 -0.913899 6 6 0 -2.148145 0.438554 0.047917 7 6 0 -0.695724 0.666353 0.056069 8 6 0 0.212971 -0.243600 -0.453012 9 6 0 1.624922 -0.151991 -0.336133 10 6 0 2.295273 0.900091 0.353075 11 6 0 3.661196 0.931007 0.462113 12 6 0 4.445639 -0.085646 -0.118016 13 6 0 3.813514 -1.131190 -0.818769 14 6 0 2.447170 -1.156763 -0.923784 15 1 0 1.971452 -1.965965 -1.465622 16 1 0 4.417152 -1.906164 -1.268824 17 7 0 5.809592 -0.050704 -0.007743 18 8 0 6.497209 -0.960083 -0.529558 19 8 0 6.331725 0.896643 0.617316 20 1 0 4.153572 1.736645 0.987436 21 1 0 1.717080 1.706075 0.784523 22 1 0 -0.154533 -1.064085 -1.058749 23 1 0 -0.361282 1.349022 0.823997 24 6 0 -2.940791 1.016165 1.053146 25 6 0 -4.307642 0.805621 1.112381 26 1 0 -4.905858 1.251788 1.897497 27 1 0 -2.472578 1.639583 1.806403 28 1 0 -2.237851 -0.775667 -1.729678 29 1 0 -4.634450 -1.160834 -1.643728 30 1 0 -8.032405 -0.938948 -0.389942 31 1 0 -6.890008 -0.517231 -1.688415 32 1 0 -6.611264 -1.969292 -0.686026 33 8 0 -0.611245 2.487729 -1.150886 34 1 0 -1.424191 2.925460 -0.851675 35 1 0 0.062601 -1.404660 1.497755 36 8 0 0.139397 -1.944981 2.281575 37 1 0 -0.766128 -2.181828 2.413222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9106227 0.0967243 0.0948810 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1531.6649017084 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.08D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 9.15D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.021757 -0.000390 -0.000139 Ang= 2.49 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= 26712768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 878. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2100 203. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 878. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2572 128. Error on total polarization charges = 0.02474 SCF Done: E(RB3LYP) = -1012.41845377 A.U. after 15 cycles NFock= 15 Conv=0.47D-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 0.000382992 -0.000590189 -0.000575563 2 8 0.015619996 0.003256178 -0.000262524 3 6 -0.013257444 -0.001984815 0.001051244 4 6 -0.000470841 0.000350554 0.000013676 5 6 0.000154584 -0.000410430 -0.000345670 6 6 0.001058347 0.000692088 -0.000402289 7 6 -0.003183478 0.004115266 0.002175511 8 6 -0.000538584 -0.001003567 -0.003175278 9 6 0.002326692 0.000032003 0.000675411 10 6 -0.000409483 -0.000186019 -0.000933457 11 6 -0.001272102 0.000644862 0.000258046 12 6 -0.031735519 -0.003188252 -0.002812790 13 6 -0.000727237 -0.000493675 -0.000287444 14 6 -0.000350348 0.000328194 0.000704347 15 1 0.000003748 -0.000012197 0.000054900 16 1 -0.000129522 0.000118526 -0.000030311 17 7 0.026310939 0.000124219 0.001255717 18 8 0.001175256 0.002835924 0.001225865 19 8 0.007248362 0.000391584 0.000493089 20 1 -0.000468997 -0.000131582 -0.000099980 21 1 0.000450345 -0.000242781 0.000335841 22 1 -0.000638646 -0.000124694 -0.000957705 23 1 -0.000253086 -0.000835961 -0.000277292 24 6 -0.000378265 0.000210286 0.000465628 25 6 -0.001216946 -0.000144095 -0.000281664 26 1 0.000055155 -0.000064956 0.000029128 27 1 0.000277933 -0.000080136 0.000168629 28 1 0.000527207 -0.000560689 0.000047026 29 1 0.000035657 -0.000000226 0.000083867 30 1 -0.000077873 -0.000001200 -0.000009604 31 1 -0.000152940 -0.000135193 -0.000176531 32 1 -0.000208213 -0.000216532 -0.000104806 33 8 -0.003493438 0.000764151 0.001760720 34 1 0.003378541 -0.002802249 -0.001036548 35 1 0.006399671 0.008834189 -0.017516734 36 8 0.013366911 -0.001508033 0.007031192 37 1 -0.019809376 -0.007980551 0.011456352 ------------------------------------------------------------------- Cartesian Forces: Max 0.031735519 RMS 0.005663998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034948151 RMS 0.003903351 Search for a saddle point. Step number 20 out of a maximum of 194 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 --- -0.06096 -0.01457 0.00007 0.00109 0.00140 Eigenvalues --- 0.00507 0.00532 0.00883 0.01160 0.01263 Eigenvalues --- 0.01420 0.01527 0.01621 0.01673 0.01722 Eigenvalues --- 0.01732 0.01893 0.02044 0.02100 0.02188 Eigenvalues --- 0.02240 0.02331 0.02470 0.02595 0.02639 Eigenvalues --- 0.02667 0.02691 0.02715 0.02866 0.03321 Eigenvalues --- 0.04310 0.05238 0.05802 0.06204 0.06982 Eigenvalues --- 0.07212 0.07375 0.07618 0.07962 0.08411 Eigenvalues --- 0.08495 0.10111 0.10403 0.10638 0.10826 Eigenvalues --- 0.11129 0.11311 0.11720 0.11817 0.12157 Eigenvalues --- 0.12648 0.13014 0.13507 0.14907 0.15397 Eigenvalues --- 0.15544 0.16743 0.16928 0.17031 0.17938 Eigenvalues --- 0.18844 0.19010 0.19284 0.19822 0.20535 Eigenvalues --- 0.22921 0.23032 0.23848 0.24909 0.26740 Eigenvalues --- 0.27172 0.27892 0.28609 0.29182 0.31832 Eigenvalues --- 0.32430 0.32965 0.33049 0.33304 0.33483 Eigenvalues --- 0.33837 0.33891 0.34632 0.34723 0.34761 Eigenvalues --- 0.34897 0.35102 0.35530 0.35764 0.36061 Eigenvalues --- 0.36940 0.38484 0.38947 0.39270 0.40679 Eigenvalues --- 0.41269 0.41997 0.42766 0.42996 0.43578 Eigenvalues --- 0.43675 0.45832 0.47990 0.48649 0.53033 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D24 1 0.84502 -0.19321 -0.18406 0.13519 0.12576 R14 D37 D36 D35 D23 1 -0.12206 0.11912 0.10688 0.10616 -0.10244 RFO step: Lambda0=1.058991425D-04 Lambda=-1.84533633D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.04674497 RMS(Int)= 0.01416382 Iteration 2 RMS(Cart)= 0.01458658 RMS(Int)= 0.00069961 Iteration 3 RMS(Cart)= 0.00069381 RMS(Int)= 0.00008370 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00008370 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69467 0.00114 0.00000 -0.00828 -0.00828 2.68639 R2 2.05478 0.00007 0.00000 -0.00018 -0.00018 2.05460 R3 2.06490 0.00012 0.00000 0.00032 0.00032 2.06522 R4 2.06492 0.00012 0.00000 0.00043 0.00043 2.06535 R5 2.61966 -0.01572 0.00000 -0.06487 -0.06487 2.55479 R6 2.63865 -0.00036 0.00000 0.00248 0.00248 2.64113 R7 2.64072 -0.00098 0.00000 0.00260 0.00259 2.64331 R8 2.62718 -0.00024 0.00000 -0.00007 -0.00007 2.62711 R9 2.04247 -0.00006 0.00000 -0.00023 -0.00023 2.04224 R10 2.64378 0.00014 0.00000 0.00009 0.00009 2.64387 R11 2.04519 0.00053 0.00000 0.00104 0.00104 2.04623 R12 2.77828 -0.00237 0.00000 -0.00851 -0.00851 2.76976 R13 2.65398 0.00014 0.00000 0.00132 0.00132 2.65530 R14 2.61364 0.00247 0.00000 -0.01303 -0.01303 2.60061 R15 2.04196 -0.00087 0.00000 -0.00374 -0.00374 2.03822 R16 4.13210 -0.00197 0.00000 0.06464 0.06464 4.19675 R17 2.68292 0.00247 0.00000 0.02168 0.02168 2.70460 R18 2.04856 0.00072 0.00000 0.00124 0.00124 2.04980 R19 4.29935 0.00115 0.00000 -0.03577 -0.03577 4.26358 R20 2.69328 -0.00033 0.00000 -0.00860 -0.00862 2.68465 R21 2.69310 -0.00068 0.00000 -0.00922 -0.00925 2.68386 R22 2.59009 0.00021 0.00000 0.00911 0.00911 2.59920 R23 2.04411 -0.00034 0.00000 -0.00165 -0.00165 2.04246 R24 2.66276 0.00141 0.00000 -0.01668 -0.01666 2.64610 R25 2.04182 -0.00036 0.00000 0.00041 0.00041 2.04223 R26 2.66163 0.00104 0.00000 -0.01749 -0.01747 2.64416 R27 2.58675 0.03495 0.00000 0.21198 0.21198 2.79874 R28 2.59008 0.00020 0.00000 0.00918 0.00918 2.59926 R29 2.04188 -0.00016 0.00000 0.00008 0.00008 2.04196 R30 2.04816 -0.00001 0.00000 -0.00020 -0.00020 2.04795 R31 2.36939 -0.00196 0.00000 -0.02960 -0.02960 2.33979 R32 2.36086 0.00359 0.00000 -0.00844 -0.00844 2.35243 R33 2.61583 -0.00055 0.00000 -0.00243 -0.00244 2.61340 R34 2.04865 0.00016 0.00000 0.00023 0.00023 2.04888 R35 2.04696 -0.00005 0.00000 -0.00006 -0.00006 2.04690 R36 1.83412 -0.00447 0.00000 -0.02607 -0.02607 1.80805 R37 1.80488 0.02008 0.00000 0.07882 0.07882 1.88370 R38 1.78617 0.02291 0.00000 0.05351 0.05351 1.83968 A1 1.84684 -0.00014 0.00000 -0.00127 -0.00127 1.84557 A2 1.94030 0.00032 0.00000 0.00329 0.00328 1.94358 A3 1.93999 0.00037 0.00000 0.00279 0.00279 1.94278 A4 1.91088 -0.00017 0.00000 -0.00179 -0.00179 1.90908 A5 1.91085 -0.00020 0.00000 -0.00188 -0.00188 1.90897 A6 1.91373 -0.00019 0.00000 -0.00126 -0.00127 1.91245 A7 2.06193 -0.00096 0.00000 0.00728 0.00728 2.06921 A8 2.16804 0.00053 0.00000 0.00822 0.00821 2.17626 A9 2.02912 -0.00177 0.00000 -0.00621 -0.00621 2.02291 A10 2.08601 0.00124 0.00000 -0.00199 -0.00199 2.08402 A11 2.08885 -0.00043 0.00000 0.00071 0.00072 2.08956 A12 2.11289 0.00021 0.00000 -0.00066 -0.00067 2.11222 A13 2.08141 0.00022 0.00000 -0.00002 -0.00002 2.08139 A14 2.12691 -0.00078 0.00000 -0.00107 -0.00108 2.12583 A15 2.06185 0.00059 0.00000 0.00296 0.00294 2.06478 A16 2.09421 0.00019 0.00000 -0.00167 -0.00170 2.09251 A17 2.15391 -0.00084 0.00000 -0.00307 -0.00308 2.15083 A18 2.04651 0.00090 0.00000 0.00190 0.00190 2.04841 A19 2.08274 -0.00006 0.00000 0.00112 0.00110 2.08384 A20 2.14728 -0.00046 0.00000 0.00023 0.00018 2.14746 A21 1.99062 0.00008 0.00000 0.00059 0.00059 1.99121 A22 1.73571 0.00020 0.00000 0.01246 0.01246 1.74817 A23 2.06450 0.00047 0.00000 0.00658 0.00646 2.07096 A24 1.89597 -0.00080 0.00000 -0.00380 -0.00379 1.89217 A25 1.42434 0.00059 0.00000 -0.02843 -0.02840 1.39594 A26 2.19032 0.00012 0.00000 -0.00286 -0.00336 2.18696 A27 2.07247 -0.00043 0.00000 0.00370 0.00393 2.07640 A28 1.54752 -0.00015 0.00000 -0.04360 -0.04364 1.50388 A29 2.01749 0.00031 0.00000 0.00066 0.00074 2.01823 A30 1.59887 0.00018 0.00000 -0.01080 -0.01090 1.58797 A31 1.64131 0.00003 0.00000 0.04033 0.04036 1.68167 A32 2.15941 0.00042 0.00000 -0.00243 -0.00242 2.15699 A33 2.08789 -0.00008 0.00000 -0.00010 -0.00009 2.08780 A34 2.03586 -0.00034 0.00000 0.00258 0.00253 2.03839 A35 2.12217 0.00052 0.00000 0.00077 0.00075 2.12292 A36 2.08461 0.00009 0.00000 0.00434 0.00435 2.08896 A37 2.07619 -0.00061 0.00000 -0.00504 -0.00503 2.07116 A38 2.10108 0.00031 0.00000 -0.01245 -0.01242 2.08865 A39 2.10556 -0.00051 0.00000 0.00067 0.00065 2.10621 A40 2.07653 0.00019 0.00000 0.01176 0.01175 2.08828 A41 2.08355 -0.00149 0.00000 0.02045 0.02049 2.10404 A42 2.09802 0.00211 0.00000 -0.00444 -0.00447 2.09355 A43 2.10160 -0.00062 0.00000 -0.01601 -0.01603 2.08557 A44 2.09367 0.00061 0.00000 -0.01165 -0.01163 2.08204 A45 2.08164 -0.00025 0.00000 0.00795 0.00794 2.08959 A46 2.10787 -0.00036 0.00000 0.00370 0.00369 2.11156 A47 2.12989 0.00039 0.00000 0.00027 0.00025 2.13014 A48 2.07064 -0.00019 0.00000 0.00191 0.00192 2.07256 A49 2.08264 -0.00020 0.00000 -0.00218 -0.00217 2.08048 A50 2.08795 -0.00077 0.00000 -0.02199 -0.02199 2.06597 A51 2.06701 0.00785 0.00000 0.02761 0.02761 2.09462 A52 2.12822 -0.00708 0.00000 -0.00562 -0.00562 2.12260 A53 2.12395 -0.00050 0.00000 -0.00168 -0.00168 2.12227 A54 2.08298 0.00005 0.00000 -0.00251 -0.00251 2.08047 A55 2.07624 0.00045 0.00000 0.00417 0.00416 2.08041 A56 2.09393 -0.00043 0.00000 0.00205 0.00205 2.09598 A57 2.07896 0.00024 0.00000 -0.00273 -0.00273 2.07623 A58 2.11028 0.00019 0.00000 0.00069 0.00069 2.11097 A59 1.74482 -0.00081 0.00000 -0.02071 -0.02071 1.72411 A60 1.75080 0.01409 0.00000 0.09709 0.09709 1.84788 A61 3.27985 -0.00101 0.00000 0.03016 0.03016 3.31001 A62 3.05523 0.00021 0.00000 0.01332 0.01331 3.06854 D1 3.13263 0.00004 0.00000 0.00006 0.00006 3.13269 D2 -1.07740 -0.00007 0.00000 -0.00109 -0.00109 -1.07849 D3 1.05967 0.00017 0.00000 0.00157 0.00158 1.06125 D4 0.00141 0.00008 0.00000 0.00923 0.00923 0.01064 D5 3.13766 0.00018 0.00000 0.01280 0.01280 -3.13273 D6 -3.13769 0.00007 0.00000 0.00601 0.00602 -3.13167 D7 0.01344 -0.00005 0.00000 0.00141 0.00142 0.01486 D8 0.00942 -0.00002 0.00000 0.00235 0.00234 0.01176 D9 -3.12264 -0.00014 0.00000 -0.00225 -0.00226 -3.12490 D10 -3.14048 -0.00011 0.00000 -0.00626 -0.00625 3.13646 D11 -0.00367 0.00002 0.00000 -0.00274 -0.00273 -0.00639 D12 -0.00397 -0.00002 0.00000 -0.00284 -0.00284 -0.00681 D13 3.13284 0.00010 0.00000 0.00068 0.00068 3.13352 D14 0.00138 -0.00005 0.00000 0.00107 0.00107 0.00245 D15 -3.11736 -0.00024 0.00000 -0.01003 -0.01004 -3.12740 D16 3.13361 0.00006 0.00000 0.00558 0.00559 3.13920 D17 0.01487 -0.00012 0.00000 -0.00552 -0.00553 0.00934 D18 3.11735 0.00004 0.00000 -0.01256 -0.01254 3.10481 D19 -0.01700 0.00015 0.00000 -0.00389 -0.00389 -0.02089 D20 -0.04751 0.00024 0.00000 -0.00119 -0.00119 -0.04871 D21 3.10132 0.00035 0.00000 0.00747 0.00746 3.10878 D22 -0.50276 0.00081 0.00000 0.04221 0.04218 -0.46058 D23 3.06827 0.00042 0.00000 0.02196 0.02197 3.09023 D24 1.58530 -0.00033 0.00000 0.04783 0.04784 1.63314 D25 2.63145 0.00070 0.00000 0.03338 0.03336 2.66481 D26 -0.08071 0.00031 0.00000 0.01313 0.01315 -0.06756 D27 -1.56368 -0.00044 0.00000 0.03900 0.03902 -1.52466 D28 0.02259 -0.00019 0.00000 0.00338 0.00337 0.02596 D29 -3.12426 -0.00018 0.00000 -0.00075 -0.00075 -3.12501 D30 -3.11207 -0.00008 0.00000 0.01169 0.01170 -3.10037 D31 0.02426 -0.00007 0.00000 0.00756 0.00758 0.03184 D32 -3.00746 -0.00015 0.00000 -0.01013 -0.01017 -3.01763 D33 0.21968 -0.00011 0.00000 -0.03229 -0.03232 0.18736 D34 -1.41877 -0.00005 0.00000 -0.05445 -0.05443 -1.47321 D35 -0.31231 0.00015 0.00000 0.00947 0.00948 -0.30283 D36 2.91483 0.00019 0.00000 -0.01269 -0.01267 2.90216 D37 1.27638 0.00025 0.00000 -0.03485 -0.03478 1.24159 D38 1.26504 0.00058 0.00000 -0.02405 -0.02408 1.24096 D39 -1.79101 0.00063 0.00000 -0.04621 -0.04623 -1.83723 D40 2.85372 0.00069 0.00000 -0.06837 -0.06834 2.78538 D41 0.63127 0.00001 0.00000 -0.22853 -0.22858 0.40269 D42 2.89559 -0.00080 0.00000 -0.22296 -0.22304 2.67254 D43 -1.34355 -0.00013 0.00000 -0.22466 -0.22452 -1.56808 D44 0.01840 -0.00029 0.00000 -0.01135 -0.01132 0.00709 D45 -3.12942 -0.00022 0.00000 -0.00306 -0.00303 -3.13246 D46 3.07683 -0.00037 0.00000 0.01033 0.01032 3.08716 D47 -0.07099 -0.00030 0.00000 0.01862 0.01861 -0.05238 D48 -1.54383 -0.00023 0.00000 0.04997 0.04996 -1.49387 D49 1.59153 -0.00016 0.00000 0.05827 0.05824 1.64977 D50 0.99811 -0.00023 0.00000 0.30338 0.30265 1.30076 D51 -3.09487 -0.00011 0.00000 0.30026 0.30085 -2.79403 D52 -1.07724 0.00020 0.00000 0.30033 0.30047 -0.77676 D53 3.11823 0.00015 0.00000 0.00638 0.00638 3.12461 D54 -0.04554 0.00025 0.00000 0.01027 0.01028 -0.03526 D55 -0.01730 0.00008 0.00000 -0.00168 -0.00168 -0.01898 D56 3.10211 0.00018 0.00000 0.00221 0.00222 3.10434 D57 -3.11893 -0.00018 0.00000 -0.00563 -0.00563 -3.12456 D58 0.01797 -0.00010 0.00000 -0.00473 -0.00474 0.01323 D59 0.01687 -0.00011 0.00000 0.00208 0.00208 0.01895 D60 -3.12942 -0.00003 0.00000 0.00297 0.00297 -3.12645 D61 0.00601 0.00000 0.00000 0.00027 0.00027 0.00628 D62 3.14062 -0.00001 0.00000 -0.00235 -0.00235 3.13827 D63 -3.11350 -0.00011 0.00000 -0.00372 -0.00371 -3.11722 D64 0.02110 -0.00012 0.00000 -0.00634 -0.00633 0.01477 D65 0.00657 -0.00006 0.00000 0.00093 0.00093 0.00750 D66 3.14078 -0.00003 0.00000 0.00009 0.00009 3.14086 D67 -3.12815 -0.00005 0.00000 0.00355 0.00356 -3.12459 D68 0.00606 -0.00002 0.00000 0.00271 0.00272 0.00877 D69 -0.00705 0.00003 0.00000 -0.00054 -0.00054 -0.00759 D70 3.13419 0.00001 0.00000 -0.00251 -0.00252 3.13167 D71 -3.14124 -0.00001 0.00000 0.00025 0.00025 -3.14099 D72 0.00000 -0.00003 0.00000 -0.00173 -0.00173 -0.00172 D73 -3.14005 -0.00004 0.00000 0.00535 0.00535 -3.13470 D74 0.00239 -0.00003 0.00000 0.00509 0.00508 0.00747 D75 -0.00592 -0.00001 0.00000 0.00466 0.00467 -0.00125 D76 3.13652 -0.00000 0.00000 0.00440 0.00440 3.14092 D77 -0.00505 0.00006 0.00000 -0.00105 -0.00106 -0.00611 D78 3.14127 -0.00002 0.00000 -0.00196 -0.00196 3.13930 D79 3.13690 0.00008 0.00000 0.00095 0.00095 3.13784 D80 0.00003 0.00000 0.00000 0.00004 0.00004 0.00007 D81 -0.01249 0.00013 0.00000 -0.00006 -0.00005 -0.01254 D82 3.13397 0.00001 0.00000 -0.00363 -0.00363 3.13034 D83 3.13434 0.00012 0.00000 0.00408 0.00409 3.13843 D84 -0.00238 -0.00000 0.00000 0.00050 0.00051 -0.00187 Item Value Threshold Converged? Maximum Force 0.034948 0.000450 NO RMS Force 0.003903 0.000300 NO Maximum Displacement 0.285770 0.001800 NO RMS Displacement 0.051642 0.001200 NO Predicted change in Energy=-1.279084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.981268 -1.043683 -0.366681 2 8 0 -6.279625 -0.083254 0.411873 3 6 0 -4.944907 0.040705 0.236116 4 6 0 -4.189805 -0.704483 -0.673761 5 6 0 -2.817461 -0.500173 -0.760964 6 6 0 -2.158833 0.435932 0.043604 7 6 0 -0.708566 0.645290 0.009638 8 6 0 0.182100 -0.332969 -0.369313 9 6 0 1.607212 -0.231901 -0.284425 10 6 0 2.285483 0.910391 0.218951 11 6 0 3.657704 0.956769 0.300738 12 6 0 4.415060 -0.140634 -0.126852 13 6 0 3.787913 -1.279322 -0.644462 14 6 0 2.415074 -1.315089 -0.721616 15 1 0 1.930941 -2.196891 -1.124746 16 1 0 4.385809 -2.114890 -0.979047 17 7 0 5.893036 -0.097012 -0.042441 18 8 0 6.534084 -1.080662 -0.435551 19 8 0 6.461054 0.911484 0.415757 20 1 0 4.157876 1.834999 0.683437 21 1 0 1.717854 1.775195 0.532136 22 1 0 -0.197712 -1.242090 -0.823004 23 1 0 -0.362979 1.437790 0.654500 24 6 0 -2.943604 1.188252 0.933839 25 6 0 -4.308875 0.994049 1.038102 26 1 0 -4.902224 1.572806 1.735411 27 1 0 -2.465937 1.933118 1.560373 28 1 0 -2.256858 -1.080492 -1.483080 29 1 0 -4.656644 -1.436882 -1.316863 30 1 0 -8.020504 -0.973880 -0.054872 31 1 0 -6.907192 -0.821602 -1.434180 32 1 0 -6.612804 -2.054927 -0.176600 33 8 0 -0.587172 2.310099 -1.455192 34 1 0 -1.474077 2.655517 -1.357643 35 1 0 0.067045 -1.052632 1.765926 36 8 0 0.190027 -1.416582 2.685735 37 1 0 -0.631496 -1.895265 2.894775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421575 0.000000 3 C 2.384539 1.351935 0.000000 4 C 2.828714 2.435544 1.397627 0.000000 5 C 4.217601 3.679123 2.410963 1.390207 0.000000 6 C 5.060975 4.169664 2.820545 2.437212 1.399075 7 C 6.506999 5.632874 4.285254 3.795780 2.520585 8 C 7.198539 6.513562 5.176135 4.398211 3.029639 9 C 8.627152 7.918909 6.578415 5.829264 4.458339 10 C 9.488627 8.624710 7.282526 6.733061 5.384232 11 C 10.845967 9.992222 8.651490 8.080397 6.721432 12 C 11.434566 10.708398 9.368757 8.640644 7.269162 13 C 10.775340 10.193220 8.875812 7.998455 6.652188 14 C 9.406959 8.854377 7.544849 6.633216 5.295758 15 H 9.018427 8.616383 7.357722 6.316186 5.055542 16 H 11.433850 10.945944 9.653263 8.696183 7.385254 17 N 12.913133 12.181143 10.842397 10.120833 8.749375 18 O 13.515578 12.880375 11.553174 10.733128 9.375193 19 O 13.606282 12.779452 11.440562 10.827705 9.458767 20 H 11.552926 10.615784 9.288716 8.830331 7.496309 21 H 9.188508 8.211453 6.891188 6.519465 5.236266 22 H 6.801782 6.313279 5.030225 4.030893 2.723486 23 H 7.141587 6.113848 4.808425 4.582380 3.432742 24 C 4.793289 3.608076 2.410166 2.778460 2.395631 25 C 3.642452 2.331651 1.398780 2.414470 2.773744 26 H 3.948067 2.528145 2.144071 3.390825 3.856860 27 H 5.741350 4.464193 3.388241 3.862644 3.381284 28 H 4.854663 4.557190 3.382059 2.129005 1.082819 29 H 2.541914 2.730367 2.162892 1.080707 2.137533 30 H 1.087248 2.010405 3.251669 3.889711 5.272061 31 H 1.092868 2.084925 2.717356 2.824207 4.157215 32 H 1.092937 2.084419 2.709961 2.818119 4.142870 33 O 7.301861 6.451208 5.196203 4.762069 3.654281 34 H 6.707849 5.807352 4.628604 4.374068 3.481247 35 H 7.363886 6.561507 5.353071 4.918745 3.874372 36 O 7.802806 6.986029 5.872978 5.565629 4.665246 37 H 7.189012 6.430361 5.424202 5.178222 4.482093 6 7 8 9 10 6 C 0.000000 7 C 1.465694 0.000000 8 C 2.498335 1.376183 0.000000 9 C 3.838841 2.493745 1.431211 0.000000 10 C 4.473009 3.013041 2.513209 1.420658 0.000000 11 C 5.845468 4.387035 3.767256 2.441285 1.375439 12 C 6.601329 5.185349 4.244258 2.813746 2.399860 13 C 6.227305 4.934602 3.738071 2.445848 2.792422 14 C 4.957042 3.759646 2.464721 1.420236 2.419550 15 H 5.002305 4.041264 2.665207 2.161509 3.403883 16 H 7.098229 5.877819 4.606321 3.427645 3.872840 17 N 8.069946 6.643408 5.725147 4.294768 3.754680 18 O 8.837220 7.458758 6.396181 5.001729 4.737433 19 O 8.641013 7.186045 6.449051 5.035609 4.180206 20 H 6.501353 5.054866 4.649212 3.422678 2.139277 21 H 4.130496 2.727124 2.759621 2.169666 1.080821 22 H 2.722639 2.125198 1.084708 2.137357 3.447477 23 H 2.145229 1.078579 2.116812 2.747928 2.735362 24 C 1.405122 2.478780 3.712458 4.920460 5.285037 25 C 2.433763 3.760532 4.889852 6.184830 6.645568 26 H 3.417732 4.628753 5.823418 7.050494 7.375743 27 H 2.153246 2.674254 3.983835 4.968012 5.041962 28 H 2.154046 2.757488 2.783484 4.133754 5.243414 29 H 3.405490 4.656433 5.052714 6.461718 7.487426 30 H 6.029631 7.489346 8.233611 9.658993 10.480402 31 H 5.129536 6.531412 7.185455 8.611896 9.499363 32 H 5.107908 6.495066 7.012346 8.420435 9.387709 33 O 2.868625 2.220823 2.959176 3.556372 3.607504 34 H 2.712737 2.548819 3.556792 4.356986 4.434569 35 H 3.183826 2.563017 2.256191 2.692518 3.341865 36 O 3.991217 3.495752 3.241543 3.497676 3.986322 37 H 3.987031 3.845045 3.709040 4.229174 4.851856 11 12 13 14 15 11 C 0.000000 12 C 1.400255 0.000000 13 C 2.431144 1.399229 0.000000 14 C 2.784005 2.394375 1.375471 0.000000 15 H 3.867724 3.375623 2.126253 1.083730 0.000000 16 H 3.406330 2.150530 1.080556 2.142371 2.460555 17 N 2.494982 1.481027 2.488338 3.747160 4.612924 18 O 3.600945 2.338634 2.761261 4.135581 4.786426 19 O 2.806073 2.363783 3.615159 4.756175 5.705879 20 H 1.080703 2.150776 3.405758 3.864530 4.948222 21 H 2.118108 3.373364 3.872932 3.407032 4.309075 22 H 4.578429 4.793276 3.989795 2.615770 2.352415 23 H 4.064779 5.092307 5.128344 4.146037 4.651741 24 C 6.635636 7.552544 7.341204 6.141878 6.281572 25 C 8.000718 8.874214 8.576551 7.323948 7.334529 26 H 8.701159 9.654827 9.450763 8.241345 8.311634 27 H 6.327632 7.382093 7.368291 6.291470 6.602983 28 H 6.504959 6.872930 6.105905 4.739389 4.348840 29 H 8.801966 9.240790 8.472750 7.097771 6.634064 30 H 11.842061 12.463656 11.827071 10.462421 10.083236 31 H 10.853090 11.417802 10.733985 9.362473 8.949847 32 H 10.713613 11.192889 10.440085 9.074524 8.597367 33 O 4.788921 5.726509 5.716869 4.763781 5.173302 34 H 5.654304 6.634398 6.609094 5.594259 5.932474 35 H 4.367757 4.829035 4.439169 3.430742 3.624834 36 O 4.831749 5.233507 4.904471 4.070771 4.261388 37 H 5.767180 6.138134 5.695328 4.764082 4.776360 16 17 18 19 20 16 H 0.000000 17 N 2.687153 0.000000 18 O 2.445424 1.238162 0.000000 19 O 3.925692 1.244851 2.167649 0.000000 20 H 4.291554 2.696358 3.924229 2.495829 0.000000 21 H 4.953223 4.611663 5.682288 4.822601 2.445440 22 H 4.668490 6.246414 6.744868 7.107149 5.541569 23 H 6.151505 6.479126 7.422957 6.848462 4.538364 24 C 8.263787 8.982829 9.841227 9.422982 7.135264 25 C 9.451558 10.316830 11.137587 10.788211 8.515801 26 H 10.355431 11.067371 11.939142 11.458749 9.124737 27 H 8.353530 8.750021 9.698812 9.057873 6.682331 28 H 6.741592 8.334473 8.853134 9.141966 7.371750 29 H 9.074127 10.710516 11.231028 11.494347 9.612606 30 H 12.492902 13.941149 14.559956 14.611352 12.519898 31 H 11.375923 12.896038 13.480811 13.606463 11.574868 32 H 11.028011 12.658889 13.185481 13.419249 11.483847 33 O 6.673664 7.055717 7.952937 7.425231 5.226369 34 H 7.565606 7.973740 8.884814 8.315822 6.046334 35 H 5.226375 6.174591 6.831535 6.823786 5.122997 36 O 5.614522 6.458213 7.078299 7.063885 5.506887 37 H 6.342562 7.377701 7.943562 8.020451 6.460880 21 22 23 24 25 21 H 0.000000 22 H 3.822277 0.000000 23 H 2.111559 3.064651 0.000000 24 C 4.715406 4.066077 2.607666 0.000000 25 C 6.098168 5.036437 3.989255 1.382951 0.000000 26 H 6.731588 6.049923 4.668120 2.150952 1.083172 27 H 4.311186 4.572448 2.342731 1.084221 2.133316 28 H 5.292861 2.168386 3.807594 3.385309 3.856275 29 H 7.373633 4.490426 5.530423 3.858951 3.402387 30 H 10.135956 7.864988 8.059593 5.606004 4.340913 31 H 9.219608 6.750368 7.231469 5.035579 4.019952 32 H 9.196304 6.498612 7.207643 5.021386 4.009968 33 O 3.090104 3.628965 2.293901 3.538188 4.669002 34 H 3.812435 4.135975 2.601175 3.092453 4.066467 35 H 3.499144 2.609319 2.760868 3.844208 4.885418 36 O 4.142425 3.534408 3.546714 4.435532 5.363391 37 H 4.957195 3.799564 4.024947 4.324256 5.031749 26 27 28 29 30 26 H 0.000000 27 H 2.468999 0.000000 28 H 4.939295 4.288143 0.000000 29 H 4.293590 4.943136 2.431793 0.000000 30 H 4.406176 6.474015 5.938919 3.622505 0.000000 31 H 4.449651 6.023335 4.657791 2.336086 1.779085 32 H 4.443232 6.009832 4.650880 2.347071 1.779072 33 O 5.416939 3.572885 3.779516 5.533499 8.246201 34 H 4.742514 3.165512 3.819194 5.184412 7.597726 35 H 5.620275 3.920836 3.994665 5.653714 8.290353 36 O 5.980851 4.420530 4.845537 6.285812 8.667164 37 H 5.622345 4.449980 4.740388 5.843786 8.009170 31 32 33 34 35 31 H 0.000000 32 H 1.785851 0.000000 33 O 7.053413 7.549602 0.000000 34 H 6.450965 7.070337 0.956781 0.000000 35 H 7.676850 7.028399 4.702293 5.087446 0.000000 36 O 8.227893 7.408033 5.624897 5.974960 0.996811 37 H 7.699154 6.725689 6.050559 6.285111 1.572352 36 37 36 O 0.000000 37 H 0.973517 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.978857 -0.984997 -0.651959 2 8 0 -6.292499 -0.141975 0.264065 3 6 0 -4.956097 0.009180 0.126554 4 6 0 -4.185078 -0.598245 -0.868396 5 6 0 -2.812647 -0.379920 -0.906388 6 6 0 -2.169542 0.435236 0.031348 7 6 0 -0.719950 0.651268 0.047877 8 6 0 0.180438 -0.261364 -0.452408 9 6 0 1.603759 -0.169362 -0.333839 10 6 0 2.269661 0.892429 0.335072 11 6 0 3.640398 0.930580 0.442113 12 6 0 4.408719 -0.093516 -0.125006 13 6 0 3.794114 -1.149593 -0.806773 14 6 0 2.422646 -1.177893 -0.907740 15 1 0 1.948256 -1.995393 -1.437947 16 1 0 4.400481 -1.928015 -1.247202 17 7 0 5.885176 -0.058174 -0.014251 18 8 0 6.536193 -0.974832 -0.532866 19 8 0 6.442089 0.877223 0.589515 20 1 0 4.131122 1.747468 0.951821 21 1 0 1.693714 1.702895 0.758869 22 1 0 -0.188819 -1.098497 -1.035030 23 1 0 -0.386986 1.345906 0.802824 24 6 0 -2.969991 1.052409 1.007436 25 6 0 -4.335631 0.841705 1.063842 26 1 0 -4.941213 1.314766 1.827220 27 1 0 -2.504484 1.702834 1.739410 28 1 0 -2.239461 -0.851122 -1.695010 29 1 0 -4.639591 -1.233963 -1.614861 30 1 0 -8.022588 -0.962691 -0.348258 31 1 0 -6.891198 -0.614463 -1.676353 32 1 0 -6.608263 -2.011923 -0.601030 33 8 0 -0.586344 2.506255 -1.165889 34 1 0 -1.476125 2.832041 -1.033284 35 1 0 0.039513 -1.275122 1.558272 36 8 0 0.151588 -1.764750 2.419281 37 1 0 -0.670455 -2.270370 2.547069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9077225 0.0959073 0.0942745 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.0845176882 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.71D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999855 0.017053 -0.000194 0.000004 Ang= 1.95 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= 26820300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 112. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1745 555. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2812 625. Error on total polarization charges = 0.02490 SCF Done: E(RB3LYP) = -1012.41935475 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002980032 -0.002475120 -0.001733982 2 8 -0.005042235 0.001110246 0.001928151 3 6 0.006100471 0.001010450 0.000066958 4 6 0.000392713 0.000157329 -0.000263729 5 6 -0.000213842 -0.000086233 0.000169489 6 6 -0.000272829 0.000677245 -0.000842834 7 6 -0.001069041 -0.000369232 0.004380960 8 6 0.002074795 -0.002202061 0.000150695 9 6 0.000643155 0.000266857 -0.000316177 10 6 -0.000268507 -0.000001103 -0.000557599 11 6 0.003095289 -0.000531804 -0.000068415 12 6 0.021974946 0.002765351 0.002145540 13 6 0.002374955 0.000252856 0.000045943 14 6 -0.000444235 -0.000062076 0.000671623 15 1 0.000079137 -0.000141628 0.000051372 16 1 0.000026175 -0.000141432 -0.000058690 17 7 -0.015911652 0.001692411 -0.000168224 18 8 -0.002022648 -0.001852489 -0.000805099 19 8 -0.009096370 -0.002669109 -0.001545748 20 1 0.000395923 0.000173286 0.000254071 21 1 -0.000213858 0.000156024 0.000208006 22 1 0.000108688 0.000626017 -0.001517703 23 1 0.000403602 0.000696964 -0.000587440 24 6 0.000017096 -0.000157378 0.000000217 25 6 0.001115640 0.000563921 -0.000172952 26 1 -0.000062656 -0.000041142 0.000033114 27 1 0.000059364 -0.000024297 0.000154592 28 1 -0.000079190 -0.000183439 0.000018993 29 1 -0.000033703 -0.000018636 0.000000055 30 1 -0.000200014 -0.000239205 -0.000236252 31 1 0.000159179 0.000137587 0.000027286 32 1 0.000191971 0.000080580 0.000069567 33 8 0.007175153 -0.001601198 -0.002288349 34 1 -0.008323480 0.002984766 0.000510421 35 1 0.000600195 -0.008732404 0.018399911 36 8 -0.007596212 0.002940010 -0.013982790 37 1 0.006842055 0.005238086 -0.004140980 ------------------------------------------------------------------- Cartesian Forces: Max 0.021974946 RMS 0.004136112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027202467 RMS 0.002980504 Search for a saddle point. Step number 21 out of a maximum of 194 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 --- -0.06144 -0.00508 0.00009 0.00120 0.00140 Eigenvalues --- 0.00507 0.00536 0.00883 0.01160 0.01261 Eigenvalues --- 0.01420 0.01526 0.01628 0.01673 0.01722 Eigenvalues --- 0.01732 0.01893 0.02044 0.02100 0.02188 Eigenvalues --- 0.02239 0.02331 0.02470 0.02596 0.02638 Eigenvalues --- 0.02667 0.02690 0.02714 0.02866 0.03326 Eigenvalues --- 0.04307 0.05234 0.05804 0.06197 0.07103 Eigenvalues --- 0.07195 0.07375 0.07622 0.07985 0.08411 Eigenvalues --- 0.08495 0.10145 0.10400 0.10624 0.10812 Eigenvalues --- 0.11127 0.11312 0.11719 0.11823 0.12163 Eigenvalues --- 0.12647 0.13041 0.14174 0.14990 0.15423 Eigenvalues --- 0.15517 0.16743 0.16941 0.16995 0.17947 Eigenvalues --- 0.18845 0.19009 0.19283 0.19823 0.20641 Eigenvalues --- 0.23008 0.23167 0.23811 0.24907 0.26828 Eigenvalues --- 0.27171 0.27949 0.28633 0.29202 0.32003 Eigenvalues --- 0.32529 0.33009 0.33064 0.33483 0.33713 Eigenvalues --- 0.33840 0.34240 0.34633 0.34756 0.34790 Eigenvalues --- 0.34909 0.35104 0.35656 0.35984 0.36067 Eigenvalues --- 0.37581 0.38484 0.39064 0.39482 0.40853 Eigenvalues --- 0.41487 0.42149 0.42990 0.43240 0.43582 Eigenvalues --- 0.43680 0.45843 0.48051 0.48697 0.53465 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D24 1 -0.84676 0.19285 0.18523 -0.13836 -0.12958 R14 D37 D35 D36 D25 1 0.12171 -0.11528 -0.10646 -0.10585 -0.10093 RFO step: Lambda0=1.394592834D-04 Lambda=-7.06237731D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04935519 RMS(Int)= 0.01913511 Iteration 2 RMS(Cart)= 0.01801244 RMS(Int)= 0.00097224 Iteration 3 RMS(Cart)= 0.00096433 RMS(Int)= 0.00004575 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00004574 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68639 0.00410 0.00000 0.03722 0.03722 2.72360 R2 2.05460 0.00011 0.00000 -0.00020 -0.00020 2.05440 R3 2.06522 0.00001 0.00000 -0.00138 -0.00138 2.06384 R4 2.06535 0.00001 0.00000 -0.00139 -0.00139 2.06396 R5 2.55479 0.00791 0.00000 0.03167 0.03167 2.58645 R6 2.64113 0.00042 0.00000 -0.00085 -0.00085 2.64028 R7 2.64331 0.00085 0.00000 0.00036 0.00036 2.64367 R8 2.62711 0.00015 0.00000 0.00013 0.00013 2.62724 R9 2.04224 0.00003 0.00000 0.00008 0.00008 2.04232 R10 2.64387 0.00024 0.00000 0.00127 0.00127 2.64514 R11 2.04623 0.00004 0.00000 0.00019 0.00019 2.04642 R12 2.76976 0.00075 0.00000 0.00291 0.00291 2.77267 R13 2.65530 0.00002 0.00000 0.00076 0.00076 2.65606 R14 2.60061 0.00364 0.00000 0.02589 0.02589 2.62650 R15 2.03822 0.00029 0.00000 0.00005 0.00005 2.03827 R16 4.19675 0.00215 0.00000 -0.02526 -0.02526 4.17149 R17 2.70460 0.00061 0.00000 -0.00270 -0.00270 2.70189 R18 2.04980 0.00007 0.00000 0.00119 0.00119 2.05100 R19 4.26358 0.00045 0.00000 0.05606 0.05606 4.31964 R20 2.68465 0.00026 0.00000 0.00378 0.00378 2.68843 R21 2.68386 0.00047 0.00000 0.00437 0.00436 2.68822 R22 2.59920 0.00049 0.00000 -0.00330 -0.00330 2.59590 R23 2.04246 0.00030 0.00000 -0.00025 -0.00025 2.04220 R24 2.64610 -0.00210 0.00000 0.00788 0.00788 2.65398 R25 2.04223 0.00041 0.00000 -0.00038 -0.00038 2.04185 R26 2.64416 -0.00159 0.00000 0.00892 0.00893 2.65309 R27 2.79874 -0.02720 0.00000 -0.14447 -0.14447 2.65427 R28 2.59926 0.00032 0.00000 -0.00391 -0.00391 2.59535 R29 2.04196 0.00014 0.00000 -0.00020 -0.00020 2.04176 R30 2.04795 0.00006 0.00000 0.00019 0.00019 2.04814 R31 2.33979 0.00068 0.00000 0.01859 0.01859 2.35838 R32 2.35243 -0.00688 0.00000 -0.01186 -0.01186 2.34056 R33 2.61340 0.00014 0.00000 -0.00017 -0.00017 2.61323 R34 2.04888 0.00010 0.00000 -0.00036 -0.00036 2.04852 R35 2.04690 0.00003 0.00000 0.00006 0.00006 2.04696 R36 1.80805 0.00884 0.00000 0.03410 0.03410 1.84215 R37 1.88370 -0.01980 0.00000 -0.05557 -0.05557 1.82813 R38 1.83968 -0.00924 0.00000 -0.00778 -0.00778 1.83190 A1 1.84557 0.00074 0.00000 0.00048 0.00048 1.84605 A2 1.94358 -0.00039 0.00000 -0.00822 -0.00824 1.93534 A3 1.94278 -0.00038 0.00000 -0.00844 -0.00846 1.93431 A4 1.90908 -0.00004 0.00000 0.00496 0.00495 1.91404 A5 1.90897 0.00000 0.00000 0.00579 0.00579 1.91476 A6 1.91245 0.00009 0.00000 0.00568 0.00564 1.91810 A7 2.06921 0.00126 0.00000 -0.00170 -0.00170 2.06750 A8 2.17626 -0.00043 0.00000 -0.00408 -0.00409 2.17217 A9 2.02291 0.00124 0.00000 0.00424 0.00423 2.02714 A10 2.08402 -0.00081 0.00000 -0.00016 -0.00016 2.08385 A11 2.08956 0.00041 0.00000 0.00016 0.00016 2.08973 A12 2.11222 -0.00023 0.00000 -0.00046 -0.00046 2.11176 A13 2.08139 -0.00018 0.00000 0.00030 0.00030 2.08169 A14 2.12583 0.00019 0.00000 0.00085 0.00085 2.12668 A15 2.06478 -0.00024 0.00000 -0.00070 -0.00071 2.06408 A16 2.09251 0.00006 0.00000 -0.00023 -0.00024 2.09227 A17 2.15083 0.00070 0.00000 -0.00028 -0.00029 2.15054 A18 2.04841 -0.00033 0.00000 -0.00173 -0.00174 2.04667 A19 2.08384 -0.00036 0.00000 0.00210 0.00210 2.08594 A20 2.14746 0.00089 0.00000 -0.00656 -0.00672 2.14074 A21 1.99121 -0.00027 0.00000 0.01155 0.01157 2.00277 A22 1.74817 -0.00199 0.00000 -0.00460 -0.00484 1.74333 A23 2.07096 -0.00029 0.00000 -0.00062 -0.00054 2.07042 A24 1.89217 0.00073 0.00000 -0.01955 -0.01969 1.87248 A25 1.39594 0.00031 0.00000 0.02030 0.02035 1.41630 A26 2.18696 0.00067 0.00000 -0.00445 -0.00463 2.18233 A27 2.07640 -0.00032 0.00000 -0.00545 -0.00557 2.07083 A28 1.50388 0.00005 0.00000 -0.01096 -0.01093 1.49295 A29 2.01823 -0.00038 0.00000 0.00798 0.00768 2.02591 A30 1.58797 0.00041 0.00000 0.00100 0.00091 1.58888 A31 1.68167 0.00005 0.00000 0.04383 0.04380 1.72547 A32 2.15699 0.00030 0.00000 0.00377 0.00378 2.16077 A33 2.08780 -0.00044 0.00000 -0.00194 -0.00193 2.08588 A34 2.03839 0.00014 0.00000 -0.00184 -0.00186 2.03653 A35 2.12292 -0.00043 0.00000 0.00002 0.00001 2.12293 A36 2.08896 0.00016 0.00000 0.00346 0.00346 2.09242 A37 2.07116 0.00028 0.00000 -0.00339 -0.00339 2.06777 A38 2.08865 -0.00077 0.00000 0.00549 0.00549 2.09415 A39 2.10621 0.00063 0.00000 0.00128 0.00128 2.10749 A40 2.08828 0.00015 0.00000 -0.00679 -0.00679 2.08149 A41 2.10404 0.00235 0.00000 -0.00896 -0.00896 2.09508 A42 2.09355 -0.00266 0.00000 -0.00113 -0.00113 2.09242 A43 2.08557 0.00031 0.00000 0.01010 0.01010 2.09567 A44 2.08204 -0.00121 0.00000 0.00407 0.00407 2.08611 A45 2.08959 0.00067 0.00000 -0.00285 -0.00285 2.08674 A46 2.11156 0.00054 0.00000 -0.00122 -0.00122 2.11034 A47 2.13014 -0.00008 0.00000 0.00137 0.00136 2.13150 A48 2.07256 0.00017 0.00000 -0.00167 -0.00167 2.07089 A49 2.08048 -0.00009 0.00000 0.00031 0.00031 2.08079 A50 2.06597 0.00092 0.00000 0.01544 0.01544 2.08140 A51 2.09462 -0.00834 0.00000 -0.03108 -0.03108 2.06353 A52 2.12260 0.00742 0.00000 0.01565 0.01565 2.13825 A53 2.12227 0.00024 0.00000 0.00100 0.00100 2.12328 A54 2.08047 -0.00012 0.00000 0.00164 0.00164 2.08210 A55 2.08041 -0.00012 0.00000 -0.00261 -0.00261 2.07779 A56 2.09598 0.00031 0.00000 -0.00000 -0.00000 2.09598 A57 2.07623 -0.00022 0.00000 0.00052 0.00052 2.07674 A58 2.11097 -0.00009 0.00000 -0.00051 -0.00051 2.11046 A59 1.72411 0.00018 0.00000 0.01026 0.01026 1.73438 A60 1.84788 -0.00449 0.00000 0.04524 0.04524 1.89312 A61 3.31001 -0.00092 0.00000 0.02194 0.02195 3.33196 A62 3.06854 0.00014 0.00000 0.02567 0.02567 3.09420 D1 3.13269 0.00002 0.00000 -0.00054 -0.00054 3.13215 D2 -1.07849 0.00021 0.00000 0.00130 0.00128 -1.07722 D3 1.06125 -0.00022 0.00000 -0.00326 -0.00323 1.05802 D4 0.01064 0.00000 0.00000 0.01112 0.01111 0.02176 D5 -3.13273 -0.00009 0.00000 0.00640 0.00640 -3.12633 D6 -3.13167 -0.00014 0.00000 -0.00512 -0.00511 -3.13677 D7 0.01486 -0.00011 0.00000 -0.00497 -0.00496 0.00990 D8 0.01176 -0.00004 0.00000 -0.00025 -0.00026 0.01151 D9 -3.12490 -0.00001 0.00000 -0.00010 -0.00011 -3.12500 D10 3.13646 0.00012 0.00000 0.00498 0.00500 3.14145 D11 -0.00639 0.00011 0.00000 0.00647 0.00648 0.00009 D12 -0.00681 0.00003 0.00000 0.00053 0.00053 -0.00628 D13 3.13352 0.00002 0.00000 0.00202 0.00202 3.13554 D14 0.00245 -0.00007 0.00000 -0.00316 -0.00316 -0.00071 D15 -3.12740 0.00004 0.00000 0.00432 0.00432 -3.12309 D16 3.13920 -0.00010 0.00000 -0.00331 -0.00331 3.13589 D17 0.00934 0.00001 0.00000 0.00417 0.00417 0.01351 D18 3.10481 0.00033 0.00000 0.01248 0.01247 3.11728 D19 -0.02089 0.00018 0.00000 0.00607 0.00607 -0.01482 D20 -0.04871 0.00022 0.00000 0.00488 0.00487 -0.04383 D21 3.10878 0.00007 0.00000 -0.00153 -0.00153 3.10725 D22 -0.46058 0.00029 0.00000 0.01369 0.01369 -0.44689 D23 3.09023 -0.00046 0.00000 0.00190 0.00188 3.09212 D24 1.63314 0.00008 0.00000 -0.02001 -0.02002 1.61311 D25 2.66481 0.00045 0.00000 0.02018 0.02020 2.68501 D26 -0.06756 -0.00030 0.00000 0.00839 0.00839 -0.05917 D27 -1.52466 0.00024 0.00000 -0.01352 -0.01352 -1.53818 D28 0.02596 -0.00019 0.00000 -0.00577 -0.00577 0.02019 D29 -3.12501 -0.00007 0.00000 -0.00217 -0.00216 -3.12718 D30 -3.10037 -0.00035 0.00000 -0.01190 -0.01191 -3.11228 D31 0.03184 -0.00023 0.00000 -0.00830 -0.00830 0.02355 D32 -3.01763 -0.00072 0.00000 -0.00786 -0.00777 -3.02540 D33 0.18736 -0.00015 0.00000 0.03015 0.03015 0.21751 D34 -1.47321 -0.00024 0.00000 -0.01403 -0.01395 -1.48715 D35 -0.30283 0.00009 0.00000 0.00701 0.00704 -0.29579 D36 2.90216 0.00065 0.00000 0.04501 0.04496 2.94712 D37 1.24159 0.00057 0.00000 0.00083 0.00086 1.24246 D38 1.24096 0.00076 0.00000 0.02031 0.02029 1.26125 D39 -1.83723 0.00133 0.00000 0.05832 0.05820 -1.77903 D40 2.78538 0.00124 0.00000 0.01414 0.01411 2.79949 D41 0.40269 -0.00036 0.00000 -0.26419 -0.26426 0.13844 D42 2.67254 -0.00011 0.00000 -0.28463 -0.28451 2.38803 D43 -1.56808 -0.00035 0.00000 -0.27897 -0.27903 -1.84711 D44 0.00709 0.00003 0.00000 0.00090 0.00096 0.00804 D45 -3.13246 -0.00001 0.00000 0.00202 0.00207 -3.13039 D46 3.08716 -0.00052 0.00000 -0.03640 -0.03650 3.05066 D47 -0.05238 -0.00056 0.00000 -0.03528 -0.03539 -0.08777 D48 -1.49387 -0.00030 0.00000 0.01348 0.01352 -1.48035 D49 1.64977 -0.00034 0.00000 0.01459 0.01464 1.66441 D50 1.30076 -0.00042 0.00000 0.32322 0.32316 1.62392 D51 -2.79403 0.00022 0.00000 0.31981 0.31971 -2.47431 D52 -0.77676 -0.00004 0.00000 0.32831 0.32846 -0.44831 D53 3.12461 0.00004 0.00000 0.00714 0.00714 3.13175 D54 -0.03526 0.00010 0.00000 0.01367 0.01368 -0.02158 D55 -0.01898 0.00008 0.00000 0.00605 0.00606 -0.01293 D56 3.10434 0.00014 0.00000 0.01258 0.01260 3.11693 D57 -3.12456 -0.00012 0.00000 -0.01001 -0.01001 -3.13457 D58 0.01323 -0.00006 0.00000 -0.00830 -0.00830 0.00493 D59 0.01895 -0.00016 0.00000 -0.00898 -0.00898 0.00997 D60 -3.12645 -0.00009 0.00000 -0.00726 -0.00727 -3.13372 D61 0.00628 0.00005 0.00000 0.00107 0.00107 0.00735 D62 3.13827 0.00006 0.00000 -0.00087 -0.00087 3.13740 D63 -3.11722 -0.00001 0.00000 -0.00547 -0.00545 -3.12267 D64 0.01477 0.00000 0.00000 -0.00740 -0.00739 0.00738 D65 0.00750 -0.00010 0.00000 -0.00576 -0.00575 0.00175 D66 3.14086 -0.00007 0.00000 -0.00384 -0.00385 3.13701 D67 -3.12459 -0.00011 0.00000 -0.00389 -0.00388 -3.12847 D68 0.00877 -0.00008 0.00000 -0.00198 -0.00198 0.00679 D69 -0.00759 0.00002 0.00000 0.00292 0.00291 -0.00468 D70 3.13167 0.00005 0.00000 0.00533 0.00533 3.13700 D71 -3.14099 0.00001 0.00000 0.00107 0.00106 -3.13992 D72 -0.00172 0.00004 0.00000 0.00348 0.00348 0.00175 D73 -3.13470 -0.00009 0.00000 -0.00202 -0.00202 -3.13672 D74 0.00747 -0.00002 0.00000 -0.00107 -0.00107 0.00640 D75 -0.00125 -0.00006 0.00000 -0.00021 -0.00021 -0.00146 D76 3.14092 0.00002 0.00000 0.00073 0.00074 -3.14153 D77 -0.00611 0.00010 0.00000 0.00467 0.00466 -0.00145 D78 3.13930 0.00004 0.00000 0.00295 0.00295 -3.14094 D79 3.13784 0.00007 0.00000 0.00223 0.00222 3.14006 D80 0.00007 0.00001 0.00000 0.00051 0.00051 0.00057 D81 -0.01254 0.00009 0.00000 0.00257 0.00257 -0.00996 D82 3.13034 0.00009 0.00000 0.00105 0.00105 3.13140 D83 3.13843 -0.00003 0.00000 -0.00105 -0.00105 3.13739 D84 -0.00187 -0.00003 0.00000 -0.00257 -0.00257 -0.00444 Item Value Threshold Converged? Maximum Force 0.027202 0.000450 NO RMS Force 0.002981 0.000300 NO Maximum Displacement 0.379317 0.001800 NO RMS Displacement 0.062770 0.001200 NO Predicted change in Energy=-5.504568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.001131 -1.031890 -0.406217 2 8 0 -6.303012 -0.052232 0.387607 3 6 0 -4.947875 0.064995 0.235366 4 6 0 -4.185172 -0.687246 -0.661583 5 6 0 -2.810557 -0.491151 -0.731213 6 6 0 -2.156385 0.446618 0.076219 7 6 0 -0.704613 0.657281 0.048729 8 6 0 0.189305 -0.331197 -0.345738 9 6 0 1.613202 -0.230047 -0.264771 10 6 0 2.298118 0.907697 0.245508 11 6 0 3.669395 0.952710 0.313354 12 6 0 4.430588 -0.138807 -0.135640 13 6 0 3.790942 -1.275200 -0.655785 14 6 0 2.419354 -1.311734 -0.716113 15 1 0 1.930679 -2.191715 -1.118000 16 1 0 4.384224 -2.108788 -1.002953 17 7 0 5.832743 -0.088335 -0.070417 18 8 0 6.497716 -1.062810 -0.477500 19 8 0 6.361337 0.930650 0.394686 20 1 0 4.175039 1.825814 0.700003 21 1 0 1.737117 1.768193 0.581224 22 1 0 -0.198847 -1.218171 -0.836227 23 1 0 -0.350653 1.447143 0.692331 24 6 0 -2.949364 1.203424 0.955950 25 6 0 -4.316873 1.017252 1.042927 26 1 0 -4.915336 1.600731 1.731928 27 1 0 -2.478431 1.948650 1.586809 28 1 0 -2.244961 -1.074596 -1.447038 29 1 0 -4.648017 -1.418953 -1.308423 30 1 0 -8.046388 -0.955937 -0.117175 31 1 0 -6.897717 -0.815125 -1.471620 32 1 0 -6.632482 -2.037864 -0.194036 33 8 0 -0.585532 2.281777 -1.441133 34 1 0 -1.535988 2.471774 -1.545150 35 1 0 0.075556 -1.048990 1.821511 36 8 0 0.214518 -1.372731 2.722486 37 1 0 -0.430770 -2.074111 2.899715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441270 0.000000 3 C 2.414674 1.368692 0.000000 4 C 2.848442 2.447303 1.397176 0.000000 5 C 4.237798 3.693460 2.410747 1.390276 0.000000 6 C 5.088251 4.188117 2.821946 2.438437 1.399749 7 C 6.535015 5.653346 4.288462 3.798234 2.522341 8 C 7.224749 6.539556 5.185100 4.400292 3.028753 9 C 8.652728 7.945040 6.586723 5.829891 4.455939 10 C 9.521701 8.655697 7.294838 6.737930 5.386030 11 C 10.877341 10.023189 8.663224 8.082956 6.720538 12 C 11.469743 10.746694 9.388010 8.649203 7.274134 13 C 10.797700 10.221166 8.885786 7.997757 6.648324 14 C 9.429735 8.881679 7.554916 6.634209 5.293917 15 H 9.034880 8.639323 7.364702 6.314695 5.051816 16 H 11.451730 10.971786 9.661617 8.693208 7.379395 17 N 12.872894 12.144449 10.786044 10.053198 8.677877 18 O 13.499071 12.869666 11.523093 10.691072 9.329261 19 O 13.529544 12.702435 11.343413 10.722040 9.349482 20 H 11.588657 10.649610 9.302899 8.835299 7.497683 21 H 9.228894 8.245914 6.907215 6.530486 5.244851 22 H 6.818407 6.333878 5.034688 4.025316 2.713045 23 H 7.182010 6.145857 4.822198 4.592628 3.440144 24 C 4.823790 3.625830 2.410251 2.778177 2.395281 25 C 3.674812 2.349040 1.398968 2.414128 2.773417 26 H 3.981570 2.542662 2.144584 3.390703 3.856569 27 H 5.771533 4.479848 3.387139 3.862147 3.381740 28 H 4.868910 4.569346 3.381552 2.128708 1.082918 29 H 2.549694 2.735590 2.162244 1.080751 2.137814 30 H 1.087141 2.027523 3.281368 3.908653 5.292164 31 H 1.092138 2.095807 2.736841 2.833798 4.166298 32 H 1.092203 2.095136 2.728426 2.834096 4.157884 33 O 7.294611 6.440610 5.172505 4.730772 3.625445 34 H 6.590950 5.729806 4.539140 4.216429 3.326551 35 H 7.419068 6.613300 5.384392 4.944737 3.893230 36 O 7.872137 7.047948 5.907886 5.592771 4.675072 37 H 7.428665 6.699396 5.663812 5.357403 4.620907 6 7 8 9 10 6 C 0.000000 7 C 1.467234 0.000000 8 C 2.507051 1.389886 0.000000 9 C 3.844989 2.501580 1.429780 0.000000 10 C 4.481501 3.019574 2.516252 1.422658 0.000000 11 C 5.852527 4.391953 3.767473 2.441531 1.373692 12 C 6.616329 5.199811 4.250840 2.821819 2.405799 13 C 6.234676 4.943768 3.736183 2.446996 2.793902 14 C 4.965580 3.771097 2.464092 1.422546 2.421835 15 H 5.009097 4.052505 2.662762 2.162621 3.405953 16 H 7.104525 5.886717 4.603163 3.428286 3.874232 17 N 8.008361 6.580818 5.655368 4.226391 3.685846 18 O 8.802184 7.423555 6.352061 4.959559 4.694919 19 O 8.537406 7.079694 6.343065 4.932230 4.066021 20 H 6.509856 5.059707 4.651059 3.423502 2.138303 21 H 4.142577 2.734908 2.768108 2.173483 1.080686 22 H 2.726909 2.134541 1.085340 2.141605 3.453157 23 H 2.154371 1.078608 2.128764 2.754223 2.739825 24 C 1.405524 2.481981 3.728363 4.935789 5.303607 25 C 2.434719 3.763832 4.904319 6.199324 6.663782 26 H 3.418356 4.631786 5.840068 7.068264 7.397544 27 H 2.154460 2.679507 4.006152 4.991646 5.069329 28 H 2.154588 2.758512 2.773293 4.122675 5.237725 29 H 3.406731 4.658652 5.050708 6.457985 7.488444 30 H 6.057780 7.518754 8.262516 9.687950 10.517294 31 H 5.144709 6.544767 7.192195 8.615947 9.512099 32 H 5.126513 6.516316 7.033669 8.441831 9.414093 33 O 2.852674 2.207455 2.937329 3.539424 3.612242 34 H 2.667393 2.554216 3.503123 4.342420 4.511448 35 H 3.203818 2.581237 2.285855 2.718013 3.354428 36 O 3.991734 3.480622 3.240281 3.490809 3.959439 37 H 4.159801 3.957728 3.735666 4.194325 4.835578 11 12 13 14 15 11 C 0.000000 12 C 1.404428 0.000000 13 C 2.432609 1.403954 0.000000 14 C 2.783902 2.399535 1.373400 0.000000 15 H 3.867727 3.380682 2.124670 1.083828 0.000000 16 H 3.408286 2.152954 1.080453 2.139693 2.457640 17 N 2.431282 1.404579 2.433157 3.683049 4.554969 18 O 3.561905 2.289906 2.720941 4.092913 4.747894 19 O 2.693261 2.269973 3.546293 4.669196 5.627443 20 H 1.080502 2.150195 3.406168 3.864197 4.948013 21 H 2.114348 3.377177 3.874356 3.410936 4.313433 22 H 4.582309 4.804947 3.994275 2.622625 2.358403 23 H 4.068031 5.105001 5.136281 4.155485 4.660801 24 C 6.654604 7.580028 7.360230 6.159947 6.296273 25 C 8.019783 8.901885 8.595210 7.341332 7.348400 26 H 8.725244 9.688141 9.474778 8.262749 8.329024 27 H 6.356835 7.420164 7.397802 6.318374 6.625622 28 H 6.495272 6.867199 6.090850 4.727190 4.334997 29 H 8.799675 9.243119 8.465378 7.092959 6.626663 30 H 11.878041 12.503718 11.853878 10.488903 10.103003 31 H 10.861640 11.426843 10.729617 9.360835 8.942070 32 H 10.739165 11.225032 10.461484 9.095910 8.614239 33 O 4.790517 5.720577 5.694066 4.740076 5.142749 34 H 5.732155 6.663473 6.573201 5.535970 5.826523 35 H 4.381440 4.860573 4.471270 3.464384 3.658966 36 O 4.811213 5.240868 4.920674 4.085215 4.285473 37 H 5.715090 6.049097 5.576978 4.666758 4.661792 16 17 18 19 20 16 H 0.000000 17 N 2.655195 0.000000 18 O 2.415992 1.248001 0.000000 19 O 3.885943 1.238573 2.180181 0.000000 20 H 4.292425 2.646790 3.889151 2.382108 0.000000 21 H 4.954572 4.543731 5.639041 4.703157 2.441494 22 H 4.671781 6.184099 6.707964 7.012032 5.545875 23 H 6.159359 6.416687 7.387052 6.738410 4.541513 24 C 8.281882 8.935742 9.820281 9.331590 7.156116 25 C 9.469258 10.270179 11.117270 10.698219 8.537209 26 H 10.378917 11.028263 11.926180 11.375437 9.151527 27 H 8.382464 8.716153 9.690277 8.977693 6.713433 28 H 6.724052 8.253309 8.796281 9.026701 7.364684 29 H 9.063695 10.637177 11.182336 11.385389 9.612939 30 H 12.515342 13.906301 14.548959 14.539730 12.560621 31 H 11.365536 12.827946 13.434554 13.503086 11.588634 32 H 11.046592 12.617361 13.169404 13.341590 11.512160 33 O 6.645867 6.977862 7.892228 7.311277 5.239790 34 H 7.504961 7.938967 8.841581 8.276821 6.170397 35 H 5.259790 6.135752 6.821274 6.742837 5.131086 36 O 5.639781 6.404251 7.057942 6.964740 5.477852 37 H 6.198079 7.210866 7.773817 7.838142 6.423521 21 22 23 24 25 21 H 0.000000 22 H 3.830861 0.000000 23 H 2.115231 3.076269 0.000000 24 C 4.735238 4.079383 2.623393 0.000000 25 C 6.117833 5.048413 4.004825 1.382862 0.000000 26 H 6.753317 6.065219 4.684087 2.150590 1.083202 27 H 4.337581 4.593077 2.361999 1.084031 2.131474 28 H 5.296437 2.140161 3.811099 3.385249 3.855979 29 H 7.382317 4.478660 5.539392 3.858714 3.401999 30 H 10.179667 7.884776 8.102742 5.638626 4.375911 31 H 9.243812 6.740996 7.257037 5.055406 4.042438 32 H 9.226987 6.517359 7.238253 5.039224 4.028134 33 O 3.122242 3.572824 2.302923 3.535047 4.657519 34 H 3.966069 3.988259 2.731521 3.140357 4.067813 35 H 3.497945 2.677217 2.772614 3.869458 4.916197 36 O 4.094962 3.585972 3.520318 4.446051 5.391330 37 H 4.983817 3.839750 4.156704 4.567688 5.301508 26 27 28 29 30 26 H 0.000000 27 H 2.465890 0.000000 28 H 4.939038 4.289377 0.000000 29 H 4.293446 4.942694 2.431557 0.000000 30 H 4.445135 6.507099 5.953080 3.630755 0.000000 31 H 4.475367 6.043388 4.660050 2.335036 1.781514 32 H 4.460639 6.026595 4.663501 2.358604 1.782022 33 O 5.411039 3.586429 3.744193 5.496981 8.240148 34 H 4.787269 3.312254 3.617874 4.987837 7.494907 35 H 5.651376 3.945096 4.008600 5.678513 8.350638 36 O 6.011495 4.424173 4.850037 6.316218 8.745282 37 H 5.914348 4.700983 4.815037 5.993565 8.267380 31 32 33 34 35 31 H 0.000000 32 H 1.788200 0.000000 33 O 7.031032 7.535261 0.000000 34 H 6.289456 6.938055 0.974825 0.000000 35 H 7.715306 7.073760 4.709130 5.131010 0.000000 36 O 8.275586 7.471942 5.597431 6.004765 0.967405 37 H 7.906644 6.930645 6.151477 6.453169 1.571547 36 37 36 O 0.000000 37 H 0.969402 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989371 -0.999022 -0.677076 2 8 0 -6.308539 -0.118419 0.238492 3 6 0 -4.952104 0.021987 0.121506 4 6 0 -4.172191 -0.614237 -0.847542 5 6 0 -2.797932 -0.405333 -0.872798 6 6 0 -2.160983 0.431865 0.050617 7 6 0 -0.710264 0.650519 0.070082 8 6 0 0.195121 -0.279812 -0.426450 9 6 0 1.617086 -0.182981 -0.312829 10 6 0 2.287798 0.888445 0.339970 11 6 0 3.657675 0.930888 0.433071 12 6 0 4.431747 -0.095783 -0.131885 13 6 0 3.806432 -1.164494 -0.793645 14 6 0 2.436087 -1.199420 -0.878272 15 1 0 1.958495 -2.027068 -1.389729 16 1 0 4.409610 -1.947998 -1.229164 17 7 0 5.832503 -0.047475 -0.040277 18 8 0 6.509065 -0.963375 -0.551059 19 8 0 6.348270 0.910783 0.551151 20 1 0 4.152491 1.753606 0.928829 21 1 0 1.716898 1.700172 0.767818 22 1 0 -0.180656 -1.103369 -1.025206 23 1 0 -0.370268 1.359195 0.808713 24 6 0 -2.970951 1.074552 1.002669 25 6 0 -4.338412 0.873454 1.046437 26 1 0 -4.950127 1.367719 1.791309 27 1 0 -2.513546 1.740938 1.725049 28 1 0 -2.218698 -0.896495 -1.644783 29 1 0 -4.621363 -1.265255 -1.584049 30 1 0 -8.039074 -0.962682 -0.396581 31 1 0 -6.872112 -0.655877 -1.707254 32 1 0 -6.617721 -2.021570 -0.581275 33 8 0 -0.579787 2.442128 -1.212873 34 1 0 -1.529794 2.639134 -1.307525 35 1 0 0.054869 -1.252281 1.637471 36 8 0 0.182942 -1.680916 2.495225 37 1 0 -0.460562 -2.401221 2.577698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9089465 0.0962468 0.0947967 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1529.7387220227 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.47D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999933 0.011585 -0.000179 -0.000494 Ang= 1.33 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= 26946027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2074 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1909 1446. Error on total polarization charges = 0.02478 SCF Done: E(RB3LYP) = -1012.42087515 A.U. after 15 cycles NFock= 15 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 0.003977270 0.003963500 0.002869105 2 8 0.001100274 -0.003166872 -0.003113238 3 6 -0.004459851 -0.000895172 -0.000152883 4 6 0.000125428 0.000163826 0.000145094 5 6 0.000060559 0.000113337 -0.000235848 6 6 0.000058924 0.001146799 0.000021995 7 6 0.003480463 -0.005478867 -0.002663363 8 6 -0.000847858 0.005290927 0.001995265 9 6 -0.002554607 -0.000785285 -0.000572798 10 6 0.000944184 0.000194897 0.000223724 11 6 -0.001818225 -0.000146208 -0.000353365 12 6 -0.009689586 -0.002397825 -0.001410252 13 6 -0.001632062 0.000072143 0.000055216 14 6 0.000257034 -0.000528614 -0.000004371 15 1 -0.000021374 -0.000018723 -0.000025066 16 1 -0.000045748 0.000074571 -0.000016988 17 7 0.002323356 -0.004391524 -0.001738446 18 8 0.001612786 0.001327931 0.000642556 19 8 0.009032316 0.005542333 0.002645391 20 1 -0.000411909 -0.000127689 0.000087208 21 1 -0.000666177 0.000190712 -0.000118039 22 1 0.000865290 0.000395949 0.000386647 23 1 -0.000268233 0.000158779 0.000190476 24 6 0.000351722 -0.000083311 -0.000138741 25 6 -0.000887852 -0.000247030 -0.000049841 26 1 0.000003377 0.000026165 -0.000010199 27 1 0.000262486 -0.000002537 0.000100278 28 1 -0.000268760 -0.000248857 0.000202961 29 1 0.000041227 -0.000026849 -0.000004143 30 1 0.000362292 0.000368513 0.000288342 31 1 -0.000074561 -0.000027767 0.000095838 32 1 -0.000070910 0.000077517 -0.000047457 33 8 -0.009771674 0.002246006 -0.000992460 34 1 0.008666472 -0.001989601 0.001079888 35 1 -0.003873931 -0.002713034 -0.004122740 36 8 0.001436652 -0.003559030 0.010666428 37 1 0.002401204 0.005480890 -0.005926173 ------------------------------------------------------------------- Cartesian Forces: Max 0.010666428 RMS 0.002778899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013107655 RMS 0.001989623 Search for a saddle point. Step number 22 out of a maximum of 194 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 --- -0.06127 -0.00440 0.00009 0.00131 0.00142 Eigenvalues --- 0.00507 0.00530 0.00884 0.01164 0.01265 Eigenvalues --- 0.01421 0.01527 0.01625 0.01673 0.01723 Eigenvalues --- 0.01732 0.01893 0.02044 0.02100 0.02188 Eigenvalues --- 0.02240 0.02331 0.02471 0.02596 0.02645 Eigenvalues --- 0.02667 0.02690 0.02714 0.02866 0.03329 Eigenvalues --- 0.04310 0.05394 0.05811 0.06226 0.07170 Eigenvalues --- 0.07373 0.07502 0.07692 0.08027 0.08411 Eigenvalues --- 0.08496 0.10195 0.10401 0.10627 0.10820 Eigenvalues --- 0.11128 0.11312 0.11721 0.11853 0.12202 Eigenvalues --- 0.12648 0.13055 0.14202 0.15002 0.15444 Eigenvalues --- 0.15512 0.16742 0.16953 0.17008 0.17952 Eigenvalues --- 0.18845 0.19011 0.19282 0.19827 0.20647 Eigenvalues --- 0.23009 0.23338 0.23810 0.24921 0.26954 Eigenvalues --- 0.27235 0.28052 0.28737 0.29268 0.32042 Eigenvalues --- 0.32631 0.33021 0.33092 0.33483 0.33714 Eigenvalues --- 0.33841 0.34270 0.34634 0.34757 0.34792 Eigenvalues --- 0.34923 0.35106 0.35656 0.35989 0.36075 Eigenvalues --- 0.37577 0.38504 0.39067 0.39665 0.40867 Eigenvalues --- 0.41575 0.42241 0.42991 0.43406 0.43589 Eigenvalues --- 0.43722 0.45859 0.48057 0.48707 0.53683 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D24 1 0.84709 -0.19408 -0.18465 0.13846 0.12963 R14 D37 D36 D35 D25 1 -0.12047 0.11483 0.10741 0.10674 0.10204 RFO step: Lambda0=3.339694355D-05 Lambda=-6.50029952D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08067081 RMS(Int)= 0.01815556 Iteration 2 RMS(Cart)= 0.02022517 RMS(Int)= 0.00115358 Iteration 3 RMS(Cart)= 0.00110095 RMS(Int)= 0.00003737 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00003730 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72360 -0.00677 0.00000 -0.04370 -0.04370 2.67990 R2 2.05440 -0.00025 0.00000 -0.00005 -0.00005 2.05434 R3 2.06384 -0.00011 0.00000 0.00126 0.00126 2.06510 R4 2.06396 -0.00010 0.00000 0.00121 0.00121 2.06518 R5 2.58645 -0.00534 0.00000 -0.02482 -0.02482 2.56163 R6 2.64028 -0.00015 0.00000 0.00074 0.00074 2.64102 R7 2.64367 -0.00059 0.00000 -0.00022 -0.00023 2.64344 R8 2.62724 -0.00029 0.00000 -0.00091 -0.00091 2.62633 R9 2.04232 0.00000 0.00000 -0.00008 -0.00008 2.04224 R10 2.64514 -0.00000 0.00000 0.00030 0.00031 2.64545 R11 2.04642 -0.00014 0.00000 -0.00122 -0.00122 2.04520 R12 2.77267 -0.00074 0.00000 0.00153 0.00153 2.77420 R13 2.65606 -0.00028 0.00000 0.00074 0.00074 2.65680 R14 2.62650 -0.00521 0.00000 -0.02242 -0.02242 2.60408 R15 2.03827 0.00014 0.00000 0.00246 0.00246 2.04073 R16 4.17149 0.00007 0.00000 -0.00985 -0.00985 4.16163 R17 2.70189 -0.00276 0.00000 -0.00761 -0.00761 2.69428 R18 2.05100 -0.00081 0.00000 -0.00108 -0.00108 2.04992 R19 4.31964 0.00084 0.00000 0.04884 0.04884 4.36848 R20 2.68843 -0.00023 0.00000 -0.00133 -0.00133 2.68710 R21 2.68822 -0.00011 0.00000 -0.00171 -0.00171 2.68651 R22 2.59590 -0.00032 0.00000 0.00169 0.00169 2.59760 R23 2.04220 0.00046 0.00000 0.00218 0.00218 2.04438 R24 2.65398 0.00130 0.00000 -0.00493 -0.00492 2.64906 R25 2.04185 -0.00026 0.00000 0.00027 0.00027 2.04212 R26 2.65309 0.00099 0.00000 -0.00526 -0.00525 2.64784 R27 2.65427 0.01311 0.00000 0.08850 0.08850 2.74277 R28 2.59535 -0.00031 0.00000 0.00206 0.00206 2.59741 R29 2.04176 -0.00008 0.00000 0.00007 0.00007 2.04183 R30 2.04814 0.00003 0.00000 0.00006 0.00006 2.04820 R31 2.35838 -0.00039 0.00000 -0.01224 -0.01224 2.34614 R32 2.34056 0.00941 0.00000 0.01399 0.01399 2.35456 R33 2.61323 0.00014 0.00000 0.00012 0.00012 2.61335 R34 2.04852 0.00017 0.00000 0.00006 0.00006 2.04858 R35 2.04696 0.00000 0.00000 0.00007 0.00007 2.04703 R36 1.84215 -0.00895 0.00000 -0.02922 -0.02922 1.81293 R37 1.82813 0.00432 0.00000 0.03005 0.03005 1.85819 R38 1.83190 -0.00665 0.00000 -0.03317 -0.03317 1.79873 A1 1.84605 -0.00090 0.00000 0.00019 0.00018 1.84623 A2 1.93534 0.00021 0.00000 0.00724 0.00722 1.94256 A3 1.93431 0.00022 0.00000 0.00804 0.00802 1.94234 A4 1.91404 0.00020 0.00000 -0.00482 -0.00482 1.90921 A5 1.91476 0.00021 0.00000 -0.00524 -0.00525 1.90951 A6 1.91810 0.00005 0.00000 -0.00542 -0.00545 1.91264 A7 2.06750 -0.00170 0.00000 -0.00094 -0.00094 2.06656 A8 2.17217 0.00028 0.00000 0.00297 0.00297 2.17515 A9 2.02714 -0.00063 0.00000 -0.00070 -0.00070 2.02644 A10 2.08385 0.00036 0.00000 -0.00228 -0.00229 2.08156 A11 2.08973 0.00001 0.00000 0.00147 0.00147 2.09120 A12 2.11176 0.00004 0.00000 0.00025 0.00024 2.11200 A13 2.08169 -0.00005 0.00000 -0.00172 -0.00173 2.07996 A14 2.12668 -0.00028 0.00000 0.00157 0.00158 2.12825 A15 2.06408 -0.00015 0.00000 -0.00780 -0.00781 2.05626 A16 2.09227 0.00043 0.00000 0.00612 0.00610 2.09838 A17 2.15054 0.00073 0.00000 0.00864 0.00861 2.15914 A18 2.04667 0.00021 0.00000 -0.00342 -0.00344 2.04323 A19 2.08594 -0.00095 0.00000 -0.00510 -0.00514 2.08080 A20 2.14074 0.00162 0.00000 0.01948 0.01954 2.16028 A21 2.00277 -0.00101 0.00000 -0.01559 -0.01560 1.98718 A22 1.74333 -0.00233 0.00000 -0.02907 -0.02919 1.71414 A23 2.07042 -0.00055 0.00000 -0.00438 -0.00441 2.06601 A24 1.87248 0.00159 0.00000 0.01712 0.01726 1.88974 A25 1.41630 0.00013 0.00000 0.00813 0.00802 1.42431 A26 2.18233 0.00070 0.00000 0.00329 0.00322 2.18556 A27 2.07083 0.00012 0.00000 0.00481 0.00468 2.07551 A28 1.49295 0.00012 0.00000 0.01388 0.01382 1.50677 A29 2.02591 -0.00081 0.00000 -0.01017 -0.01022 2.01569 A30 1.58888 0.00028 0.00000 0.00602 0.00602 1.59489 A31 1.72547 -0.00041 0.00000 0.00147 0.00145 1.72692 A32 2.16077 -0.00028 0.00000 -0.00312 -0.00312 2.15766 A33 2.08588 0.00019 0.00000 0.00295 0.00295 2.08883 A34 2.03653 0.00009 0.00000 0.00017 0.00017 2.03670 A35 2.12293 0.00009 0.00000 0.00070 0.00070 2.12363 A36 2.09242 -0.00056 0.00000 -0.00309 -0.00309 2.08933 A37 2.06777 0.00047 0.00000 0.00239 0.00239 2.07016 A38 2.09415 0.00062 0.00000 -0.00341 -0.00341 2.09074 A39 2.10749 -0.00064 0.00000 -0.00305 -0.00305 2.10444 A40 2.08149 0.00002 0.00000 0.00649 0.00648 2.08797 A41 2.09508 -0.00154 0.00000 0.00528 0.00529 2.10037 A42 2.09242 0.00177 0.00000 0.00203 0.00202 2.09444 A43 2.09567 -0.00023 0.00000 -0.00730 -0.00730 2.08837 A44 2.08611 0.00089 0.00000 -0.00208 -0.00207 2.08403 A45 2.08674 -0.00044 0.00000 0.00223 0.00223 2.08897 A46 2.11034 -0.00045 0.00000 -0.00016 -0.00016 2.11018 A47 2.13150 -0.00014 0.00000 -0.00064 -0.00065 2.13086 A48 2.07089 0.00006 0.00000 0.00161 0.00161 2.07250 A49 2.08079 0.00008 0.00000 -0.00096 -0.00096 2.07982 A50 2.08140 -0.00094 0.00000 -0.01075 -0.01075 2.07066 A51 2.06353 0.00696 0.00000 0.03408 0.03408 2.09761 A52 2.13825 -0.00602 0.00000 -0.02333 -0.02333 2.11492 A53 2.12328 -0.00001 0.00000 0.00234 0.00235 2.12563 A54 2.08210 -0.00020 0.00000 -0.00199 -0.00199 2.08011 A55 2.07779 0.00020 0.00000 -0.00035 -0.00035 2.07744 A56 2.09598 -0.00029 0.00000 0.00035 0.00035 2.09633 A57 2.07674 0.00016 0.00000 -0.00031 -0.00031 2.07643 A58 2.11046 0.00013 0.00000 -0.00004 -0.00004 2.11042 A59 1.73438 -0.00050 0.00000 -0.02051 -0.02051 1.71386 A60 1.89312 -0.00943 0.00000 -0.22456 -0.22456 1.66856 A61 3.33196 -0.00123 0.00000 0.01035 0.01034 3.34231 A62 3.09420 0.00023 0.00000 0.06356 0.06356 3.15776 D1 3.13215 -0.00002 0.00000 -0.00084 -0.00084 3.13131 D2 -1.07722 -0.00021 0.00000 -0.00263 -0.00265 -1.07987 D3 1.05802 0.00015 0.00000 0.00103 0.00105 1.05907 D4 0.02176 -0.00015 0.00000 -0.01383 -0.01383 0.00792 D5 -3.12633 -0.00011 0.00000 -0.01631 -0.01630 3.14055 D6 -3.13677 -0.00004 0.00000 -0.00460 -0.00461 -3.14139 D7 0.00990 -0.00004 0.00000 -0.00237 -0.00237 0.00753 D8 0.01151 -0.00007 0.00000 -0.00206 -0.00208 0.00943 D9 -3.12500 -0.00007 0.00000 0.00017 0.00016 -3.12484 D10 3.14145 0.00004 0.00000 0.00574 0.00573 -3.13600 D11 0.00009 -0.00000 0.00000 0.00273 0.00273 0.00282 D12 -0.00628 0.00007 0.00000 0.00342 0.00342 -0.00286 D13 3.13554 0.00003 0.00000 0.00041 0.00042 3.13596 D14 -0.00071 -0.00001 0.00000 -0.00043 -0.00042 -0.00113 D15 -3.12309 -0.00007 0.00000 0.00642 0.00641 -3.11668 D16 3.13589 -0.00001 0.00000 -0.00262 -0.00262 3.13327 D17 0.01351 -0.00006 0.00000 0.00423 0.00422 0.01772 D18 3.11728 0.00018 0.00000 0.01581 0.01586 3.13314 D19 -0.01482 0.00010 0.00000 0.00156 0.00156 -0.01326 D20 -0.04383 0.00022 0.00000 0.00871 0.00872 -0.03512 D21 3.10725 0.00015 0.00000 -0.00555 -0.00558 3.10167 D22 -0.44689 -0.00035 0.00000 -0.07658 -0.07653 -0.52342 D23 3.09212 -0.00035 0.00000 -0.07360 -0.07352 3.01860 D24 1.61311 0.00068 0.00000 -0.06756 -0.06774 1.54538 D25 2.68501 -0.00027 0.00000 -0.06200 -0.06193 2.62308 D26 -0.05917 -0.00027 0.00000 -0.05903 -0.05892 -0.11809 D27 -1.53818 0.00077 0.00000 -0.05299 -0.05314 -1.59131 D28 0.02019 -0.00010 0.00000 -0.00016 -0.00018 0.02001 D29 -3.12718 -0.00006 0.00000 0.00175 0.00172 -3.12545 D30 -3.11228 -0.00018 0.00000 -0.01394 -0.01389 -3.12616 D31 0.02355 -0.00014 0.00000 -0.01204 -0.01199 0.01156 D32 -3.02540 -0.00014 0.00000 0.01263 0.01263 -3.01277 D33 0.21751 -0.00019 0.00000 0.03860 0.03868 0.25619 D34 -1.48715 0.00022 0.00000 0.02945 0.02947 -1.45768 D35 -0.29579 -0.00022 0.00000 0.00744 0.00744 -0.28835 D36 2.94712 -0.00026 0.00000 0.03341 0.03349 2.98060 D37 1.24246 0.00014 0.00000 0.02425 0.02428 1.26674 D38 1.26125 0.00063 0.00000 0.02496 0.02485 1.28610 D39 -1.77903 0.00059 0.00000 0.05093 0.05090 -1.72813 D40 2.79949 0.00099 0.00000 0.04178 0.04169 2.84119 D41 0.13844 -0.00077 0.00000 -0.27091 -0.27085 -0.13242 D42 2.38803 0.00059 0.00000 -0.25609 -0.25621 2.13182 D43 -1.84711 0.00003 0.00000 -0.25873 -0.25866 -2.10577 D44 0.00804 -0.00006 0.00000 -0.01421 -0.01425 -0.00621 D45 -3.13039 -0.00011 0.00000 -0.01482 -0.01486 3.13794 D46 3.05066 0.00003 0.00000 -0.03882 -0.03875 3.01190 D47 -0.08777 -0.00002 0.00000 -0.03943 -0.03937 -0.12714 D48 -1.48035 -0.00038 0.00000 -0.03526 -0.03529 -1.51564 D49 1.66441 -0.00043 0.00000 -0.03588 -0.03590 1.62851 D50 1.62392 -0.00027 0.00000 0.30271 0.30276 1.92668 D51 -2.47431 0.00039 0.00000 0.30558 0.30558 -2.16873 D52 -0.44831 -0.00036 0.00000 0.29650 0.29644 -0.15186 D53 3.13175 -0.00004 0.00000 0.00202 0.00202 3.13377 D54 -0.02158 -0.00009 0.00000 0.00147 0.00147 -0.02010 D55 -0.01293 0.00001 0.00000 0.00262 0.00262 -0.01031 D56 3.11693 -0.00005 0.00000 0.00208 0.00208 3.11901 D57 -3.13457 0.00006 0.00000 -0.00188 -0.00188 -3.13645 D58 0.00493 0.00004 0.00000 -0.00308 -0.00308 0.00186 D59 0.00997 0.00001 0.00000 -0.00245 -0.00245 0.00752 D60 -3.13372 -0.00000 0.00000 -0.00364 -0.00364 -3.13736 D61 0.00735 -0.00003 0.00000 -0.00124 -0.00124 0.00611 D62 3.13740 0.00005 0.00000 0.00149 0.00149 3.13889 D63 -3.12267 0.00003 0.00000 -0.00067 -0.00067 -3.12333 D64 0.00738 0.00011 0.00000 0.00206 0.00206 0.00944 D65 0.00175 0.00002 0.00000 -0.00045 -0.00045 0.00130 D66 3.13701 0.00004 0.00000 0.00109 0.00110 3.13811 D67 -3.12847 -0.00005 0.00000 -0.00308 -0.00309 -3.13156 D68 0.00679 -0.00004 0.00000 -0.00154 -0.00154 0.00525 D69 -0.00468 -0.00000 0.00000 0.00064 0.00064 -0.00404 D70 3.13700 -0.00002 0.00000 0.00244 0.00244 3.13944 D71 -3.13992 -0.00002 0.00000 -0.00094 -0.00094 -3.14086 D72 0.00175 -0.00004 0.00000 0.00086 0.00086 0.00261 D73 -3.13672 -0.00001 0.00000 -0.00540 -0.00539 3.14107 D74 0.00640 -0.00008 0.00000 -0.00581 -0.00581 0.00059 D75 -0.00146 -0.00000 0.00000 -0.00381 -0.00381 -0.00527 D76 -3.14153 -0.00007 0.00000 -0.00422 -0.00422 3.13743 D77 -0.00145 -0.00001 0.00000 0.00086 0.00086 -0.00058 D78 -3.14094 0.00000 0.00000 0.00206 0.00206 -3.13887 D79 3.14006 0.00000 0.00000 -0.00096 -0.00096 3.13910 D80 0.00057 0.00002 0.00000 0.00024 0.00024 0.00081 D81 -0.00996 0.00002 0.00000 -0.00234 -0.00233 -0.01229 D82 3.13140 0.00006 0.00000 0.00073 0.00073 3.13213 D83 3.13739 -0.00003 0.00000 -0.00424 -0.00422 3.13317 D84 -0.00444 0.00002 0.00000 -0.00117 -0.00116 -0.00560 Item Value Threshold Converged? Maximum Force 0.013108 0.000450 NO RMS Force 0.001990 0.000300 NO Maximum Displacement 0.543220 0.001800 NO RMS Displacement 0.092109 0.001200 NO Predicted change in Energy=-4.952498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.018846 -0.929956 -0.399854 2 8 0 -6.300768 -0.026265 0.424060 3 6 0 -4.958488 0.068479 0.260213 4 6 0 -4.219505 -0.659068 -0.676682 5 6 0 -2.843335 -0.483103 -0.758697 6 6 0 -2.160039 0.410641 0.074419 7 6 0 -0.707656 0.619450 0.028256 8 6 0 0.195045 -0.354642 -0.339458 9 6 0 1.613267 -0.236015 -0.253782 10 6 0 2.278781 0.926330 0.223708 11 6 0 3.649704 0.993967 0.297790 12 6 0 4.424139 -0.100616 -0.111162 13 6 0 3.808000 -1.261834 -0.596170 14 6 0 2.436393 -1.320427 -0.663137 15 1 0 1.963811 -2.221526 -1.036551 16 1 0 4.415197 -2.098514 -0.910401 17 7 0 5.872156 -0.032569 -0.038975 18 8 0 6.533228 -1.016832 -0.407203 19 8 0 6.430493 0.996834 0.386524 20 1 0 4.137151 1.887323 0.661243 21 1 0 1.700359 1.788358 0.528183 22 1 0 -0.169570 -1.246403 -0.838002 23 1 0 -0.362634 1.428815 0.654429 24 6 0 -2.929739 1.142631 0.995478 25 6 0 -4.298724 0.974982 1.096720 26 1 0 -4.876888 1.540246 1.817559 27 1 0 -2.437475 1.855602 1.647041 28 1 0 -2.306292 -1.045377 -1.511522 29 1 0 -4.702436 -1.355453 -1.347318 30 1 0 -8.058264 -0.848749 -0.091912 31 1 0 -6.931017 -0.660462 -1.455261 32 1 0 -6.676231 -1.957459 -0.254375 33 8 0 -0.666659 2.209356 -1.495024 34 1 0 -1.592853 2.184315 -1.743843 35 1 0 0.068272 -1.088956 1.848846 36 8 0 0.209488 -1.370277 2.780412 37 1 0 -0.238336 -2.205747 2.694068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418142 0.000000 3 C 2.382779 1.355558 0.000000 4 C 2.826009 2.437976 1.397567 0.000000 5 C 4.214658 3.682588 2.411699 1.389797 0.000000 6 C 5.062622 4.178369 2.825405 2.439228 1.399912 7 C 6.512685 5.644157 4.292662 3.803240 2.529040 8 C 7.237048 6.548769 5.205530 4.437866 3.069857 9 C 8.661193 7.945779 6.598854 5.863365 4.491914 10 C 9.501605 8.634595 7.288025 6.749216 5.402564 11 C 10.863064 10.003435 8.657882 8.099789 6.742215 12 C 11.476631 10.738511 9.391497 8.680108 7.306284 13 C 10.833711 10.234974 8.908111 8.050507 6.698739 14 C 9.466960 8.899147 7.580627 6.688689 5.346566 15 H 9.097344 8.675011 7.405670 6.387815 5.119372 16 H 11.504935 10.995767 9.691861 8.756981 7.437665 17 N 12.927238 12.181728 10.835247 10.131179 8.756755 18 O 13.552355 12.898979 11.562132 10.762058 9.398317 19 O 13.609395 12.772358 11.427453 10.830276 9.460741 20 H 11.555054 10.614529 9.284378 8.837865 7.507486 21 H 9.180143 8.204981 6.882589 6.518158 5.240300 22 H 6.870567 6.377548 5.086131 4.095480 2.781714 23 H 7.140062 6.118150 4.809137 4.583293 3.436020 24 C 4.792010 3.613401 2.410443 2.775920 2.393242 25 C 3.642469 2.337337 1.398848 2.412747 2.772497 26 H 3.950545 2.534410 2.144314 3.389746 3.855694 27 H 5.739170 4.467901 3.387124 3.859908 3.379621 28 H 4.843273 4.554218 3.378442 2.122870 1.082272 29 H 2.538600 2.731150 2.162707 1.080707 2.136288 30 H 1.087112 2.007860 3.251755 3.887674 5.270084 31 H 1.092806 2.081169 2.713867 2.821078 4.150397 32 H 1.092845 2.081047 2.705525 2.810634 4.137531 33 O 7.169725 6.357992 5.107251 4.638993 3.539694 34 H 6.398937 5.634796 4.452022 4.015341 3.106338 35 H 7.437014 6.612413 5.397382 4.994811 3.955224 36 O 7.909285 7.052815 5.927006 5.663330 4.757321 37 H 7.561436 6.830532 5.777162 5.440945 4.655654 6 7 8 9 10 6 C 0.000000 7 C 1.468043 0.000000 8 C 2.510652 1.378020 0.000000 9 C 3.842358 2.489588 1.425751 0.000000 10 C 4.471168 3.008518 2.509980 1.421953 0.000000 11 C 5.843225 4.381723 3.762911 2.442164 1.374588 12 C 6.606605 5.183942 4.242862 2.817743 2.401940 13 C 6.234128 4.931560 3.733945 2.446710 2.792628 14 C 4.966666 3.758482 2.461940 1.421639 2.420589 15 H 5.016841 4.042486 2.664531 2.162837 3.405356 16 H 7.106297 5.874694 4.601820 3.427954 3.873003 17 N 8.045213 6.612380 5.694173 4.269153 3.728382 18 O 8.822841 7.436225 6.373041 4.983898 4.719560 19 O 8.616163 7.157090 6.421397 5.013539 4.155501 20 H 6.494579 5.047805 4.644137 3.422839 2.137402 21 H 4.123915 2.723014 2.758844 2.171898 1.081837 22 H 2.745955 2.126346 1.084771 2.130893 3.441282 23 H 2.145636 1.079909 2.116491 2.738738 2.723065 24 C 1.405915 2.479293 3.713241 4.909197 5.269830 25 C 2.436710 3.763481 4.901476 6.184012 6.635367 26 H 3.419915 4.629468 5.828193 7.040431 7.356688 27 H 2.153607 2.672230 3.970078 4.939281 5.013232 28 H 2.157913 2.774564 2.847374 4.195226 5.284084 29 H 3.406495 4.663767 5.099287 6.506694 7.510796 30 H 6.033473 7.496766 8.271792 9.692273 10.493094 31 H 5.123418 6.524509 7.219370 8.638778 9.495116 32 H 5.109990 6.507245 7.056253 8.466354 9.420034 33 O 2.815797 2.202241 2.941421 3.566312 3.643600 34 H 2.602632 2.524422 3.408105 4.284563 4.521430 35 H 3.219124 2.614434 2.311701 2.745098 3.404233 36 O 4.013568 3.517745 3.281053 3.530364 4.011622 37 H 4.171450 3.912615 3.580040 3.999762 4.716828 11 12 13 14 15 11 C 0.000000 12 C 1.401821 0.000000 13 C 2.431638 1.401174 0.000000 14 C 2.784228 2.396613 1.374491 0.000000 15 H 3.868087 3.377546 2.125082 1.083859 0.000000 16 H 3.407220 2.151851 1.080492 2.140614 2.457710 17 N 2.471129 1.451411 2.466232 3.721911 4.589319 18 O 3.585392 2.318480 2.742736 4.116034 4.767278 19 O 2.782205 2.340415 3.597879 4.735432 5.686319 20 H 1.080642 2.151946 3.406850 3.864741 4.948591 21 H 2.117566 3.375791 3.874274 3.409624 4.312420 22 H 4.571229 4.789915 3.984945 2.612872 2.354061 23 H 4.051560 5.083156 5.118377 4.138703 4.647230 24 C 6.618002 7.539884 7.328843 6.132946 6.276426 25 C 7.988502 8.871541 8.578357 7.329925 7.347643 26 H 8.678185 9.639580 9.439546 8.235374 8.312162 27 H 6.294176 7.348457 7.331874 6.259287 6.572363 28 H 6.550300 6.939185 6.186218 4.825813 4.454515 29 H 8.830878 9.295003 8.544034 7.171625 6.729451 30 H 11.858499 12.504818 11.884155 10.520770 10.159668 31 H 10.851819 11.448126 10.790096 9.423978 9.040476 32 H 10.753639 11.255514 10.512841 9.144004 8.679393 33 O 4.829321 5.759103 5.734081 4.772875 5.173228 34 H 5.750617 6.640086 6.508633 5.448482 5.706273 35 H 4.423912 4.877707 4.471416 3.460004 3.633359 36 O 4.856763 5.266547 4.935823 4.101172 4.286196 37 H 5.576484 5.834344 5.299950 4.382783 4.332115 16 17 18 19 20 16 H 0.000000 17 N 2.673994 0.000000 18 O 2.430905 1.241524 0.000000 19 O 3.914666 1.245977 2.166888 0.000000 20 H 4.293516 2.680771 3.913678 2.475451 0.000000 21 H 4.954559 4.587084 5.665745 4.797994 2.442429 22 H 4.663843 6.214040 6.720550 7.077599 5.533157 23 H 6.141531 6.441199 7.393319 6.812117 4.523090 24 C 8.251393 8.940053 9.807066 9.381153 7.113876 25 C 9.455545 10.283568 11.115768 10.752718 8.496235 26 H 10.345298 11.020999 11.902897 11.410522 9.094528 27 H 8.314726 8.686645 9.640763 8.998180 6.648197 28 H 6.829997 8.371451 8.908280 9.170856 7.405377 29 H 9.158290 10.737029 11.280011 11.510064 9.627473 30 H 12.562606 13.954410 14.595866 14.613663 12.521242 31 H 11.449953 12.896563 13.509675 13.589287 11.553144 32 H 11.111708 12.696992 13.243789 13.450829 11.513034 33 O 6.687660 7.064164 7.964297 7.441774 5.275395 34 H 7.425221 7.971669 8.835561 8.385860 6.221382 35 H 5.246752 6.193940 6.847672 6.853229 5.179230 36 O 5.642731 6.465617 7.090521 7.073529 5.525339 37 H 5.887195 7.037779 7.542246 7.749488 6.326965 21 22 23 24 25 21 H 0.000000 22 H 3.817443 0.000000 23 H 2.097891 3.069432 0.000000 24 C 4.698206 4.085054 2.605427 0.000000 25 C 6.080610 5.072239 3.986778 1.382923 0.000000 26 H 6.707028 6.080811 4.663023 2.150652 1.083239 27 H 4.286961 4.576163 2.339315 1.084060 2.131337 28 H 5.314480 2.249360 3.819788 3.385427 3.854162 29 H 7.375421 4.562693 5.531096 3.856367 3.401063 30 H 10.127664 7.933869 8.060214 5.608010 4.344304 31 H 9.188656 6.814799 7.208295 5.026677 4.014504 32 H 9.209278 6.571367 7.221793 5.020845 4.009638 33 O 3.142193 3.552611 2.306908 3.530161 4.629548 34 H 4.020463 3.823101 2.799272 3.221219 4.105243 35 H 3.561853 2.701946 2.819838 3.833574 4.888373 36 O 4.155984 3.640322 3.561186 4.399482 5.353414 37 H 4.939886 3.660681 4.169607 4.619577 5.399566 26 27 28 29 30 26 H 0.000000 27 H 2.465616 0.000000 28 H 4.937225 4.290619 0.000000 29 H 4.293245 4.940355 2.421697 0.000000 30 H 4.412996 6.475395 5.927828 3.618615 0.000000 31 H 4.446787 6.012219 4.641056 2.336928 1.779006 32 H 4.445727 6.010147 4.637745 2.335123 1.779226 33 O 5.398791 3.624018 3.644442 5.386760 8.121365 34 H 4.887054 3.509919 3.315701 4.728287 7.330068 35 H 5.600741 3.871682 4.114916 5.748578 8.358519 36 O 5.938809 4.324031 4.985520 6.416025 8.768008 37 H 6.026351 4.735720 4.828032 6.081447 8.411564 31 32 33 34 35 31 H 0.000000 32 H 1.785845 0.000000 33 O 6.890545 7.417312 0.000000 34 H 6.055743 6.724101 0.959360 0.000000 35 H 7.751824 7.118017 4.753994 5.136249 0.000000 36 O 8.332561 7.547705 5.644534 6.029298 0.983309 37 H 8.024763 7.085299 6.101237 6.387677 1.433747 36 37 36 O 0.000000 37 H 0.951847 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.010691 -0.806935 -0.758661 2 8 0 -6.306398 -0.127843 0.267951 3 6 0 -4.962705 0.005561 0.148666 4 6 0 -4.209492 -0.473252 -0.926789 5 6 0 -2.833237 -0.280737 -0.946641 6 6 0 -2.163789 0.386431 0.086064 7 6 0 -0.711895 0.602273 0.109885 8 6 0 0.199376 -0.252961 -0.470716 9 6 0 1.615948 -0.156508 -0.341160 10 6 0 2.270640 0.857139 0.411069 11 6 0 3.640279 0.906842 0.516474 12 6 0 4.424313 -0.055546 -0.134833 13 6 0 3.819078 -1.066216 -0.893467 14 6 0 2.448630 -1.108860 -0.989793 15 1 0 1.984474 -1.893838 -1.575557 16 1 0 4.433630 -1.801433 -1.392710 17 7 0 5.871061 -0.004879 -0.030201 18 8 0 6.540774 -0.870203 -0.616786 19 8 0 6.419783 0.892157 0.638147 20 1 0 4.119451 1.686732 1.090890 21 1 0 1.684862 1.619351 0.907325 22 1 0 -0.155383 -0.998517 -1.174292 23 1 0 -0.377874 1.237033 0.917173 24 6 0 -2.947548 0.873334 1.146839 25 6 0 -4.316883 0.684258 1.187444 26 1 0 -4.906018 1.057972 2.016097 27 1 0 -2.466172 1.408632 1.957345 28 1 0 -2.284854 -0.643886 -1.806125 29 1 0 -4.681384 -0.987837 -1.751682 30 1 0 -8.054026 -0.803944 -0.453284 31 1 0 -6.911572 -0.290511 -1.716631 32 1 0 -6.665296 -1.838680 -0.861200 33 8 0 -0.659891 2.512935 -0.983976 34 1 0 -1.582957 2.547383 -1.243078 35 1 0 0.049966 -1.493994 1.473885 36 8 0 0.181391 -1.991674 2.311704 37 1 0 -0.261694 -2.782228 2.020651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9159903 0.0955504 0.0942718 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.8426337328 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.07D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 9.38D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998326 -0.057835 -0.000810 -0.000580 Ang= -6.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26551875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2527. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2152 815. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2527. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 621 107. Error on total polarization charges = 0.02470 SCF Done: E(RB3LYP) = -1012.41884566 A.U. after 15 cycles NFock= 15 Conv=0.50D-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 -0.003670841 -0.003170214 -0.002597494 2 8 -0.001214442 0.002631739 0.003302701 3 6 0.004665434 0.000977665 -0.000301712 4 6 -0.000705501 0.000171567 0.000385573 5 6 0.001260946 0.000008138 0.000006924 6 6 -0.001356926 0.000631581 -0.000462309 7 6 -0.001561279 0.001774189 0.001568242 8 6 -0.000639857 -0.001857740 -0.002389168 9 6 0.002363540 0.000466716 0.000421651 10 6 -0.000138542 0.000222833 0.000233964 11 6 0.001168020 -0.000103382 0.000000018 12 6 0.013293439 0.002630243 0.001475552 13 6 0.000590053 -0.000175037 0.000167423 14 6 0.000055577 0.000099933 -0.000110832 15 1 -0.000016159 0.000041191 -0.000090069 16 1 0.000056856 0.000022306 -0.000064080 17 7 -0.006451350 0.000390464 -0.000051764 18 8 -0.001489955 -0.002586275 -0.001089420 19 8 -0.007533448 -0.000558293 -0.000435929 20 1 0.000472204 0.000082917 0.000044616 21 1 0.000268132 -0.000246796 -0.000232017 22 1 -0.000783605 -0.000776013 0.000879419 23 1 -0.000225699 -0.000348904 0.000109694 24 6 0.000445346 -0.000011588 -0.000094475 25 6 0.000472820 -0.000122159 0.000001678 26 1 -0.000006919 0.000051589 -0.000036598 27 1 0.000191929 0.000037003 0.000136713 28 1 0.001281212 -0.000430146 0.000127802 29 1 0.000016070 0.000002162 -0.000026630 30 1 -0.000396297 -0.000336712 -0.000285903 31 1 0.000027662 -0.000047809 -0.000212266 32 1 -0.000012244 -0.000171663 -0.000061183 33 8 0.004903913 0.001212729 0.000629038 34 1 -0.005425733 -0.000212161 -0.001279425 35 1 0.008434988 0.010931019 0.007083927 36 8 -0.002473698 0.007598780 -0.019049061 37 1 -0.005865649 -0.018829872 0.012295397 ------------------------------------------------------------------- Cartesian Forces: Max 0.019049061 RMS 0.003876121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026070707 RMS 0.002924072 Search for a saddle point. Step number 23 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06125 -0.00999 0.00008 0.00135 0.00141 Eigenvalues --- 0.00507 0.00533 0.00884 0.01163 0.01276 Eigenvalues --- 0.01421 0.01527 0.01625 0.01673 0.01722 Eigenvalues --- 0.01732 0.01893 0.02044 0.02100 0.02188 Eigenvalues --- 0.02240 0.02331 0.02471 0.02597 0.02645 Eigenvalues --- 0.02667 0.02689 0.02714 0.02866 0.03328 Eigenvalues --- 0.04324 0.05622 0.05839 0.06237 0.07175 Eigenvalues --- 0.07375 0.07645 0.07917 0.08411 0.08494 Eigenvalues --- 0.09680 0.10353 0.10451 0.10632 0.10824 Eigenvalues --- 0.11130 0.11313 0.11723 0.11874 0.12245 Eigenvalues --- 0.12650 0.13063 0.14224 0.15016 0.15461 Eigenvalues --- 0.15547 0.16743 0.16963 0.17039 0.17956 Eigenvalues --- 0.18844 0.19023 0.19284 0.19827 0.20657 Eigenvalues --- 0.23019 0.23463 0.23859 0.24922 0.27034 Eigenvalues --- 0.27417 0.28239 0.29018 0.29448 0.32135 Eigenvalues --- 0.32823 0.33032 0.33320 0.33483 0.33718 Eigenvalues --- 0.33842 0.34277 0.34636 0.34757 0.34794 Eigenvalues --- 0.35013 0.35141 0.35675 0.35993 0.36077 Eigenvalues --- 0.37664 0.38526 0.39068 0.39728 0.40879 Eigenvalues --- 0.41611 0.42308 0.42992 0.43459 0.43604 Eigenvalues --- 0.43745 0.45859 0.48060 0.48711 0.53725 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D24 1 -0.84710 0.19347 0.18559 -0.13729 -0.12826 R14 D37 D36 D35 D25 1 0.12074 -0.11507 -0.10809 -0.10692 -0.10189 RFO step: Lambda0=3.179416636D-06 Lambda=-1.38128024D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.05639288 RMS(Int)= 0.01067066 Iteration 2 RMS(Cart)= 0.01255418 RMS(Int)= 0.00059266 Iteration 3 RMS(Cart)= 0.00057223 RMS(Int)= 0.00000856 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67990 0.00625 0.00000 0.01219 0.01219 2.69209 R2 2.05434 0.00027 0.00000 0.00041 0.00041 2.05476 R3 2.06510 0.00020 0.00000 0.00027 0.00027 2.06538 R4 2.06518 0.00015 0.00000 0.00009 0.00009 2.06526 R5 2.56163 0.00531 0.00000 0.01312 0.01312 2.57475 R6 2.64102 0.00022 0.00000 -0.00062 -0.00063 2.64039 R7 2.64344 0.00057 0.00000 -0.00017 -0.00017 2.64327 R8 2.62633 0.00078 0.00000 0.00194 0.00194 2.62827 R9 2.04224 0.00001 0.00000 0.00027 0.00027 2.04251 R10 2.64545 -0.00116 0.00000 -0.00260 -0.00260 2.64285 R11 2.04520 0.00077 0.00000 0.00210 0.00210 2.04730 R12 2.77420 -0.00102 0.00000 -0.00142 -0.00142 2.77278 R13 2.65680 -0.00067 0.00000 -0.00219 -0.00219 2.65461 R14 2.60408 0.00299 0.00000 0.00206 0.00206 2.60614 R15 2.04073 -0.00027 0.00000 -0.00059 -0.00059 2.04014 R16 4.16163 0.00116 0.00000 0.00249 0.00249 4.16413 R17 2.69428 0.00266 0.00000 -0.00248 -0.00248 2.69180 R18 2.04992 0.00050 0.00000 0.00155 0.00155 2.05147 R19 4.36848 0.00040 0.00000 0.05005 0.05005 4.41853 R20 2.68710 0.00028 0.00000 0.00272 0.00271 2.68981 R21 2.68651 0.00032 0.00000 0.00297 0.00296 2.68947 R22 2.59760 0.00015 0.00000 -0.00384 -0.00384 2.59375 R23 2.04438 -0.00040 0.00000 0.00015 0.00015 2.04453 R24 2.64906 -0.00099 0.00000 0.00728 0.00729 2.65635 R25 2.04212 0.00030 0.00000 -0.00018 -0.00018 2.04194 R26 2.64784 -0.00061 0.00000 0.00872 0.00873 2.65656 R27 2.74277 -0.01565 0.00000 -0.09987 -0.09987 2.64290 R28 2.59741 -0.00005 0.00000 -0.00490 -0.00490 2.59251 R29 2.04183 0.00003 0.00000 -0.00010 -0.00010 2.04174 R30 2.04820 0.00000 0.00000 -0.00025 -0.00025 2.04794 R31 2.34614 0.00158 0.00000 0.01301 0.01301 2.35915 R32 2.35456 -0.00399 0.00000 0.00402 0.00402 2.35857 R33 2.61335 0.00004 0.00000 0.00060 0.00060 2.61395 R34 2.04858 0.00019 0.00000 0.00067 0.00067 2.04925 R35 2.04703 0.00001 0.00000 0.00000 0.00000 2.04703 R36 1.81293 0.00557 0.00000 0.00561 0.00561 1.81854 R37 1.85819 -0.00439 0.00000 -0.01923 -0.01923 1.83896 R38 1.79873 0.01818 0.00000 0.04448 0.04448 1.84321 A1 1.84623 0.00082 0.00000 0.00135 0.00135 1.84758 A2 1.94256 -0.00007 0.00000 -0.00056 -0.00056 1.94200 A3 1.94234 -0.00001 0.00000 0.00033 0.00033 1.94267 A4 1.90921 -0.00025 0.00000 0.00017 0.00017 1.90939 A5 1.90951 -0.00028 0.00000 -0.00064 -0.00064 1.90887 A6 1.91264 -0.00019 0.00000 -0.00060 -0.00060 1.91205 A7 2.06656 0.00183 0.00000 0.00184 0.00184 2.06840 A8 2.17515 -0.00008 0.00000 -0.00098 -0.00098 2.17417 A9 2.02644 0.00026 0.00000 -0.00111 -0.00112 2.02533 A10 2.08156 -0.00019 0.00000 0.00213 0.00212 2.08368 A11 2.09120 -0.00008 0.00000 -0.00067 -0.00067 2.09053 A12 2.11200 0.00007 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0.00179 2.08162 A50 2.07066 0.00074 0.00000 0.01030 0.01030 2.08096 A51 2.09761 -0.00794 0.00000 -0.02214 -0.02214 2.07547 A52 2.11492 0.00720 0.00000 0.01184 0.01184 2.12676 A53 2.12563 -0.00057 0.00000 -0.00332 -0.00332 2.12231 A54 2.08011 0.00018 0.00000 0.00116 0.00116 2.08127 A55 2.07744 0.00039 0.00000 0.00215 0.00215 2.07959 A56 2.09633 0.00014 0.00000 -0.00058 -0.00058 2.09575 A57 2.07643 -0.00006 0.00000 0.00022 0.00022 2.07665 A58 2.11042 -0.00008 0.00000 0.00036 0.00036 2.11078 A59 1.71386 -0.00030 0.00000 -0.01456 -0.01456 1.69930 A60 1.66856 0.02607 0.00000 0.26094 0.26094 1.92950 A61 3.34231 -0.00171 0.00000 0.00171 0.00171 3.34401 A62 3.15776 -0.00074 0.00000 -0.01585 -0.01585 3.14191 D1 3.13131 0.00003 0.00000 0.00309 0.00309 3.13440 D2 -1.07987 0.00018 0.00000 0.00381 0.00381 -1.07606 D3 1.05907 -0.00012 0.00000 0.00288 0.00288 1.06195 D4 0.00792 -0.00006 0.00000 -0.01822 -0.01822 -0.01030 D5 3.14055 0.00008 0.00000 -0.01319 -0.01320 3.12736 D6 -3.14139 0.00009 0.00000 0.00244 0.00244 -3.13895 D7 0.00753 0.00001 0.00000 0.00129 0.00129 0.00882 D8 0.00943 -0.00006 0.00000 -0.00272 -0.00272 0.00671 D9 -3.12484 -0.00014 0.00000 -0.00387 -0.00387 -3.12871 D10 -3.13600 -0.00007 0.00000 -0.00086 -0.00086 -3.13686 D11 0.00282 -0.00007 0.00000 -0.00184 -0.00184 0.00097 D12 -0.00286 0.00006 0.00000 0.00387 0.00387 0.00101 D13 3.13596 0.00007 0.00000 0.00289 0.00289 3.13885 D14 -0.00113 -0.00005 0.00000 -0.00184 -0.00183 -0.00296 D15 -3.11668 -0.00028 0.00000 -0.00370 -0.00370 -3.12038 D16 3.13327 0.00003 0.00000 -0.00071 -0.00070 3.13256 D17 0.01772 -0.00020 0.00000 -0.00257 -0.00258 0.01515 D18 3.13314 -0.00011 0.00000 0.00134 0.00135 3.13449 D19 -0.01326 0.00014 0.00000 0.00501 0.00502 -0.00824 D20 -0.03512 0.00015 0.00000 0.00346 0.00347 -0.03165 D21 3.10167 0.00040 0.00000 0.00714 0.00713 3.10881 D22 -0.52342 0.00032 0.00000 -0.04022 -0.04024 -0.56365 D23 3.01860 0.00037 0.00000 -0.04151 -0.04151 2.97709 D24 1.54538 0.00073 0.00000 -0.04194 -0.04194 1.50344 D25 2.62308 0.00006 0.00000 -0.04397 -0.04398 2.57910 D26 -0.11809 0.00012 0.00000 -0.04526 -0.04525 -0.16334 D27 -1.59131 0.00047 0.00000 -0.04569 -0.04568 -1.63700 D28 0.02001 -0.00014 0.00000 -0.00385 -0.00386 0.01615 D29 -3.12545 -0.00015 0.00000 -0.00620 -0.00621 -3.13167 D30 -3.12616 0.00009 0.00000 -0.00039 -0.00037 -3.12654 D31 0.01156 0.00008 0.00000 -0.00274 -0.00273 0.00883 D32 -3.01277 -0.00005 0.00000 0.00924 0.00923 -3.00353 D33 0.25619 -0.00044 0.00000 -0.00200 -0.00201 0.25418 D34 -1.45768 0.00021 0.00000 0.01725 0.01725 -1.44043 D35 -0.28835 -0.00017 0.00000 0.00932 0.00932 -0.27904 D36 2.98060 -0.00056 0.00000 -0.00192 -0.00192 2.97868 D37 1.26674 0.00009 0.00000 0.01734 0.01734 1.28407 D38 1.28610 0.00055 0.00000 0.02406 0.02407 1.31017 D39 -1.72813 0.00015 0.00000 0.01282 0.01283 -1.71530 D40 2.84119 0.00080 0.00000 0.03208 0.03209 2.87328 D41 -0.13242 0.00095 0.00000 -0.22380 -0.22381 -0.35622 D42 2.13182 -0.00087 0.00000 -0.22777 -0.22781 1.90401 D43 -2.10577 0.00008 0.00000 -0.22283 -0.22279 -2.32856 D44 -0.00621 0.00007 0.00000 -0.01426 -0.01425 -0.02046 D45 3.13794 0.00007 0.00000 -0.01172 -0.01172 3.12622 D46 3.01190 0.00040 0.00000 -0.00330 -0.00330 3.00860 D47 -0.12714 0.00040 0.00000 -0.00077 -0.00077 -0.12791 D48 -1.51564 -0.00021 0.00000 -0.02079 -0.02079 -1.53643 D49 1.62851 -0.00021 0.00000 -0.01826 -0.01826 1.61025 D50 1.92668 -0.00069 0.00000 0.25037 0.25035 2.17704 D51 -2.16873 0.00024 0.00000 0.25371 0.25373 -1.91499 D52 -0.15186 0.00030 0.00000 0.25166 0.25166 0.09979 D53 3.13377 -0.00006 0.00000 0.00036 0.00035 3.13412 D54 -0.02010 -0.00008 0.00000 0.00032 0.00031 -0.01979 D55 -0.01031 -0.00006 0.00000 -0.00210 -0.00211 -0.01241 D56 3.11901 -0.00008 0.00000 -0.00214 -0.00214 3.11686 D57 -3.13645 0.00007 0.00000 0.00140 0.00140 -3.13505 D58 0.00186 0.00008 0.00000 -0.00011 -0.00011 0.00175 D59 0.00752 0.00007 0.00000 0.00376 0.00376 0.01128 D60 -3.13736 0.00008 0.00000 0.00225 0.00226 -3.13510 D61 0.00611 0.00002 0.00000 -0.00084 -0.00084 0.00527 D62 3.13889 0.00000 0.00000 0.00064 0.00064 3.13953 D63 -3.12333 0.00005 0.00000 -0.00078 -0.00078 -3.12411 D64 0.00944 0.00003 0.00000 0.00070 0.00070 0.01015 D65 0.00130 0.00002 0.00000 0.00231 0.00231 0.00361 D66 3.13811 -0.00001 0.00000 0.00221 0.00221 3.14032 D67 -3.13156 0.00003 0.00000 0.00081 0.00081 -3.13075 D68 0.00525 0.00000 0.00000 0.00070 0.00071 0.00596 D69 -0.00404 -0.00001 0.00000 -0.00072 -0.00072 -0.00476 D70 3.13944 -0.00007 0.00000 -0.00178 -0.00177 3.13767 D71 -3.14086 0.00002 0.00000 -0.00060 -0.00059 -3.14146 D72 0.00261 -0.00003 0.00000 -0.00165 -0.00165 0.00096 D73 3.14107 0.00003 0.00000 -0.00218 -0.00219 3.13889 D74 0.00059 0.00004 0.00000 -0.00305 -0.00306 -0.00247 D75 -0.00527 0.00001 0.00000 -0.00234 -0.00234 -0.00761 D76 3.13743 0.00001 0.00000 -0.00321 -0.00321 3.13422 D77 -0.00058 -0.00003 0.00000 -0.00239 -0.00238 -0.00297 D78 -3.13887 -0.00005 0.00000 -0.00087 -0.00086 -3.13974 D79 3.13910 0.00002 0.00000 -0.00132 -0.00132 3.13778 D80 0.00081 0.00001 0.00000 0.00020 0.00020 0.00101 D81 -0.01229 0.00005 0.00000 -0.00047 -0.00048 -0.01277 D82 3.13213 0.00004 0.00000 0.00053 0.00053 3.13266 D83 3.13317 0.00006 0.00000 0.00188 0.00188 3.13505 D84 -0.00560 0.00005 0.00000 0.00288 0.00289 -0.00271 Item Value Threshold Converged? Maximum Force 0.026071 0.000450 NO RMS Force 0.002924 0.000300 NO Maximum Displacement 0.389457 0.001800 NO RMS Displacement 0.063474 0.001200 NO Predicted change in Energy=-9.177232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.026417 -0.906774 -0.423829 2 8 0 -6.298448 -0.039695 0.440869 3 6 0 -4.950970 0.067788 0.270136 4 6 0 -4.216194 -0.626194 -0.694624 5 6 0 -2.840084 -0.442853 -0.778833 6 6 0 -2.160069 0.427151 0.079411 7 6 0 -0.708958 0.637089 0.023251 8 6 0 0.194650 -0.338971 -0.341087 9 6 0 1.612056 -0.225932 -0.256216 10 6 0 2.282549 0.942656 0.202992 11 6 0 3.651711 1.004914 0.276670 12 6 0 4.430737 -0.098794 -0.111756 13 6 0 3.801806 -1.265491 -0.580279 14 6 0 2.432750 -1.320117 -0.649580 15 1 0 1.956155 -2.224090 -1.010339 16 1 0 4.405508 -2.109574 -0.880976 17 7 0 5.825776 -0.033041 -0.037454 18 8 0 6.502074 -1.023618 -0.383726 19 8 0 6.359328 1.017346 0.374579 20 1 0 4.143736 1.901262 0.626031 21 1 0 1.706007 1.811250 0.492279 22 1 0 -0.172019 -1.237003 -0.828532 23 1 0 -0.364992 1.453499 0.640253 24 6 0 -2.922566 1.123673 1.031671 25 6 0 -4.290472 0.946304 1.135282 26 1 0 -4.866873 1.482898 1.879081 27 1 0 -2.426704 1.813068 1.706067 28 1 0 -2.296081 -0.977272 -1.548362 29 1 0 -4.701492 -1.302418 -1.384144 30 1 0 -8.064009 -0.841400 -0.105372 31 1 0 -6.945625 -0.586874 -1.465789 32 1 0 -6.683130 -1.940174 -0.330833 33 8 0 -0.716104 2.210151 -1.519831 34 1 0 -1.584112 2.017729 -1.888085 35 1 0 0.052810 -1.090916 1.868340 36 8 0 0.189644 -1.386560 2.785324 37 1 0 -0.032244 -2.331935 2.877029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424594 0.000000 3 C 2.395588 1.362498 0.000000 4 C 2.837148 2.443176 1.397236 0.000000 5 C 4.226894 3.689240 2.411831 1.390821 0.000000 6 C 5.070892 4.180284 2.820398 2.436455 1.398538 7 C 6.518718 5.645781 4.287157 3.796304 2.520180 8 C 7.243829 6.546857 5.197734 4.434301 3.067902 9 C 8.666883 7.943342 6.590646 5.858404 4.487954 10 C 9.511580 8.640319 7.286542 6.745418 5.396757 11 C 10.870495 10.006190 8.653575 8.093692 6.734502 12 C 11.489848 10.743570 9.390954 8.682586 7.309460 13 C 10.835292 10.225480 8.894488 8.044258 6.695585 14 C 9.470885 8.891703 7.569113 6.685208 5.346875 15 H 9.097578 8.661181 7.389228 6.383638 5.121554 16 H 11.504114 10.982093 9.675208 8.750365 7.435523 17 N 12.887652 12.133658 10.781606 10.080916 8.707165 18 O 13.529055 12.864736 11.523494 10.730138 9.368528 19 O 13.546877 12.702009 11.350568 10.755746 9.385719 20 H 11.565448 10.622655 9.284501 8.832926 7.499484 21 H 9.191417 8.215835 6.885081 6.513243 5.231028 22 H 6.874272 6.370091 5.074241 4.092233 2.784191 23 H 7.146870 6.121706 4.805036 4.575891 3.425790 24 C 4.804456 3.619261 2.410239 2.777697 2.395565 25 C 3.653782 2.342301 1.398758 2.413881 2.774385 26 H 3.959490 2.536957 2.144367 3.390518 3.857576 27 H 5.752510 4.474803 3.388188 3.862071 3.381537 28 H 4.862677 4.566731 3.383419 2.130483 1.083383 29 H 2.546373 2.734119 2.162486 1.080848 2.137778 30 H 1.087330 2.014526 3.264758 3.898617 5.282214 31 H 1.092952 2.086525 2.724090 2.836554 4.165107 32 H 1.092890 2.086941 2.719091 2.818628 4.148696 33 O 7.122955 6.329985 5.072256 4.580005 3.478333 34 H 6.349445 5.646413 4.449260 3.916954 2.976973 35 H 7.443346 6.594029 5.379094 5.000914 3.974461 36 O 7.912041 7.028930 5.904846 5.665651 4.772111 37 H 7.864173 7.103138 6.062048 5.759488 4.981759 6 7 8 9 10 6 C 0.000000 7 C 1.467294 0.000000 8 C 2.511665 1.379109 0.000000 9 C 3.842927 2.491990 1.424437 0.000000 10 C 4.474134 3.012440 2.509565 1.423387 0.000000 11 C 5.843758 4.383486 3.760176 2.441136 1.372555 12 C 6.614521 5.193864 4.249084 2.825243 2.407986 13 C 6.232510 4.932651 3.731920 2.445548 2.792412 14 C 4.967732 3.762138 2.463109 1.423205 2.422721 15 H 5.015968 4.044438 2.665422 2.163271 3.406903 16 H 7.103810 5.875334 4.599766 3.426632 3.872731 17 N 7.999947 6.569285 5.647599 4.223802 3.682968 18 O 8.794996 7.410976 6.344617 4.956293 4.692000 19 O 8.544916 7.087221 6.352561 4.947751 4.081072 20 H 6.496904 5.050754 4.642117 3.422385 2.135862 21 H 4.127074 2.725931 2.757200 2.172368 1.081917 22 H 2.747019 2.127453 1.085592 2.129021 3.440909 23 H 2.142484 1.079597 2.118768 2.744606 2.731598 24 C 1.404758 2.480673 3.706862 4.903354 5.273775 25 C 2.433721 3.762907 4.893660 6.176587 6.638809 26 H 3.417631 4.631172 5.819568 7.032504 7.363109 27 H 2.153572 2.676836 3.961516 4.931497 5.019355 28 H 2.154193 2.755919 2.840542 4.184219 5.264714 29 H 3.404737 4.656476 5.097882 6.503224 7.505744 30 H 6.041513 7.503283 8.277285 9.696793 10.503771 31 H 5.130052 6.527736 7.232560 8.650274 9.501762 32 H 5.121582 6.516010 7.061714 8.470791 9.432872 33 O 2.796730 2.203560 2.952445 3.598826 3.683284 34 H 2.594746 2.515008 3.333351 4.232316 4.525423 35 H 3.225155 2.640197 2.338184 2.773658 3.446816 36 O 4.016549 3.540012 3.297259 3.552644 4.058810 37 H 4.468430 4.173379 3.792052 4.117790 4.819926 11 12 13 14 15 11 C 0.000000 12 C 1.405677 0.000000 13 C 2.431384 1.405792 0.000000 14 C 2.783805 2.402673 1.371897 0.000000 15 H 3.867528 3.383473 2.123744 1.083724 0.000000 16 H 3.407108 2.153037 1.080440 2.137420 2.455439 17 N 2.429524 1.398563 2.431059 3.680202 4.552051 18 O 3.560286 2.284667 2.718195 4.088764 4.743328 19 O 2.709415 2.280735 3.558654 4.683017 5.640287 20 H 1.080547 2.151029 3.405940 3.864187 4.947904 21 H 2.117175 3.381905 3.874157 3.411371 4.313283 22 H 4.568213 4.795274 3.981673 2.612231 2.352981 23 H 4.057994 5.096484 5.122968 4.145355 4.651542 24 C 6.618553 7.541414 7.315987 6.121938 6.259333 25 C 7.988674 8.871686 8.562718 7.316017 7.326352 26 H 8.681156 9.639022 9.420620 8.217999 8.285181 27 H 6.296302 7.347394 7.314318 6.243414 6.548814 28 H 6.529627 6.934381 6.180977 4.825681 4.463803 29 H 8.823723 9.298672 8.541290 7.171981 6.731529 30 H 11.866462 12.516796 11.882885 10.521753 10.155515 31 H 10.856955 11.467050 10.805180 9.442338 9.062538 32 H 10.763435 11.267507 10.509581 9.142501 8.670616 33 O 4.874200 5.814110 5.777054 4.809928 5.202216 34 H 5.755502 6.619171 6.441894 5.367522 5.594369 35 H 4.458475 4.906255 4.481203 3.472256 3.632299 36 O 4.898816 5.295119 4.938588 4.102987 4.269553 37 H 5.609630 5.817040 5.271642 4.420061 4.367722 16 17 18 19 20 16 H 0.000000 17 N 2.653427 0.000000 18 O 2.412912 1.248409 0.000000 19 O 3.895055 1.248104 2.181957 0.000000 20 H 4.292598 2.647830 3.890539 2.398621 0.000000 21 H 4.954392 4.544725 5.639691 4.722026 2.443054 22 H 4.660245 6.168377 6.692301 7.013420 5.530841 23 H 6.145510 6.402710 7.371651 6.743685 4.530929 24 C 8.234852 8.889011 9.769240 9.305731 7.120520 25 C 9.435240 10.230977 11.075514 10.677169 8.503360 26 H 10.319924 10.968315 11.859843 11.336131 9.106933 27 H 8.292107 8.634316 9.598807 8.921905 6.659199 28 H 6.829261 8.314985 8.875024 9.088031 7.381408 29 H 9.156535 10.688698 11.251598 11.437489 9.619897 30 H 12.557814 13.913454 14.569882 14.550531 12.533403 31 H 11.467731 12.862953 13.498230 13.527093 11.555971 32 H 11.103569 12.656854 13.217128 13.392171 11.527933 33 O 6.730459 7.072874 7.990625 7.421140 5.321483 34 H 7.343327 7.908030 8.769224 8.319775 6.256404 35 H 5.248084 6.170761 6.831496 6.815296 5.218442 36 O 5.633651 6.447176 7.072580 7.046663 5.577380 37 H 5.819423 6.935093 7.418997 7.637547 6.358125 21 22 23 24 25 21 H 0.000000 22 H 3.816199 0.000000 23 H 2.106874 3.071379 0.000000 24 C 4.710350 4.074145 2.608291 0.000000 25 C 6.092565 5.058167 3.988947 1.383243 0.000000 26 H 6.725607 6.063884 4.669314 2.151157 1.083240 27 H 4.307272 4.561879 2.348597 1.084414 2.133239 28 H 5.287417 2.257710 3.798393 3.385710 3.857419 29 H 7.366949 4.563892 5.522544 3.858323 3.401940 30 H 10.141349 7.934921 8.068295 5.620393 4.355995 31 H 9.188894 6.834509 7.204392 5.034708 4.020702 32 H 9.226501 6.567855 7.237327 5.038394 4.025675 33 O 3.174008 3.557639 2.315548 3.543878 4.628503 34 H 4.066159 3.702694 2.863058 3.334032 4.196794 35 H 3.612364 2.710167 2.856012 3.802273 4.853013 36 O 4.217038 3.634986 3.602067 4.366053 5.313786 37 H 5.086702 3.866471 4.409467 4.868320 5.649163 26 27 28 29 30 26 H 0.000000 27 H 2.468476 0.000000 28 H 4.940524 4.288866 0.000000 29 H 4.293480 4.942704 2.432836 0.000000 30 H 4.422906 6.488970 5.947241 3.626888 0.000000 31 H 4.448968 6.020053 4.666636 2.356862 1.779410 32 H 4.460934 6.029341 4.653575 2.333042 1.779035 33 O 5.413906 3.672907 3.557641 5.314119 8.081112 34 H 5.025346 3.697266 3.097151 4.582072 7.303544 35 H 5.552289 3.821969 4.147777 5.764267 8.357066 36 O 5.884168 4.271732 5.012702 6.427656 8.762198 37 H 6.238790 4.928047 5.152102 6.404638 8.696302 31 32 33 34 35 31 H 0.000000 32 H 1.785623 0.000000 33 O 6.828850 7.365074 0.000000 34 H 5.975626 6.640031 0.962328 0.000000 35 H 7.768433 7.136559 4.792491 5.143337 0.000000 36 O 8.344071 7.566501 5.682523 6.047822 0.973134 37 H 8.348661 7.394467 6.358505 6.635826 1.601504 36 37 36 O 0.000000 37 H 0.975386 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.008911 -0.709102 -0.847200 2 8 0 -6.295176 -0.178108 0.265497 3 6 0 -4.946378 -0.018843 0.156962 4 6 0 -4.197191 -0.352079 -0.974382 5 6 0 -2.821129 -0.150003 -0.975752 6 6 0 -2.155285 0.385854 0.131234 7 6 0 -0.704680 0.603755 0.166089 8 6 0 0.207845 -0.194945 -0.490658 9 6 0 1.623612 -0.115338 -0.355423 10 6 0 2.283030 0.834750 0.474355 11 6 0 3.650934 0.870143 0.581558 12 6 0 4.439793 -0.041048 -0.141879 13 6 0 3.822032 -0.986221 -0.979297 14 6 0 2.454145 -1.015870 -1.079833 15 1 0 1.986178 -1.748946 -1.726414 16 1 0 4.433295 -1.681856 -1.535894 17 7 0 5.833549 -0.002544 -0.032605 18 8 0 6.518646 -0.821134 -0.679966 19 8 0 6.357159 0.851627 0.711698 20 1 0 4.134498 1.599829 1.215046 21 1 0 1.698935 1.557319 1.028675 22 1 0 -0.148783 -0.880216 -1.253371 23 1 0 -0.371832 1.168964 1.023575 24 6 0 -2.932060 0.725618 1.251290 25 6 0 -4.300170 0.522731 1.273044 26 1 0 -4.887689 0.781106 2.145668 27 1 0 -2.447359 1.152084 2.122579 28 1 0 -2.265722 -0.397801 -1.872322 29 1 0 -4.671222 -0.761087 -1.855426 30 1 0 -8.050390 -0.754175 -0.538048 31 1 0 -6.917777 -0.060996 -1.722527 32 1 0 -6.661615 -1.714367 -1.098671 33 8 0 -0.701925 2.600263 -0.766449 34 1 0 -1.564700 2.540443 -1.188486 35 1 0 0.044436 -1.638625 1.341333 36 8 0 0.172222 -2.222130 2.109566 37 1 0 -0.046032 -3.144426 1.879103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9077308 0.0960470 0.0947188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1529.2770901793 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.04D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 9.69D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998840 -0.048144 -0.000167 -0.000482 Ang= -5.52 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= 27090075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1931 1567. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2488. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2117 1962. Error on total polarization charges = 0.02471 SCF Done: E(RB3LYP) = -1012.42046846 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001268802 -0.001441145 -0.001263592 2 8 0.001027056 0.001107004 0.001028531 3 6 0.000181191 -0.000075768 -0.000059893 4 6 -0.000235264 -0.000052147 -0.000151470 5 6 -0.000051056 -0.000550160 0.000135553 6 6 0.000041584 -0.000556099 -0.000515574 7 6 -0.001770188 0.003992477 0.000800405 8 6 0.000168072 -0.002854126 -0.002864618 9 6 0.001521757 0.000906144 0.000305596 10 6 0.000001883 -0.000173008 0.000233265 11 6 -0.000668087 0.000528143 0.000274739 12 6 -0.013084390 -0.001318705 -0.000946551 13 6 0.000212265 -0.000231729 0.000074600 14 6 -0.000761888 0.000297395 0.000051090 15 1 -0.000020363 -0.000051277 -0.000122701 16 1 -0.000056420 0.000022880 -0.000040515 17 7 0.011199943 0.000888266 0.000566600 18 8 0.000834472 0.001011400 0.000414443 19 8 0.002095944 -0.000785266 -0.000115760 20 1 -0.000111421 -0.000062574 -0.000073275 21 1 0.000347808 -0.000183212 -0.000169906 22 1 -0.000824224 -0.000368812 0.001315258 23 1 0.000506940 -0.000197272 0.000409511 24 6 -0.000080145 0.000206892 0.000034174 25 6 0.000300475 -0.000047275 -0.000015030 26 1 0.000023298 0.000023296 -0.000026838 27 1 -0.000048314 -0.000030302 -0.000124164 28 1 0.000081018 -0.000238487 0.000319025 29 1 -0.000019189 0.000052478 -0.000008119 30 1 -0.000015900 0.000038401 -0.000003546 31 1 0.000178412 0.000112622 0.000062863 32 1 0.000081985 0.000070603 0.000151181 33 8 0.002395459 0.000856018 0.000945977 34 1 -0.002262998 -0.000497179 -0.000661810 35 1 -0.001169393 -0.008876981 0.000779546 36 8 0.000290497 -0.003999251 0.008470320 37 1 0.000957985 0.012476755 -0.009209315 ------------------------------------------------------------------- Cartesian Forces: Max 0.013084390 RMS 0.002658923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015149563 RMS 0.001913965 Search for a saddle point. Step number 24 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06123 -0.00501 0.00010 0.00140 0.00182 Eigenvalues --- 0.00507 0.00534 0.00885 0.01163 0.01272 Eigenvalues --- 0.01421 0.01527 0.01626 0.01673 0.01723 Eigenvalues --- 0.01732 0.01893 0.02044 0.02100 0.02189 Eigenvalues --- 0.02240 0.02331 0.02472 0.02597 0.02644 Eigenvalues --- 0.02667 0.02690 0.02715 0.02866 0.03343 Eigenvalues --- 0.04335 0.05675 0.05845 0.06230 0.07170 Eigenvalues --- 0.07375 0.07643 0.07905 0.08411 0.08495 Eigenvalues --- 0.10171 0.10394 0.10630 0.10824 0.11128 Eigenvalues --- 0.11311 0.11496 0.11731 0.11938 0.12266 Eigenvalues --- 0.12650 0.13071 0.14516 0.15070 0.15462 Eigenvalues --- 0.15706 0.16744 0.16972 0.17044 0.17958 Eigenvalues --- 0.18845 0.19028 0.19285 0.19827 0.20724 Eigenvalues --- 0.23063 0.23498 0.23875 0.24930 0.27051 Eigenvalues --- 0.27599 0.28355 0.29201 0.30000 0.32279 Eigenvalues --- 0.32897 0.33041 0.33483 0.33631 0.33838 Eigenvalues --- 0.33901 0.34361 0.34636 0.34757 0.34810 Eigenvalues --- 0.35071 0.35304 0.35698 0.36066 0.36097 Eigenvalues --- 0.37720 0.38533 0.39068 0.39729 0.40879 Eigenvalues --- 0.41621 0.42306 0.42991 0.43482 0.43606 Eigenvalues --- 0.43754 0.45856 0.48071 0.48714 0.53749 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D24 1 0.84719 -0.19354 -0.18566 0.13622 0.12720 R14 D37 D36 D35 D25 1 -0.12086 0.11543 0.10821 0.10723 0.10110 RFO step: Lambda0=6.157554424D-06 Lambda=-5.79510421D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06566184 RMS(Int)= 0.01866009 Iteration 2 RMS(Cart)= 0.01968891 RMS(Int)= 0.00094723 Iteration 3 RMS(Cart)= 0.00095377 RMS(Int)= 0.00004909 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00004908 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69209 0.00191 0.00000 0.02604 0.02604 2.71813 R2 2.05476 0.00002 0.00000 -0.00041 -0.00041 2.05435 R3 2.06538 -0.00002 0.00000 -0.00112 -0.00112 2.06426 R4 2.06526 -0.00003 0.00000 -0.00111 -0.00111 2.06415 R5 2.57475 0.00000 0.00000 0.00877 0.00877 2.58352 R6 2.64039 -0.00021 0.00000 -0.00172 -0.00172 2.63868 R7 2.64327 0.00021 0.00000 0.00068 0.00068 2.64395 R8 2.62827 -0.00009 0.00000 0.00135 0.00136 2.62963 R9 2.04251 -0.00002 0.00000 -0.00017 -0.00017 2.04233 R10 2.64285 0.00029 0.00000 0.00018 0.00018 2.64303 R11 2.04730 -0.00007 0.00000 -0.00019 -0.00019 2.04710 R12 2.77278 -0.00001 0.00000 0.00485 0.00485 2.77763 R13 2.65461 -0.00016 0.00000 -0.00098 -0.00098 2.65363 R14 2.60614 0.00285 0.00000 0.01920 0.01920 2.62534 R15 2.04014 0.00025 0.00000 -0.00003 -0.00003 2.04011 R16 4.16413 0.00006 0.00000 -0.04579 -0.04579 4.11833 R17 2.69180 0.00160 0.00000 0.00031 0.00031 2.69210 R18 2.05147 -0.00001 0.00000 -0.00073 -0.00073 2.05074 R19 4.41853 0.00016 0.00000 0.07227 0.07227 4.49079 R20 2.68981 0.00001 0.00000 0.00219 0.00218 2.69200 R21 2.68947 -0.00039 0.00000 0.00063 0.00063 2.69010 R22 2.59375 0.00003 0.00000 0.00152 0.00152 2.59527 R23 2.04453 -0.00038 0.00000 -0.00059 -0.00059 2.04393 R24 2.65635 0.00077 0.00000 -0.00371 -0.00371 2.65264 R25 2.04194 -0.00013 0.00000 0.00015 0.00015 2.04208 R26 2.65656 0.00027 0.00000 -0.00557 -0.00557 2.65100 R27 2.64290 0.01419 0.00000 0.08620 0.08620 2.72910 R28 2.59251 0.00040 0.00000 0.00329 0.00329 2.59580 R29 2.04174 -0.00004 0.00000 0.00016 0.00016 2.04190 R30 2.04794 0.00009 0.00000 0.00045 0.00045 2.04839 R31 2.35915 -0.00047 0.00000 -0.00806 -0.00806 2.35109 R32 2.35857 0.00020 0.00000 -0.00291 -0.00291 2.35566 R33 2.61395 -0.00015 0.00000 -0.00058 -0.00058 2.61337 R34 2.04925 -0.00012 0.00000 -0.00060 -0.00060 2.04864 R35 2.04703 -0.00002 0.00000 0.00001 0.00001 2.04703 R36 1.81854 0.00239 0.00000 0.02104 0.02104 1.83957 R37 1.83896 -0.00310 0.00000 -0.02380 -0.02380 1.81516 R38 1.84321 -0.01317 0.00000 -0.04207 -0.04207 1.80115 A1 1.84758 0.00009 0.00000 -0.00232 -0.00233 1.84524 A2 1.94200 -0.00027 0.00000 -0.00630 -0.00632 1.93568 A3 1.94267 -0.00023 0.00000 -0.00691 -0.00693 1.93574 A4 1.90939 0.00014 0.00000 0.00494 0.00493 1.91431 A5 1.90887 0.00010 0.00000 0.00530 0.00529 1.91416 A6 1.91205 0.00017 0.00000 0.00543 0.00541 1.91745 A7 2.06840 -0.00017 0.00000 -0.00247 -0.00247 2.06593 A8 2.17417 -0.00027 0.00000 -0.00071 -0.00071 2.17346 A9 2.02533 0.00015 0.00000 -0.00001 -0.00001 2.02532 A10 2.08368 0.00012 0.00000 0.00073 0.00072 2.08441 A11 2.09053 -0.00022 0.00000 -0.00158 -0.00159 2.08894 A12 2.11194 0.00009 0.00000 0.00107 0.00107 2.11300 A13 2.08070 0.00013 0.00000 0.00053 0.00053 2.08124 A14 2.12461 0.00010 0.00000 0.00073 0.00071 2.12533 A15 2.06554 0.00002 0.00000 0.00019 0.00018 2.06571 A16 2.09278 -0.00011 0.00000 -0.00074 -0.00075 2.09204 A17 2.14884 -0.00059 0.00000 -0.00251 -0.00253 2.14631 A18 2.04938 0.00009 0.00000 0.00053 0.00049 2.04987 A19 2.08497 0.00050 0.00000 0.00200 0.00197 2.08694 A20 2.16136 -0.00254 0.00000 -0.03195 -0.03193 2.12943 A21 1.98386 0.00152 0.00000 0.02219 0.02222 2.00608 A22 1.69686 0.00088 0.00000 0.00006 0.00001 1.69687 A23 2.06853 0.00080 0.00000 0.01046 0.01048 2.07901 A24 1.89903 0.00067 0.00000 0.00731 0.00716 1.90619 A25 1.43175 -0.00044 0.00000 -0.00086 -0.00088 1.43087 A26 2.18961 0.00019 0.00000 0.00420 0.00405 2.19366 A27 2.07463 -0.00066 0.00000 -0.01730 -0.01751 2.05712 A28 1.50898 0.00014 0.00000 0.00786 0.00781 1.51679 A29 2.01362 0.00051 0.00000 0.01649 0.01632 2.02993 A30 1.60038 0.00012 0.00000 -0.01642 -0.01634 1.58405 A31 1.70900 -0.00066 0.00000 -0.02377 -0.02369 1.68531 A32 2.15688 0.00094 0.00000 0.00137 0.00137 2.15825 A33 2.09016 -0.00085 0.00000 -0.00166 -0.00166 2.08850 A34 2.03614 -0.00009 0.00000 0.00029 0.00028 2.03642 A35 2.12286 0.00019 0.00000 0.00035 0.00034 2.12320 A36 2.08789 0.00008 0.00000 0.00159 0.00160 2.08949 A37 2.07237 -0.00027 0.00000 -0.00190 -0.00190 2.07046 A38 2.09715 0.00006 0.00000 -0.00546 -0.00545 2.09170 A39 2.10506 -0.00010 0.00000 0.00218 0.00217 2.10723 A40 2.08096 0.00003 0.00000 0.00327 0.00327 2.08423 A41 2.08954 -0.00046 0.00000 0.00989 0.00990 2.09944 A42 2.09579 0.00072 0.00000 -0.00426 -0.00427 2.09153 A43 2.09784 -0.00025 0.00000 -0.00564 -0.00565 2.09220 A44 2.09017 0.00012 0.00000 -0.00534 -0.00534 2.08484 A45 2.08420 -0.00002 0.00000 0.00378 0.00378 2.08797 A46 2.10881 -0.00011 0.00000 0.00156 0.00155 2.11037 A47 2.13044 0.00017 0.00000 0.00022 0.00022 2.13066 A48 2.07112 -0.00007 0.00000 0.00052 0.00052 2.07164 A49 2.08162 -0.00011 0.00000 -0.00073 -0.00073 2.08089 A50 2.08096 0.00029 0.00000 -0.00356 -0.00356 2.07740 A51 2.07547 0.00249 0.00000 0.00049 0.00049 2.07596 A52 2.12676 -0.00277 0.00000 0.00306 0.00306 2.12982 A53 2.12231 -0.00021 0.00000 -0.00111 -0.00112 2.12119 A54 2.08127 0.00009 0.00000 -0.00020 -0.00020 2.08107 A55 2.07959 0.00012 0.00000 0.00133 0.00133 2.08093 A56 2.09575 0.00012 0.00000 0.00086 0.00085 2.09660 A57 2.07665 -0.00004 0.00000 -0.00051 -0.00050 2.07614 A58 2.11078 -0.00008 0.00000 -0.00035 -0.00034 2.11044 A59 1.69930 -0.00035 0.00000 -0.03255 -0.03255 1.66676 A60 1.92950 -0.01515 0.00000 -0.12332 -0.12332 1.80618 A61 3.34401 -0.00140 0.00000 -0.02305 -0.02305 3.32097 A62 3.14191 0.00005 0.00000 0.02994 0.02994 3.17186 D1 3.13440 0.00009 0.00000 0.01397 0.01397 -3.13481 D2 -1.07606 0.00016 0.00000 0.01512 0.01511 -1.06095 D3 1.06195 0.00003 0.00000 0.01272 0.01273 1.07468 D4 -0.01030 0.00017 0.00000 0.00490 0.00490 -0.00540 D5 3.12736 0.00021 0.00000 0.00864 0.00863 3.13599 D6 -3.13895 0.00004 0.00000 -0.00030 -0.00030 -3.13925 D7 0.00882 -0.00002 0.00000 -0.00410 -0.00410 0.00472 D8 0.00671 0.00000 0.00000 -0.00415 -0.00415 0.00256 D9 -3.12871 -0.00005 0.00000 -0.00796 -0.00796 -3.13666 D10 -3.13686 -0.00005 0.00000 0.00083 0.00083 -3.13604 D11 0.00097 -0.00002 0.00000 0.00099 0.00099 0.00197 D12 0.00101 -0.00001 0.00000 0.00436 0.00436 0.00537 D13 3.13885 0.00001 0.00000 0.00452 0.00452 -3.13982 D14 -0.00296 -0.00004 0.00000 -0.00519 -0.00519 -0.00815 D15 -3.12038 -0.00023 0.00000 -0.01370 -0.01369 -3.13407 D16 3.13256 0.00002 0.00000 -0.00145 -0.00145 3.13111 D17 0.01515 -0.00017 0.00000 -0.00996 -0.00995 0.00519 D18 3.13449 -0.00016 0.00000 -0.00011 -0.00009 3.13440 D19 -0.00824 0.00008 0.00000 0.01381 0.01381 0.00557 D20 -0.03165 0.00004 0.00000 0.00854 0.00855 -0.02310 D21 3.10881 0.00027 0.00000 0.02246 0.02246 3.13126 D22 -0.56365 0.00042 0.00000 0.06938 0.06931 -0.49435 D23 2.97709 0.00077 0.00000 0.06374 0.06373 3.04082 D24 1.50344 0.00074 0.00000 0.06277 0.06284 1.56628 D25 2.57910 0.00018 0.00000 0.05519 0.05512 2.63422 D26 -0.16334 0.00053 0.00000 0.04955 0.04955 -0.11379 D27 -1.63700 0.00051 0.00000 0.04859 0.04866 -1.58834 D28 0.01615 -0.00009 0.00000 -0.01360 -0.01360 0.00255 D29 -3.13167 -0.00005 0.00000 -0.00951 -0.00952 -3.14118 D30 -3.12654 0.00014 0.00000 -0.00021 -0.00019 -3.12673 D31 0.00883 0.00017 0.00000 0.00387 0.00389 0.01272 D32 -3.00353 0.00024 0.00000 -0.02257 -0.02268 -3.02621 D33 0.25418 -0.00021 0.00000 -0.06039 -0.06026 0.19392 D34 -1.44043 0.00047 0.00000 -0.03745 -0.03748 -1.47791 D35 -0.27904 -0.00003 0.00000 -0.01486 -0.01497 -0.29400 D36 2.97868 -0.00048 0.00000 -0.05268 -0.05255 2.92613 D37 1.28407 0.00021 0.00000 -0.02973 -0.02977 1.25430 D38 1.31017 0.00009 0.00000 -0.00820 -0.00829 1.30188 D39 -1.71530 -0.00035 0.00000 -0.04602 -0.04587 -1.76117 D40 2.87328 0.00033 0.00000 -0.02307 -0.02309 2.85019 D41 -0.35622 0.00130 0.00000 -0.26864 -0.26860 -0.62482 D42 1.90401 -0.00083 0.00000 -0.30197 -0.30201 1.60200 D43 -2.32856 -0.00011 0.00000 -0.29104 -0.29103 -2.61959 D44 -0.02046 0.00012 0.00000 0.00898 0.00882 -0.01164 D45 3.12622 0.00007 0.00000 0.00959 0.00943 3.13565 D46 3.00860 0.00048 0.00000 0.04366 0.04390 3.05250 D47 -0.12791 0.00043 0.00000 0.04427 0.04451 -0.08339 D48 -1.53643 -0.00013 0.00000 0.01106 0.01097 -1.52546 D49 1.61025 -0.00018 0.00000 0.01167 0.01159 1.62183 D50 2.17704 -0.00037 0.00000 0.29324 0.29329 2.47032 D51 -1.91499 -0.00020 0.00000 0.29819 0.29814 -1.61685 D52 0.09979 0.00039 0.00000 0.31270 0.31269 0.41249 D53 3.13412 -0.00005 0.00000 -0.00354 -0.00354 3.13057 D54 -0.01979 -0.00009 0.00000 -0.00014 -0.00014 -0.01993 D55 -0.01241 -0.00001 0.00000 -0.00414 -0.00414 -0.01656 D56 3.11686 -0.00005 0.00000 -0.00074 -0.00074 3.11613 D57 -3.13505 0.00005 0.00000 0.00272 0.00272 -3.13233 D58 0.00175 0.00009 0.00000 0.00599 0.00599 0.00774 D59 0.01128 -0.00000 0.00000 0.00329 0.00329 0.01457 D60 -3.13510 0.00004 0.00000 0.00656 0.00656 -3.12854 D61 0.00527 0.00002 0.00000 0.00251 0.00251 0.00778 D62 3.13953 -0.00003 0.00000 0.00169 0.00169 3.14122 D63 -3.12411 0.00006 0.00000 -0.00089 -0.00089 -3.12500 D64 0.01015 0.00000 0.00000 -0.00170 -0.00170 0.00845 D65 0.00361 -0.00002 0.00000 0.00020 0.00020 0.00382 D66 3.14032 -0.00004 0.00000 -0.00205 -0.00205 3.13827 D67 -3.13075 0.00003 0.00000 0.00100 0.00101 -3.12974 D68 0.00596 0.00002 0.00000 -0.00124 -0.00125 0.00471 D69 -0.00476 0.00001 0.00000 -0.00104 -0.00105 -0.00580 D70 3.13767 -0.00003 0.00000 -0.00551 -0.00551 3.13215 D71 -3.14146 0.00002 0.00000 0.00120 0.00121 -3.14025 D72 0.00096 -0.00002 0.00000 -0.00326 -0.00326 -0.00230 D73 3.13889 0.00001 0.00000 0.00432 0.00432 -3.13998 D74 -0.00247 0.00011 0.00000 0.00648 0.00648 0.00401 D75 -0.00761 -0.00001 0.00000 0.00211 0.00212 -0.00550 D76 3.13422 0.00009 0.00000 0.00427 0.00428 3.13849 D77 -0.00297 0.00000 0.00000 -0.00080 -0.00080 -0.00377 D78 -3.13974 -0.00004 0.00000 -0.00410 -0.00410 3.13935 D79 3.13778 0.00004 0.00000 0.00372 0.00372 3.14151 D80 0.00101 -0.00000 0.00000 0.00043 0.00043 0.00144 D81 -0.01277 0.00006 0.00000 0.00475 0.00475 -0.00801 D82 3.13266 0.00003 0.00000 0.00459 0.00459 3.13724 D83 3.13505 0.00002 0.00000 0.00067 0.00068 3.13573 D84 -0.00271 -0.00000 0.00000 0.00051 0.00051 -0.00220 Item Value Threshold Converged? Maximum Force 0.015150 0.000450 NO RMS Force 0.001914 0.000300 NO Maximum Displacement 0.510390 0.001800 NO RMS Displacement 0.079702 0.001200 NO Predicted change in Energy=-4.179265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.018061 -0.964994 -0.471416 2 8 0 -6.321035 -0.047004 0.389030 3 6 0 -4.966652 0.074695 0.247938 4 6 0 -4.199851 -0.638443 -0.675741 5 6 0 -2.824069 -0.437059 -0.730947 6 6 0 -2.178686 0.473673 0.111799 7 6 0 -0.726783 0.700800 0.082146 8 6 0 0.165530 -0.289148 -0.310090 9 6 0 1.585867 -0.201742 -0.243079 10 6 0 2.284765 0.944435 0.233518 11 6 0 3.656425 0.979316 0.292201 12 6 0 4.402301 -0.131151 -0.133180 13 6 0 3.752866 -1.274438 -0.622168 14 6 0 2.380499 -1.301070 -0.674929 15 1 0 1.882544 -2.185535 -1.055377 16 1 0 4.337720 -2.119846 -0.954981 17 7 0 5.844805 -0.092684 -0.075240 18 8 0 6.490996 -1.084670 -0.457719 19 8 0 6.403971 0.933235 0.359205 20 1 0 4.171506 1.856838 0.656065 21 1 0 1.730096 1.816771 0.551694 22 1 0 -0.240018 -1.183427 -0.772118 23 1 0 -0.378031 1.500432 0.718112 24 6 0 -2.972130 1.180585 1.029738 25 6 0 -4.339247 0.985855 1.104491 26 1 0 -4.941247 1.533738 1.819219 27 1 0 -2.501823 1.894185 1.696708 28 1 0 -2.251055 -0.996446 -1.460493 29 1 0 -4.657603 -1.345432 -1.352986 30 1 0 -8.066100 -0.893076 -0.191666 31 1 0 -6.897140 -0.684525 -1.520206 32 1 0 -6.665744 -1.987422 -0.317683 33 8 0 -0.729014 2.294426 -1.404402 34 1 0 -1.459936 1.928087 -1.932768 35 1 0 0.076727 -1.076830 1.930238 36 8 0 0.209491 -1.352027 2.840883 37 1 0 0.237843 -2.303021 2.783825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438373 0.000000 3 C 2.409710 1.367140 0.000000 4 C 2.844414 2.446009 1.396328 0.000000 5 C 4.235049 3.692596 2.410553 1.391538 0.000000 6 C 5.082269 4.184139 2.819658 2.437649 1.398633 7 C 6.531576 5.652349 4.289054 3.798706 2.520804 8 C 7.217117 6.528624 5.175236 4.394572 3.022698 9 C 8.640733 7.933638 6.576702 5.818285 4.443076 10 C 9.522889 8.664117 7.303403 6.736653 5.379489 11 C 10.876953 10.030574 8.670510 8.079302 6.711911 12 C 11.455757 10.736374 9.378960 8.634161 7.257502 13 C 10.776426 10.198657 8.866072 7.978287 6.630921 14 C 9.406769 8.855585 7.531602 6.613628 5.276095 15 H 9.002860 8.599903 7.329307 6.287539 5.031364 16 H 11.424592 10.941303 9.635059 8.669640 7.360244 17 N 12.898496 12.174781 10.817581 10.077379 8.700455 18 O 13.509594 12.881843 11.537754 10.702376 9.341546 19 O 13.581021 12.762740 11.403531 10.769509 9.392703 20 H 11.594842 10.667209 9.319255 8.836275 7.491584 21 H 9.236624 8.265642 6.926293 6.534443 5.240739 22 H 6.788226 6.294322 4.996444 3.998322 2.689997 23 H 7.182151 6.149971 4.827963 4.596076 3.440457 24 C 4.819391 3.623900 2.410876 2.779356 2.395559 25 C 3.669515 2.346523 1.399119 2.413919 2.772955 26 H 3.975403 2.539292 2.144383 3.390113 3.856141 27 H 5.768195 4.479355 3.388932 3.863421 3.381132 28 H 4.868635 4.570221 3.382387 2.131152 1.083280 29 H 2.548267 2.736338 2.162228 1.080755 2.138673 30 H 1.087114 2.024424 3.276646 3.904747 5.289391 31 H 1.092358 2.093684 2.725717 2.826767 4.156209 32 H 1.092300 2.093679 2.731148 2.833475 4.163277 33 O 7.144676 6.322136 5.061127 4.602106 3.507679 34 H 6.434145 5.737771 4.526322 3.959081 2.983145 35 H 7.491092 6.660872 5.439835 5.027169 3.988211 36 O 7.959813 7.096650 5.962496 5.684905 4.774686 37 H 8.064431 7.337816 6.258676 5.867926 5.021030 6 7 8 9 10 6 C 0.000000 7 C 1.469860 0.000000 8 C 2.501047 1.389269 0.000000 9 C 3.841091 2.503737 1.424600 0.000000 10 C 4.489858 3.025176 2.511651 1.424543 0.000000 11 C 5.859755 4.397067 3.762725 2.443078 1.373358 12 C 6.613261 5.200578 4.243405 2.819461 2.403188 13 C 6.227191 4.946198 3.733251 2.447503 2.794802 14 C 4.955282 3.773042 2.462352 1.423537 2.424198 15 H 4.992722 4.053821 2.664558 2.164089 3.408774 16 H 7.094217 5.889046 4.601577 3.429085 3.875174 17 N 8.045629 6.621189 5.687522 4.263639 3.720864 18 O 8.827013 7.454910 6.377002 4.988579 4.720959 19 O 8.598512 7.139918 6.392207 4.986486 4.121138 20 H 6.521833 5.065475 4.646133 3.425162 2.137947 21 H 4.156441 2.739000 2.761419 2.174134 1.081602 22 H 2.699208 2.125327 1.085206 2.139496 3.451612 23 H 2.159677 1.079580 2.134305 2.770953 2.763050 24 C 1.404240 2.483890 3.714857 4.930134 5.322093 25 C 2.432240 3.765149 4.890776 6.191389 6.681156 26 H 3.416250 4.633888 5.825465 7.061740 7.421386 27 H 2.152721 2.679879 3.988604 4.986471 5.094544 28 H 2.153739 2.753867 2.768317 4.103123 5.216354 29 H 3.405844 4.658113 5.046383 6.443667 7.480438 30 H 6.051590 7.515383 8.254604 9.676830 10.521294 31 H 5.125298 6.523800 7.176491 8.592179 9.488753 32 H 5.135673 6.531284 7.039212 8.442944 9.434576 33 O 2.777689 2.179329 2.944925 3.596971 3.686206 34 H 2.610015 2.470552 3.192391 4.082664 4.436570 35 H 3.285980 2.687199 2.376425 2.786860 3.440902 36 O 4.060107 3.563894 3.325700 3.567687 4.047080 37 H 4.548556 4.153615 3.692320 3.923607 4.608680 11 12 13 14 15 11 C 0.000000 12 C 1.403716 0.000000 13 C 2.434087 1.402847 0.000000 14 C 2.786304 2.397892 1.373639 0.000000 15 H 3.870259 3.379366 2.125058 1.083964 0.000000 16 H 3.409463 2.152774 1.080525 2.139986 2.458106 17 N 2.464387 1.444179 2.464118 3.717693 4.586960 18 O 3.585695 2.318872 2.749620 4.121916 4.775660 19 O 2.748749 2.319923 3.586819 4.716978 5.671954 20 H 1.080625 2.151343 3.407936 3.866734 4.950672 21 H 2.116461 3.377001 3.876225 3.412999 4.315596 22 H 4.581757 4.802775 3.996735 2.624956 2.364259 23 H 4.090207 5.122337 5.153694 4.171147 4.673522 24 C 6.672496 7.579925 7.347210 6.141265 6.264688 25 C 8.036829 8.899112 8.577445 7.317879 7.309817 26 H 8.749807 9.689458 9.456945 8.238014 8.286157 27 H 6.382291 7.424110 7.385018 6.298523 6.590960 28 H 6.471004 6.839418 6.068536 4.707568 4.320265 29 H 8.788296 9.221945 8.442460 7.070828 6.600595 30 H 11.880975 12.491796 11.832951 10.465726 10.069357 31 H 10.836555 11.397694 10.704069 9.336445 8.919189 32 H 10.757354 11.224144 10.447416 9.079274 8.582346 33 O 4.882627 5.816341 5.782381 4.809240 5.197316 34 H 5.659312 6.468756 6.256768 5.172868 5.372511 35 H 4.441299 4.884936 4.479713 3.484902 3.661161 36 O 4.879784 5.283488 4.955225 4.132410 4.321422 37 H 5.354310 5.528893 5.001416 4.190210 4.178315 16 17 18 19 20 16 H 0.000000 17 N 2.674814 0.000000 18 O 2.440380 1.244141 0.000000 19 O 3.913793 1.246563 2.178733 0.000000 20 H 4.293846 2.671212 3.908071 2.434147 0.000000 21 H 4.956483 4.579289 5.665989 4.760545 2.443968 22 H 4.676110 6.220966 6.739076 7.064187 5.544768 23 H 6.176080 6.472335 7.432958 6.815136 4.563898 24 C 8.262316 8.976665 9.843508 9.403300 7.185296 25 C 9.443334 10.308730 11.136504 10.769166 8.566948 26 H 10.351043 11.071275 11.947245 11.454528 9.192365 27 H 8.362013 8.760916 9.715242 9.056793 6.754084 28 H 6.702949 8.263090 8.799817 9.052317 7.339641 29 H 9.037365 10.653759 11.187527 11.422887 9.604373 30 H 12.487689 13.934398 14.560787 14.595267 12.571382 31 H 11.340269 12.837264 13.436189 13.530295 11.563287 32 H 11.022700 12.655538 13.188418 13.409171 11.540039 33 O 6.734952 7.118993 8.027642 7.472792 5.334051 34 H 7.138253 7.803408 8.629589 8.251297 6.198409 35 H 5.250565 6.185565 6.844359 6.822208 5.195877 36 O 5.660425 6.468886 7.099969 7.053562 5.546874 37 H 5.551686 6.670672 7.148000 7.373824 6.107823 21 22 23 24 25 21 H 0.000000 22 H 3.825574 0.000000 23 H 2.138216 3.072935 0.000000 24 C 4.769087 4.037285 2.632254 0.000000 25 C 6.150848 5.003112 4.013141 1.382938 0.000000 26 H 6.796583 6.016607 4.694303 2.150679 1.083243 27 H 4.384768 4.547808 2.371325 1.084095 2.133520 28 H 5.273770 2.133798 3.806433 3.385360 3.856061 29 H 7.377672 4.458555 5.541040 3.859917 3.402271 30 H 10.191237 7.852948 8.103269 5.633864 4.370336 31 H 9.218376 6.717575 7.230690 5.038507 4.027658 32 H 9.258393 6.491755 7.264525 5.049218 4.034297 33 O 3.178315 3.568524 2.293182 3.492456 4.587013 34 H 4.044905 3.537914 2.894922 3.409096 4.289892 35 H 3.606514 2.722942 2.884152 3.899018 4.943415 36 O 4.194510 3.644758 3.603868 4.451638 5.401089 37 H 4.917512 3.758533 4.371810 5.051362 5.881039 26 27 28 29 30 26 H 0.000000 27 H 2.468951 0.000000 28 H 4.939177 4.287954 0.000000 29 H 4.293363 4.944001 2.434096 0.000000 30 H 4.438219 6.503534 5.952760 3.629207 0.000000 31 H 4.460714 6.026367 4.656927 2.341001 1.781848 32 H 4.465290 6.038451 4.666640 2.348752 1.781704 33 O 5.358478 3.594430 3.626237 5.355841 8.090966 34 H 5.133463 3.776211 3.066237 4.612716 7.391332 35 H 5.657512 3.940861 4.113646 5.767632 8.416760 36 O 5.991789 4.381582 4.968155 6.424733 8.825667 37 H 6.517220 5.128756 5.090775 6.480399 8.932914 31 32 33 34 35 31 H 0.000000 32 H 1.788056 0.000000 33 O 6.850792 7.399997 0.000000 34 H 6.046415 6.711196 0.973459 0.000000 35 H 7.790653 7.165420 4.809824 5.129686 0.000000 36 O 8.364739 7.592703 5.674492 6.027760 0.960539 37 H 8.488357 7.574858 6.293853 6.559801 1.502703 36 37 36 O 0.000000 37 H 0.953126 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.986950 -0.895273 -0.814345 2 8 0 -6.309021 -0.164268 0.222458 3 6 0 -4.954196 -0.007762 0.127430 4 6 0 -4.169593 -0.515723 -0.909925 5 6 0 -2.795161 -0.298271 -0.904528 6 6 0 -2.168584 0.428839 0.112765 7 6 0 -0.718590 0.666878 0.149413 8 6 0 0.187572 -0.218176 -0.421216 9 6 0 1.606114 -0.136633 -0.318371 10 6 0 2.288498 0.895026 0.388279 11 6 0 3.658957 0.926467 0.471747 12 6 0 4.420220 -0.070956 -0.157575 13 6 0 3.787417 -1.096967 -0.875099 14 6 0 2.416103 -1.121522 -0.951118 15 1 0 1.931040 -1.914798 -1.508259 16 1 0 4.384093 -1.854400 -1.362754 17 7 0 5.861489 -0.035385 -0.073136 18 8 0 6.521458 -0.926021 -0.638022 19 8 0 6.405787 0.886015 0.566146 20 1 0 4.161410 1.716386 1.011486 21 1 0 1.721935 1.681977 0.867422 22 1 0 -0.204006 -1.004066 -1.058959 23 1 0 -0.385054 1.324736 0.937747 24 6 0 -2.979700 0.931678 1.142879 25 6 0 -4.345769 0.716875 1.158086 26 1 0 -4.961506 1.106018 1.959865 27 1 0 -2.524206 1.499835 1.945989 28 1 0 -2.208118 -0.695898 -1.723533 29 1 0 -4.612469 -1.075256 -1.721599 30 1 0 -8.038952 -0.887944 -0.540382 31 1 0 -6.855812 -0.409038 -1.783687 32 1 0 -6.627097 -1.925391 -0.864172 33 8 0 -0.717383 2.526599 -0.986770 34 1 0 -1.438370 2.269051 -1.587994 35 1 0 0.078668 -1.440428 1.613886 36 8 0 0.202826 -1.892071 2.452479 37 1 0 0.240670 -2.812007 2.206035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8967293 0.0957427 0.0944979 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.6063086778 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.55D-06 NBF= 663 NBsUse= 658 1.00D-06 EigRej= 9.90D-07 NBFU= 658 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997908 0.064649 -0.000135 -0.000446 Ang= 7.41 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= 27054027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1914 1572. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1763 1704. Error on total polarization charges = 0.02440 SCF Done: E(RB3LYP) = -1012.42099317 A.U. after 15 cycles NFock= 15 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 0.003120840 0.003119002 0.002744692 2 8 0.000041355 -0.002513401 -0.002918465 3 6 -0.003021346 -0.000608219 0.000239140 4 6 0.000590918 0.000114727 0.000039664 5 6 -0.000459284 -0.000103408 -0.000023291 6 6 0.001497967 0.000076461 0.002134992 7 6 0.001759015 -0.003117184 -0.004743538 8 6 -0.002936699 0.002750510 0.002422823 9 6 0.000399618 0.000178866 0.000096116 10 6 -0.000526953 -0.000619937 -0.000007630 11 6 0.001063535 -0.000771116 -0.000281262 12 6 0.011115574 0.000495518 0.000484195 13 6 0.000626505 0.000526766 0.000020835 14 6 -0.000204631 0.000302327 0.000219962 15 1 0.000008880 0.000027808 0.000090710 16 1 0.000094325 -0.000090093 0.000053005 17 7 -0.010048667 0.001348462 0.000473819 18 8 -0.000893544 0.000591818 0.000146400 19 8 -0.001530143 -0.002258057 -0.001048885 20 1 0.000044319 0.000045303 0.000032443 21 1 -0.000082619 -0.000118305 -0.000174096 22 1 0.001556976 0.000041283 -0.000158925 23 1 -0.000391315 -0.000305793 0.000388192 24 6 -0.000477333 0.000248253 -0.000554100 25 6 -0.000433989 -0.000025106 0.000076480 26 1 -0.000020717 -0.000027155 0.000043677 27 1 -0.000045480 0.000145489 -0.000019331 28 1 -0.000591677 0.000200330 -0.000143648 29 1 -0.000028661 -0.000037469 0.000001737 30 1 0.000204888 0.000164760 0.000150642 31 1 -0.000107657 -0.000082303 0.000101780 32 1 -0.000060389 0.000028502 -0.000065796 33 8 -0.006492211 -0.003180513 -0.004233770 34 1 0.006182353 0.003607526 0.004387806 35 1 -0.000803306 0.005808211 -0.010290402 36 8 0.000175653 0.006536524 0.008686141 37 1 0.000673904 -0.012500385 0.001627889 ------------------------------------------------------------------- Cartesian Forces: Max 0.012500385 RMS 0.002877778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012483226 RMS 0.001840327 Search for a saddle point. Step number 25 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06132 -0.00313 0.00011 0.00140 0.00182 Eigenvalues --- 0.00509 0.00563 0.00885 0.01164 0.01270 Eigenvalues --- 0.01421 0.01527 0.01625 0.01674 0.01723 Eigenvalues --- 0.01733 0.01893 0.02049 0.02100 0.02189 Eigenvalues --- 0.02241 0.02332 0.02473 0.02597 0.02645 Eigenvalues --- 0.02667 0.02693 0.02714 0.02866 0.03403 Eigenvalues --- 0.04340 0.05673 0.05845 0.06211 0.07175 Eigenvalues --- 0.07375 0.07615 0.07908 0.08411 0.08495 Eigenvalues --- 0.10205 0.10394 0.10626 0.10819 0.11126 Eigenvalues --- 0.11312 0.11482 0.11738 0.11929 0.12257 Eigenvalues --- 0.12646 0.13096 0.14635 0.15163 0.15465 Eigenvalues --- 0.15835 0.16741 0.16972 0.17035 0.17959 Eigenvalues --- 0.18848 0.19028 0.19285 0.19829 0.20799 Eigenvalues --- 0.23095 0.23494 0.23863 0.24953 0.27051 Eigenvalues --- 0.27685 0.28387 0.29230 0.30460 0.32305 Eigenvalues --- 0.32896 0.33046 0.33483 0.33634 0.33841 Eigenvalues --- 0.33920 0.34537 0.34636 0.34758 0.34854 Eigenvalues --- 0.35080 0.35384 0.35703 0.36070 0.36234 Eigenvalues --- 0.37796 0.38532 0.39069 0.39835 0.40873 Eigenvalues --- 0.41621 0.42343 0.42992 0.43481 0.43607 Eigenvalues --- 0.43757 0.45855 0.48074 0.48714 0.53766 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D24 1 -0.84813 0.19343 0.18419 -0.13421 -0.12466 R14 D37 D36 D35 D23 1 0.12105 -0.11642 -0.11033 -0.10760 0.10416 RFO step: Lambda0=6.229977425D-05 Lambda=-4.26782910D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08776397 RMS(Int)= 0.01993047 Iteration 2 RMS(Cart)= 0.02712462 RMS(Int)= 0.00157153 Iteration 3 RMS(Cart)= 0.00150968 RMS(Int)= 0.00016160 Iteration 4 RMS(Cart)= 0.00000398 RMS(Int)= 0.00016158 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71813 -0.00534 0.00000 -0.03734 -0.03734 2.68079 R2 2.05435 -0.00015 0.00000 0.00025 0.00025 2.05460 R3 2.06426 -0.00013 0.00000 0.00094 0.00094 2.06520 R4 2.06415 -0.00005 0.00000 0.00132 0.00132 2.06547 R5 2.58352 -0.00323 0.00000 -0.01912 -0.01912 2.56440 R6 2.63868 0.00003 0.00000 0.00014 0.00014 2.63882 R7 2.64395 -0.00049 0.00000 0.00039 0.00039 2.64435 R8 2.62963 -0.00034 0.00000 -0.00050 -0.00050 2.62912 R9 2.04233 0.00004 0.00000 0.00013 0.00013 2.04246 R10 2.64303 0.00039 0.00000 0.00032 0.00031 2.64335 R11 2.04710 -0.00032 0.00000 -0.00281 -0.00281 2.04430 R12 2.77763 -0.00028 0.00000 -0.00157 -0.00157 2.77606 R13 2.65363 0.00051 0.00000 0.00294 0.00294 2.65657 R14 2.62534 -0.00314 0.00000 -0.01653 -0.01653 2.60881 R15 2.04011 -0.00012 0.00000 0.00122 0.00122 2.04133 R16 4.11833 0.00021 0.00000 0.04500 0.04500 4.16333 R17 2.69210 0.00005 0.00000 0.00750 0.00750 2.69960 R18 2.05074 -0.00055 0.00000 -0.00163 -0.00163 2.04911 R19 4.49079 0.00007 0.00000 -0.03546 -0.03546 4.45533 R20 2.69200 -0.00074 0.00000 -0.00503 -0.00503 2.68696 R21 2.69010 -0.00031 0.00000 -0.00275 -0.00275 2.68734 R22 2.59527 0.00042 0.00000 0.00040 0.00040 2.59567 R23 2.04393 -0.00010 0.00000 -0.00081 -0.00081 2.04312 R24 2.65264 -0.00102 0.00000 0.00211 0.00211 2.65475 R25 2.04208 0.00007 0.00000 -0.00012 -0.00012 2.04197 R26 2.65100 -0.00083 0.00000 0.00354 0.00354 2.65454 R27 2.72910 -0.01248 0.00000 -0.07801 -0.07801 2.65109 R28 2.59580 0.00005 0.00000 -0.00135 -0.00135 2.59445 R29 2.04190 0.00010 0.00000 -0.00011 -0.00011 2.04179 R30 2.04839 -0.00006 0.00000 -0.00021 -0.00021 2.04818 R31 2.35109 -0.00098 0.00000 0.00573 0.00573 2.35682 R32 2.35566 -0.00291 0.00000 -0.00454 -0.00454 2.35112 R33 2.61337 0.00007 0.00000 -0.00131 -0.00131 2.61207 R34 2.04864 0.00006 0.00000 0.00009 0.00009 2.04874 R35 2.04703 0.00003 0.00000 0.00010 0.00010 2.04713 R36 1.83957 -0.00838 0.00000 -0.04107 -0.04107 1.79850 R37 1.81516 0.01160 0.00000 0.05405 0.05405 1.86921 R38 1.80115 0.01239 0.00000 0.05912 0.05912 1.86026 A1 1.84524 -0.00048 0.00000 0.00225 0.00224 1.84748 A2 1.93568 0.00021 0.00000 0.00716 0.00714 1.94282 A3 1.93574 0.00017 0.00000 0.00679 0.00677 1.94250 A4 1.91431 0.00005 0.00000 -0.00559 -0.00560 1.90872 A5 1.91416 0.00007 0.00000 -0.00487 -0.00488 1.90929 A6 1.91745 -0.00003 0.00000 -0.00569 -0.00572 1.91173 A7 2.06593 -0.00104 0.00000 -0.00004 -0.00004 2.06589 A8 2.17346 0.00017 0.00000 0.00206 0.00206 2.17552 A9 2.02532 -0.00018 0.00000 0.00161 0.00161 2.02693 A10 2.08441 0.00001 0.00000 -0.00367 -0.00368 2.08073 A11 2.08894 0.00029 0.00000 0.00346 0.00346 2.09240 A12 2.11300 -0.00017 0.00000 -0.00075 -0.00074 2.11226 A13 2.08124 -0.00013 0.00000 -0.00271 -0.00271 2.07853 A14 2.12533 0.00007 0.00000 0.00151 0.00149 2.12682 A15 2.06571 -0.00049 0.00000 -0.00875 -0.00874 2.05697 A16 2.09204 0.00043 0.00000 0.00723 0.00724 2.09927 A17 2.14631 0.00118 0.00000 0.01157 0.01158 2.15789 A18 2.04987 -0.00064 0.00000 -0.00594 -0.00596 2.04391 A19 2.08694 -0.00054 0.00000 -0.00561 -0.00561 2.08134 A20 2.12943 0.00214 0.00000 0.03924 0.03867 2.16810 A21 2.00608 -0.00144 0.00000 -0.02785 -0.02782 1.97826 A22 1.69687 -0.00061 0.00000 -0.00145 -0.00292 1.69395 A23 2.07901 -0.00092 0.00000 -0.01968 -0.01927 2.05975 A24 1.90619 0.00057 0.00000 0.03287 0.03211 1.93829 A25 1.43087 -0.00001 0.00000 -0.02550 -0.02517 1.40570 A26 2.19366 -0.00016 0.00000 -0.00345 -0.00352 2.19014 A27 2.05712 0.00119 0.00000 0.02686 0.02693 2.08404 A28 1.51679 -0.00007 0.00000 0.02775 0.02768 1.54447 A29 2.02993 -0.00102 0.00000 -0.02414 -0.02419 2.00575 A30 1.58405 0.00017 0.00000 -0.00066 -0.00057 1.58348 A31 1.68531 -0.00015 0.00000 -0.01898 -0.01935 1.66596 A32 2.15825 0.00027 0.00000 0.00315 0.00315 2.16140 A33 2.08850 -0.00015 0.00000 -0.00395 -0.00395 2.08455 A34 2.03642 -0.00012 0.00000 0.00082 0.00081 2.03723 A35 2.12320 -0.00001 0.00000 -0.00084 -0.00084 2.12236 A36 2.08949 -0.00016 0.00000 -0.00089 -0.00090 2.08859 A37 2.07046 0.00017 0.00000 0.00168 0.00167 2.07214 A38 2.09170 -0.00010 0.00000 0.00429 0.00429 2.09599 A39 2.10723 0.00006 0.00000 -0.00185 -0.00185 2.10538 A40 2.08423 0.00004 0.00000 -0.00245 -0.00245 2.08178 A41 2.09944 0.00032 0.00000 -0.00766 -0.00765 2.09179 A42 2.09153 0.00001 0.00000 0.00423 0.00422 2.09575 A43 2.09220 -0.00033 0.00000 0.00343 0.00343 2.09563 A44 2.08484 -0.00017 0.00000 0.00326 0.00326 2.08810 A45 2.08797 0.00003 0.00000 -0.00251 -0.00251 2.08546 A46 2.11037 0.00013 0.00000 -0.00074 -0.00074 2.10962 A47 2.13066 0.00008 0.00000 0.00013 0.00013 2.13078 A48 2.07164 -0.00006 0.00000 -0.00016 -0.00016 2.07148 A49 2.08089 -0.00002 0.00000 0.00003 0.00003 2.08092 A50 2.07740 -0.00051 0.00000 0.00157 0.00157 2.07897 A51 2.07596 -0.00005 0.00000 0.00642 0.00641 2.08237 A52 2.12982 0.00055 0.00000 -0.00798 -0.00798 2.12184 A53 2.12119 0.00047 0.00000 0.00482 0.00481 2.12599 A54 2.08107 -0.00017 0.00000 -0.00165 -0.00165 2.07942 A55 2.08093 -0.00030 0.00000 -0.00318 -0.00317 2.07776 A56 2.09660 -0.00020 0.00000 -0.00017 -0.00018 2.09641 A57 2.07614 0.00008 0.00000 0.00033 0.00033 2.07648 A58 2.11044 0.00012 0.00000 -0.00016 -0.00015 2.11029 A59 1.66676 0.00082 0.00000 -0.01600 -0.01600 1.65075 A60 1.80618 0.00432 0.00000 -0.00614 -0.00614 1.80004 A61 3.32097 -0.00145 0.00000 -0.00425 -0.00424 3.31672 A62 3.17186 -0.00044 0.00000 0.01159 0.01159 3.18345 D1 -3.13481 -0.00004 0.00000 -0.00156 -0.00156 -3.13636 D2 -1.06095 -0.00015 0.00000 -0.00310 -0.00311 -1.06407 D3 1.07468 0.00007 0.00000 -0.00068 -0.00067 1.07401 D4 -0.00540 0.00006 0.00000 0.01305 0.01306 0.00766 D5 3.13599 -0.00002 0.00000 0.00876 0.00875 -3.13844 D6 -3.13925 -0.00000 0.00000 0.00058 0.00057 -3.13867 D7 0.00472 0.00001 0.00000 -0.00006 -0.00005 0.00467 D8 0.00256 0.00008 0.00000 0.00500 0.00500 0.00756 D9 -3.13666 0.00009 0.00000 0.00436 0.00438 -3.13229 D10 -3.13604 0.00000 0.00000 0.00012 0.00012 -3.13591 D11 0.00197 0.00001 0.00000 -0.00059 -0.00059 0.00138 D12 0.00537 -0.00007 0.00000 -0.00393 -0.00394 0.00143 D13 -3.13982 -0.00006 0.00000 -0.00464 -0.00465 3.13872 D14 -0.00815 0.00007 0.00000 0.00323 0.00326 -0.00489 D15 -3.13407 0.00010 0.00000 0.00410 0.00412 -3.12995 D16 3.13111 0.00006 0.00000 0.00386 0.00387 3.13499 D17 0.00519 0.00009 0.00000 0.00473 0.00474 0.00993 D18 3.13440 -0.00007 0.00000 -0.01081 -0.01080 3.12360 D19 0.00557 -0.00022 0.00000 -0.01215 -0.01214 -0.00657 D20 -0.02310 -0.00011 0.00000 -0.01183 -0.01182 -0.03492 D21 3.13126 -0.00027 0.00000 -0.01317 -0.01316 3.11810 D22 -0.49435 -0.00069 0.00000 0.02221 0.02217 -0.47217 D23 3.04082 0.00018 0.00000 0.05045 0.05054 3.09136 D24 1.56628 0.00059 0.00000 0.08161 0.08157 1.64785 D25 2.63422 -0.00053 0.00000 0.02358 0.02354 2.65776 D26 -0.11379 0.00033 0.00000 0.05182 0.05190 -0.06189 D27 -1.58834 0.00074 0.00000 0.08298 0.08293 -1.50540 D28 0.00255 0.00023 0.00000 0.01325 0.01325 0.01580 D29 -3.14118 0.00017 0.00000 0.01080 0.01079 -3.13040 D30 -3.12673 0.00007 0.00000 0.01183 0.01184 -3.11489 D31 0.01272 0.00001 0.00000 0.00937 0.00938 0.02210 D32 -3.02621 0.00093 0.00000 0.04237 0.04269 -2.98353 D33 0.19392 0.00088 0.00000 0.05488 0.05537 0.24928 D34 -1.47791 0.00109 0.00000 0.06177 0.06198 -1.41593 D35 -0.29400 -0.00005 0.00000 0.01200 0.01210 -0.28190 D36 2.92613 -0.00010 0.00000 0.02451 0.02478 2.95091 D37 1.25430 0.00012 0.00000 0.03140 0.03140 1.28570 D38 1.30188 -0.00007 0.00000 -0.00716 -0.00764 1.29424 D39 -1.76117 -0.00013 0.00000 0.00536 0.00504 -1.75613 D40 2.85019 0.00009 0.00000 0.01224 0.01166 2.86185 D41 -0.62482 -0.00112 0.00000 -0.28726 -0.28711 -0.91194 D42 1.60200 0.00124 0.00000 -0.22914 -0.22908 1.37292 D43 -2.61959 0.00028 0.00000 -0.25727 -0.25747 -2.87706 D44 -0.01164 -0.00006 0.00000 -0.00710 -0.00719 -0.01883 D45 3.13565 -0.00013 0.00000 -0.01137 -0.01145 3.12420 D46 3.05250 0.00008 0.00000 -0.01741 -0.01735 3.03515 D47 -0.08339 0.00001 0.00000 -0.02168 -0.02162 -0.10501 D48 -1.52546 -0.00009 0.00000 -0.04090 -0.04088 -1.56633 D49 1.62183 -0.00016 0.00000 -0.04517 -0.04514 1.57669 D50 2.47032 0.00044 0.00000 0.33904 0.33889 2.80922 D51 -1.61685 0.00026 0.00000 0.33380 0.33381 -1.28304 D52 0.41249 -0.00074 0.00000 0.30867 0.30881 0.72130 D53 3.13057 -0.00004 0.00000 -0.00393 -0.00394 3.12663 D54 -0.01993 -0.00009 0.00000 -0.01018 -0.01018 -0.03011 D55 -0.01656 0.00003 0.00000 0.00020 0.00020 -0.01636 D56 3.11613 -0.00003 0.00000 -0.00604 -0.00604 3.11009 D57 -3.13233 0.00003 0.00000 0.00388 0.00388 -3.12846 D58 0.00774 -0.00000 0.00000 0.00206 0.00206 0.00980 D59 0.01457 -0.00004 0.00000 -0.00010 -0.00010 0.01447 D60 -3.12854 -0.00007 0.00000 -0.00192 -0.00192 -3.13046 D61 0.00778 -0.00002 0.00000 -0.00065 -0.00065 0.00713 D62 3.14122 -0.00001 0.00000 -0.00187 -0.00187 3.13936 D63 -3.12500 0.00004 0.00000 0.00554 0.00554 -3.11946 D64 0.00845 0.00005 0.00000 0.00432 0.00432 0.01277 D65 0.00382 0.00001 0.00000 0.00097 0.00097 0.00478 D66 3.13827 0.00002 0.00000 0.00101 0.00101 3.13928 D67 -3.12974 0.00000 0.00000 0.00217 0.00217 -3.12757 D68 0.00471 0.00001 0.00000 0.00221 0.00221 0.00692 D69 -0.00580 -0.00002 0.00000 -0.00087 -0.00087 -0.00667 D70 3.13215 0.00005 0.00000 0.00221 0.00220 3.13436 D71 -3.14025 -0.00002 0.00000 -0.00092 -0.00092 -3.14117 D72 -0.00230 0.00005 0.00000 0.00216 0.00216 -0.00014 D73 -3.13998 0.00006 0.00000 0.00448 0.00448 -3.13550 D74 0.00401 -0.00008 0.00000 0.00194 0.00194 0.00596 D75 -0.00550 0.00007 0.00000 0.00448 0.00448 -0.00102 D76 3.13849 -0.00007 0.00000 0.00194 0.00194 3.14044 D77 -0.00377 0.00003 0.00000 0.00047 0.00047 -0.00330 D78 3.13935 0.00006 0.00000 0.00230 0.00230 -3.14154 D79 3.14151 -0.00004 0.00000 -0.00264 -0.00264 3.13886 D80 0.00144 -0.00001 0.00000 -0.00081 -0.00082 0.00062 D81 -0.00801 -0.00009 0.00000 -0.00545 -0.00546 -0.01347 D82 3.13724 -0.00010 0.00000 -0.00473 -0.00474 3.13251 D83 3.13573 -0.00002 0.00000 -0.00300 -0.00301 3.13272 D84 -0.00220 -0.00003 0.00000 -0.00228 -0.00228 -0.00448 Item Value Threshold Converged? Maximum Force 0.012483 0.000450 NO RMS Force 0.001840 0.000300 NO Maximum Displacement 0.515459 0.001800 NO RMS Displacement 0.102688 0.001200 NO Predicted change in Energy=-3.209883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.041661 -0.931862 -0.353109 2 8 0 -6.326609 0.004373 0.437226 3 6 0 -4.984443 0.103237 0.263064 4 6 0 -4.245057 -0.649152 -0.651900 5 6 0 -2.868665 -0.469156 -0.745635 6 6 0 -2.189163 0.457122 0.052440 7 6 0 -0.735605 0.663575 0.001510 8 6 0 0.173078 -0.303365 -0.379501 9 6 0 1.593237 -0.197118 -0.266944 10 6 0 2.263664 0.949006 0.241651 11 6 0 3.632511 0.995081 0.345700 12 6 0 4.407314 -0.103279 -0.062770 13 6 0 3.779369 -1.246911 -0.583376 14 6 0 2.410471 -1.284606 -0.681441 15 1 0 1.932922 -2.170364 -1.084072 16 1 0 4.381341 -2.085666 -0.902008 17 7 0 5.805525 -0.054834 0.041038 18 8 0 6.476232 -1.037543 -0.332970 19 8 0 6.346990 0.965593 0.503076 20 1 0 4.125907 1.875115 0.732634 21 1 0 1.690212 1.814583 0.543089 22 1 0 -0.179868 -1.197462 -0.881315 23 1 0 -0.392368 1.453736 0.653214 24 6 0 -2.958919 1.211401 0.955101 25 6 0 -4.325514 1.038178 1.069176 26 1 0 -4.903352 1.621633 1.775725 27 1 0 -2.467321 1.946426 1.582349 28 1 0 -2.329834 -1.061337 -1.473140 29 1 0 -4.725333 -1.373155 -1.294809 30 1 0 -8.083083 -0.837949 -0.055242 31 1 0 -6.947738 -0.706329 -1.418309 32 1 0 -6.700840 -1.953059 -0.164319 33 8 0 -0.750472 2.342015 -1.425531 34 1 0 -1.281697 1.887849 -2.071530 35 1 0 0.037568 -1.199696 1.796914 36 8 0 0.150320 -1.525682 2.723966 37 1 0 0.510612 -2.433316 2.599666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418614 0.000000 3 C 2.383956 1.357024 0.000000 4 C 2.826693 2.438473 1.396403 0.000000 5 C 4.216878 3.685209 2.412804 1.391273 0.000000 6 C 5.063643 4.179892 2.825453 2.438573 1.398799 7 C 6.514408 5.646567 4.293602 3.803479 2.528093 8 C 7.242110 6.558023 5.213275 4.440009 3.068182 9 C 8.666529 7.953641 6.605830 5.868407 4.495744 10 C 9.512123 8.644268 7.297318 6.761361 5.415415 11 C 10.869194 10.008694 8.663378 8.108933 6.752799 12 C 11.482590 10.746101 9.399677 8.689567 7.317107 13 C 10.828064 10.234165 8.907512 8.046952 6.695341 14 C 9.464408 8.902216 7.583070 6.685860 5.342130 15 H 9.089077 8.675464 7.404997 6.377169 5.105280 16 H 11.494239 10.991907 9.688478 8.748764 7.429681 17 N 12.883118 12.138746 10.793410 10.091957 8.719639 18 O 13.518320 12.868237 11.532723 10.733061 9.371257 19 O 13.549516 12.710169 11.366735 10.776495 9.409894 20 H 11.566007 10.622712 9.292929 8.852225 7.523624 21 H 9.197376 8.219335 6.896241 6.536467 5.259243 22 H 6.887216 6.400420 5.107383 4.108410 2.788990 23 H 7.135605 6.112489 4.802418 4.579157 3.433124 24 C 4.793096 3.614754 2.410330 2.774575 2.392681 25 C 3.644366 2.339336 1.399328 2.411568 2.772725 26 H 3.952801 2.536290 2.144818 3.388684 3.855983 27 H 5.740656 4.469562 3.387295 3.858658 3.378702 28 H 4.844847 4.556253 3.378992 2.124243 1.081795 29 H 2.539076 2.731595 2.161907 1.080822 2.136825 30 H 1.087246 2.009286 3.254031 3.888712 5.272836 31 H 1.092858 2.081804 2.708678 2.809828 4.140963 32 H 1.092997 2.081693 2.712384 2.822902 4.150357 33 O 7.172686 6.326748 5.078385 4.664516 3.584925 34 H 6.639346 5.940747 4.727102 4.151292 3.135592 35 H 7.403364 6.618253 5.410261 4.963936 3.929941 36 O 7.845100 7.037105 5.922433 5.611071 4.718967 37 H 8.246822 7.574039 6.487638 6.030946 5.144753 6 7 8 9 10 6 C 0.000000 7 C 1.469030 0.000000 8 C 2.518947 1.380524 0.000000 9 C 3.851829 2.497271 1.428569 0.000000 10 C 4.483907 3.022376 2.514919 1.421880 0.000000 11 C 5.853827 4.394178 3.765576 2.440351 1.373568 12 C 6.621241 5.200174 4.250778 2.823035 2.407324 13 C 6.239501 4.937311 3.733254 2.445684 2.792862 14 C 4.972809 3.762927 2.461692 1.422079 2.421296 15 H 5.018658 4.041130 2.660669 2.162588 3.405496 16 H 7.109731 5.878589 4.599902 3.426872 3.873209 17 N 8.011072 6.580582 5.653591 4.225929 3.686831 18 O 8.801797 7.417295 6.345939 4.955231 4.692791 19 O 8.563150 7.106753 6.364464 4.954090 4.091720 20 H 6.507955 5.063266 4.648384 3.421655 2.136981 21 H 4.139201 2.739108 2.763797 2.170829 1.081174 22 H 2.765287 2.133467 1.084342 2.126509 3.440818 23 H 2.140711 1.080224 2.115096 2.741283 2.734711 24 C 1.405795 2.480439 3.726269 4.919292 5.277617 25 C 2.436262 3.763999 4.912813 6.192155 6.641538 26 H 3.419447 4.629885 5.841297 7.048831 7.360159 27 H 2.153142 2.672752 3.985238 4.950030 5.017424 28 H 2.157058 2.773351 2.834631 4.194314 5.299265 29 H 3.405459 4.663330 5.096731 6.508755 7.523246 30 H 6.035486 7.499548 8.279801 9.699827 10.504120 31 H 5.114758 6.517907 7.207462 8.633260 9.505026 32 H 5.119686 6.516004 7.072378 8.478536 9.431285 33 O 2.794111 2.203140 2.990846 3.644515 3.715506 34 H 2.716933 2.468716 3.127420 3.983574 4.336107 35 H 3.278195 2.700565 2.357658 2.772143 3.462841 36 O 4.067154 3.604092 3.335578 3.576679 4.092945 37 H 4.704443 4.230155 3.677779 3.793430 4.480350 11 12 13 14 15 11 C 0.000000 12 C 1.404835 0.000000 13 C 2.431312 1.404721 0.000000 14 C 2.783052 2.401182 1.372924 0.000000 15 H 3.866898 3.382088 2.124343 1.083851 0.000000 16 H 3.407129 2.152872 1.080466 2.138850 2.456640 17 N 2.432516 1.402896 2.432334 3.682487 4.553943 18 O 3.560745 2.286106 2.716543 4.088140 4.742268 19 O 2.719198 2.285829 3.559246 4.686435 5.642453 20 H 1.080563 2.150790 3.405732 3.863440 4.947273 21 H 2.117326 3.380518 3.873790 3.409284 4.311191 22 H 4.565857 4.786387 3.970740 2.599500 2.334851 23 H 4.062582 5.096457 5.121136 4.139532 4.643192 24 C 6.623074 7.551545 7.335853 6.143180 6.286865 25 C 7.990960 8.879556 8.581474 7.337130 7.355219 26 H 8.677471 9.645926 9.443705 8.244750 8.324201 27 H 6.296213 7.359912 7.342268 6.273529 6.589378 28 H 6.564038 6.949546 6.176446 4.811146 4.421810 29 H 8.840440 9.302460 8.535341 7.162664 6.709122 30 H 11.864901 12.511987 11.881243 10.521706 10.156484 31 H 10.860395 11.451566 10.773123 9.404969 9.006733 32 H 10.757778 11.261576 10.512328 9.150422 8.685333 33 O 4.915488 5.868503 5.840297 4.868019 5.261061 34 H 5.548827 6.353311 6.136426 5.062502 5.270479 35 H 4.454962 4.873935 4.434985 3.432218 3.582548 36 O 4.912846 5.283098 4.917949 4.094288 4.253756 37 H 5.155630 5.263262 4.714243 3.961649 3.957529 16 17 18 19 20 16 H 0.000000 17 N 2.653660 0.000000 18 O 2.410587 1.247175 0.000000 19 O 3.892072 1.244161 2.174450 0.000000 20 H 4.292445 2.650307 3.891416 2.411045 0.000000 21 H 4.954031 4.547811 5.639866 4.733706 2.443809 22 H 4.646931 6.162895 6.680563 7.013932 5.530394 23 H 6.142831 6.408153 7.372699 6.758681 4.538576 24 C 8.258264 8.902491 9.784628 9.320123 7.119323 25 C 9.457976 10.241568 11.088388 10.687754 8.499426 26 H 10.349872 10.977237 11.874879 11.341086 9.092844 27 H 8.326702 8.649894 9.620793 8.934145 6.648139 28 H 6.812879 8.336058 8.879603 9.126947 7.427299 29 H 9.142948 10.696796 11.247792 11.458555 9.643974 30 H 12.555305 13.911002 14.563331 14.553058 12.531595 31 H 11.424411 12.853010 13.471846 13.536500 11.572208 32 H 11.107498 12.651269 13.209914 13.386928 11.518589 33 O 6.798084 7.132798 8.052350 7.482515 5.353012 34 H 7.016168 7.646286 8.471480 8.104075 6.091443 35 H 5.190134 6.137031 6.783738 6.794947 5.225100 36 O 5.600251 6.429840 7.042748 7.038291 5.597867 37 H 5.231169 6.343490 6.792434 7.071887 5.926107 21 22 23 24 25 21 H 0.000000 22 H 3.820804 0.000000 23 H 2.116477 3.070633 0.000000 24 C 4.706166 4.110738 2.595582 0.000000 25 C 6.088393 5.097929 3.976853 1.382246 0.000000 26 H 6.710566 6.108884 4.651581 2.150008 1.083295 27 H 4.287484 4.602838 2.326256 1.084145 2.130996 28 H 5.338245 2.234086 3.821092 3.384884 3.854098 29 H 7.395861 4.567614 5.528173 3.855158 3.400413 30 H 10.144516 7.954398 8.056105 5.610498 4.347814 31 H 9.209574 6.806881 7.206245 5.022095 4.013345 32 H 9.225253 6.603642 7.216054 5.026817 4.013874 33 O 3.179715 3.626246 2.288768 3.438450 4.550218 34 H 3.959021 3.485654 2.898895 3.525784 4.455423 35 H 3.659123 2.687042 2.921231 3.937127 4.957234 36 O 4.276080 3.635217 3.668713 4.504206 5.417084 37 H 4.864731 3.757836 4.439957 5.293978 6.146689 26 27 28 29 30 26 H 0.000000 27 H 2.465184 0.000000 28 H 4.937251 4.289703 0.000000 29 H 4.292857 4.939259 2.422282 0.000000 30 H 4.417315 6.478521 5.929604 3.619040 0.000000 31 H 4.449806 6.009592 4.631854 2.323573 1.778843 32 H 4.446702 6.014942 4.649072 2.348813 1.779316 33 O 5.292769 3.485886 3.752260 5.442343 8.109072 34 H 5.290428 3.841870 3.186590 4.805838 7.599620 35 H 5.689731 4.027231 4.039429 5.681027 8.337044 36 O 6.028628 4.495650 4.897191 6.320269 8.716989 37 H 6.814140 5.393066 5.151525 6.611052 9.134842 31 32 33 34 35 31 H 0.000000 32 H 1.785437 0.000000 33 O 6.906414 7.446153 0.000000 34 H 6.265818 6.910654 0.951726 0.000000 35 H 7.705554 7.058337 4.852718 5.122329 0.000000 36 O 8.259068 7.447364 5.743591 6.058024 0.989144 37 H 8.646016 7.737913 6.371525 6.610969 1.545963 36 37 36 O 0.000000 37 H 0.984408 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.003499 -0.873506 -0.693769 2 8 0 -6.301848 -0.144053 0.300239 3 6 0 -4.959578 0.002815 0.165121 4 6 0 -4.207769 -0.507990 -0.894974 5 6 0 -2.832507 -0.300918 -0.932575 6 6 0 -2.166361 0.416776 0.066325 7 6 0 -0.714441 0.640068 0.077175 8 6 0 0.205288 -0.203536 -0.512976 9 6 0 1.623704 -0.116313 -0.367043 10 6 0 2.280581 0.883038 0.402081 11 6 0 3.648285 0.913400 0.525187 12 6 0 4.435500 -0.052465 -0.123625 13 6 0 3.821155 -1.046259 -0.903493 14 6 0 2.453287 -1.069884 -1.018814 15 1 0 1.986267 -1.839664 -1.622191 16 1 0 4.432647 -1.782184 -1.405389 17 7 0 5.832547 -0.019528 0.000042 18 8 0 6.514412 -0.881849 -0.588946 19 8 0 6.361893 0.867649 0.693328 20 1 0 4.131299 1.681422 1.112092 21 1 0 1.697471 1.649282 0.893802 22 1 0 -0.136447 -0.957194 -1.213701 23 1 0 -0.382403 1.257402 0.899084 24 6 0 -2.948478 0.932088 1.114660 25 6 0 -4.314132 0.726890 1.173701 26 1 0 -4.901585 1.123671 1.992842 27 1 0 -2.467439 1.502669 1.901049 28 1 0 -2.283850 -0.701540 -1.774452 29 1 0 -4.677490 -1.064094 -1.693903 30 1 0 -8.047552 -0.859875 -0.390665 31 1 0 -6.905025 -0.403233 -1.675341 32 1 0 -6.654636 -1.907940 -0.747468 33 8 0 -0.735644 2.606755 -0.915559 34 1 0 -1.258731 2.313274 -1.654497 35 1 0 0.064412 -1.587291 1.390686 36 8 0 0.174364 -2.121213 2.216060 37 1 0 0.543610 -2.971534 1.884894 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8992596 0.0961325 0.0943124 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.9771491864 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.52D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999759 -0.021963 -0.000151 -0.000217 Ang= -2.52 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= 27379323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2123 205. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 632 108. Error on total polarization charges = 0.02443 SCF Done: E(RB3LYP) = -1012.42059980 A.U. after 15 cycles NFock= 15 Conv=0.37D-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 -0.003481811 -0.003202465 -0.002547512 2 8 -0.000504344 0.002722125 0.002918620 3 6 0.003858879 0.000849269 -0.000045352 4 6 0.000042020 -0.000386093 -0.000379371 5 6 -0.000088171 0.000039242 0.000444430 6 6 0.000358166 -0.000748185 -0.000602505 7 6 -0.002258221 0.004169955 0.003710529 8 6 0.002398588 -0.001856396 -0.002222352 9 6 -0.001629413 0.000042532 0.000079765 10 6 0.000813650 0.000402867 0.000147967 11 6 -0.001031766 0.000441191 0.000098000 12 6 -0.010378320 -0.000438472 -0.000766001 13 6 -0.000852032 -0.000408701 -0.000226172 14 6 0.000561403 -0.000309488 -0.000089411 15 1 0.000017798 -0.000030577 0.000000483 16 1 -0.000101894 0.000064965 0.000023971 17 7 0.009255930 -0.001649440 -0.000330414 18 8 0.000880214 -0.000980698 -0.000288875 19 8 0.001673162 0.003038478 0.001452422 20 1 -0.000069000 -0.000030677 0.000008018 21 1 -0.000007066 0.000084284 0.000113978 22 1 -0.001679405 -0.000243164 -0.000029836 23 1 0.000277930 -0.000244071 -0.000375522 24 6 0.000282229 -0.000093428 0.000467704 25 6 0.000400455 0.000167876 -0.000091384 26 1 0.000006525 0.000010702 -0.000023069 27 1 0.000108079 0.000013077 -0.000016947 28 1 0.001192955 -0.000486466 -0.000354779 29 1 -0.000022807 0.000039885 0.000035499 30 1 -0.000256829 -0.000263486 -0.000155143 31 1 -0.000040027 0.000017125 -0.000145916 32 1 0.000072349 -0.000082064 -0.000016737 33 8 0.008004457 0.005357300 0.008806650 34 1 -0.007786613 -0.006081436 -0.009442214 35 1 0.002035868 -0.003358456 0.013949356 36 8 0.004414557 -0.012916076 -0.017462624 37 1 -0.006467494 0.016348966 0.003354741 ------------------------------------------------------------------- Cartesian Forces: Max 0.017462624 RMS 0.003932016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017860766 RMS 0.002321797 Search for a saddle point. Step number 26 out of a maximum of 194 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 --- -0.06166 -0.00525 0.00012 0.00140 0.00181 Eigenvalues --- 0.00509 0.00556 0.00886 0.01164 0.01279 Eigenvalues --- 0.01421 0.01527 0.01628 0.01673 0.01723 Eigenvalues --- 0.01733 0.01893 0.02050 0.02100 0.02189 Eigenvalues --- 0.02243 0.02333 0.02474 0.02597 0.02653 Eigenvalues --- 0.02667 0.02694 0.02715 0.02866 0.03458 Eigenvalues --- 0.04341 0.05700 0.05851 0.06211 0.07182 Eigenvalues --- 0.07375 0.07639 0.07970 0.08411 0.08495 Eigenvalues --- 0.10211 0.10395 0.10632 0.10822 0.11130 Eigenvalues --- 0.11312 0.11584 0.11738 0.11969 0.12342 Eigenvalues --- 0.12651 0.13124 0.14702 0.15248 0.15468 Eigenvalues --- 0.15962 0.16744 0.16972 0.17063 0.17960 Eigenvalues --- 0.18848 0.19030 0.19286 0.19829 0.20865 Eigenvalues --- 0.23125 0.23501 0.23891 0.24973 0.27051 Eigenvalues --- 0.27756 0.28401 0.29245 0.30857 0.32339 Eigenvalues --- 0.32897 0.33053 0.33483 0.33655 0.33843 Eigenvalues --- 0.33927 0.34632 0.34651 0.34760 0.34926 Eigenvalues --- 0.35094 0.35481 0.35704 0.36070 0.36487 Eigenvalues --- 0.37997 0.38538 0.39073 0.40048 0.40885 Eigenvalues --- 0.41621 0.42537 0.43003 0.43484 0.43634 Eigenvalues --- 0.43807 0.45858 0.48075 0.48715 0.53783 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D24 1 -0.84700 0.19498 0.18578 -0.13731 -0.12790 R14 D37 D36 D35 D25 1 0.12082 -0.11845 -0.11164 -0.10787 -0.10109 RFO step: Lambda0=8.999891822D-05 Lambda=-6.87580129D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07670944 RMS(Int)= 0.01712609 Iteration 2 RMS(Cart)= 0.01825698 RMS(Int)= 0.00093750 Iteration 3 RMS(Cart)= 0.00094212 RMS(Int)= 0.00007321 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00007320 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68079 0.00579 0.00000 0.02849 0.02849 2.70928 R2 2.05460 0.00018 0.00000 0.00008 0.00008 2.05468 R3 2.06520 0.00014 0.00000 -0.00044 -0.00044 2.06476 R4 2.06547 0.00010 0.00000 -0.00063 -0.00063 2.06484 R5 2.56440 0.00423 0.00000 0.02339 0.02339 2.58779 R6 2.63882 0.00050 0.00000 -0.00080 -0.00081 2.63801 R7 2.64435 0.00063 0.00000 0.00004 0.00004 2.64439 R8 2.62912 0.00000 0.00000 0.00074 0.00075 2.62987 R9 2.04246 -0.00004 0.00000 -0.00006 -0.00006 2.04240 R10 2.64335 -0.00037 0.00000 -0.00149 -0.00149 2.64186 R11 2.04430 0.00110 0.00000 0.00266 0.00266 2.04695 R12 2.77606 -0.00173 0.00000 -0.00283 -0.00283 2.77323 R13 2.65657 -0.00044 0.00000 -0.00052 -0.00052 2.65605 R14 2.60881 0.00176 0.00000 0.01026 0.01026 2.61907 R15 2.04133 -0.00032 0.00000 -0.00057 -0.00057 2.04075 R16 4.16333 -0.00014 0.00000 -0.07731 -0.07731 4.08603 R17 2.69960 -0.00083 0.00000 -0.01108 -0.01108 2.68852 R18 2.04911 0.00076 0.00000 0.00229 0.00229 2.05140 R19 4.45533 -0.00018 0.00000 0.05571 0.05571 4.51104 R20 2.68696 0.00062 0.00000 0.00481 0.00481 2.69178 R21 2.68734 0.00042 0.00000 0.00377 0.00377 2.69111 R22 2.59567 -0.00042 0.00000 -0.00078 -0.00078 2.59489 R23 2.04312 0.00010 0.00000 -0.00039 -0.00039 2.04273 R24 2.65475 0.00079 0.00000 -0.00242 -0.00242 2.65233 R25 2.04197 -0.00005 0.00000 0.00020 0.00020 2.04216 R26 2.65454 0.00077 0.00000 -0.00253 -0.00253 2.65200 R27 2.65109 0.01185 0.00000 0.07344 0.07344 2.72453 R28 2.59445 -0.00021 0.00000 0.00012 0.00012 2.59457 R29 2.04179 -0.00011 0.00000 0.00006 0.00006 2.04185 R30 2.04818 0.00002 0.00000 0.00002 0.00002 2.04820 R31 2.35682 0.00133 0.00000 -0.00452 -0.00452 2.35230 R32 2.35112 0.00376 0.00000 0.01037 0.01037 2.36150 R33 2.61207 -0.00010 0.00000 -0.00055 -0.00056 2.61151 R34 2.04874 0.00005 0.00000 0.00067 0.00067 2.04941 R35 2.04713 -0.00001 0.00000 -0.00008 -0.00008 2.04705 R36 1.79850 0.01365 0.00000 0.05489 0.05489 1.85339 R37 1.86921 -0.01459 0.00000 -0.06783 -0.06783 1.80138 R38 1.86026 -0.01786 0.00000 -0.09336 -0.09336 1.76690 A1 1.84748 0.00056 0.00000 -0.00087 -0.00087 1.84661 A2 1.94282 -0.00003 0.00000 -0.00392 -0.00392 1.93890 A3 1.94250 -0.00013 0.00000 -0.00361 -0.00361 1.93889 A4 1.90872 -0.00017 0.00000 0.00325 0.00325 1.91196 A5 1.90929 -0.00016 0.00000 0.00230 0.00229 1.91158 A6 1.91173 -0.00007 0.00000 0.00293 0.00293 1.91466 A7 2.06589 0.00174 0.00000 0.00117 0.00117 2.06706 A8 2.17552 -0.00007 0.00000 -0.00128 -0.00128 2.17424 A9 2.02693 -0.00003 0.00000 -0.00259 -0.00259 2.02434 A10 2.08073 0.00010 0.00000 0.00387 0.00387 2.08460 A11 2.09240 -0.00042 0.00000 -0.00326 -0.00325 2.08914 A12 2.11226 0.00017 0.00000 0.00016 0.00016 2.11242 A13 2.07853 0.00025 0.00000 0.00310 0.00309 2.08162 A14 2.12682 -0.00013 0.00000 -0.00012 -0.00012 2.12670 A15 2.05697 0.00079 0.00000 0.00292 0.00291 2.05988 A16 2.09927 -0.00066 0.00000 -0.00293 -0.00294 2.09633 A17 2.15789 -0.00218 0.00000 -0.00060 -0.00061 2.15727 A18 2.04391 0.00096 0.00000 0.00273 0.00273 2.04663 A19 2.08134 0.00121 0.00000 -0.00223 -0.00225 2.07909 A20 2.16810 -0.00339 0.00000 -0.02020 -0.02036 2.14774 A21 1.97826 0.00192 0.00000 0.01698 0.01680 1.99506 A22 1.69395 0.00196 0.00000 0.00993 0.00939 1.70334 A23 2.05975 0.00137 0.00000 -0.00071 -0.00047 2.05928 A24 1.93829 -0.00079 0.00000 -0.02559 -0.02575 1.91254 A25 1.40570 0.00007 0.00000 0.03743 0.03740 1.44311 A26 2.19014 0.00014 0.00000 -0.00009 -0.00013 2.19002 A27 2.08404 -0.00118 0.00000 -0.01398 -0.01384 2.07020 A28 1.54447 -0.00020 0.00000 0.03603 0.03608 1.58055 A29 2.00575 0.00104 0.00000 0.01407 0.01398 2.01972 A30 1.58348 0.00034 0.00000 -0.01259 -0.01258 1.57090 A31 1.66596 -0.00023 0.00000 -0.02693 -0.02669 1.63927 A32 2.16140 0.00001 0.00000 0.00207 0.00206 2.16347 A33 2.08455 0.00017 0.00000 0.00248 0.00247 2.08702 A34 2.03723 -0.00017 0.00000 -0.00454 -0.00454 2.03269 A35 2.12236 0.00013 0.00000 0.00262 0.00262 2.12499 A36 2.08859 -0.00000 0.00000 0.00064 0.00064 2.08923 A37 2.07214 -0.00013 0.00000 -0.00327 -0.00327 2.06887 A38 2.09599 0.00021 0.00000 -0.00277 -0.00277 2.09322 A39 2.10538 -0.00016 0.00000 0.00002 0.00002 2.10540 A40 2.08178 -0.00005 0.00000 0.00275 0.00275 2.08453 A41 2.09179 -0.00048 0.00000 0.00495 0.00495 2.09674 A42 2.09575 0.00008 0.00000 -0.00237 -0.00237 2.09338 A43 2.09563 0.00040 0.00000 -0.00258 -0.00258 2.09305 A44 2.08810 0.00024 0.00000 -0.00272 -0.00272 2.08538 A45 2.08546 -0.00007 0.00000 0.00238 0.00237 2.08783 A46 2.10962 -0.00016 0.00000 0.00034 0.00034 2.10996 A47 2.13078 0.00007 0.00000 0.00245 0.00245 2.13323 A48 2.07148 -0.00000 0.00000 -0.00114 -0.00115 2.07033 A49 2.08092 -0.00006 0.00000 -0.00131 -0.00132 2.07960 A50 2.07897 0.00028 0.00000 -0.00287 -0.00287 2.07611 A51 2.08237 -0.00009 0.00000 -0.00079 -0.00079 2.08158 A52 2.12184 -0.00019 0.00000 0.00366 0.00366 2.12550 A53 2.12599 -0.00066 0.00000 -0.00165 -0.00165 2.12435 A54 2.07942 0.00023 0.00000 -0.00053 -0.00054 2.07889 A55 2.07776 0.00043 0.00000 0.00219 0.00219 2.07995 A56 2.09641 0.00014 0.00000 -0.00155 -0.00155 2.09487 A57 2.07648 -0.00007 0.00000 0.00042 0.00042 2.07690 A58 2.11029 -0.00007 0.00000 0.00113 0.00113 2.11142 A59 1.65075 0.00080 0.00000 0.05587 0.05587 1.70663 A60 1.80004 0.00204 0.00000 0.07770 0.07770 1.87774 A61 3.31672 -0.00146 0.00000 -0.01476 -0.01475 3.30197 A62 3.18345 -0.00065 0.00000 -0.00914 -0.00914 3.17431 D1 -3.13636 -0.00010 0.00000 -0.01727 -0.01727 3.12955 D2 -1.06407 0.00002 0.00000 -0.01599 -0.01599 -1.08006 D3 1.07401 -0.00018 0.00000 -0.01756 -0.01756 1.05645 D4 0.00766 -0.00014 0.00000 -0.00315 -0.00315 0.00451 D5 -3.13844 -0.00005 0.00000 -0.00094 -0.00095 -3.13939 D6 -3.13867 0.00004 0.00000 0.00365 0.00364 -3.13503 D7 0.00467 0.00001 0.00000 0.00226 0.00226 0.00693 D8 0.00756 -0.00005 0.00000 0.00138 0.00139 0.00895 D9 -3.13229 -0.00008 0.00000 -0.00000 0.00000 -3.13229 D10 -3.13591 -0.00005 0.00000 -0.00359 -0.00359 -3.13950 D11 0.00138 -0.00003 0.00000 -0.00144 -0.00144 -0.00006 D12 0.00143 0.00003 0.00000 -0.00151 -0.00152 -0.00009 D13 3.13872 0.00005 0.00000 0.00064 0.00063 3.13935 D14 -0.00489 -0.00005 0.00000 -0.00264 -0.00264 -0.00754 D15 -3.12995 -0.00011 0.00000 0.00604 0.00606 -3.12390 D16 3.13499 -0.00001 0.00000 -0.00129 -0.00129 3.13370 D17 0.00993 -0.00008 0.00000 0.00740 0.00741 0.01734 D18 3.12360 -0.00001 0.00000 -0.00576 -0.00577 3.11783 D19 -0.00657 0.00015 0.00000 0.00384 0.00384 -0.00272 D20 -0.03492 0.00007 0.00000 -0.01459 -0.01459 -0.04951 D21 3.11810 0.00023 0.00000 -0.00500 -0.00498 3.11312 D22 -0.47217 0.00070 0.00000 0.07564 0.07564 -0.39653 D23 3.09136 0.00049 0.00000 0.08503 0.08515 -3.10668 D24 1.64785 -0.00055 0.00000 0.03884 0.03870 1.68655 D25 2.65776 0.00053 0.00000 0.06588 0.06590 2.72366 D26 -0.06189 0.00032 0.00000 0.07527 0.07540 0.01351 D27 -1.50540 -0.00071 0.00000 0.02908 0.02895 -1.47645 D28 0.01580 -0.00018 0.00000 -0.00396 -0.00396 0.01184 D29 -3.13040 -0.00009 0.00000 -0.00249 -0.00249 -3.13289 D30 -3.11489 -0.00001 0.00000 0.00518 0.00519 -3.10970 D31 0.02210 0.00008 0.00000 0.00666 0.00666 0.02876 D32 -2.98353 -0.00012 0.00000 0.02723 0.02734 -2.95619 D33 0.24928 -0.00026 0.00000 0.02647 0.02656 0.27584 D34 -1.41593 0.00015 0.00000 0.03746 0.03761 -1.37831 D35 -0.28190 0.00015 0.00000 0.02100 0.02106 -0.26084 D36 2.95091 0.00001 0.00000 0.02025 0.02027 2.97118 D37 1.28570 0.00042 0.00000 0.03123 0.03133 1.31703 D38 1.29424 0.00034 0.00000 0.05187 0.05169 1.34593 D39 -1.75613 0.00021 0.00000 0.05112 0.05090 -1.70523 D40 2.86185 0.00061 0.00000 0.06210 0.06196 2.92381 D41 -0.91194 0.00176 0.00000 -0.21284 -0.21263 -1.12456 D42 1.37292 -0.00143 0.00000 -0.24331 -0.24321 1.12972 D43 -2.87706 0.00006 0.00000 -0.23123 -0.23154 -3.10860 D44 -0.01883 0.00002 0.00000 -0.01340 -0.01338 -0.03221 D45 3.12420 0.00003 0.00000 -0.01901 -0.01901 3.10519 D46 3.03515 0.00005 0.00000 -0.01394 -0.01388 3.02127 D47 -0.10501 0.00006 0.00000 -0.01956 -0.01951 -0.12452 D48 -1.56633 0.00002 0.00000 -0.04867 -0.04872 -1.61505 D49 1.57669 0.00003 0.00000 -0.05429 -0.05435 1.52234 D50 2.80922 -0.00046 0.00000 0.33000 0.32983 3.13905 D51 -1.28304 -0.00032 0.00000 0.32839 0.32833 -0.95471 D52 0.72130 0.00085 0.00000 0.34134 0.34156 1.06286 D53 3.12663 0.00002 0.00000 -0.00575 -0.00575 3.12089 D54 -0.03011 0.00005 0.00000 -0.00613 -0.00613 -0.03623 D55 -0.01636 0.00001 0.00000 -0.00027 -0.00027 -0.01663 D56 3.11009 0.00004 0.00000 -0.00065 -0.00065 3.10943 D57 -3.12846 -0.00003 0.00000 0.00493 0.00493 -3.12353 D58 0.00980 -0.00001 0.00000 0.00180 0.00179 0.01159 D59 0.01447 -0.00002 0.00000 -0.00030 -0.00030 0.01417 D60 -3.13046 -0.00001 0.00000 -0.00343 -0.00343 -3.13389 D61 0.00713 0.00001 0.00000 0.00019 0.00019 0.00732 D62 3.13936 0.00002 0.00000 -0.00033 -0.00033 3.13902 D63 -3.11946 -0.00003 0.00000 0.00053 0.00053 -3.11892 D64 0.01277 -0.00002 0.00000 0.00001 0.00001 0.01278 D65 0.00478 -0.00001 0.00000 0.00053 0.00053 0.00531 D66 3.13928 0.00000 0.00000 0.00173 0.00173 3.14101 D67 -3.12757 -0.00003 0.00000 0.00106 0.00106 -3.12651 D68 0.00692 -0.00001 0.00000 0.00226 0.00226 0.00919 D69 -0.00667 0.00000 0.00000 -0.00107 -0.00107 -0.00775 D70 3.13436 0.00001 0.00000 0.00305 0.00305 3.13741 D71 -3.14117 -0.00001 0.00000 -0.00227 -0.00228 3.13974 D72 -0.00014 -0.00001 0.00000 0.00185 0.00185 0.00171 D73 -3.13550 -0.00007 0.00000 -0.00112 -0.00111 -3.13661 D74 0.00596 0.00006 0.00000 0.00029 0.00029 0.00625 D75 -0.00102 -0.00006 0.00000 0.00012 0.00012 -0.00090 D76 3.14044 0.00007 0.00000 0.00153 0.00152 -3.14122 D77 -0.00330 0.00001 0.00000 0.00092 0.00092 -0.00238 D78 -3.14154 -0.00000 0.00000 0.00407 0.00407 -3.13747 D79 3.13886 0.00001 0.00000 -0.00326 -0.00326 3.13560 D80 0.00062 -0.00000 0.00000 -0.00011 -0.00011 0.00051 D81 -0.01347 0.00010 0.00000 0.00291 0.00290 -0.01057 D82 3.13251 0.00007 0.00000 0.00071 0.00071 3.13321 D83 3.13272 0.00001 0.00000 0.00144 0.00144 3.13416 D84 -0.00448 -0.00002 0.00000 -0.00075 -0.00075 -0.00524 Item Value Threshold Converged? Maximum Force 0.017861 0.000450 NO RMS Force 0.002322 0.000300 NO Maximum Displacement 0.349047 0.001800 NO RMS Displacement 0.081038 0.001200 NO Predicted change in Energy=-5.024393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.040936 -0.993348 -0.305472 2 8 0 -6.334658 0.001080 0.448019 3 6 0 -4.982052 0.116716 0.268186 4 6 0 -4.229555 -0.667009 -0.608327 5 6 0 -2.855643 -0.467687 -0.705147 6 6 0 -2.196889 0.508465 0.048250 7 6 0 -0.747387 0.732224 -0.001995 8 6 0 0.153486 -0.237612 -0.412743 9 6 0 1.568056 -0.158621 -0.282970 10 6 0 2.255629 0.963563 0.261948 11 6 0 3.622856 0.981861 0.388077 12 6 0 4.379931 -0.122142 -0.033795 13 6 0 3.742946 -1.242059 -0.590131 14 6 0 2.375171 -1.251714 -0.709240 15 1 0 1.888484 -2.120996 -1.136131 16 1 0 4.334122 -2.085844 -0.915736 17 7 0 5.815534 -0.102853 0.097880 18 8 0 6.469269 -1.089705 -0.287147 19 8 0 6.369945 0.900520 0.595368 20 1 0 4.126123 1.843994 0.801948 21 1 0 1.696504 1.834341 0.574378 22 1 0 -0.222705 -1.102047 -0.950946 23 1 0 -0.392992 1.502298 0.667047 24 6 0 -2.980349 1.291587 0.913348 25 6 0 -4.344078 1.101300 1.030919 26 1 0 -4.935219 1.706754 1.707241 27 1 0 -2.501243 2.063232 1.505936 28 1 0 -2.300790 -1.079474 -1.405990 29 1 0 -4.697072 -1.428844 -1.215901 30 1 0 -8.080861 -0.914662 0.002040 31 1 0 -6.961649 -0.803435 -1.378540 32 1 0 -6.668329 -1.995518 -0.080226 33 8 0 -0.758690 2.360016 -1.425165 34 1 0 -1.111608 1.862508 -2.193182 35 1 0 0.016949 -1.301007 1.720092 36 8 0 0.112111 -1.685979 2.586938 37 1 0 0.695320 -2.412823 2.510787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433689 0.000000 3 C 2.408387 1.369399 0.000000 4 C 2.846416 2.448197 1.395977 0.000000 5 C 4.237067 3.695008 2.410502 1.391668 0.000000 6 C 5.083833 4.187886 2.821166 2.438148 1.398012 7 C 6.532876 5.652848 4.287685 3.801446 2.525659 8 C 7.234802 6.549344 5.192588 4.408366 3.032044 9 C 8.649394 7.938057 6.579020 5.828946 4.454533 10 C 9.517226 8.646041 7.287059 6.743423 5.395262 11 C 10.867333 10.005879 8.649121 8.085292 6.728096 12 C 11.457270 10.726125 9.369898 8.645822 7.274864 13 C 10.790505 10.206922 8.871785 7.993234 6.644867 14 C 9.428300 8.875239 7.546966 6.631325 5.289246 15 H 9.038591 8.639028 7.360960 6.310551 5.042412 16 H 11.443684 10.956183 9.645934 8.685860 7.372618 17 N 12.893584 12.155681 10.801162 10.085674 8.715920 18 O 13.510561 12.871318 11.528079 10.711987 9.354978 19 O 13.573872 12.737255 11.383727 10.782182 9.416730 20 H 11.574977 10.627772 9.285863 8.838063 7.507347 21 H 9.225661 8.238712 6.902688 6.540162 5.259140 22 H 6.849578 6.366315 5.061922 4.044934 2.719410 23 H 7.167231 6.132294 4.810239 4.588212 3.439245 24 C 4.816101 3.623994 2.409020 2.777069 2.393768 25 C 3.666952 2.347907 1.399349 2.413951 2.773280 26 H 3.971853 2.540353 2.145063 3.390364 3.856482 27 H 5.764781 4.479590 3.387531 3.861527 3.379355 28 H 4.866985 4.569140 3.379779 2.127565 1.083202 29 H 2.551908 2.737700 2.161592 1.080791 2.139054 30 H 1.087289 2.021560 3.276764 3.907228 5.291767 31 H 1.092624 2.092051 2.734445 2.841862 4.174383 32 H 1.092665 2.092077 2.725152 2.826914 4.154680 33 O 7.208702 6.337573 5.073128 4.677287 3.593264 34 H 6.846627 6.141752 4.907797 4.316459 3.268902 35 H 7.349239 6.607308 5.395181 4.884290 3.850713 36 O 7.746733 6.998713 5.880206 5.486172 4.596697 37 H 8.354393 7.713789 6.607600 6.085321 5.170602 6 7 8 9 10 6 C 0.000000 7 C 1.467532 0.000000 8 C 2.508667 1.385954 0.000000 9 C 3.837906 2.496763 1.422704 0.000000 10 C 4.480814 3.023456 2.513371 1.424426 0.000000 11 C 5.848847 4.394712 3.763635 2.444015 1.373154 12 C 6.607493 5.198110 4.244970 2.823130 2.403930 13 C 6.225231 4.940322 3.731568 2.449149 2.793370 14 C 4.957393 3.766506 2.460121 1.424076 2.421766 15 H 5.000709 4.046596 2.660948 2.163671 3.406453 16 H 7.093223 5.882020 4.598551 3.430117 3.873752 17 N 8.035863 6.616589 5.686623 4.264883 3.719823 18 O 8.818669 7.448547 6.374241 4.988870 4.719340 19 O 8.593235 7.144339 6.399687 4.995138 4.128286 20 H 6.506318 5.062949 4.646546 3.425087 2.136704 21 H 4.146476 2.742165 2.765555 2.173348 1.080966 22 H 2.736703 2.130809 1.085556 2.131448 3.446737 23 H 2.150502 1.079920 2.119404 2.739872 2.733045 24 C 1.405520 2.477269 3.730669 4.921612 5.286528 25 C 2.434648 3.760228 4.909677 6.186035 6.645782 26 H 3.418567 4.627001 5.845495 7.052174 7.372211 27 H 2.152855 2.668605 4.002849 4.969509 5.038315 28 H 2.155727 2.768847 2.778263 4.132446 5.264691 29 H 3.406194 4.663024 5.058855 6.460313 7.499846 30 H 6.053804 7.516122 8.272540 9.682686 10.508963 31 H 5.143904 6.547533 7.202644 8.623916 9.527418 32 H 5.126423 6.519529 7.052515 8.441169 9.407990 33 O 2.769045 2.162232 2.933383 3.614124 3.725929 34 H 2.834658 2.492288 3.030005 3.861926 4.263103 35 H 3.312148 2.771971 2.387140 2.779071 3.502306 36 O 4.073328 3.645410 3.331301 3.562158 4.125569 37 H 4.791960 4.276307 3.684041 3.694343 4.346473 11 12 13 14 15 11 C 0.000000 12 C 1.403554 0.000000 13 C 2.432516 1.403380 0.000000 14 C 2.783825 2.398171 1.372986 0.000000 15 H 3.867684 3.379034 2.123600 1.083859 0.000000 16 H 3.408320 2.153147 1.080500 2.139136 2.455800 17 N 2.463464 1.441758 2.463082 3.715835 4.584475 18 O 3.584603 2.316397 2.747334 4.118987 4.771575 19 O 2.756100 2.324186 3.591264 4.721477 5.675486 20 H 1.080666 2.151413 3.407115 3.864315 4.948163 21 H 2.114772 3.376164 3.874047 3.410572 4.313628 22 H 4.574275 4.794335 3.984493 2.613385 2.351525 23 H 4.059029 5.090264 5.120350 4.140227 4.645950 24 C 6.631300 7.554431 7.340470 6.146768 6.289008 25 C 7.993719 8.873487 8.574327 7.328924 7.343304 26 H 8.689437 9.651326 9.449019 8.248255 8.324624 27 H 6.318510 7.382222 7.369420 6.298832 6.614982 28 H 6.523600 6.887049 6.100722 4.730722 4.325229 29 H 8.809395 9.246450 8.465245 7.092580 6.622310 30 H 11.862664 12.486021 11.843152 10.485614 10.106360 31 H 10.878417 11.441327 10.742548 9.371506 8.950955 32 H 10.723459 11.206059 10.450950 9.095812 8.622629 33 O 4.938127 5.873879 5.825543 4.835104 5.212537 34 H 5.463843 6.225656 5.981204 4.904904 5.097668 35 H 4.470829 4.847830 4.384479 3.386044 3.511842 36 O 4.927239 5.246724 4.844976 4.021792 4.148009 37 H 4.959863 5.029759 4.502711 3.812958 3.848222 16 17 18 19 20 16 H 0.000000 17 N 2.674744 0.000000 18 O 2.438498 1.244786 0.000000 19 O 3.917446 1.249649 2.179379 0.000000 20 H 4.293871 2.672084 3.909354 2.442859 0.000000 21 H 4.954323 4.576700 5.663175 4.765870 2.440272 22 H 4.661949 6.209570 6.724827 7.061473 5.537517 23 H 6.142115 6.437877 7.397270 6.790037 4.534022 24 C 8.261602 8.942986 9.818707 9.363869 7.128779 25 C 9.447672 10.273182 11.111537 10.724752 8.505781 26 H 10.352994 11.020137 11.910504 11.388284 9.107486 27 H 8.354732 8.708808 9.676066 8.993277 6.668257 28 H 6.728683 8.312047 8.841145 9.116329 7.397760 29 H 9.060033 10.677039 11.210030 11.453624 9.624549 30 H 12.503830 13.920417 14.554055 14.576444 12.540354 31 H 11.377750 12.881267 13.478229 13.584226 11.606123 32 H 11.034499 12.627777 13.170413 13.373110 11.490878 33 O 6.779522 7.183718 8.089440 7.551829 5.393301 34 H 6.846701 7.556249 8.355730 8.042081 6.033652 35 H 5.118744 6.139278 6.760628 6.817059 5.255409 36 O 5.500363 6.421116 7.002097 7.058103 5.635529 37 H 5.008878 6.113483 6.551150 6.844593 5.728091 21 22 23 24 25 21 H 0.000000 22 H 3.825225 0.000000 23 H 2.117743 3.070752 0.000000 24 C 4.720427 4.099960 2.607580 0.000000 25 C 6.102000 5.076242 3.988017 1.381952 0.000000 26 H 6.728997 6.096155 4.664293 2.150383 1.083252 27 H 4.305958 4.609447 2.337328 1.084499 2.132368 28 H 5.328276 2.127442 3.821351 3.385715 3.856077 29 H 7.398059 4.494102 5.537345 3.857666 3.402121 30 H 10.172583 7.917948 8.086238 5.631451 4.368780 31 H 9.259339 6.759095 7.255900 5.049022 4.035491 32 H 9.223164 6.565250 7.223087 5.039192 4.028284 33 O 3.209748 3.535258 2.290582 3.397934 4.524569 34 H 3.942800 3.334949 2.971038 3.669969 4.628513 35 H 3.736840 2.689138 3.022495 4.044277 5.026389 36 O 4.353544 3.601347 3.755825 4.607614 5.481581 37 H 4.773934 3.813725 4.462284 5.457564 6.319383 26 27 28 29 30 26 H 0.000000 27 H 2.468165 0.000000 28 H 4.939180 4.289067 0.000000 29 H 4.293419 4.942130 2.429066 0.000000 30 H 4.435606 6.500899 5.951380 3.632876 0.000000 31 H 4.464249 6.035992 4.669107 2.354973 1.780731 32 H 4.461562 6.029425 4.655340 2.344511 1.780523 33 O 5.261380 3.422854 3.769421 5.469013 8.147062 34 H 5.464207 3.956621 3.269417 4.964235 7.816787 35 H 5.794028 4.207762 3.897869 5.555033 8.287067 36 O 6.144920 4.696251 4.704616 6.136444 8.625626 37 H 7.022789 5.591316 5.108389 6.628296 9.249846 31 32 33 34 35 31 H 0.000000 32 H 1.786818 0.000000 33 O 6.963211 7.463470 0.000000 34 H 6.480269 7.087038 0.980773 0.000000 35 H 7.651793 6.958192 4.888491 5.157052 0.000000 36 O 8.157327 7.292733 5.764143 6.077729 0.953248 37 H 8.737630 7.817341 6.354987 6.608386 1.523654 36 37 36 O 0.000000 37 H 0.935005 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.992697 -0.987656 -0.618769 2 8 0 -6.301280 -0.156548 0.322862 3 6 0 -4.949521 0.007804 0.177987 4 6 0 -4.184376 -0.576018 -0.833179 5 6 0 -2.812630 -0.346075 -0.879836 6 6 0 -2.168513 0.466620 0.057755 7 6 0 -0.721649 0.712013 0.062079 8 6 0 0.192399 -0.145795 -0.529148 9 6 0 1.605422 -0.078678 -0.377662 10 6 0 2.277356 0.919165 0.385099 11 6 0 3.643788 0.927027 0.520575 12 6 0 4.415715 -0.061591 -0.109287 13 6 0 3.794380 -1.054363 -0.882475 14 6 0 2.427268 -1.055170 -1.009346 15 1 0 1.952710 -1.826665 -1.604611 16 1 0 4.396917 -1.809184 -1.366907 17 7 0 5.850485 -0.053109 0.032233 18 8 0 6.517526 -0.935488 -0.538692 19 8 0 6.390880 0.836360 0.723927 20 1 0 4.135059 1.694311 1.101753 21 1 0 1.706588 1.703426 0.862222 22 1 0 -0.171322 -0.889013 -1.231831 23 1 0 -0.379063 1.336335 0.873919 24 6 0 -2.964568 1.051795 1.057431 25 6 0 -4.326317 0.826658 1.126288 26 1 0 -4.927225 1.277735 1.906592 27 1 0 -2.497018 1.694359 1.795433 28 1 0 -2.247841 -0.798846 -1.685651 29 1 0 -4.640402 -1.205840 -1.583829 30 1 0 -8.034621 -0.983740 -0.308001 31 1 0 -6.911769 -0.585750 -1.631561 32 1 0 -6.608819 -2.010428 -0.596558 33 8 0 -0.747418 2.591689 -1.006286 34 1 0 -1.091463 2.254235 -1.860494 35 1 0 0.060899 -1.616366 1.346636 36 8 0 0.157526 -2.166111 2.119374 37 1 0 0.749764 -2.856434 1.902711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8946775 0.0964136 0.0941049 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.7114387332 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.08D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.35D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999937 0.011217 0.000046 -0.000035 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= 27270675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2487. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2888 2423. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2487. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1294 1239. Error on total polarization charges = 0.02436 SCF Done: E(RB3LYP) = -1012.42004108 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 0.001917188 0.001631964 0.001161264 2 8 0.002425160 -0.001378252 -0.001704934 3 6 -0.004269034 -0.000430152 0.000514327 4 6 0.000141842 0.000242710 0.000185857 5 6 -0.000306587 0.000110605 -0.001181362 6 6 -0.000289020 0.000795978 0.001483985 7 6 0.000337137 0.001371360 -0.003384320 8 6 -0.000718863 -0.000588149 -0.000492034 9 6 0.001378073 -0.000162152 0.000121339 10 6 -0.000242143 0.000004571 -0.000045743 11 6 0.000814177 -0.000266786 -0.000096185 12 6 0.011331760 0.000736148 0.001288060 13 6 0.000614522 0.000176599 0.000368291 14 6 -0.000070106 -0.000129404 -0.000351464 15 1 -0.000033703 -0.000058544 -0.000105312 16 1 0.000099919 -0.000026003 -0.000100226 17 7 -0.008199821 0.002449331 0.000382583 18 8 -0.000874930 0.000337127 0.000065576 19 8 -0.003565862 -0.003548074 -0.001918095 20 1 0.000159212 0.000019310 0.000061531 21 1 -0.000303765 0.000175922 0.000128322 22 1 0.000433225 -0.000189672 0.001106810 23 1 -0.000619795 0.000306989 0.000091384 24 6 0.000499527 -0.000428144 0.000445443 25 6 -0.000696369 -0.000316197 -0.000320145 26 1 -0.000020447 0.000017294 -0.000025900 27 1 -0.000135664 -0.000190674 -0.000106515 28 1 -0.000075660 -0.000321139 0.000585308 29 1 -0.000004126 0.000009674 -0.000048271 30 1 0.000174965 0.000226711 0.000108433 31 1 0.000077883 0.000065107 0.000087315 32 1 0.000001620 0.000139616 0.000054287 33 8 -0.004963414 -0.007526648 -0.010016422 34 1 0.005014569 0.006587758 0.011732328 35 1 0.000946663 0.005235340 -0.016389798 36 8 -0.020756267 0.018513322 0.021844924 37 1 0.019778135 -0.023593448 -0.005530639 ------------------------------------------------------------------- Cartesian Forces: Max 0.023593448 RMS 0.005378856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031131282 RMS 0.003071194 Search for a saddle point. Step number 27 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06291 -0.00729 0.00014 0.00141 0.00182 Eigenvalues --- 0.00509 0.00575 0.00886 0.01166 0.01286 Eigenvalues --- 0.01421 0.01527 0.01628 0.01673 0.01723 Eigenvalues --- 0.01733 0.01893 0.02050 0.02101 0.02189 Eigenvalues --- 0.02244 0.02333 0.02474 0.02597 0.02660 Eigenvalues --- 0.02668 0.02697 0.02718 0.02868 0.03452 Eigenvalues --- 0.04360 0.05743 0.05903 0.06207 0.07202 Eigenvalues --- 0.07375 0.07645 0.08036 0.08411 0.08496 Eigenvalues --- 0.10213 0.10398 0.10645 0.10835 0.11133 Eigenvalues --- 0.11314 0.11730 0.11746 0.12073 0.12613 Eigenvalues --- 0.12703 0.13143 0.14719 0.15319 0.15471 Eigenvalues --- 0.16097 0.16743 0.16973 0.17084 0.17964 Eigenvalues --- 0.18849 0.19032 0.19288 0.19830 0.20911 Eigenvalues --- 0.23146 0.23507 0.23912 0.24987 0.27059 Eigenvalues --- 0.27788 0.28406 0.29249 0.31189 0.32378 Eigenvalues --- 0.32897 0.33058 0.33483 0.33654 0.33844 Eigenvalues --- 0.33951 0.34635 0.34667 0.34761 0.34944 Eigenvalues --- 0.35100 0.35580 0.35726 0.36073 0.36813 Eigenvalues --- 0.38473 0.38787 0.39109 0.40509 0.40914 Eigenvalues --- 0.41622 0.42836 0.43040 0.43496 0.43651 Eigenvalues --- 0.44113 0.45855 0.48076 0.48719 0.53801 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 0.84563 -0.19461 -0.18670 0.13036 -0.12069 D24 D37 D23 D36 D35 1 0.11975 0.11071 -0.11033 0.10671 0.10214 RFO step: Lambda0=5.090361402D-04 Lambda=-9.59781182D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05722873 RMS(Int)= 0.02096737 Iteration 2 RMS(Cart)= 0.02333319 RMS(Int)= 0.00169422 Iteration 3 RMS(Cart)= 0.00168429 RMS(Int)= 0.00008768 Iteration 4 RMS(Cart)= 0.00000485 RMS(Int)= 0.00008763 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70928 -0.00324 0.00000 -0.00464 -0.00464 2.70464 R2 2.05468 -0.00012 0.00000 -0.00037 -0.00037 2.05431 R3 2.06476 -0.00006 0.00000 -0.00006 -0.00006 2.06470 R4 2.06484 -0.00012 0.00000 -0.00044 -0.00044 2.06440 R5 2.58779 -0.00464 0.00000 -0.02648 -0.02648 2.56131 R6 2.63801 -0.00019 0.00000 0.00222 0.00223 2.64024 R7 2.64439 -0.00052 0.00000 -0.00010 -0.00010 2.64429 R8 2.62987 -0.00027 0.00000 -0.00209 -0.00209 2.62778 R9 2.04240 0.00002 0.00000 -0.00009 -0.00009 2.04230 R10 2.64186 0.00041 0.00000 0.00323 0.00323 2.64509 R11 2.04695 -0.00024 0.00000 -0.00039 -0.00039 2.04657 R12 2.77323 0.00057 0.00000 -0.00562 -0.00562 2.76761 R13 2.65605 -0.00005 0.00000 -0.00101 -0.00101 2.65503 R14 2.61907 0.00106 0.00000 -0.00608 -0.00608 2.61300 R15 2.04075 0.00007 0.00000 -0.00369 -0.00369 2.03707 R16 4.08603 -0.00184 0.00000 0.13407 0.13407 4.22010 R17 2.68852 0.00107 0.00000 0.00922 0.00922 2.69774 R18 2.05140 -0.00055 0.00000 -0.00179 -0.00179 2.04961 R19 4.51104 -0.00014 0.00000 -0.01221 -0.01221 4.49884 R20 2.69178 0.00001 0.00000 -0.00322 -0.00322 2.68856 R21 2.69111 0.00029 0.00000 -0.00233 -0.00233 2.68878 R22 2.59489 0.00030 0.00000 0.00013 0.00013 2.59501 R23 2.04273 0.00034 0.00000 0.00122 0.00122 2.04395 R24 2.65233 -0.00051 0.00000 0.00238 0.00238 2.65471 R25 2.04216 0.00011 0.00000 -0.00018 -0.00018 2.04198 R26 2.65200 -0.00054 0.00000 0.00158 0.00158 2.65358 R27 2.72453 -0.01273 0.00000 -0.06436 -0.06436 2.66017 R28 2.59457 0.00008 0.00000 0.00027 0.00027 2.59484 R29 2.04185 0.00010 0.00000 -0.00008 -0.00008 2.04177 R30 2.04820 0.00010 0.00000 0.00032 0.00032 2.04852 R31 2.35230 -0.00075 0.00000 0.00432 0.00432 2.35662 R32 2.36150 -0.00519 0.00000 -0.00718 -0.00718 2.35432 R33 2.61151 0.00049 0.00000 0.00133 0.00133 2.61284 R34 2.04941 -0.00025 0.00000 -0.00089 -0.00089 2.04851 R35 2.04705 0.00000 0.00000 0.00016 0.00016 2.04721 R36 1.85339 -0.01434 0.00000 -0.04646 -0.04646 1.80693 R37 1.80138 0.01679 0.00000 0.04699 0.04699 1.84837 R38 1.76690 0.03113 0.00000 0.13579 0.13579 1.90270 A1 1.84661 -0.00039 0.00000 -0.00134 -0.00134 1.84527 A2 1.93890 -0.00009 0.00000 -0.00154 -0.00154 1.93736 A3 1.93889 -0.00002 0.00000 -0.00039 -0.00039 1.93850 A4 1.91196 0.00017 0.00000 0.00128 0.00128 1.91324 A5 1.91158 0.00019 0.00000 0.00071 0.00071 1.91229 A6 1.91466 0.00013 0.00000 0.00125 0.00125 1.91591 A7 2.06706 -0.00147 0.00000 0.00027 0.00027 2.06732 A8 2.17424 -0.00023 0.00000 0.00076 0.00076 2.17501 A9 2.02434 0.00016 0.00000 0.00222 0.00222 2.02656 A10 2.08460 0.00006 0.00000 -0.00298 -0.00298 2.08162 A11 2.08914 0.00018 0.00000 0.00200 0.00200 2.09114 A12 2.11242 -0.00008 0.00000 -0.00084 -0.00084 2.11158 A13 2.08162 -0.00011 0.00000 -0.00116 -0.00116 2.08047 A14 2.12670 -0.00004 0.00000 -0.00015 -0.00018 2.12652 A15 2.05988 -0.00004 0.00000 -0.00052 -0.00053 2.05936 A16 2.09633 0.00009 0.00000 0.00085 0.00085 2.09718 A17 2.15727 -0.00043 0.00000 -0.00245 -0.00243 2.15484 A18 2.04663 -0.00019 0.00000 -0.00060 -0.00062 2.04601 A19 2.07909 0.00063 0.00000 0.00304 0.00305 2.08214 A20 2.14774 0.00023 0.00000 -0.00786 -0.00821 2.13953 A21 1.99506 -0.00057 0.00000 0.01140 0.01061 2.00567 A22 1.70334 -0.00030 0.00000 -0.01930 -0.01916 1.68419 A23 2.05928 0.00024 0.00000 0.01875 0.01841 2.07769 A24 1.91254 0.00064 0.00000 0.01314 0.01312 1.92567 A25 1.44311 -0.00028 0.00000 -0.04621 -0.04599 1.39712 A26 2.19002 0.00029 0.00000 0.00923 0.00915 2.19916 A27 2.07020 0.00018 0.00000 -0.00975 -0.00982 2.06038 A28 1.58055 -0.00039 0.00000 0.00889 0.00877 1.58932 A29 2.01972 -0.00045 0.00000 0.00141 0.00150 2.02122 A30 1.57090 0.00049 0.00000 0.01186 0.01178 1.58268 A31 1.63927 -0.00034 0.00000 -0.03308 -0.03309 1.60618 A32 2.16347 -0.00019 0.00000 -0.00308 -0.00308 2.16038 A33 2.08702 -0.00007 0.00000 -0.00163 -0.00163 2.08539 A34 2.03269 0.00026 0.00000 0.00472 0.00472 2.03741 A35 2.12499 -0.00030 0.00000 -0.00270 -0.00270 2.12228 A36 2.08923 0.00000 0.00000 -0.00207 -0.00207 2.08716 A37 2.06887 0.00030 0.00000 0.00476 0.00476 2.07363 A38 2.09322 -0.00018 0.00000 0.00197 0.00197 2.09519 A39 2.10540 0.00022 0.00000 0.00118 0.00118 2.10658 A40 2.08453 -0.00003 0.00000 -0.00314 -0.00314 2.08138 A41 2.09674 0.00066 0.00000 -0.00317 -0.00317 2.09356 A42 2.09338 -0.00043 0.00000 0.00026 0.00026 2.09364 A43 2.09305 -0.00023 0.00000 0.00291 0.00291 2.09596 A44 2.08538 -0.00023 0.00000 0.00226 0.00225 2.08764 A45 2.08783 0.00007 0.00000 -0.00195 -0.00195 2.08589 A46 2.10996 0.00016 0.00000 -0.00030 -0.00030 2.10966 A47 2.13323 -0.00022 0.00000 -0.00308 -0.00308 2.13015 A48 2.07033 0.00012 0.00000 0.00185 0.00184 2.07218 A49 2.07960 0.00010 0.00000 0.00125 0.00125 2.08085 A50 2.07611 0.00022 0.00000 0.00543 0.00543 2.08153 A51 2.08158 -0.00178 0.00000 -0.01203 -0.01203 2.06955 A52 2.12550 0.00156 0.00000 0.00660 0.00660 2.13210 A53 2.12435 0.00002 0.00000 -0.00036 -0.00039 2.12396 A54 2.07889 0.00003 0.00000 -0.00337 -0.00338 2.07551 A55 2.07995 -0.00004 0.00000 0.00376 0.00375 2.08370 A56 2.09487 -0.00003 0.00000 0.00223 0.00222 2.09708 A57 2.07690 -0.00000 0.00000 -0.00146 -0.00146 2.07544 A58 2.11142 0.00003 0.00000 -0.00077 -0.00076 2.11066 A59 1.70663 -0.00158 0.00000 -0.04638 -0.04638 1.66024 A60 1.87774 -0.00546 0.00000 -0.11611 -0.11611 1.76164 A61 3.30197 -0.00144 0.00000 -0.03362 -0.03362 3.26835 A62 3.17431 -0.00056 0.00000 -0.00334 -0.00334 3.17097 D1 3.12955 0.00008 0.00000 -0.00410 -0.00410 3.12546 D2 -1.08006 0.00001 0.00000 -0.00419 -0.00419 -1.08425 D3 1.05645 0.00010 0.00000 -0.00394 -0.00394 1.05251 D4 0.00451 -0.00001 0.00000 -0.01082 -0.01082 -0.00631 D5 -3.13939 -0.00001 0.00000 -0.00808 -0.00808 3.13572 D6 -3.13503 -0.00007 0.00000 -0.00291 -0.00291 -3.13794 D7 0.00693 -0.00006 0.00000 -0.00432 -0.00432 0.00261 D8 0.00895 -0.00007 0.00000 -0.00574 -0.00574 0.00321 D9 -3.13229 -0.00007 0.00000 -0.00715 -0.00715 -3.13943 D10 -3.13950 0.00002 0.00000 0.00086 0.00086 -3.13864 D11 -0.00006 0.00001 0.00000 0.00101 0.00101 0.00095 D12 -0.00009 0.00003 0.00000 0.00346 0.00345 0.00336 D13 3.13935 0.00002 0.00000 0.00361 0.00360 -3.14023 D14 -0.00754 -0.00000 0.00000 -0.00273 -0.00273 -0.01026 D15 -3.12390 -0.00020 0.00000 -0.01049 -0.01048 -3.13438 D16 3.13370 -0.00001 0.00000 -0.00135 -0.00134 3.13236 D17 0.01734 -0.00021 0.00000 -0.00910 -0.00910 0.00824 D18 3.11783 0.00019 0.00000 0.01254 0.01253 3.13037 D19 -0.00272 0.00012 0.00000 0.01298 0.01299 0.01026 D20 -0.04951 0.00039 0.00000 0.02043 0.02043 -0.02907 D21 3.11312 0.00032 0.00000 0.02088 0.02089 3.13401 D22 -0.39653 -0.00053 0.00000 0.05448 0.05442 -0.34211 D23 -3.10668 -0.00032 0.00000 -0.00669 -0.00674 -3.11342 D24 1.68655 0.00017 0.00000 0.05164 0.05175 1.73830 D25 2.72366 -0.00047 0.00000 0.05398 0.05391 2.77757 D26 0.01351 -0.00026 0.00000 -0.00719 -0.00724 0.00627 D27 -1.47645 0.00023 0.00000 0.05114 0.05125 -1.42521 D28 0.01184 -0.00017 0.00000 -0.01535 -0.01534 -0.00351 D29 -3.13289 -0.00003 0.00000 -0.00533 -0.00535 -3.13824 D30 -3.10970 -0.00022 0.00000 -0.01486 -0.01485 -3.12454 D31 0.02876 -0.00009 0.00000 -0.00483 -0.00485 0.02391 D32 -2.95619 0.00019 0.00000 -0.03017 -0.03027 -2.98646 D33 0.27584 -0.00006 0.00000 -0.04252 -0.04257 0.23327 D34 -1.37831 0.00053 0.00000 -0.00913 -0.00919 -1.38751 D35 -0.26084 -0.00021 0.00000 0.03110 0.03115 -0.22970 D36 2.97118 -0.00047 0.00000 0.01875 0.01884 2.99003 D37 1.31703 0.00012 0.00000 0.05214 0.05222 1.36925 D38 1.34593 -0.00011 0.00000 -0.00983 -0.00986 1.33607 D39 -1.70523 -0.00036 0.00000 -0.02219 -0.02217 -1.72739 D40 2.92381 0.00023 0.00000 0.01120 0.01121 2.93502 D41 -1.12456 -0.00025 0.00000 -0.23274 -0.23234 -1.35690 D42 1.12972 0.00014 0.00000 -0.24672 -0.24674 0.88297 D43 -3.10860 0.00032 0.00000 -0.24174 -0.24212 2.93246 D44 -0.03221 0.00002 0.00000 -0.01365 -0.01364 -0.04585 D45 3.10519 0.00009 0.00000 -0.01099 -0.01099 3.09420 D46 3.02127 0.00030 0.00000 -0.00214 -0.00211 3.01916 D47 -0.12452 0.00036 0.00000 0.00051 0.00054 -0.12398 D48 -1.61505 0.00014 0.00000 -0.03309 -0.03312 -1.64818 D49 1.52234 0.00021 0.00000 -0.03044 -0.03048 1.49187 D50 3.13905 -0.00002 0.00000 0.32546 0.32545 -2.81868 D51 -0.95471 0.00029 0.00000 0.33463 0.33480 -0.61992 D52 1.06286 -0.00011 0.00000 0.33796 0.33781 1.40066 D53 3.12089 0.00003 0.00000 0.00135 0.00135 3.12224 D54 -0.03623 0.00008 0.00000 0.00058 0.00058 -0.03565 D55 -0.01663 -0.00003 0.00000 -0.00121 -0.00121 -0.01784 D56 3.10943 0.00002 0.00000 -0.00199 -0.00199 3.10745 D57 -3.12353 -0.00002 0.00000 -0.00128 -0.00128 -3.12481 D58 0.01159 0.00001 0.00000 0.00110 0.00110 0.01269 D59 0.01417 0.00004 0.00000 0.00117 0.00117 0.01534 D60 -3.13389 0.00007 0.00000 0.00355 0.00355 -3.13034 D61 0.00732 0.00002 0.00000 0.00103 0.00103 0.00835 D62 3.13902 0.00003 0.00000 0.00167 0.00167 3.14070 D63 -3.11892 -0.00003 0.00000 0.00186 0.00186 -3.11706 D64 0.01278 -0.00002 0.00000 0.00250 0.00250 0.01528 D65 0.00531 -0.00001 0.00000 -0.00082 -0.00082 0.00449 D66 3.14101 -0.00003 0.00000 -0.00165 -0.00165 3.13937 D67 -3.12651 -0.00002 0.00000 -0.00147 -0.00147 -3.12799 D68 0.00919 -0.00004 0.00000 -0.00230 -0.00230 0.00689 D69 -0.00775 0.00002 0.00000 0.00076 0.00076 -0.00699 D70 3.13741 -0.00006 0.00000 -0.00323 -0.00323 3.13418 D71 3.13974 0.00004 0.00000 0.00160 0.00160 3.14133 D72 0.00171 -0.00004 0.00000 -0.00240 -0.00240 -0.00069 D73 -3.13661 0.00001 0.00000 0.00131 0.00131 -3.13530 D74 0.00625 -0.00000 0.00000 0.00174 0.00175 0.00800 D75 -0.00090 -0.00000 0.00000 0.00047 0.00047 -0.00043 D76 -3.14122 -0.00002 0.00000 0.00090 0.00090 -3.14032 D77 -0.00238 -0.00003 0.00000 -0.00093 -0.00093 -0.00331 D78 -3.13747 -0.00006 0.00000 -0.00332 -0.00332 -3.14079 D79 3.13560 0.00005 0.00000 0.00311 0.00312 3.13872 D80 0.00051 0.00001 0.00000 0.00072 0.00072 0.00123 D81 -0.01057 0.00009 0.00000 0.00739 0.00739 -0.00318 D82 3.13321 0.00011 0.00000 0.00724 0.00724 3.14045 D83 3.13416 -0.00004 0.00000 -0.00262 -0.00264 3.13152 D84 -0.00524 -0.00003 0.00000 -0.00278 -0.00279 -0.00803 Item Value Threshold Converged? Maximum Force 0.031131 0.000450 NO RMS Force 0.003071 0.000300 NO Maximum Displacement 0.450467 0.001800 NO RMS Displacement 0.067704 0.001200 NO Predicted change in Energy=-6.963319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.028954 -0.991875 -0.363915 2 8 0 -6.342011 0.011067 0.391493 3 6 0 -4.998178 0.117928 0.250902 4 6 0 -4.220266 -0.691467 -0.580827 5 6 0 -2.844920 -0.496736 -0.645323 6 6 0 -2.205258 0.503901 0.095472 7 6 0 -0.758804 0.731434 0.065014 8 6 0 0.137418 -0.230035 -0.364318 9 6 0 1.559353 -0.158114 -0.259814 10 6 0 2.258164 0.964210 0.265725 11 6 0 3.627647 0.976522 0.366250 12 6 0 4.374509 -0.132721 -0.064191 13 6 0 3.720031 -1.252396 -0.602525 14 6 0 2.350135 -1.257373 -0.696588 15 1 0 1.851347 -2.125331 -1.112496 16 1 0 4.301885 -2.098843 -0.937737 17 7 0 5.778462 -0.117019 0.037236 18 8 0 6.429083 -1.105960 -0.355030 19 8 0 6.329800 0.890254 0.520527 20 1 0 4.143643 1.837215 0.766985 21 1 0 1.704448 1.837932 0.581776 22 1 0 -0.254243 -1.093319 -0.891308 23 1 0 -0.409672 1.521496 0.709937 24 6 0 -3.009781 1.303888 0.924170 25 6 0 -4.377553 1.119006 1.006350 26 1 0 -4.986044 1.742441 1.650311 27 1 0 -2.543150 2.089263 1.507740 28 1 0 -2.271356 -1.136301 -1.304764 29 1 0 -4.670930 -1.471523 -1.177834 30 1 0 -8.075920 -0.905939 -0.084189 31 1 0 -6.920334 -0.816915 -1.436924 32 1 0 -6.664172 -1.990702 -0.113534 33 8 0 -0.802710 2.445407 -1.365883 34 1 0 -0.927496 1.903886 -2.144009 35 1 0 0.011360 -1.347857 1.733830 36 8 0 0.080501 -1.772319 2.612328 37 1 0 0.933697 -2.296021 2.504784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431232 0.000000 3 C 2.394517 1.355386 0.000000 4 C 2.833023 2.437368 1.397154 0.000000 5 C 4.222617 3.682730 2.411960 1.390560 0.000000 6 C 5.071136 4.176511 2.823745 2.438553 1.399721 7 C 6.516790 5.638947 4.287568 3.797826 2.522868 8 C 7.206753 6.527816 5.184007 4.387392 3.007397 9 C 8.629311 7.929967 6.583179 5.813047 4.434062 10 C 9.511744 8.653746 7.305540 6.740028 5.385707 11 C 10.861439 10.016328 8.669218 8.078916 6.714752 12 C 11.439709 10.727168 9.381331 8.628399 7.251922 13 C 10.754789 10.189657 8.866414 7.960116 6.608437 14 C 9.388742 8.851343 7.535708 6.595743 5.250695 15 H 8.983587 8.599843 7.335329 6.261240 4.992544 16 H 11.399235 10.932114 9.634216 8.644950 7.330013 17 N 12.843527 12.126326 10.781318 10.034269 8.658683 18 O 13.458523 12.841569 11.508578 10.659805 9.298525 19 O 13.519651 12.702930 11.357477 10.724678 9.351922 20 H 11.580570 10.650106 9.316393 8.841143 7.502130 21 H 9.229000 8.253432 6.927704 6.546124 5.258630 22 H 6.795965 6.318716 5.027592 3.998403 2.669837 23 H 7.161361 6.129882 4.820281 4.591722 3.440992 24 C 4.804523 3.613708 2.411123 2.777001 2.394313 25 C 3.655594 2.337664 1.399298 2.412816 2.772653 26 H 3.963215 2.533954 2.144187 3.389440 3.855938 27 H 5.754905 4.471717 3.390128 3.860996 3.378481 28 H 4.851886 4.556751 3.380643 2.126080 1.082997 29 H 2.540236 2.730086 2.162112 1.080741 2.137309 30 H 1.087092 2.018319 3.260841 3.893419 5.276900 31 H 1.092593 2.088808 2.723485 2.835314 4.163910 32 H 1.092433 2.089478 2.711950 2.806964 4.135386 33 O 7.182267 6.300654 5.062915 4.704890 3.653222 34 H 6.984409 6.271245 5.049327 4.474566 3.418415 35 H 7.354813 6.634296 5.426148 4.867766 3.813544 36 O 7.746706 7.025755 5.911205 5.464529 4.560426 37 H 8.563529 7.919886 6.789277 6.217630 5.238182 6 7 8 9 10 6 C 0.000000 7 C 1.464558 0.000000 8 C 2.497639 1.382738 0.000000 9 C 3.838852 2.504128 1.427583 0.000000 10 C 4.490324 3.032584 2.514108 1.422722 0.000000 11 C 5.858282 4.403607 3.764466 2.440736 1.373222 12 C 6.612421 5.207144 4.248821 2.822059 2.406453 13 C 6.219392 4.943800 3.733240 2.446106 2.793610 14 C 4.947833 3.768407 2.462101 1.422842 2.422795 15 H 4.982779 4.044814 2.662605 2.163855 3.407382 16 H 7.084117 5.884433 4.600439 3.427462 3.873940 17 N 8.008041 6.592153 5.656447 4.229753 3.689683 18 O 8.794683 7.430893 6.352352 4.962031 4.697607 19 O 8.554365 7.105000 6.354809 4.946228 4.080271 20 H 6.522055 5.074396 4.647925 3.422603 2.137389 21 H 4.159559 2.749361 2.761732 2.171066 1.081610 22 H 2.707638 2.121051 1.084608 2.136006 3.447367 23 H 2.153416 1.077969 2.126310 2.763795 2.761383 24 C 1.404983 2.476439 3.730682 4.941281 5.319791 25 C 2.434526 3.759212 4.907505 6.203310 6.678715 26 H 3.418228 4.626539 5.848013 7.078341 7.416285 27 H 2.149894 2.666280 4.008639 5.000548 5.085367 28 H 2.157613 2.766323 2.740064 4.089389 5.234036 29 H 3.406339 4.658586 5.032227 6.433058 7.485252 30 H 6.040248 7.499563 8.245862 9.665846 10.507768 31 H 5.130763 6.528220 7.162875 8.586309 9.503486 32 H 5.113574 6.505020 7.030254 8.426514 9.406563 33 O 2.805735 2.233181 3.007485 3.685248 3.771609 34 H 2.933924 2.506568 2.975729 3.739847 4.103442 35 H 3.320636 2.775167 2.380681 2.790410 3.542473 36 O 4.091507 3.669062 3.352954 3.611351 4.211573 37 H 4.847410 4.240580 3.624100 3.550365 4.170935 11 12 13 14 15 11 C 0.000000 12 C 1.404814 0.000000 13 C 2.432106 1.404214 0.000000 14 C 2.784232 2.400595 1.373131 0.000000 15 H 3.868258 3.381683 2.124634 1.084029 0.000000 16 H 3.407764 2.152671 1.080460 2.139054 2.456905 17 N 2.435177 1.407700 2.436290 3.686778 4.558227 18 O 3.564411 2.291955 2.724272 4.096023 4.750636 19 O 2.707929 2.282879 3.558524 4.683098 5.640662 20 H 1.080571 2.150535 3.405980 3.864608 4.948620 21 H 2.118295 3.380824 3.874955 3.410578 4.312724 22 H 4.575452 4.799189 3.987926 2.616795 2.355309 23 H 4.088405 5.120946 5.145044 4.161365 4.661846 24 C 6.668875 7.587387 7.359060 6.157566 6.287934 25 C 8.032014 8.905698 8.589697 7.335459 7.335831 26 H 8.742489 9.699263 9.478400 8.265975 8.327225 27 H 6.373376 7.433854 7.405899 6.324814 6.628728 28 H 6.484948 6.834743 6.033518 4.662909 4.244034 29 H 8.788828 9.211545 8.413515 7.040797 6.555290 30 H 11.862547 12.474432 11.812416 10.449936 10.054599 31 H 10.850242 11.398508 10.681912 9.310408 8.874660 32 H 10.721761 11.194061 10.421895 9.062862 8.574970 33 O 4.978550 5.928299 5.891659 4.909070 5.291489 34 H 5.283060 6.048525 5.825616 4.778227 5.002056 35 H 4.511158 4.873038 4.384280 3.374165 3.477296 36 O 5.018290 5.318885 4.883829 4.045409 4.139423 37 H 4.747656 4.808189 4.302113 3.651557 3.735764 16 17 18 19 20 16 H 0.000000 17 N 2.656780 0.000000 18 O 2.418747 1.247071 0.000000 19 O 3.895340 1.245851 2.182047 0.000000 20 H 4.292281 2.650320 3.891585 2.395153 0.000000 21 H 4.955180 4.551478 5.645023 4.721836 2.446217 22 H 4.665998 6.181333 6.704819 7.019791 5.538896 23 H 6.166073 6.436634 7.403124 6.771619 4.564604 24 C 8.276820 8.946443 9.825268 9.357446 7.175000 25 C 9.458683 10.276749 11.116979 10.720810 8.554759 26 H 10.378781 11.042382 11.934820 11.403989 9.172810 27 H 8.388987 8.733801 9.704655 9.007855 6.732418 28 H 6.653473 8.224322 8.752174 9.023220 7.367914 29 H 8.997922 10.606643 11.136469 11.378862 9.613884 30 H 12.464415 13.877357 14.508910 14.529858 12.552574 31 H 11.306226 12.803219 13.396305 13.502300 11.589357 32 H 10.997519 12.583822 13.125335 13.324611 11.499441 33 O 6.847657 7.200457 8.119905 7.539877 5.420833 34 H 6.695025 7.335649 8.147323 7.797150 5.847630 35 H 5.109781 6.136192 6.753445 6.812043 5.306151 36 O 5.525366 6.468220 7.039442 7.107648 5.739612 37 H 4.820220 5.857353 6.308252 6.573245 5.514285 21 22 23 24 25 21 H 0.000000 22 H 3.820821 0.000000 23 H 2.141508 3.070082 0.000000 24 C 4.756721 4.078670 2.617980 0.000000 25 C 6.139043 5.049473 3.999243 1.382655 0.000000 26 H 6.775955 6.073821 4.677212 2.150634 1.083337 27 H 4.354614 4.596015 2.347462 1.084026 2.134906 28 H 5.311508 2.059500 3.819526 3.386436 3.855350 29 H 7.395550 4.442101 5.538968 3.857556 3.401113 30 H 10.179781 7.865443 8.080498 5.618353 4.355180 31 H 9.247174 6.694092 7.243335 5.036367 4.022824 32 H 9.229068 6.519005 7.220279 5.028492 4.019086 33 O 3.232373 3.612287 2.305888 3.379138 4.490694 34 H 3.789641 3.317494 2.925640 3.756280 4.737478 35 H 3.787219 2.650789 3.075519 4.100561 5.086964 36 O 4.449074 3.584488 3.835177 4.675764 5.550961 37 H 4.624023 3.793564 4.427139 5.568546 6.489768 26 27 28 29 30 26 H 0.000000 27 H 2.471507 0.000000 28 H 4.938538 4.288160 0.000000 29 H 4.292699 4.941553 2.426199 0.000000 30 H 4.423770 6.489762 5.935978 3.620759 0.000000 31 H 4.452280 6.023010 4.661810 2.357002 1.781347 32 H 4.456862 6.021417 4.630968 2.318468 1.780619 33 O 5.204986 3.378414 3.871600 5.508251 8.110108 34 H 5.558305 3.997496 3.428270 5.132269 7.952229 35 H 5.876306 4.288407 3.806390 5.515154 8.300879 36 O 6.240905 4.797444 4.612956 6.085384 8.634177 37 H 7.216830 5.684477 5.111748 6.756724 9.476725 31 32 33 34 35 31 H 0.000000 32 H 1.787388 0.000000 33 O 6.933478 7.456821 0.000000 34 H 6.619429 7.224964 0.956188 0.000000 35 H 7.640940 6.956202 4.965862 5.147128 0.000000 36 O 8.143766 7.277955 5.864762 6.095349 0.978113 37 H 8.911264 8.042165 6.362257 6.535636 1.531042 36 37 36 O 0.000000 37 H 1.006863 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.963891 -0.989470 -0.679954 2 8 0 -6.295821 -0.137066 0.255735 3 6 0 -4.952720 0.010888 0.149616 4 6 0 -4.158299 -0.618931 -0.811771 5 6 0 -2.785399 -0.398505 -0.826431 6 6 0 -2.164478 0.453780 0.094050 7 6 0 -0.721152 0.700943 0.119595 8 6 0 0.191075 -0.152049 -0.473877 9 6 0 1.611171 -0.083288 -0.345064 10 6 0 2.290936 0.929523 0.387241 11 6 0 3.659439 0.939825 0.500532 12 6 0 4.424382 -0.059969 -0.122988 13 6 0 3.788991 -1.067235 -0.866971 14 6 0 2.419932 -1.071545 -0.972547 15 1 0 1.935929 -1.852520 -1.547820 16 1 0 4.384684 -1.828752 -1.349293 17 7 0 5.827298 -0.046078 -0.007869 18 8 0 6.494096 -0.936038 -0.572259 19 8 0 6.361476 0.859792 0.660110 20 1 0 4.160846 1.716716 1.059696 21 1 0 1.723123 1.721766 0.856091 22 1 0 -0.185160 -0.906326 -1.156437 23 1 0 -0.387187 1.360709 0.903936 24 6 0 -2.985357 1.074593 1.050464 25 6 0 -4.350934 0.860629 1.084404 26 1 0 -4.972162 1.345008 1.828092 27 1 0 -2.533444 1.742690 1.774710 28 1 0 -2.198770 -0.896267 -1.588653 29 1 0 -4.594233 -1.279091 -1.548080 30 1 0 -8.013733 -0.970382 -0.398465 31 1 0 -6.850781 -0.615565 -1.700327 32 1 0 -6.586912 -2.012892 -0.617457 33 8 0 -0.779590 2.651624 -0.966005 34 1 0 -0.891824 2.263694 -1.832728 35 1 0 0.066990 -1.644061 1.377108 36 8 0 0.136337 -2.224455 2.161353 37 1 0 0.997393 -2.708162 1.965435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8809799 0.0968511 0.0942037 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.1788074372 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.53D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002247 0.000329 -0.000387 Ang= 0.26 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= 27506352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1338. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2075 1953. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2327 272. Error on total polarization charges = 0.02463 SCF Done: E(RB3LYP) = -1012.41966103 A.U. after 15 cycles NFock= 15 Conv=0.51D-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 0.000395668 0.000943063 0.000785863 2 8 -0.005289019 -0.001502598 -0.000321420 3 6 0.004223593 0.000323709 -0.000438204 4 6 0.000332919 -0.000074207 -0.000030042 5 6 -0.000152886 0.000696862 -0.000291436 6 6 -0.000874466 0.000114321 0.000975322 7 6 0.000176802 -0.002054114 -0.002564978 8 6 0.000422540 0.001236594 0.000104632 9 6 -0.000699168 -0.000163306 -0.000300968 10 6 -0.000186775 0.000007472 0.000152836 11 6 -0.000763654 0.000285400 -0.000003157 12 6 -0.007945980 -0.001058269 -0.000984788 13 6 -0.000569806 -0.000130495 -0.000174814 14 6 0.000056714 0.000118261 -0.000321532 15 1 0.000003248 0.000100918 0.000078369 16 1 -0.000037972 0.000004681 0.000024708 17 7 0.005156426 0.000327363 0.000678237 18 8 0.000766849 0.001136047 0.000505495 19 8 0.003543536 -0.000290064 0.000046693 20 1 -0.000240079 -0.000051978 -0.000103871 21 1 0.000110337 -0.000146740 0.000125613 22 1 0.001410387 -0.000732898 0.000617396 23 1 0.000103170 0.000283269 0.000826991 24 6 -0.000444561 -0.000249077 -0.000319486 25 6 0.000843825 0.000518276 0.000597877 26 1 0.000002596 -0.000020968 0.000026841 27 1 -0.000385613 0.000148831 0.000150889 28 1 -0.000475424 0.000123721 0.000111680 29 1 0.000056461 0.000022860 -0.000047730 30 1 0.000005043 0.000001596 -0.000103206 31 1 0.000026350 -0.000076609 0.000068733 32 1 -0.000101976 0.000011068 0.000019249 33 8 0.001873648 0.005297337 0.007372457 34 1 -0.001190132 -0.005515551 -0.007193943 35 1 -0.002619417 0.000563578 0.005275215 36 8 0.032488835 -0.017180051 -0.012687427 37 1 -0.030022021 0.016981698 0.007341907 ------------------------------------------------------------------- Cartesian Forces: Max 0.032488835 RMS 0.005318580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035056555 RMS 0.002938217 Search for a saddle point. Step number 28 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06352 -0.00599 0.00017 0.00141 0.00183 Eigenvalues --- 0.00509 0.00575 0.00887 0.01168 0.01284 Eigenvalues --- 0.01421 0.01527 0.01629 0.01674 0.01723 Eigenvalues --- 0.01733 0.01893 0.02051 0.02101 0.02189 Eigenvalues --- 0.02245 0.02333 0.02475 0.02597 0.02662 Eigenvalues --- 0.02668 0.02700 0.02719 0.02868 0.03505 Eigenvalues --- 0.04380 0.05765 0.05903 0.06193 0.07161 Eigenvalues --- 0.07375 0.07630 0.08011 0.08411 0.08496 Eigenvalues --- 0.10232 0.10399 0.10638 0.10822 0.11130 Eigenvalues --- 0.11317 0.11733 0.11826 0.12170 0.12642 Eigenvalues --- 0.13116 0.13185 0.14694 0.15355 0.15469 Eigenvalues --- 0.16201 0.16742 0.16974 0.17095 0.17969 Eigenvalues --- 0.18848 0.19032 0.19289 0.19830 0.20925 Eigenvalues --- 0.23165 0.23512 0.23924 0.24988 0.27056 Eigenvalues --- 0.27787 0.28410 0.29248 0.31244 0.32419 Eigenvalues --- 0.32945 0.33059 0.33483 0.33710 0.33844 Eigenvalues --- 0.34023 0.34636 0.34666 0.34761 0.34948 Eigenvalues --- 0.35100 0.35607 0.35778 0.36076 0.36907 Eigenvalues --- 0.38502 0.39033 0.39481 0.40795 0.41328 Eigenvalues --- 0.41617 0.42965 0.43211 0.43504 0.43646 Eigenvalues --- 0.45055 0.45847 0.48075 0.48732 0.53806 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D24 1 -0.84744 0.19471 0.18696 -0.13210 -0.12152 R14 D37 D23 D36 D35 1 0.12056 -0.11330 0.10962 -0.10697 -0.10353 RFO step: Lambda0=3.444609479D-05 Lambda=-8.08371052D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06527812 RMS(Int)= 0.01794605 Iteration 2 RMS(Cart)= 0.02204167 RMS(Int)= 0.00111319 Iteration 3 RMS(Cart)= 0.00110021 RMS(Int)= 0.00013240 Iteration 4 RMS(Cart)= 0.00000310 RMS(Int)= 0.00013237 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70464 -0.00118 0.00000 -0.01466 -0.01466 2.68997 R2 2.05431 -0.00003 0.00000 0.00030 0.00030 2.05461 R3 2.06470 -0.00008 0.00000 0.00034 0.00034 2.06504 R4 2.06440 -0.00004 0.00000 0.00051 0.00051 2.06491 R5 2.56131 0.00502 0.00000 0.01655 0.01655 2.57785 R6 2.64024 0.00027 0.00000 -0.00027 -0.00027 2.63997 R7 2.64429 0.00035 0.00000 -0.00026 -0.00026 2.64403 R8 2.62778 0.00007 0.00000 -0.00034 -0.00034 2.62744 R9 2.04230 -0.00001 0.00000 0.00019 0.00019 2.04250 R10 2.64509 -0.00011 0.00000 -0.00104 -0.00104 2.64405 R11 2.04657 -0.00039 0.00000 -0.00150 -0.00150 2.04507 R12 2.76761 0.00169 0.00000 0.00530 0.00530 2.77291 R13 2.65503 0.00047 0.00000 0.00143 0.00143 2.65647 R14 2.61300 -0.00025 0.00000 0.00254 0.00254 2.61553 R15 2.03707 0.00074 0.00000 0.00465 0.00465 2.04172 R16 4.22010 -0.00030 0.00000 0.00809 0.00809 4.22819 R17 2.69774 -0.00082 0.00000 0.00152 0.00152 2.69926 R18 2.04961 -0.00023 0.00000 -0.00130 -0.00130 2.04831 R19 4.49884 -0.00023 0.00000 0.03771 0.03771 4.53654 R20 2.68856 -0.00010 0.00000 -0.00026 -0.00026 2.68830 R21 2.68878 -0.00027 0.00000 0.00002 0.00002 2.68880 R22 2.59501 -0.00006 0.00000 0.00193 0.00193 2.59694 R23 2.04395 -0.00014 0.00000 0.00008 0.00008 2.04403 R24 2.65471 0.00068 0.00000 -0.00238 -0.00238 2.65234 R25 2.04198 -0.00019 0.00000 0.00019 0.00019 2.04217 R26 2.65358 0.00063 0.00000 -0.00220 -0.00220 2.65138 R27 2.66017 0.00954 0.00000 0.04308 0.04308 2.70325 R28 2.59484 -0.00003 0.00000 0.00134 0.00134 2.59618 R29 2.04177 -0.00003 0.00000 0.00009 0.00009 2.04187 R30 2.04852 -0.00011 0.00000 -0.00021 -0.00021 2.04831 R31 2.35662 -0.00066 0.00000 -0.00511 -0.00511 2.35151 R32 2.35432 0.00135 0.00000 -0.00436 -0.00436 2.34995 R33 2.61284 -0.00055 0.00000 -0.00107 -0.00107 2.61177 R34 2.04851 0.00002 0.00000 -0.00023 -0.00023 2.04828 R35 2.04721 0.00000 0.00000 -0.00006 -0.00006 2.04715 R36 1.80693 0.00913 0.00000 0.01798 0.01798 1.82491 R37 1.84837 -0.00454 0.00000 -0.00223 -0.00223 1.84613 R38 1.90270 -0.03506 0.00000 -0.12822 -0.12822 1.77448 A1 1.84527 0.00007 0.00000 0.00269 0.00269 1.84796 A2 1.93736 0.00003 0.00000 0.00341 0.00340 1.94076 A3 1.93850 0.00005 0.00000 0.00254 0.00254 1.94104 A4 1.91324 -0.00006 0.00000 -0.00348 -0.00348 1.90976 A5 1.91229 -0.00006 0.00000 -0.00200 -0.00200 1.91029 A6 1.91591 -0.00004 0.00000 -0.00311 -0.00311 1.91280 A7 2.06732 0.00075 0.00000 0.00013 0.00013 2.06746 A8 2.17501 0.00029 0.00000 -0.00113 -0.00114 2.17387 A9 2.02656 0.00010 0.00000 0.00187 0.00187 2.02844 A10 2.08162 -0.00039 0.00000 -0.00074 -0.00074 2.08088 A11 2.09114 0.00023 0.00000 0.00166 0.00166 2.09280 A12 2.11158 -0.00005 0.00000 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-0.00034 2.08051 A50 2.08153 -0.00053 0.00000 -0.00811 -0.00811 2.07342 A51 2.06955 0.00414 0.00000 0.02181 0.02181 2.09136 A52 2.13210 -0.00360 0.00000 -0.01369 -0.01369 2.11841 A53 2.12396 0.00057 0.00000 0.00321 0.00321 2.12716 A54 2.07551 0.00016 0.00000 0.00530 0.00530 2.08081 A55 2.08370 -0.00073 0.00000 -0.00848 -0.00849 2.07521 A56 2.09708 -0.00003 0.00000 -0.00165 -0.00165 2.09543 A57 2.07544 0.00001 0.00000 0.00162 0.00162 2.07707 A58 2.11066 0.00002 0.00000 0.00002 0.00002 2.11068 A59 1.66024 -0.00076 0.00000 -0.04973 -0.04973 1.61051 A60 1.76164 0.00726 0.00000 0.10892 0.10892 1.87056 A61 3.26835 -0.00110 0.00000 -0.03931 -0.03931 3.22904 A62 3.17097 -0.00068 0.00000 -0.03250 -0.03250 3.13848 D1 3.12546 0.00015 0.00000 0.01672 0.01672 -3.14101 D2 -1.08425 0.00014 0.00000 0.01597 0.01597 -1.06828 D3 1.05251 0.00015 0.00000 0.01616 0.01616 1.06867 D4 -0.00631 0.00018 0.00000 0.00635 0.00636 0.00005 D5 3.13572 0.00013 0.00000 0.00386 0.00385 3.13958 D6 -3.13794 0.00001 0.00000 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1.75067 D25 2.77757 -0.00029 0.00000 -0.03396 -0.03408 2.74349 D26 0.00627 0.00000 0.00000 -0.00568 -0.00566 0.00060 D27 -1.42521 -0.00054 0.00000 0.01188 0.01198 -1.41322 D28 -0.00351 0.00022 0.00000 0.00694 0.00695 0.00344 D29 -3.13824 0.00008 0.00000 0.00220 0.00219 -3.13605 D30 -3.12454 0.00018 0.00000 0.00716 0.00717 -3.11737 D31 0.02391 0.00004 0.00000 0.00242 0.00241 0.02632 D32 -2.98646 0.00025 0.00000 0.03700 0.03733 -2.94913 D33 0.23327 0.00017 0.00000 0.00645 0.00647 0.23974 D34 -1.38751 0.00065 0.00000 0.05315 0.05348 -1.33403 D35 -0.22970 -0.00004 0.00000 0.00698 0.00716 -0.22254 D36 2.99003 -0.00013 0.00000 -0.02357 -0.02370 2.96632 D37 1.36925 0.00036 0.00000 0.02314 0.02331 1.39256 D38 1.33607 -0.00073 0.00000 -0.00958 -0.00977 1.32630 D39 -1.72739 -0.00081 0.00000 -0.04013 -0.04063 -1.76802 D40 2.93502 -0.00032 0.00000 0.00657 0.00638 2.94140 D41 -1.35690 -0.00167 0.00000 -0.29573 -0.29560 -1.65251 D42 0.88297 0.00156 0.00000 -0.23795 -0.23801 0.64496 D43 2.93246 0.00011 0.00000 -0.26597 -0.26603 2.66643 D44 -0.04585 0.00003 0.00000 0.00862 0.00877 -0.03708 D45 3.09420 0.00010 0.00000 0.01225 0.01241 3.10661 D46 3.01916 0.00021 0.00000 0.04029 0.04006 3.05921 D47 -0.12398 0.00028 0.00000 0.04393 0.04369 -0.08029 D48 -1.64818 0.00032 0.00000 -0.00119 -0.00112 -1.64929 D49 1.49187 0.00039 0.00000 0.00245 0.00252 1.49439 D50 -2.81868 0.00106 0.00000 0.33259 0.33269 -2.48600 D51 -0.61992 -0.00023 0.00000 0.32852 0.32874 -0.29118 D52 1.40066 -0.00070 0.00000 0.31097 0.31066 1.71132 D53 3.12224 0.00009 0.00000 0.00453 0.00454 3.12678 D54 -0.03565 0.00012 0.00000 0.00418 0.00418 -0.03148 D55 -0.01784 0.00002 0.00000 0.00099 0.00099 -0.01685 D56 3.10745 0.00005 0.00000 0.00063 0.00063 3.10808 D57 -3.12481 -0.00006 0.00000 -0.00304 -0.00303 -3.12784 D58 0.01269 -0.00007 0.00000 -0.00200 -0.00200 0.01069 D59 0.01534 0.00000 0.00000 0.00035 0.00035 0.01569 D60 -3.13034 -0.00000 0.00000 0.00138 0.00138 -3.12896 D61 0.00835 -0.00004 0.00000 -0.00153 -0.00153 0.00682 D62 3.14070 -0.00003 0.00000 0.00028 0.00028 3.14097 D63 -3.11706 -0.00007 0.00000 -0.00118 -0.00118 -3.11824 D64 0.01528 -0.00005 0.00000 0.00063 0.00063 0.01591 D65 0.00449 0.00003 0.00000 0.00077 0.00077 0.00526 D66 3.13937 0.00003 0.00000 0.00023 0.00022 3.13959 D67 -3.12799 0.00002 0.00000 -0.00099 -0.00100 -3.12898 D68 0.00689 0.00001 0.00000 -0.00153 -0.00154 0.00535 D69 -0.00699 -0.00000 0.00000 0.00054 0.00054 -0.00644 D70 3.13418 0.00000 0.00000 -0.00204 -0.00204 3.13214 D71 3.14133 -0.00000 0.00000 0.00106 0.00105 -3.14080 D72 -0.00069 0.00000 0.00000 -0.00152 -0.00153 -0.00221 D73 -3.13530 0.00005 0.00000 0.00124 0.00124 -3.13406 D74 0.00800 -0.00006 0.00000 -0.00043 -0.00043 0.00757 D75 -0.00043 0.00005 0.00000 0.00073 0.00073 0.00030 D76 -3.14032 -0.00007 0.00000 -0.00094 -0.00094 -3.14126 D77 -0.00331 -0.00001 0.00000 -0.00111 -0.00111 -0.00442 D78 -3.14079 -0.00001 0.00000 -0.00215 -0.00214 3.14025 D79 3.13872 -0.00002 0.00000 0.00151 0.00151 3.14022 D80 0.00123 -0.00001 0.00000 0.00047 0.00047 0.00170 D81 -0.00318 -0.00012 0.00000 -0.00548 -0.00548 -0.00866 D82 3.14045 -0.00011 0.00000 -0.00360 -0.00360 3.13685 D83 3.13152 0.00003 0.00000 -0.00066 -0.00068 3.13084 D84 -0.00803 0.00003 0.00000 0.00121 0.00120 -0.00683 Item Value Threshold Converged? Maximum Force 0.035057 0.000450 NO RMS Force 0.002938 0.000300 NO Maximum Displacement 0.465914 0.001800 NO RMS Displacement 0.083729 0.001200 NO Predicted change in Energy=-6.163879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.076765 -0.947066 -0.287252 2 8 0 -6.358852 0.034924 0.452050 3 6 0 -5.009155 0.123672 0.275057 4 6 0 -4.268244 -0.686982 -0.588388 5 6 0 -2.892615 -0.513750 -0.692299 6 6 0 -2.214414 0.466169 0.040830 7 6 0 -0.763275 0.675464 -0.018671 8 6 0 0.158277 -0.270441 -0.433018 9 6 0 1.576230 -0.171220 -0.292118 10 6 0 2.241555 0.955601 0.265883 11 6 0 3.609234 0.993536 0.394572 12 6 0 4.384839 -0.093688 -0.037113 13 6 0 3.766177 -1.217187 -0.605931 14 6 0 2.398226 -1.247146 -0.729392 15 1 0 1.925967 -2.117228 -1.170764 16 1 0 4.371619 -2.045999 -0.943588 17 7 0 5.808857 -0.055668 0.093475 18 8 0 6.473535 -1.029421 -0.304589 19 8 0 6.357327 0.939877 0.597924 20 1 0 4.097444 1.858492 0.820427 21 1 0 1.664229 1.812936 0.584702 22 1 0 -0.185030 -1.159110 -0.950020 23 1 0 -0.418002 1.463804 0.634505 24 6 0 -2.984264 1.270787 0.898754 25 6 0 -4.350905 1.106191 1.022726 26 1 0 -4.928737 1.732144 1.691933 27 1 0 -2.494996 2.044348 1.479329 28 1 0 -2.351036 -1.157813 -1.372771 29 1 0 -4.748177 -1.452525 -1.181541 30 1 0 -8.117922 -0.838288 0.006473 31 1 0 -6.983161 -0.778477 -1.362875 32 1 0 -6.733218 -1.955206 -0.043060 33 8 0 -0.813835 2.426847 -1.410198 34 1 0 -0.680944 1.864758 -2.184132 35 1 0 -0.027903 -1.435008 1.657954 36 8 0 -0.018323 -1.907492 2.512975 37 1 0 0.865991 -2.182754 2.667773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423471 0.000000 3 C 2.395346 1.364142 0.000000 4 C 2.836568 2.444238 1.397014 0.000000 5 C 4.225984 3.691257 2.412846 1.390382 0.000000 6 C 5.074182 4.187056 2.825375 2.438010 1.399170 7 C 6.524178 5.651756 4.291649 3.803373 2.530236 8 C 7.268074 6.584038 5.230588 4.448791 3.071541 9 C 8.687709 7.972565 6.616339 5.874663 4.499783 10 C 9.526657 8.651549 7.298287 6.767965 5.425570 11 C 10.882159 10.014238 8.663000 8.114494 6.762192 12 C 11.496051 10.755590 9.401692 8.690900 7.318952 13 C 10.850987 10.256867 8.920791 8.051917 6.696402 14 C 9.490047 8.928937 7.599826 6.691449 5.341558 15 H 9.121352 8.712262 7.430206 6.383810 5.100863 16 H 11.519720 11.019122 9.705231 8.753304 7.428326 17 N 12.922028 12.173328 10.821023 10.119855 8.748880 18 O 13.550561 12.898662 11.554990 10.750983 9.388344 19 O 13.594812 12.749173 11.400323 10.814655 9.451938 20 H 11.574155 10.620510 9.286398 8.857141 7.535038 21 H 9.207763 8.218805 6.890831 6.543697 5.273426 22 H 6.926777 6.442638 5.139896 4.126296 2.795340 23 H 7.141503 6.112993 4.796233 4.576649 3.434362 24 C 4.803545 3.621428 2.409368 2.773636 2.392576 25 C 3.655437 2.346302 1.399159 2.412051 2.773469 26 H 3.963504 2.542262 2.145038 3.389438 3.856734 27 H 5.749954 4.474647 3.385301 3.857464 3.379043 28 H 4.853378 4.562366 3.379814 2.124294 1.082205 29 H 2.545106 2.734117 2.161987 1.080844 2.136298 30 H 1.087251 2.013794 3.265262 3.898304 5.281803 31 H 1.092771 2.084547 2.719079 2.824707 4.153591 32 H 1.092703 2.084683 2.719435 2.825221 4.153256 33 O 7.201985 6.319531 5.073993 4.722737 3.672032 34 H 7.239546 6.521992 5.273746 4.682573 3.574123 35 H 7.328599 6.610281 5.399515 4.856551 3.818242 36 O 7.654103 6.944256 5.834579 5.400919 4.525245 37 H 8.564256 7.875651 6.749966 6.261014 5.310628 6 7 8 9 10 6 C 0.000000 7 C 1.467361 0.000000 8 C 2.529188 1.384080 0.000000 9 C 3.858251 2.502985 1.428386 0.000000 10 C 4.488414 3.031246 2.516285 1.422585 0.000000 11 C 5.858167 4.403496 3.767180 2.441579 1.374243 12 C 6.623417 5.205287 4.248742 2.821227 2.405510 13 C 6.246556 4.943981 3.734056 2.447120 2.793839 14 C 4.980476 3.767844 2.461537 1.422850 2.422233 15 H 5.028386 4.044561 2.660756 2.163627 3.406733 16 H 7.117296 5.884639 4.600602 3.428325 3.874222 17 N 8.040396 6.613627 5.679118 4.251725 3.711877 18 O 8.822503 7.440417 6.361999 4.971947 4.709076 19 O 8.602878 7.152138 6.399682 4.988547 4.129174 20 H 6.510445 5.072498 4.649787 3.422574 2.137067 21 H 4.141673 2.747850 2.764797 2.171044 1.081654 22 H 2.782394 2.137157 1.083920 2.123863 3.440746 23 H 2.138884 1.080432 2.116437 2.740236 2.732654 24 C 1.405742 2.475655 3.744938 4.929063 5.273429 25 C 2.436871 3.760468 4.934271 6.204154 6.637471 26 H 3.419998 4.625345 5.865448 7.062142 7.351853 27 H 2.153753 2.667715 4.006891 4.962020 5.009265 28 H 2.157371 2.777674 2.822626 4.191013 5.314471 29 H 3.405222 4.664767 5.102049 6.513904 7.533291 30 H 6.046006 7.508855 8.307290 9.721662 10.516848 31 H 5.124497 6.527465 7.219617 8.647453 9.526556 32 H 5.127347 6.523898 7.105153 8.502444 9.440064 33 O 2.812714 2.237464 3.029067 3.703035 3.782753 34 H 3.042702 2.471926 2.886134 3.580469 3.920477 35 H 3.318191 2.793910 2.400634 2.823682 3.578172 36 O 4.070453 3.692675 3.374907 3.664121 4.284131 37 H 4.838029 4.247458 3.711160 3.648515 4.184558 11 12 13 14 15 11 C 0.000000 12 C 1.403557 0.000000 13 C 2.431652 1.403048 0.000000 14 C 2.783970 2.399238 1.373838 0.000000 15 H 3.867883 3.380226 2.124967 1.083919 0.000000 16 H 3.407444 2.152531 1.080510 2.139702 2.457213 17 N 2.455572 1.430499 2.451700 3.705284 4.574403 18 O 3.575668 2.304298 2.730539 4.103170 4.755413 19 O 2.756129 2.315651 3.579978 4.713737 5.666665 20 H 1.080672 2.151506 3.406470 3.864488 4.948384 21 H 2.119105 3.379879 3.875234 3.410234 4.312349 22 H 4.564893 4.780400 3.966587 2.594155 2.328740 23 H 4.061692 5.093538 5.121889 4.140121 4.645103 24 C 6.618556 7.552570 7.350003 6.161335 6.314422 25 C 7.985680 8.881227 8.598700 7.359272 7.389246 26 H 8.667505 9.647070 9.464686 8.271843 8.366581 27 H 6.288284 7.362263 7.361264 6.297301 6.624698 28 H 6.578497 6.948982 6.165377 4.793476 4.387943 29 H 8.849501 9.304200 8.537034 7.163638 6.707172 30 H 11.875705 12.524989 11.905899 10.549788 10.193198 31 H 10.882439 11.465513 10.784883 9.414423 9.011200 32 H 10.763499 11.272820 10.540342 9.184535 8.733812 33 O 4.987496 5.938406 5.907820 4.927378 5.311541 34 H 5.080784 5.840150 5.636133 4.613188 4.866119 35 H 4.552222 4.913724 4.423536 3.408932 3.504951 36 O 5.105170 5.401914 4.952428 4.097403 4.170634 37 H 4.773012 4.905395 4.478899 3.842374 3.982739 16 17 18 19 20 16 H 0.000000 17 N 2.665064 0.000000 18 O 2.420702 1.244366 0.000000 19 O 3.903171 1.243542 2.169370 0.000000 20 H 4.293247 2.668596 3.905319 2.449578 0.000000 21 H 4.955503 4.572847 5.656788 4.773633 2.445031 22 H 4.642162 6.183296 6.691030 7.043033 5.529918 23 H 6.144067 6.432362 7.388596 6.795654 4.536474 24 C 8.276733 8.928994 9.807596 9.352290 7.106485 25 C 9.480777 10.268116 11.112655 10.717946 8.484191 26 H 10.378679 11.002149 11.900595 11.366609 9.069037 27 H 8.351758 8.676672 9.647018 8.964393 6.627892 28 H 6.794642 8.363519 8.889913 9.171670 7.449236 29 H 9.142184 10.725104 11.263875 11.498796 9.654830 30 H 12.583713 13.949023 14.596024 14.596045 12.535961 31 H 11.432998 12.894926 13.500578 13.592869 11.597423 32 H 11.141661 12.685840 13.241745 13.422173 11.514910 33 O 6.863892 7.230765 8.140880 7.594024 5.423963 34 H 6.508561 7.140942 7.943269 7.624467 5.644503 35 H 5.147537 6.198221 6.803292 6.894556 5.344819 36 O 5.589151 6.575657 7.131192 7.240432 5.829828 37 H 5.034884 5.965185 6.450555 6.647546 5.494238 21 22 23 24 25 21 H 0.000000 22 H 3.822065 0.000000 23 H 2.111885 3.073218 0.000000 24 C 4.690527 4.142230 2.587042 0.000000 25 C 6.072330 5.135935 3.968165 1.382089 0.000000 26 H 6.685783 6.151587 4.640786 2.150107 1.083303 27 H 4.260641 4.636789 2.316174 1.083904 2.129090 28 H 5.364644 2.206876 3.826049 3.385099 3.855334 29 H 7.409576 4.578429 5.527515 3.854276 3.400537 30 H 10.151543 7.996785 8.061192 5.621281 4.359379 31 H 9.235033 6.821283 7.219326 5.030469 4.021422 32 H 9.225514 6.658462 7.213230 5.034749 4.022868 33 O 3.239956 3.669638 2.294547 3.373202 4.491561 34 H 3.628907 3.303443 2.859129 3.893876 4.932340 35 H 3.816323 2.627230 3.098828 4.078943 5.054656 36 O 4.515618 3.546858 3.879952 4.637237 5.484012 37 H 4.576233 3.903962 4.368089 5.466337 6.382738 26 27 28 29 30 26 H 0.000000 27 H 2.462878 0.000000 28 H 4.938503 4.290575 0.000000 29 H 4.293202 4.938135 2.422749 0.000000 30 H 4.429311 6.488158 5.938130 3.625444 0.000000 31 H 4.455977 6.015820 4.647642 2.341447 1.779431 32 H 4.456782 6.023008 4.648385 2.342907 1.779709 33 O 5.199832 3.364815 3.900535 5.529996 8.125131 34 H 5.751975 4.091942 3.547315 5.343401 8.210593 35 H 5.835253 4.269000 3.828717 5.508541 8.278397 36 O 6.167109 4.776962 4.593755 6.018967 8.545715 37 H 7.060989 5.529649 5.265526 6.846119 9.465770 31 32 33 34 35 31 H 0.000000 32 H 1.785797 0.000000 33 O 6.952476 7.490698 0.000000 34 H 6.883247 7.470364 0.965701 0.000000 35 H 7.611310 6.937240 4.994514 5.106519 0.000000 36 O 8.050208 7.185082 5.900053 6.060672 0.976931 37 H 8.934612 8.071454 6.379662 6.505101 1.542046 36 37 36 O 0.000000 37 H 0.939012 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.016180 -0.911058 -0.614669 2 8 0 -6.311881 -0.107650 0.325953 3 6 0 -4.962017 0.027853 0.183166 4 6 0 -4.208415 -0.570080 -0.829853 5 6 0 -2.833844 -0.367793 -0.882747 6 6 0 -2.169199 0.434628 0.051085 7 6 0 -0.719726 0.663049 0.049970 8 6 0 0.213038 -0.163084 -0.552635 9 6 0 1.629132 -0.085904 -0.382314 10 6 0 2.280603 0.897858 0.412386 11 6 0 3.647067 0.917484 0.557077 12 6 0 4.435306 -0.043947 -0.094306 13 6 0 3.830531 -1.021755 -0.898473 14 6 0 2.463688 -1.034734 -1.036331 15 1 0 2.002188 -1.791748 -1.659892 16 1 0 4.445655 -1.752700 -1.403293 17 7 0 5.858094 -0.024216 0.052704 18 8 0 6.534158 -0.883053 -0.542093 19 8 0 6.394257 0.842143 0.765690 20 1 0 4.124659 1.672989 1.164505 21 1 0 1.693443 1.660954 0.905237 22 1 0 -0.118888 -0.920811 -1.253033 23 1 0 -0.385729 1.293275 0.861509 24 6 0 -2.951649 1.027645 1.057174 25 6 0 -4.317433 0.829497 1.131598 26 1 0 -4.905080 1.290611 1.916195 27 1 0 -2.473090 1.660332 1.795779 28 1 0 -2.282212 -0.844415 -1.682561 29 1 0 -4.677637 -1.192136 -1.578918 30 1 0 -8.060060 -0.876742 -0.312590 31 1 0 -6.917625 -0.512069 -1.627213 32 1 0 -6.664800 -1.945488 -0.592581 33 8 0 -0.778067 2.674497 -0.928252 34 1 0 -0.635292 2.295040 -1.804725 35 1 0 0.024983 -1.755556 1.233901 36 8 0 0.033757 -2.402443 1.965921 37 1 0 0.919628 -2.697927 2.064234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8830627 0.0960932 0.0933803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1523.4870284864 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.13D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.24D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999802 -0.019843 0.000581 0.001128 Ang= -2.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27162243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2538. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2674 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1757 611. Error on total polarization charges = 0.02465 SCF Done: E(RB3LYP) = -1012.42077725 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 -0.001223711 -0.001610631 -0.001316947 2 8 0.002596078 0.002029987 0.001437484 3 6 -0.000341774 -0.000238570 -0.000340964 4 6 -0.000925050 -0.000314593 -0.000006141 5 6 0.000758374 0.000414339 0.000168457 6 6 0.000719665 -0.001082470 -0.000776446 7 6 0.001312881 0.000670579 0.004390683 8 6 -0.002949456 0.000460827 0.000356572 9 6 0.001033556 0.000914150 -0.000327347 10 6 -0.000378846 -0.000279435 -0.000296790 11 6 0.000774995 -0.000002519 0.000164477 12 6 0.002857730 0.001062802 0.000759595 13 6 0.000359665 0.000083817 -0.000096639 14 6 -0.000300002 0.000524599 0.000323702 15 1 0.000041649 0.000017205 0.000058731 16 1 -0.000038731 0.000018632 0.000097101 17 7 -0.000424785 -0.001712293 -0.000979384 18 8 -0.000785546 -0.001433485 -0.000659251 19 8 -0.003236122 0.001996659 0.000717314 20 1 0.000240424 0.000056358 0.000000378 21 1 0.000306944 -0.000191726 0.000184444 22 1 -0.001936420 -0.000089123 -0.000826393 23 1 0.000193246 -0.000817449 -0.000584521 24 6 0.000157193 0.000055560 0.000317102 25 6 -0.000437578 -0.000279113 -0.000187463 26 1 0.000021486 0.000014978 -0.000012528 27 1 0.000404430 0.000051613 -0.000087969 28 1 0.000756069 -0.000154242 -0.000402439 29 1 -0.000051166 -0.000007104 0.000053594 30 1 -0.000091312 -0.000049942 0.000014495 31 1 -0.000027030 -0.000041135 -0.000111145 32 1 -0.000009606 -0.000165285 0.000008872 33 8 0.000639194 -0.001429382 -0.001751227 34 1 0.000056254 0.000964936 0.000159156 35 1 0.003430077 -0.003142387 0.005724111 36 8 -0.029596913 0.010143724 -0.007686084 37 1 0.026094138 -0.006439885 0.001513408 ------------------------------------------------------------------- Cartesian Forces: Max 0.029596913 RMS 0.004158783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026713013 RMS 0.002292755 Search for a saddle point. Step number 29 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06347 -0.00435 0.00017 0.00141 0.00183 Eigenvalues --- 0.00509 0.00578 0.00887 0.01167 0.01281 Eigenvalues --- 0.01421 0.01527 0.01628 0.01673 0.01723 Eigenvalues --- 0.01733 0.01894 0.02051 0.02101 0.02189 Eigenvalues --- 0.02246 0.02334 0.02476 0.02597 0.02666 Eigenvalues --- 0.02677 0.02700 0.02721 0.02868 0.03642 Eigenvalues --- 0.04391 0.05765 0.05906 0.06170 0.07153 Eigenvalues --- 0.07375 0.07608 0.08007 0.08411 0.08495 Eigenvalues --- 0.10245 0.10399 0.10645 0.10829 0.11131 Eigenvalues --- 0.11320 0.11733 0.11841 0.12178 0.12641 Eigenvalues --- 0.13094 0.13590 0.14709 0.15372 0.15471 Eigenvalues --- 0.16213 0.16744 0.16974 0.17107 0.17971 Eigenvalues --- 0.18848 0.19034 0.19289 0.19830 0.20924 Eigenvalues --- 0.23175 0.23529 0.23932 0.24987 0.27049 Eigenvalues --- 0.27788 0.28413 0.29254 0.31263 0.32424 Eigenvalues --- 0.33011 0.33060 0.33483 0.33792 0.33846 Eigenvalues --- 0.34256 0.34637 0.34679 0.34764 0.34991 Eigenvalues --- 0.35103 0.35609 0.35873 0.36087 0.36965 Eigenvalues --- 0.38513 0.39050 0.39790 0.40809 0.41510 Eigenvalues --- 0.41841 0.42983 0.43311 0.43504 0.43644 Eigenvalues --- 0.45635 0.46031 0.48083 0.48742 0.53809 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D24 1 0.84787 -0.19410 -0.18892 0.13168 0.12106 R14 D37 D23 D36 D35 1 -0.12025 0.11413 -0.10894 0.10618 0.10376 RFO step: Lambda0=1.281321940D-05 Lambda=-5.60823700D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05429772 RMS(Int)= 0.01950418 Iteration 2 RMS(Cart)= 0.02724669 RMS(Int)= 0.00104979 Iteration 3 RMS(Cart)= 0.00102678 RMS(Int)= 0.00021265 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00021265 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68997 0.00269 0.00000 0.01300 0.01300 2.70297 R2 2.05461 0.00009 0.00000 0.00003 0.00003 2.05463 R3 2.06504 0.00009 0.00000 -0.00034 -0.00034 2.06470 R4 2.06491 0.00016 0.00000 0.00014 0.00014 2.06505 R5 2.57785 -0.00123 0.00000 0.00383 0.00383 2.58168 R6 2.63997 -0.00029 0.00000 -0.00132 -0.00132 2.63865 R7 2.64403 0.00012 0.00000 0.00025 0.00025 2.64427 R8 2.62744 0.00039 0.00000 0.00185 0.00185 2.62929 R9 2.04250 -0.00000 0.00000 -0.00014 -0.00014 2.04236 R10 2.64405 -0.00046 0.00000 -0.00111 -0.00111 2.64293 R11 2.04507 0.00072 0.00000 0.00265 0.00265 2.04772 R12 2.77291 -0.00213 0.00000 -0.00975 -0.00975 2.76316 R13 2.65647 -0.00056 0.00000 -0.00100 -0.00100 2.65547 R14 2.61553 -0.00407 0.00000 -0.01923 -0.01923 2.59630 R15 2.04172 -0.00089 0.00000 -0.00461 -0.00461 2.03711 R16 4.22819 0.00061 0.00000 0.02701 0.02701 4.25520 R17 2.69926 0.00051 0.00000 0.00547 0.00547 2.70473 R18 2.04831 0.00108 0.00000 0.00408 0.00408 2.05239 R19 4.53654 -0.00066 0.00000 0.05093 0.05093 4.58747 R20 2.68830 -0.00027 0.00000 -0.00146 -0.00146 2.68683 R21 2.68880 -0.00048 0.00000 -0.00242 -0.00242 2.68637 R22 2.59694 -0.00020 0.00000 -0.00063 -0.00063 2.59632 R23 2.04403 -0.00026 0.00000 -0.00234 -0.00234 2.04169 R24 2.65234 -0.00086 0.00000 -0.00069 -0.00069 2.65165 R25 2.04217 0.00015 0.00000 -0.00030 -0.00030 2.04188 R26 2.65138 -0.00047 0.00000 -0.00132 -0.00132 2.65005 R27 2.70325 -0.00454 0.00000 -0.01166 -0.01166 2.69160 R28 2.59618 -0.00005 0.00000 0.00053 0.00053 2.59671 R29 2.04187 -0.00007 0.00000 -0.00022 -0.00022 2.04165 R30 2.04831 -0.00006 0.00000 -0.00029 -0.00029 2.04802 R31 2.35151 0.00091 0.00000 0.00030 0.00030 2.35181 R32 2.34995 0.00046 0.00000 -0.00035 -0.00035 2.34960 R33 2.61177 0.00014 0.00000 -0.00031 -0.00031 2.61146 R34 2.04828 0.00017 0.00000 0.00099 0.00099 2.04928 R35 2.04715 -0.00001 0.00000 -0.00008 -0.00008 2.04707 R36 1.82491 -0.00068 0.00000 0.00959 0.00959 1.83450 R37 1.84613 -0.00723 0.00000 -0.02597 -0.02597 1.82017 R38 1.77448 0.02671 0.00000 0.09230 0.09230 1.86677 A1 1.84796 0.00004 0.00000 -0.00176 -0.00176 1.84621 A2 1.94076 0.00010 0.00000 -0.00015 -0.00015 1.94061 A3 1.94104 0.00005 0.00000 -0.00196 -0.00196 1.93907 A4 1.90976 -0.00004 0.00000 0.00106 0.00106 1.91082 A5 1.91029 -0.00009 0.00000 0.00120 0.00120 1.91149 A6 1.91280 -0.00006 0.00000 0.00157 0.00157 1.91436 A7 2.06746 0.00004 0.00000 -0.00109 -0.00109 2.06637 A8 2.17387 0.00001 0.00000 0.00085 0.00085 2.17472 A9 2.02844 -0.00055 0.00000 -0.00558 -0.00558 2.02286 A10 2.08088 0.00055 0.00000 0.00473 0.00473 2.08560 A11 2.09280 -0.00065 0.00000 -0.00426 -0.00426 2.08854 A12 2.11144 0.00026 0.00000 0.00108 0.00108 2.11252 A13 2.07894 0.00039 0.00000 0.00318 0.00318 2.08212 A14 2.12666 -0.00011 0.00000 -0.00080 -0.00080 2.12586 A15 2.05779 0.00054 0.00000 0.00433 0.00433 2.06212 A16 2.09868 -0.00043 0.00000 -0.00353 -0.00353 2.09515 A17 2.16278 -0.00223 0.00000 -0.00601 -0.00603 2.15675 A18 2.04339 0.00093 0.00000 0.00485 0.00484 2.04823 A19 2.07682 0.00130 0.00000 0.00098 0.00097 2.07778 A20 2.18111 -0.00378 0.00000 -0.03170 -0.03256 2.14855 A21 1.97751 0.00221 0.00000 0.02796 0.02782 2.00533 A22 1.68557 0.00270 0.00000 0.00881 0.00685 1.69242 A23 2.05654 0.00154 0.00000 0.01704 0.01751 2.07404 A24 1.94315 -0.00172 0.00000 -0.05137 -0.05210 1.89105 A25 1.38174 0.00038 0.00000 0.02899 0.02950 1.41124 A26 2.19439 -0.00042 0.00000 0.00451 0.00437 2.19877 A27 2.08543 -0.00112 0.00000 -0.02320 -0.02317 2.06226 A28 1.58994 -0.00039 0.00000 0.01709 0.01704 1.60698 A29 2.00250 0.00153 0.00000 0.01879 0.01889 2.02139 A30 1.59557 0.00053 0.00000 0.00800 0.00793 1.60350 A31 1.56396 0.00020 0.00000 -0.03040 -0.03033 1.53363 A32 2.16275 -0.00019 0.00000 0.00346 0.00346 2.16621 A33 2.08363 0.00010 0.00000 -0.00300 -0.00301 2.08063 A34 2.03680 0.00009 0.00000 -0.00045 -0.00046 2.03634 A35 2.12240 -0.00000 0.00000 0.00073 0.00072 2.12312 A36 2.08727 0.00023 0.00000 0.00405 0.00405 2.09132 A37 2.07340 -0.00022 0.00000 -0.00471 -0.00471 2.06870 A38 2.09414 -0.00031 0.00000 -0.00087 -0.00088 2.09326 A39 2.10436 0.00035 0.00000 0.00235 0.00236 2.10671 A40 2.08467 -0.00004 0.00000 -0.00148 -0.00147 2.08319 A41 2.09591 0.00065 0.00000 0.00103 0.00102 2.09693 A42 2.09605 -0.00152 0.00000 -0.00483 -0.00483 2.09121 A43 2.09121 0.00087 0.00000 0.00383 0.00383 2.09503 A44 2.08627 -0.00042 0.00000 -0.00150 -0.00151 2.08476 A45 2.08730 0.00021 0.00000 0.00089 0.00089 2.08819 A46 2.10961 0.00022 0.00000 0.00062 0.00062 2.11023 A47 2.13073 0.00000 0.00000 0.00122 0.00121 2.13194 A48 2.07194 0.00002 0.00000 -0.00066 -0.00066 2.07129 A49 2.08051 -0.00002 0.00000 -0.00055 -0.00055 2.07996 A50 2.07342 0.00065 0.00000 0.00580 0.00580 2.07922 A51 2.09136 -0.00484 0.00000 -0.02400 -0.02400 2.06735 A52 2.11841 0.00419 0.00000 0.01820 0.01820 2.13661 A53 2.12716 -0.00076 0.00000 -0.00386 -0.00385 2.12331 A54 2.08081 -0.00001 0.00000 -0.00265 -0.00265 2.07816 A55 2.07521 0.00077 0.00000 0.00651 0.00650 2.08172 A56 2.09543 0.00004 0.00000 -0.00064 -0.00064 2.09479 A57 2.07707 0.00000 0.00000 -0.00061 -0.00061 2.07645 A58 2.11068 -0.00004 0.00000 0.00126 0.00126 2.11194 A59 1.61051 0.00124 0.00000 0.02646 0.02646 1.63697 A60 1.87056 -0.00593 0.00000 -0.07446 -0.07446 1.79610 A61 3.22904 -0.00054 0.00000 -0.04280 -0.04280 3.18624 A62 3.13848 -0.00054 0.00000 -0.01827 -0.01827 3.12021 D1 -3.14101 -0.00003 0.00000 0.00775 0.00775 -3.13326 D2 -1.06828 -0.00000 0.00000 0.00789 0.00789 -1.06039 D3 1.06867 0.00002 0.00000 0.00841 0.00841 1.07708 D4 0.00005 0.00002 0.00000 0.01251 0.01252 0.01257 D5 3.13958 0.00009 0.00000 0.01459 0.01459 -3.12902 D6 -3.13995 0.00008 0.00000 0.00449 0.00449 -3.13546 D7 0.00128 0.00005 0.00000 0.00364 0.00364 0.00493 D8 0.00376 0.00000 0.00000 0.00237 0.00236 0.00612 D9 -3.13819 -0.00002 0.00000 0.00151 0.00151 -3.13668 D10 -3.13471 -0.00012 0.00000 -0.00620 -0.00620 -3.14091 D11 0.00303 -0.00006 0.00000 -0.00389 -0.00389 -0.00086 D12 0.00493 -0.00006 0.00000 -0.00424 -0.00424 0.00069 D13 -3.14051 0.00001 0.00000 -0.00193 -0.00193 3.14074 D14 -0.00913 0.00006 0.00000 0.00201 0.00201 -0.00711 D15 -3.13903 0.00001 0.00000 0.00198 0.00198 -3.13705 D16 3.13281 0.00009 0.00000 0.00285 0.00285 3.13566 D17 0.00291 0.00003 0.00000 0.00282 0.00282 0.00573 D18 3.12519 -0.00017 0.00000 -0.01412 -0.01412 3.11107 D19 0.00549 -0.00007 0.00000 -0.00432 -0.00432 0.00117 D20 -0.02837 -0.00010 0.00000 -0.01404 -0.01403 -0.04240 D21 3.13513 -0.00001 0.00000 -0.00423 -0.00423 3.13089 D22 -0.37581 0.00082 0.00000 0.02597 0.02601 -0.34980 D23 -3.11869 0.00041 0.00000 -0.01677 -0.01665 -3.13535 D24 1.75067 -0.00123 0.00000 -0.05340 -0.05360 1.69707 D25 2.74349 0.00072 0.00000 0.01603 0.01610 2.75959 D26 0.00060 0.00031 0.00000 -0.02670 -0.02656 -0.02596 D27 -1.41322 -0.00134 0.00000 -0.06334 -0.06351 -1.47673 D28 0.00344 0.00002 0.00000 0.00240 0.00239 0.00583 D29 -3.13605 -0.00000 0.00000 0.00339 0.00337 -3.13268 D30 -3.11737 0.00016 0.00000 0.01180 0.01182 -3.10555 D31 0.02632 0.00014 0.00000 0.01279 0.01281 0.03913 D32 -2.94913 -0.00061 0.00000 -0.02337 -0.02291 -2.97204 D33 0.23974 -0.00028 0.00000 -0.02670 -0.02622 0.21352 D34 -1.33403 -0.00026 0.00000 -0.00096 -0.00045 -1.33448 D35 -0.22254 -0.00012 0.00000 0.02266 0.02284 -0.19970 D36 2.96632 0.00021 0.00000 0.01933 0.01954 2.98586 D37 1.39256 0.00023 0.00000 0.04508 0.04530 1.43786 D38 1.32630 0.00002 0.00000 0.03702 0.03631 1.36260 D39 -1.76802 0.00036 0.00000 0.03369 0.03300 -1.73502 D40 2.94140 0.00037 0.00000 0.05943 0.05877 3.00017 D41 -1.65251 0.00173 0.00000 -0.26143 -0.26132 -1.91383 D42 0.64496 -0.00193 0.00000 -0.31924 -0.31897 0.32599 D43 2.66643 -0.00011 0.00000 -0.28983 -0.29021 2.37621 D44 -0.03708 0.00013 0.00000 0.01075 0.01075 -0.02633 D45 3.10661 0.00009 0.00000 0.00400 0.00400 3.11060 D46 3.05921 -0.00025 0.00000 0.01296 0.01299 3.07220 D47 -0.08029 -0.00028 0.00000 0.00621 0.00624 -0.07405 D48 -1.64929 0.00026 0.00000 -0.01634 -0.01636 -1.66566 D49 1.49439 0.00022 0.00000 -0.02309 -0.02311 1.47127 D50 -2.48600 -0.00024 0.00000 0.29285 0.29269 -2.19331 D51 -0.29118 -0.00064 0.00000 0.29859 0.29883 0.00765 D52 1.71132 0.00089 0.00000 0.31740 0.31733 2.02865 D53 3.12678 0.00001 0.00000 0.00260 0.00259 3.12936 D54 -0.03148 0.00009 0.00000 0.00810 0.00810 -0.02337 D55 -0.01685 0.00005 0.00000 0.00918 0.00918 -0.00768 D56 3.10808 0.00012 0.00000 0.01468 0.01469 3.12277 D57 -3.12784 -0.00003 0.00000 -0.00280 -0.00280 -3.13064 D58 0.01069 -0.00002 0.00000 -0.00172 -0.00173 0.00897 D59 0.01569 -0.00006 0.00000 -0.00907 -0.00906 0.00663 D60 -3.12896 -0.00006 0.00000 -0.00799 -0.00799 -3.13694 D61 0.00682 -0.00001 0.00000 -0.00304 -0.00304 0.00377 D62 3.14097 -0.00001 0.00000 -0.00188 -0.00189 3.13909 D63 -3.11824 -0.00008 0.00000 -0.00858 -0.00857 -3.12681 D64 0.01591 -0.00009 0.00000 -0.00742 -0.00742 0.00850 D65 0.00526 -0.00003 0.00000 -0.00370 -0.00370 0.00156 D66 3.13959 -0.00000 0.00000 -0.00054 -0.00055 3.13904 D67 -3.12898 -0.00002 0.00000 -0.00486 -0.00486 -3.13384 D68 0.00535 0.00000 0.00000 -0.00170 -0.00170 0.00365 D69 -0.00644 0.00001 0.00000 0.00384 0.00384 -0.00260 D70 3.13214 0.00006 0.00000 0.00645 0.00645 3.13859 D71 -3.14080 -0.00000 0.00000 0.00072 0.00072 -3.14008 D72 -0.00221 0.00004 0.00000 0.00333 0.00333 0.00111 D73 -3.13406 -0.00007 0.00000 -0.00678 -0.00678 -3.14084 D74 0.00757 0.00003 0.00000 -0.00598 -0.00598 0.00159 D75 0.00030 -0.00005 0.00000 -0.00364 -0.00364 -0.00334 D76 -3.14126 0.00005 0.00000 -0.00284 -0.00284 3.13908 D77 -0.00442 0.00003 0.00000 0.00276 0.00276 -0.00166 D78 3.14025 0.00002 0.00000 0.00168 0.00168 -3.14126 D79 3.14022 -0.00002 0.00000 0.00011 0.00011 3.14033 D80 0.00170 -0.00002 0.00000 -0.00097 -0.00097 0.00073 D81 -0.00866 0.00005 0.00000 0.00184 0.00185 -0.00681 D82 3.13685 -0.00002 0.00000 -0.00050 -0.00050 3.13635 D83 3.13084 0.00006 0.00000 0.00085 0.00085 3.13170 D84 -0.00683 -0.00000 0.00000 -0.00150 -0.00150 -0.00833 Item Value Threshold Converged? Maximum Force 0.026713 0.000450 NO RMS Force 0.002293 0.000300 NO Maximum Displacement 0.555485 0.001800 NO RMS Displacement 0.074191 0.001200 NO Predicted change in Energy=-4.159226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.040933 -1.018856 -0.300933 2 8 0 -6.348398 -0.006726 0.435202 3 6 0 -4.997878 0.110618 0.265669 4 6 0 -4.234583 -0.682996 -0.592968 5 6 0 -2.861028 -0.479017 -0.680295 6 6 0 -2.214056 0.511297 0.065850 7 6 0 -0.769452 0.734922 0.032073 8 6 0 0.126908 -0.214020 -0.396477 9 6 0 1.551190 -0.140694 -0.275606 10 6 0 2.247764 0.962289 0.289865 11 6 0 3.617707 0.973117 0.393653 12 6 0 4.363660 -0.121591 -0.069068 13 6 0 3.714072 -1.226035 -0.638997 14 6 0 2.343443 -1.227174 -0.736856 15 1 0 1.846014 -2.083148 -1.177792 16 1 0 4.296554 -2.063356 -0.995169 17 7 0 5.783961 -0.106390 0.036921 18 8 0 6.432965 -1.083752 -0.378291 19 8 0 6.329433 0.888879 0.544694 20 1 0 4.131749 1.820514 0.823994 21 1 0 1.696900 1.822971 0.640689 22 1 0 -0.259737 -1.089270 -0.910297 23 1 0 -0.418657 1.532115 0.667286 24 6 0 -3.006902 1.300251 0.916480 25 6 0 -4.371119 1.106859 1.022430 26 1 0 -4.971544 1.718125 1.685227 27 1 0 -2.535116 2.081910 1.501643 28 1 0 -2.293126 -1.105914 -1.357564 29 1 0 -4.693529 -1.456471 -1.192271 30 1 0 -8.087277 -0.924387 -0.020958 31 1 0 -6.936528 -0.865292 -1.377631 32 1 0 -6.680210 -2.015391 -0.034551 33 8 0 -0.788516 2.418489 -1.463134 34 1 0 -0.386995 1.883839 -2.166937 35 1 0 -0.064835 -1.459368 1.678496 36 8 0 -0.096303 -1.968492 2.495527 37 1 0 0.854131 -2.020775 2.759718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430352 0.000000 3 C 2.402254 1.366169 0.000000 4 C 2.841424 2.445954 1.396316 0.000000 5 C 4.231660 3.691767 2.410112 1.391361 0.000000 6 C 5.076873 4.183007 2.819598 2.437807 1.398581 7 C 6.520591 5.642446 4.280643 3.795826 2.521073 8 C 7.213518 6.531788 5.177573 4.391031 3.013062 9 C 8.636920 7.932634 6.576201 5.819791 4.443636 10 C 9.515980 8.651827 7.295564 6.745901 5.396140 11 C 10.865405 10.014243 8.659595 8.085455 6.725777 12 C 11.442185 10.724536 9.370398 8.632464 7.259303 13 C 10.762311 10.192836 8.860199 7.967316 6.617528 14 C 9.396805 8.855016 7.529258 6.602065 5.258275 15 H 8.993299 8.605909 7.330418 6.267065 4.997698 16 H 11.406645 10.935753 9.628205 8.651442 7.337592 17 N 12.861751 12.139304 10.786448 10.054872 8.682689 18 O 13.474277 12.852432 11.511098 10.677232 9.318542 19 O 13.532230 12.709898 11.357443 10.740740 9.372104 20 H 11.582587 10.645349 9.305136 8.847082 7.513299 21 H 9.236469 8.253293 6.920465 6.556239 5.274359 22 H 6.808884 6.328828 5.027186 4.008136 2.681795 23 H 7.162363 6.130557 4.811571 4.588709 3.438867 24 C 4.809757 3.620140 2.408893 2.778291 2.395154 25 C 3.660309 2.344043 1.399289 2.414898 2.773923 26 H 3.964628 2.536415 2.144742 3.390968 3.857124 27 H 5.759029 4.476696 3.388040 3.862678 3.380150 28 H 4.864743 4.568091 3.380904 2.129019 1.083608 29 H 2.548783 2.736607 2.161940 1.080768 2.139064 30 H 1.087265 2.018386 3.270746 3.902399 5.286469 31 H 1.092593 2.090310 2.722351 2.819474 4.152732 32 H 1.092778 2.089378 2.727689 2.840457 4.166962 33 O 7.229023 6.355914 5.102329 4.717179 3.647422 34 H 7.495499 6.773750 5.506553 4.885689 3.730152 35 H 7.264857 6.568037 5.366176 4.811351 3.787306 36 O 7.546515 6.868927 5.772383 5.321340 4.466328 37 H 8.526633 7.831743 6.708884 6.239004 5.292742 6 7 8 9 10 6 C 0.000000 7 C 1.462200 0.000000 8 C 2.493982 1.373903 0.000000 9 C 3.836504 2.499350 1.431280 0.000000 10 C 4.490147 3.036733 2.520476 1.421811 0.000000 11 C 5.859198 4.408474 3.770846 2.441102 1.373912 12 C 6.609471 5.205064 4.250389 2.820109 2.404297 13 C 6.217542 4.939400 3.735067 2.447054 2.793135 14 C 4.943422 3.759147 2.460765 1.421568 2.420136 15 H 4.976139 4.030627 2.656955 2.161940 3.404424 16 H 7.081147 5.877925 4.600480 3.428035 3.873419 17 N 8.021886 6.607197 5.674651 4.244432 3.702802 18 O 8.804114 7.439811 6.365777 4.973091 4.706233 19 O 8.565225 7.119035 6.369734 4.956261 4.090275 20 H 6.523655 5.082069 4.654850 3.422681 2.138047 21 H 4.164914 2.763541 2.773071 2.171822 1.080418 22 H 2.708144 2.115549 1.086079 2.140580 3.454974 23 H 2.151105 1.077993 2.116181 2.750933 2.752626 24 C 1.405213 2.471428 3.719898 4.926824 5.302677 25 C 2.433652 3.753818 4.897987 6.189914 6.660868 26 H 3.417975 4.621383 5.836171 7.060179 7.391666 27 H 2.152070 2.663002 3.995063 4.979606 5.059437 28 H 2.155860 2.764299 2.752404 4.108654 5.254633 29 H 3.406283 4.658283 5.041189 6.447329 7.498578 30 H 6.046771 7.503778 8.253392 9.673627 10.510434 31 H 5.126438 6.525394 7.160932 8.589578 9.511667 32 H 5.132325 6.519641 7.050729 8.445622 9.417034 33 O 2.829725 2.251756 2.984270 3.665224 3.796383 34 H 3.194896 2.510364 2.792783 3.381187 3.718478 35 H 3.332161 2.832332 2.427585 2.858138 3.625028 36 O 4.066640 3.718896 3.389938 3.705975 4.353053 37 H 4.804382 4.203562 3.708744 3.637827 4.115951 11 12 13 14 15 11 C 0.000000 12 C 1.403190 0.000000 13 C 2.431444 1.402348 0.000000 14 C 2.782639 2.397818 1.374118 0.000000 15 H 3.866405 3.378685 2.124755 1.083767 0.000000 16 H 3.407319 2.152351 1.080394 2.140226 2.457415 17 N 2.446477 1.424331 2.448450 3.700277 4.570615 18 O 3.571034 2.302910 2.735068 4.107716 4.762155 19 O 2.717236 2.293909 3.565683 4.691287 5.648092 20 H 1.080515 2.150143 3.405327 3.862990 4.946747 21 H 2.114894 3.375898 3.873372 3.408670 4.311249 22 H 4.581299 4.797903 3.985407 2.612594 2.343829 23 H 4.084065 5.113465 5.137432 4.149035 4.647921 24 C 6.653256 7.570874 7.346640 6.143907 6.275679 25 C 8.014649 8.888016 8.577473 7.323124 7.325972 26 H 8.717708 9.675130 9.460973 8.249261 8.314183 27 H 6.349354 7.410511 7.387637 6.305653 6.612214 28 H 6.505926 6.851417 6.051214 4.679503 4.256733 29 H 8.803107 9.223674 8.428936 7.055420 6.569517 30 H 11.865036 12.476884 11.821370 10.459642 10.067336 31 H 10.858594 11.399986 10.682274 9.309103 8.868830 32 H 10.731338 11.205121 10.441720 9.085198 8.602795 33 O 4.995154 5.911036 5.851072 4.860813 5.223686 34 H 4.839801 5.567003 5.368860 4.379363 4.658510 35 H 4.596620 4.945220 4.439072 3.418720 3.492682 36 O 5.183127 5.466211 4.989532 4.117063 4.156802 37 H 4.711581 4.891393 4.512442 3.882509 4.060998 16 17 18 19 20 16 H 0.000000 17 N 2.665953 0.000000 18 O 2.429901 1.244526 0.000000 19 O 3.901213 1.243356 2.180342 0.000000 20 H 4.291964 2.657488 3.895618 2.403283 0.000000 21 H 4.953561 4.559719 5.649573 4.726744 2.441741 22 H 4.660025 6.195931 6.713816 7.031873 5.546148 23 H 6.158277 6.446280 7.408152 6.779787 4.562228 24 C 8.264909 8.946035 9.821965 9.352786 7.158182 25 C 9.447197 10.274671 11.112563 10.713430 8.535072 26 H 10.362517 11.032980 11.923567 11.388615 9.144515 27 H 8.371918 8.725888 9.694434 8.995517 6.706313 28 H 6.668726 8.257298 8.780896 9.052420 7.389329 29 H 9.012699 10.635386 11.162453 11.402781 9.627538 30 H 12.474197 13.895456 14.525513 14.541301 12.552013 31 H 11.303263 12.821377 13.408570 13.518808 11.600321 32 H 11.018821 12.609716 13.150721 13.342455 11.504335 33 O 6.794399 7.198793 8.098911 7.552237 5.458712 34 H 6.236105 6.848262 7.649686 7.311176 5.419291 35 H 5.151214 6.223643 6.825897 6.905537 5.394360 36 O 5.611697 6.640005 7.188389 7.297972 5.918362 37 H 5.094238 5.948253 6.469042 6.584174 5.407893 21 22 23 24 25 21 H 0.000000 22 H 3.836032 0.000000 23 H 2.135623 3.063607 0.000000 24 C 4.740786 4.073554 2.610531 0.000000 25 C 6.122042 5.045977 3.991106 1.381924 0.000000 26 H 6.750570 6.067894 4.669002 2.150676 1.083261 27 H 4.326460 4.588157 2.340476 1.084430 2.133372 28 H 5.337761 2.082065 3.817440 3.386795 3.857304 29 H 7.412966 4.457898 5.537520 3.858893 3.402868 30 H 10.184099 7.879625 8.081820 5.624768 4.361702 31 H 9.264796 6.696872 7.239605 5.039293 4.028771 32 H 9.239315 6.545769 7.230796 5.038961 4.024618 33 O 3.310288 3.590211 2.336909 3.440096 4.553400 34 H 3.497011 3.230281 2.856139 4.088025 5.162268 35 H 3.867105 2.622367 3.177532 4.105109 5.055693 36 O 4.585978 3.521275 3.962402 4.652919 5.468259 37 H 4.469331 3.946823 4.315239 5.416116 6.332733 26 27 28 29 30 26 H 0.000000 27 H 2.470267 0.000000 28 H 4.940414 4.289037 0.000000 29 H 4.293640 4.943284 2.431491 0.000000 30 H 4.427384 6.494815 5.949088 3.629409 0.000000 31 H 4.462769 6.028983 4.649676 2.326992 1.779966 32 H 4.451553 6.027401 4.671618 2.366349 1.780537 33 O 5.282084 3.457428 3.833590 5.507977 8.156385 34 H 5.990385 4.255836 3.636900 5.536595 8.472644 35 H 5.845708 4.321367 3.782574 5.446662 8.217903 36 O 6.165688 4.831291 4.518449 5.915785 8.442661 37 H 7.005169 5.468251 5.262528 6.834705 9.427779 31 32 33 34 35 31 H 0.000000 32 H 1.786698 0.000000 33 O 6.970551 7.510805 0.000000 34 H 7.146825 7.704259 0.970777 0.000000 35 H 7.544071 6.856156 5.042949 5.105700 0.000000 36 O 7.937700 7.053462 5.949434 6.055041 0.963191 37 H 8.896469 8.035811 6.343330 6.407677 1.526013 36 37 36 O 0.000000 37 H 0.987854 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.968040 -0.965150 -0.667434 2 8 0 -6.292999 -0.135775 0.282495 3 6 0 -4.941929 0.025441 0.159870 4 6 0 -4.162061 -0.553702 -0.843174 5 6 0 -2.789655 -0.325984 -0.866219 6 6 0 -2.160072 0.479589 0.088090 7 6 0 -0.717379 0.715136 0.122491 8 6 0 0.192449 -0.109542 -0.493732 9 6 0 1.614607 -0.054868 -0.341933 10 6 0 2.294636 0.900826 0.461656 11 6 0 3.663235 0.897943 0.582325 12 6 0 4.424418 -0.062394 -0.101268 13 6 0 3.791430 -1.018203 -0.908941 14 6 0 2.421991 -1.007184 -1.021697 15 1 0 1.937419 -1.748091 -1.646835 16 1 0 4.385584 -1.752168 -1.433849 17 7 0 5.843304 -0.061150 0.023139 18 8 0 6.505929 -0.918200 -0.589427 19 8 0 6.373882 0.801185 0.744803 20 1 0 4.164612 1.632939 1.195443 21 1 0 1.731933 1.658974 0.986898 22 1 0 -0.180393 -0.852390 -1.192826 23 1 0 -0.380931 1.354805 0.922301 24 6 0 -2.969359 1.055751 1.081929 25 6 0 -4.332727 0.834311 1.125589 26 1 0 -4.945930 1.279979 1.899421 27 1 0 -2.511254 1.692157 1.831005 28 1 0 -2.208668 -0.783926 -1.658020 29 1 0 -4.607256 -1.178915 -1.604075 30 1 0 -8.018147 -0.942067 -0.386564 31 1 0 -6.853670 -0.576923 -1.682303 32 1 0 -6.600722 -1.993388 -0.623089 33 8 0 -0.736545 2.687119 -0.964395 34 1 0 -0.322517 2.323853 -1.763786 35 1 0 -0.009486 -1.783601 1.252670 36 8 0 -0.044792 -2.460765 1.936730 37 1 0 0.903236 -2.563518 2.194681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8709746 0.0968467 0.0939932 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1525.0919581476 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.04D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.79D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.004177 0.000901 0.001148 Ang= -0.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27597267. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2558 467. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 5.33D-15 for 2782 1954. Error on total polarization charges = 0.02485 SCF Done: E(RB3LYP) = -1012.42129638 A.U. after 15 cycles NFock= 15 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 0.000559298 0.000619826 0.000393695 2 8 0.001614909 -0.000641427 -0.001040394 3 6 -0.002709340 0.000235879 0.001045134 4 6 0.000915804 0.000088069 -0.000004758 5 6 -0.000733403 -0.000270646 -0.000410944 6 6 -0.001405509 0.000817953 0.001653863 7 6 -0.000862486 0.000740711 -0.000781009 8 6 0.003874434 -0.003827870 0.000419562 9 6 -0.001065248 -0.001076439 -0.000575212 10 6 -0.000287395 -0.000118115 -0.000233365 11 6 -0.000155750 -0.000201961 -0.000096873 12 6 -0.000086460 -0.000745132 -0.000341983 13 6 -0.000235593 0.000109168 0.000044318 14 6 0.000170707 -0.000183233 -0.000383677 15 1 -0.000007985 -0.000030259 -0.000032259 16 1 0.000056249 -0.000051681 -0.000022021 17 7 -0.003000705 0.000196629 -0.000077120 18 8 0.000576552 0.000925632 0.000453958 19 8 0.003271114 -0.000166901 0.000163252 20 1 -0.000182385 -0.000025448 -0.000013328 21 1 -0.000588084 0.000455108 0.000270570 22 1 0.001937403 0.000340197 0.000063672 23 1 -0.000224664 0.000728829 0.000606349 24 6 0.000276011 0.000055790 -0.000509667 25 6 -0.000531948 -0.000221294 -0.000291047 26 1 -0.000018797 -0.000025525 -0.000019617 27 1 -0.000176528 -0.000205738 0.000120757 28 1 -0.000795130 0.000315043 0.000208121 29 1 0.000034245 -0.000027314 -0.000004453 30 1 0.000063257 0.000027215 0.000063163 31 1 -0.000015146 0.000097503 0.000059121 32 1 0.000092099 0.000105173 -0.000028566 33 8 0.001888556 -0.001429309 -0.004829189 34 1 -0.002136254 0.002843707 0.004456620 35 1 -0.001714520 0.004764405 -0.006910645 36 8 0.022121239 -0.004307378 0.010672630 37 1 -0.020518546 0.000088832 -0.004088656 ------------------------------------------------------------------- Cartesian Forces: Max 0.022121239 RMS 0.003394134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020835796 RMS 0.001886822 Search for a saddle point. Step number 30 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06347 -0.00314 0.00017 0.00141 0.00182 Eigenvalues --- 0.00509 0.00578 0.00890 0.01167 0.01297 Eigenvalues --- 0.01421 0.01527 0.01629 0.01674 0.01723 Eigenvalues --- 0.01733 0.01894 0.02051 0.02101 0.02190 Eigenvalues --- 0.02249 0.02336 0.02476 0.02597 0.02666 Eigenvalues --- 0.02680 0.02700 0.02723 0.02868 0.03684 Eigenvalues --- 0.04396 0.05767 0.05923 0.06164 0.07147 Eigenvalues --- 0.07375 0.07598 0.08026 0.08411 0.08495 Eigenvalues --- 0.10244 0.10401 0.10649 0.10836 0.11132 Eigenvalues --- 0.11320 0.11733 0.11847 0.12169 0.12639 Eigenvalues --- 0.13078 0.13803 0.14683 0.15384 0.15470 Eigenvalues --- 0.16217 0.16742 0.16978 0.17129 0.17971 Eigenvalues --- 0.18848 0.19037 0.19291 0.19830 0.20932 Eigenvalues --- 0.23177 0.23535 0.23951 0.24991 0.27069 Eigenvalues --- 0.27793 0.28420 0.29301 0.31299 0.32425 Eigenvalues --- 0.33024 0.33063 0.33483 0.33819 0.33850 Eigenvalues --- 0.34416 0.34637 0.34693 0.34768 0.35028 Eigenvalues --- 0.35108 0.35609 0.35964 0.36106 0.36997 Eigenvalues --- 0.38515 0.39052 0.40051 0.40820 0.41534 Eigenvalues --- 0.42211 0.42999 0.43393 0.43509 0.43648 Eigenvalues --- 0.45693 0.46355 0.48087 0.48747 0.53815 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D24 1 0.84777 -0.19459 -0.18779 0.13287 0.12231 R14 D37 D23 D36 D35 1 -0.12061 0.11413 -0.10980 0.10645 0.10399 RFO step: Lambda0=8.938633129D-08 Lambda=-4.05977557D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05708306 RMS(Int)= 0.01842180 Iteration 2 RMS(Cart)= 0.01873765 RMS(Int)= 0.00109635 Iteration 3 RMS(Cart)= 0.00103573 RMS(Int)= 0.00007806 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00007805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70297 -0.00119 0.00000 0.00597 0.00597 2.70895 R2 2.05463 -0.00004 0.00000 -0.00035 -0.00035 2.05428 R3 2.06470 -0.00005 0.00000 -0.00054 -0.00054 2.06416 R4 2.06505 -0.00007 0.00000 -0.00064 -0.00064 2.06441 R5 2.58168 -0.00237 0.00000 -0.01809 -0.01809 2.56360 R6 2.63865 0.00015 0.00000 0.00363 0.00364 2.64229 R7 2.64427 -0.00060 0.00000 -0.00156 -0.00156 2.64271 R8 2.62929 -0.00060 0.00000 -0.00374 -0.00374 2.62555 R9 2.04236 0.00001 0.00000 0.00014 0.00014 2.04249 R10 2.64293 0.00051 0.00000 0.00263 0.00262 2.64556 R11 2.04772 -0.00073 0.00000 -0.00167 -0.00167 2.04606 R12 2.76316 0.00268 0.00000 0.00741 0.00741 2.77057 R13 2.65547 0.00022 0.00000 -0.00152 -0.00152 2.65395 R14 2.59630 0.00557 0.00000 0.03060 0.03060 2.62690 R15 2.03711 0.00082 0.00000 0.00232 0.00232 2.03944 R16 4.25520 0.00131 0.00000 0.04692 0.04692 4.30212 R17 2.70473 -0.00165 0.00000 0.00145 0.00145 2.70618 R18 2.05239 -0.00099 0.00000 -0.00242 -0.00242 2.04997 R19 4.58747 -0.00055 0.00000 -0.03348 -0.03348 4.55399 R20 2.68683 -0.00025 0.00000 -0.00230 -0.00230 2.68453 R21 2.68637 0.00011 0.00000 -0.00165 -0.00165 2.68472 R22 2.59632 0.00023 0.00000 0.00151 0.00151 2.59783 R23 2.04169 0.00075 0.00000 0.00219 0.00219 2.04389 R24 2.65165 0.00030 0.00000 -0.00081 -0.00081 2.65084 R25 2.04188 -0.00011 0.00000 0.00008 0.00008 2.04195 R26 2.65005 0.00033 0.00000 -0.00013 -0.00013 2.64992 R27 2.69160 0.00089 0.00000 -0.00613 -0.00613 2.68547 R28 2.59671 0.00002 0.00000 0.00075 0.00075 2.59745 R29 2.04165 0.00008 0.00000 0.00016 0.00016 2.04181 R30 2.04802 0.00004 0.00000 0.00020 0.00020 2.04822 R31 2.35181 -0.00058 0.00000 -0.00040 -0.00040 2.35142 R32 2.34960 0.00137 0.00000 -0.00036 -0.00036 2.34924 R33 2.61146 0.00058 0.00000 0.00332 0.00332 2.61478 R34 2.04928 -0.00016 0.00000 -0.00077 -0.00077 2.04850 R35 2.04707 -0.00002 0.00000 0.00002 0.00002 2.04708 R36 1.83450 -0.00567 0.00000 -0.02974 -0.02974 1.80476 R37 1.82017 0.00776 0.00000 0.04271 0.04271 1.86287 R38 1.86677 -0.02084 0.00000 -0.07503 -0.07503 1.79174 A1 1.84621 -0.00007 0.00000 -0.00047 -0.00048 1.84573 A2 1.94061 -0.00008 0.00000 -0.00369 -0.00369 1.93692 A3 1.93907 -0.00010 0.00000 -0.00231 -0.00231 1.93677 A4 1.91082 0.00007 0.00000 0.00293 0.00293 1.91375 A5 1.91149 0.00010 0.00000 0.00155 0.00155 1.91304 A6 1.91436 0.00008 0.00000 0.00204 0.00204 1.91640 A7 2.06637 -0.00043 0.00000 0.00229 0.00229 2.06866 A8 2.17472 -0.00024 0.00000 -0.00114 -0.00114 2.17358 A9 2.02286 0.00061 0.00000 0.00665 0.00665 2.02950 A10 2.08560 -0.00037 0.00000 -0.00550 -0.00551 2.08010 A11 2.08854 0.00048 0.00000 0.00422 0.00421 2.09276 A12 2.11252 -0.00020 0.00000 -0.00174 -0.00174 2.11078 A13 2.08212 -0.00028 0.00000 -0.00247 -0.00247 2.07965 A14 2.12586 0.00027 0.00000 0.00067 0.00067 2.12652 A15 2.06212 -0.00061 0.00000 -0.00137 -0.00136 2.06076 A16 2.09515 0.00034 0.00000 0.00069 0.00070 2.09585 A17 2.15675 0.00116 0.00000 -0.00139 -0.00138 2.15537 A18 2.04823 -0.00086 0.00000 -0.00326 -0.00327 2.04496 A19 2.07778 -0.00029 0.00000 0.00474 0.00474 2.08252 A20 2.14855 0.00265 0.00000 0.01488 0.01486 2.16341 A21 2.00533 -0.00173 0.00000 -0.00930 -0.00930 1.99603 A22 1.69242 -0.00113 0.00000 -0.00448 -0.00458 1.68784 A23 2.07404 -0.00090 0.00000 -0.00683 -0.00681 2.06723 A24 1.89105 0.00040 0.00000 0.00653 0.00649 1.89755 A25 1.41124 -0.00006 0.00000 -0.00317 -0.00316 1.40808 A26 2.19877 -0.00065 0.00000 -0.00609 -0.00670 2.19207 A27 2.06226 0.00161 0.00000 0.01117 0.01097 2.07324 A28 1.60698 -0.00038 0.00000 0.01020 0.01026 1.61724 A29 2.02139 -0.00097 0.00000 -0.00668 -0.00671 2.01468 A30 1.60350 0.00043 0.00000 0.03782 0.03798 1.64148 A31 1.53363 0.00017 0.00000 -0.01191 -0.01187 1.52176 A32 2.16621 -0.00140 0.00000 -0.00402 -0.00402 2.16219 A33 2.08063 0.00108 0.00000 0.00279 0.00279 2.08341 A34 2.03634 0.00032 0.00000 0.00123 0.00123 2.03757 A35 2.12312 -0.00009 0.00000 -0.00033 -0.00033 2.12278 A36 2.09132 -0.00019 0.00000 0.00117 0.00117 2.09249 A37 2.06870 0.00028 0.00000 -0.00080 -0.00080 2.06789 A38 2.09326 0.00009 0.00000 0.00037 0.00037 2.09363 A39 2.10671 -0.00020 0.00000 -0.00161 -0.00161 2.10510 A40 2.08319 0.00011 0.00000 0.00124 0.00124 2.08444 A41 2.09693 -0.00032 0.00000 -0.00132 -0.00132 2.09561 A42 2.09121 0.00101 0.00000 0.00363 0.00363 2.09485 A43 2.09503 -0.00069 0.00000 -0.00231 -0.00231 2.09272 A44 2.08476 0.00030 0.00000 0.00132 0.00132 2.08608 A45 2.08819 -0.00017 0.00000 -0.00077 -0.00077 2.08742 A46 2.11023 -0.00013 0.00000 -0.00055 -0.00055 2.10968 A47 2.13194 -0.00030 0.00000 -0.00125 -0.00125 2.13069 A48 2.07129 0.00016 0.00000 0.00123 0.00123 2.07251 A49 2.07996 0.00014 0.00000 0.00003 0.00003 2.07998 A50 2.07922 -0.00072 0.00000 -0.00352 -0.00352 2.07570 A51 2.06735 0.00386 0.00000 0.01641 0.01641 2.08376 A52 2.13661 -0.00314 0.00000 -0.01289 -0.01289 2.12372 A53 2.12331 0.00047 0.00000 0.00184 0.00184 2.12515 A54 2.07816 -0.00008 0.00000 0.00459 0.00459 2.08274 A55 2.08172 -0.00039 0.00000 -0.00643 -0.00643 2.07529 A56 2.09479 -0.00000 0.00000 0.00204 0.00204 2.09683 A57 2.07645 -0.00003 0.00000 0.00012 0.00011 2.07657 A58 2.11194 0.00004 0.00000 -0.00215 -0.00215 2.10978 A59 1.63697 -0.00081 0.00000 -0.05357 -0.05357 1.58340 A60 1.79610 0.00346 0.00000 0.04030 0.04030 1.83640 A61 3.18624 -0.00010 0.00000 -0.04190 -0.04189 3.14435 A62 3.12021 -0.00048 0.00000 -0.03060 -0.03058 3.08963 D1 -3.13326 -0.00012 0.00000 -0.01991 -0.01991 3.13001 D2 -1.06039 -0.00012 0.00000 -0.01866 -0.01866 -1.07905 D3 1.07708 -0.00014 0.00000 -0.02026 -0.02026 1.05682 D4 0.01257 -0.00011 0.00000 -0.00778 -0.00778 0.00479 D5 -3.12902 -0.00017 0.00000 -0.00913 -0.00914 -3.13815 D6 -3.13546 -0.00004 0.00000 0.00006 0.00006 -3.13540 D7 0.00493 -0.00001 0.00000 0.00224 0.00224 0.00717 D8 0.00612 0.00001 0.00000 0.00145 0.00146 0.00758 D9 -3.13668 0.00004 0.00000 0.00364 0.00364 -3.13304 D10 -3.14091 0.00002 0.00000 -0.00304 -0.00303 3.13924 D11 -0.00086 0.00003 0.00000 -0.00181 -0.00181 -0.00267 D12 0.00069 -0.00003 0.00000 -0.00431 -0.00431 -0.00362 D13 3.14074 -0.00001 0.00000 -0.00309 -0.00309 3.13766 D14 -0.00711 0.00005 0.00000 0.00437 0.00438 -0.00274 D15 -3.13705 0.00010 0.00000 0.00446 0.00446 -3.13258 D16 3.13566 0.00002 0.00000 0.00223 0.00223 3.13790 D17 0.00573 0.00007 0.00000 0.00232 0.00232 0.00805 D18 3.11107 0.00008 0.00000 -0.00361 -0.00361 3.10746 D19 0.00117 -0.00009 0.00000 -0.00709 -0.00708 -0.00591 D20 -0.04240 0.00002 0.00000 -0.00371 -0.00372 -0.04612 D21 3.13089 -0.00015 0.00000 -0.00719 -0.00719 3.12371 D22 -0.34980 -0.00054 0.00000 -0.04977 -0.04977 -0.39957 D23 -3.13535 -0.00036 0.00000 -0.04406 -0.04405 3.10379 D24 1.69707 0.00033 0.00000 -0.03791 -0.03792 1.65914 D25 2.75959 -0.00038 0.00000 -0.04637 -0.04637 2.71322 D26 -0.02596 -0.00019 0.00000 -0.04066 -0.04065 -0.06661 D27 -1.47673 0.00050 0.00000 -0.03451 -0.03452 -1.51126 D28 0.00583 0.00007 0.00000 0.00414 0.00414 0.00998 D29 -3.13268 -0.00001 0.00000 0.00283 0.00283 -3.12985 D30 -3.10555 -0.00012 0.00000 0.00093 0.00093 -3.10462 D31 0.03913 -0.00020 0.00000 -0.00038 -0.00038 0.03874 D32 -2.97204 0.00009 0.00000 -0.00496 -0.00497 -2.97701 D33 0.21352 0.00031 0.00000 0.04101 0.04112 0.25464 D34 -1.33448 0.00028 0.00000 0.04881 0.04878 -1.28570 D35 -0.19970 -0.00022 0.00000 -0.01112 -0.01114 -0.21084 D36 2.98586 -0.00000 0.00000 0.03485 0.03495 3.02081 D37 1.43786 -0.00003 0.00000 0.04265 0.04261 1.48047 D38 1.36260 -0.00037 0.00000 -0.01354 -0.01361 1.34900 D39 -1.73502 -0.00015 0.00000 0.03243 0.03248 -1.70254 D40 3.00017 -0.00017 0.00000 0.04023 0.04014 3.04031 D41 -1.91383 -0.00153 0.00000 -0.32461 -0.32459 -2.23842 D42 0.32599 0.00106 0.00000 -0.30735 -0.30736 0.01863 D43 2.37621 0.00009 0.00000 -0.31553 -0.31554 2.06068 D44 -0.02633 0.00005 0.00000 0.03568 0.03553 0.00921 D45 3.11060 0.00015 0.00000 0.03496 0.03482 -3.13776 D46 3.07220 -0.00011 0.00000 -0.00895 -0.00880 3.06341 D47 -0.07405 -0.00001 0.00000 -0.00966 -0.00951 -0.08356 D48 -1.66566 0.00026 0.00000 -0.00405 -0.00407 -1.66973 D49 1.47127 0.00036 0.00000 -0.00477 -0.00478 1.46649 D50 -2.19331 0.00073 0.00000 0.28041 0.27998 -1.91333 D51 0.00765 0.00010 0.00000 0.27863 0.27920 0.28686 D52 2.02865 -0.00088 0.00000 0.27028 0.27014 2.29878 D53 3.12936 0.00004 0.00000 0.00164 0.00164 3.13100 D54 -0.02337 0.00010 0.00000 0.00533 0.00534 -0.01804 D55 -0.00768 -0.00006 0.00000 0.00233 0.00233 -0.00535 D56 3.12277 0.00000 0.00000 0.00603 0.00603 3.12880 D57 -3.13064 -0.00004 0.00000 -0.00168 -0.00168 -3.13232 D58 0.00897 -0.00004 0.00000 -0.00089 -0.00089 0.00808 D59 0.00663 0.00005 0.00000 -0.00236 -0.00236 0.00427 D60 -3.13694 0.00004 0.00000 -0.00156 -0.00157 -3.13851 D61 0.00377 0.00003 0.00000 -0.00026 -0.00026 0.00352 D62 3.13909 0.00003 0.00000 -0.00047 -0.00047 3.13861 D63 -3.12681 -0.00003 0.00000 -0.00392 -0.00392 -3.13073 D64 0.00850 -0.00003 0.00000 -0.00414 -0.00413 0.00436 D65 0.00156 0.00001 0.00000 -0.00193 -0.00193 -0.00038 D66 3.13904 -0.00000 0.00000 -0.00105 -0.00105 3.13799 D67 -3.13384 0.00001 0.00000 -0.00171 -0.00171 -3.13555 D68 0.00365 -0.00000 0.00000 -0.00083 -0.00083 0.00282 D69 -0.00260 -0.00001 0.00000 0.00191 0.00191 -0.00069 D70 3.13859 -0.00001 0.00000 0.00251 0.00251 3.14110 D71 -3.14008 -0.00001 0.00000 0.00102 0.00102 -3.13906 D72 0.00111 -0.00001 0.00000 0.00162 0.00162 0.00273 D73 -3.14084 0.00003 0.00000 0.00029 0.00029 -3.14055 D74 0.00159 0.00001 0.00000 0.00084 0.00084 0.00243 D75 -0.00334 0.00002 0.00000 0.00117 0.00117 -0.00217 D76 3.13908 -0.00000 0.00000 0.00172 0.00172 3.14080 D77 -0.00166 -0.00001 0.00000 0.00029 0.00029 -0.00137 D78 -3.14126 -0.00001 0.00000 -0.00050 -0.00050 3.14142 D79 3.14033 -0.00001 0.00000 -0.00032 -0.00032 3.14002 D80 0.00073 -0.00001 0.00000 -0.00111 -0.00111 -0.00038 D81 -0.00681 -0.00001 0.00000 0.00146 0.00146 -0.00535 D82 3.13635 -0.00003 0.00000 0.00020 0.00021 3.13656 D83 3.13170 0.00007 0.00000 0.00279 0.00279 3.13448 D84 -0.00833 0.00005 0.00000 0.00154 0.00154 -0.00679 Item Value Threshold Converged? Maximum Force 0.020836 0.000450 NO RMS Force 0.001887 0.000300 NO Maximum Displacement 0.461916 0.001800 NO RMS Displacement 0.070455 0.001200 NO Predicted change in Energy=-2.948462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.054430 -1.000456 -0.283171 2 8 0 -6.346090 -0.004525 0.466051 3 6 0 -5.006606 0.111337 0.285178 4 6 0 -4.254385 -0.674616 -0.593181 5 6 0 -2.882894 -0.478186 -0.697136 6 6 0 -2.217183 0.496316 0.055918 7 6 0 -0.767117 0.706800 0.005753 8 6 0 0.144653 -0.262369 -0.396424 9 6 0 1.568785 -0.166088 -0.280929 10 6 0 2.244177 0.950498 0.280466 11 6 0 3.614776 0.988752 0.379609 12 6 0 4.380987 -0.091011 -0.083827 13 6 0 3.750286 -1.209375 -0.647623 14 6 0 2.379256 -1.238384 -0.741025 15 1 0 1.897672 -2.105546 -1.177930 16 1 0 4.347861 -2.036632 -1.002570 17 7 0 5.798150 -0.051152 0.013924 18 8 0 6.457827 -1.019665 -0.404562 19 8 0 6.347378 0.945386 0.514647 20 1 0 4.111796 1.847726 0.807082 21 1 0 1.677419 1.800342 0.635938 22 1 0 -0.222291 -1.141624 -0.915125 23 1 0 -0.414069 1.521822 0.618795 24 6 0 -2.996245 1.279774 0.922881 25 6 0 -4.362258 1.094661 1.042534 26 1 0 -4.948774 1.704166 1.719273 27 1 0 -2.518340 2.052208 1.514534 28 1 0 -2.330743 -1.097542 -1.392711 29 1 0 -4.724411 -1.437282 -1.197855 30 1 0 -8.093099 -0.920158 0.027412 31 1 0 -6.976267 -0.811685 -1.356201 32 1 0 -6.679902 -2.001043 -0.055184 33 8 0 -0.793871 2.373246 -1.545076 34 1 0 -0.149471 1.907590 -2.074240 35 1 0 -0.108108 -1.509817 1.649902 36 8 0 -0.204436 -2.062589 2.460424 37 1 0 0.609696 -1.953800 2.934070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433513 0.000000 3 C 2.398476 1.356597 0.000000 4 C 2.835935 2.438487 1.398239 0.000000 5 C 4.224435 3.683895 2.413014 1.389382 0.000000 6 C 5.074866 4.179345 2.825182 2.437746 1.399970 7 C 6.521388 5.642942 4.290212 3.798430 2.524828 8 C 7.237706 6.552868 5.209578 4.422691 3.050089 9 C 8.663487 7.951687 6.605544 5.853667 4.481972 10 C 9.517773 8.645183 7.299183 6.755410 5.411441 11 C 10.873279 10.010640 8.666430 8.101655 6.747666 12 C 11.473256 10.741509 9.397022 8.670046 7.300001 13 C 10.812880 10.228819 8.904918 8.022699 6.673542 14 C 9.447787 8.894442 7.577982 6.659196 5.316959 15 H 9.064323 8.664674 7.397589 6.343288 5.072798 16 H 11.471854 10.983938 9.683911 8.719021 7.403098 17 N 12.891015 12.152743 10.809382 10.090132 8.720578 18 O 13.512816 12.873568 11.540717 10.719428 9.360976 19 O 13.565812 12.729053 11.386889 10.781886 9.417690 20 H 11.575207 10.626124 9.296919 8.849630 7.523180 21 H 9.215987 8.225758 6.903040 6.543887 5.269272 22 H 6.862756 6.379777 5.089235 4.071797 2.750723 23 H 7.160295 6.127147 4.815824 4.587074 3.439011 24 C 4.808625 3.616570 2.411112 2.775067 2.393267 25 C 3.659891 2.340114 1.398463 2.411958 2.772872 26 H 3.969704 2.538243 2.144079 3.389428 3.856106 27 H 5.755573 4.470026 3.386704 3.859000 3.380425 28 H 4.853218 4.557707 3.381855 2.125680 1.082727 29 H 2.540956 2.729692 2.162694 1.080840 2.135831 30 H 1.087080 2.020601 3.264485 3.896299 5.278878 31 H 1.092309 2.090272 2.725007 2.830129 4.159483 32 H 1.092439 2.090263 2.716232 2.816377 4.141071 33 O 7.222803 6.365969 5.119884 4.708581 3.635063 34 H 7.703449 6.964721 5.690795 5.070665 3.880714 35 H 7.228251 6.525322 5.337218 4.787546 3.777868 36 O 7.455056 6.777394 5.702499 5.258618 4.433357 37 H 8.366501 7.633725 6.544026 6.143053 5.249884 6 7 8 9 10 6 C 0.000000 7 C 1.466121 0.000000 8 C 2.521603 1.390093 0.000000 9 C 3.858211 2.510091 1.432048 0.000000 10 C 4.490037 3.033603 2.517385 1.420592 0.000000 11 C 5.861656 4.406842 3.769521 2.440501 1.374713 12 C 6.625732 5.210327 4.251307 2.820101 2.404872 13 C 6.246202 4.950309 3.736377 2.445784 2.791910 14 C 4.977103 3.773736 2.462683 1.420695 2.419276 15 H 5.022360 4.051111 2.661040 2.162008 3.403879 16 H 7.115899 5.891191 4.602432 3.426801 3.872288 17 N 8.034118 6.608880 5.672304 4.241189 3.702036 18 O 8.818505 7.439681 6.358438 4.964536 4.701665 19 O 8.588585 7.136661 6.384553 4.970238 4.109881 20 H 6.515101 5.074213 4.651791 3.421421 2.137837 21 H 4.147871 2.751131 2.769463 2.172393 1.081578 22 H 2.757782 2.135772 1.084798 2.135844 3.448170 23 H 2.149351 1.079224 2.127482 2.755041 2.739918 24 C 1.404410 2.477586 3.739519 4.937526 5.289909 25 C 2.435729 3.761700 4.921826 6.206312 6.651805 26 H 3.418661 4.627866 5.855462 7.069458 7.374058 27 H 2.153847 2.674569 4.012550 4.984888 5.041652 28 H 2.156804 2.766998 2.796012 4.160527 5.284305 29 H 3.405428 4.658963 5.072523 6.485446 7.513198 30 H 6.044303 7.504497 8.274834 9.696169 10.508219 31 H 5.133598 6.535615 7.206276 8.636604 9.528933 32 H 5.115174 6.503626 7.050814 8.453334 9.405501 33 O 2.848134 2.276584 3.024351 3.691670 3.819235 34 H 3.287050 2.479870 2.758677 3.235508 3.491449 35 H 3.318667 2.837412 2.409868 2.888890 3.669025 36 O 4.047320 3.743198 3.394736 3.775718 4.452709 37 H 4.719966 4.189206 3.764226 3.801577 4.260057 11 12 13 14 15 11 C 0.000000 12 C 1.402762 0.000000 13 C 2.430088 1.402279 0.000000 14 C 2.782529 2.399021 1.374514 0.000000 15 H 3.866401 3.379685 2.125212 1.083873 0.000000 16 H 3.405992 2.151889 1.080480 2.140329 2.457423 17 N 2.445864 1.421089 2.443946 3.697067 4.566703 18 O 3.568137 2.297506 2.725041 4.098266 4.751026 19 O 2.736280 2.301952 3.569139 4.700165 5.654457 20 H 1.080555 2.150555 3.404809 3.862953 4.946816 21 H 2.116066 3.377064 3.873332 3.409173 4.312145 22 H 4.575797 4.794269 3.982150 2.609161 2.343599 23 H 4.070991 5.107590 5.138590 4.155781 4.661563 24 C 6.639686 7.570737 7.360572 6.164878 6.310644 25 C 8.005233 8.894877 8.601080 7.353380 7.372823 26 H 8.697179 9.670485 9.474416 8.271137 8.353534 27 H 6.327251 7.399247 7.389757 6.316802 6.636072 28 H 6.545452 6.911845 6.127526 4.756956 4.352206 29 H 8.827009 9.271558 8.495598 7.121120 6.655747 30 H 11.867701 12.502107 11.866132 10.505332 10.132794 31 H 10.882316 11.451006 10.757285 9.385432 8.969541 32 H 10.728855 11.224630 10.476953 9.117038 8.651374 33 O 5.005737 5.914978 5.855763 4.874332 5.238204 34 H 4.586414 5.336778 5.192188 4.250774 4.593412 35 H 4.660081 5.017051 4.500676 3.460807 3.517767 36 O 5.312895 5.602360 5.101740 4.195718 4.202181 37 H 4.920812 5.176903 4.821410 4.141194 4.311665 16 17 18 19 20 16 H 0.000000 17 N 2.660588 0.000000 18 O 2.417393 1.244315 0.000000 19 O 3.897749 1.243167 2.172227 0.000000 20 H 4.291714 2.660569 3.897932 2.428489 0.000000 21 H 4.953619 4.560193 5.646892 4.749124 2.440846 22 H 4.657787 6.188536 6.700711 7.039915 5.539542 23 H 6.161769 6.436753 7.397931 6.786773 4.541490 24 C 8.285034 8.940858 9.819827 9.358512 7.131636 25 C 9.479115 10.276420 11.119294 10.723676 8.510707 26 H 10.384095 11.022057 11.918074 11.385514 9.107505 27 H 8.378492 8.708614 9.679406 8.990315 6.670907 28 H 6.755579 8.315796 8.844290 9.117091 7.417548 29 H 9.094145 10.682418 11.218118 11.454007 9.637926 30 H 12.533350 13.918411 14.557677 14.568631 12.539081 31 H 11.395676 12.870175 13.469364 13.568599 11.605922 32 H 11.068440 12.629673 13.178964 13.368477 11.489878 33 O 6.795495 7.194646 8.087011 7.568268 5.465747 34 H 6.077118 6.600856 7.417078 7.059548 5.144318 35 H 5.212370 6.299842 6.897287 6.999294 5.458116 36 O 5.719825 6.786920 7.326771 7.467277 6.054252 37 H 5.429353 6.250390 6.798508 6.868761 5.589310 21 22 23 24 25 21 H 0.000000 22 H 3.830125 0.000000 23 H 2.110021 3.079551 0.000000 24 C 4.711312 4.115368 2.611261 0.000000 25 C 6.094341 5.096344 3.993772 1.383682 0.000000 26 H 6.714857 6.113773 4.669888 2.150982 1.083270 27 H 4.294154 4.623380 2.347682 1.084021 2.130660 28 H 5.345888 2.162314 3.818490 3.384743 3.855285 29 H 7.404623 4.520668 5.534940 3.855707 3.400182 30 H 10.160435 7.930135 8.079635 5.623121 4.359948 31 H 9.256219 6.776400 7.239358 5.040734 4.027547 32 H 9.207225 6.571061 7.219798 5.028887 4.019931 33 O 3.345492 3.616331 2.356165 3.483812 4.589542 34 H 3.270183 3.262906 2.733362 4.181029 5.303085 35 H 3.895302 2.593833 3.216773 4.080651 5.024937 36 O 4.668229 3.498975 4.035287 4.618401 5.409817 37 H 4.529351 4.020963 4.299830 5.244396 6.131178 26 27 28 29 30 26 H 0.000000 27 H 2.463750 0.000000 28 H 4.938431 4.290477 0.000000 29 H 4.292863 4.939671 2.425498 0.000000 30 H 4.431280 6.490334 5.937420 3.621706 0.000000 31 H 4.460805 6.026286 4.654454 2.342499 1.781422 32 H 4.458035 6.017596 4.639017 2.333981 1.781083 33 O 5.326056 3.526766 3.798890 5.485421 8.160758 34 H 6.120901 4.302529 3.775348 5.734658 8.689898 35 H 5.810899 4.302971 3.790458 5.424503 8.169471 36 O 6.102991 4.814604 4.505457 5.848435 8.334009 37 H 6.764099 5.277100 5.300981 6.767001 9.233402 31 32 33 34 35 31 H 0.000000 32 H 1.787470 0.000000 33 O 6.957118 7.483285 0.000000 34 H 7.383440 7.874041 0.955039 0.000000 35 H 7.529652 6.807136 5.075070 5.054663 0.000000 36 O 7.873315 6.947211 6.005673 6.027315 0.985790 37 H 8.789636 7.878840 6.384049 6.369446 1.536702 36 37 36 O 0.000000 37 H 0.948149 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.984963 -0.890420 -0.689622 2 8 0 -6.292695 -0.115130 0.297622 3 6 0 -4.951189 0.043570 0.172999 4 6 0 -4.182111 -0.494906 -0.863165 5 6 0 -2.810140 -0.277617 -0.892545 6 6 0 -2.160454 0.475939 0.092329 7 6 0 -0.710797 0.693317 0.119781 8 6 0 0.211474 -0.142433 -0.499330 9 6 0 1.633232 -0.077364 -0.340800 10 6 0 2.294828 0.862027 0.494613 11 6 0 3.663579 0.875030 0.621842 12 6 0 4.441753 -0.052394 -0.086727 13 6 0 3.824887 -0.992869 -0.924205 14 6 0 2.455576 -0.998374 -1.043556 15 1 0 1.984714 -1.727661 -1.692562 16 1 0 4.431624 -1.703433 -1.466798 17 7 0 5.857075 -0.037454 0.040296 18 8 0 6.527528 -0.868638 -0.598411 19 8 0 6.394002 0.800981 0.784742 20 1 0 4.150056 1.598784 1.259901 21 1 0 1.718790 1.594338 1.043896 22 1 0 -0.143469 -0.862710 -1.228716 23 1 0 -0.370873 1.327635 0.924030 24 6 0 -2.956186 1.014855 1.116413 25 6 0 -4.322968 0.804563 1.163921 26 1 0 -4.922491 1.223265 1.963131 27 1 0 -2.490897 1.613446 1.891201 28 1 0 -2.244649 -0.701126 -1.713006 29 1 0 -4.639370 -1.080755 -1.647965 30 1 0 -8.028570 -0.891798 -0.385279 31 1 0 -6.891482 -0.437071 -1.679002 32 1 0 -6.609240 -1.915890 -0.715424 33 8 0 -0.721922 2.697001 -0.960941 34 1 0 -0.067428 2.380321 -1.580175 35 1 0 -0.066329 -1.865831 1.162051 36 8 0 -0.172301 -2.605222 1.805366 37 1 0 0.634063 -2.618817 2.303942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8665897 0.0963943 0.0935084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1522.5796116207 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.12D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.31D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999863 -0.016479 0.001125 0.001455 Ang= -1.90 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= 27506352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 671 65. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 9.98D-14 for 1400 1345. Error on total polarization charges = 0.02494 SCF Done: E(RB3LYP) = -1012.42157006 A.U. after 15 cycles NFock= 15 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 0.001338004 0.001519820 0.001238184 2 8 -0.004800518 -0.001706572 -0.000566684 3 6 0.003538032 -0.000195172 -0.000860146 4 6 -0.000134800 -0.000218138 -0.000264033 5 6 0.000365951 0.000229049 0.000347604 6 6 0.001402462 -0.000800156 -0.000353599 7 6 0.004362164 -0.007307880 -0.001160657 8 6 -0.005092872 0.006728663 0.002098040 9 6 -0.001822449 -0.000098364 0.000101456 10 6 0.000806512 0.000776753 0.000337605 11 6 -0.000548455 0.000380609 0.000051649 12 6 -0.001853476 0.000196260 0.000000506 13 6 -0.000620744 -0.000397815 -0.000171168 14 6 0.000571474 -0.000404955 -0.000322772 15 1 0.000029872 0.000060253 0.000024296 16 1 -0.000072956 0.000080174 -0.000042290 17 7 0.002705069 -0.001235084 -0.000247482 18 8 0.000110601 -0.000965722 -0.000507654 19 8 -0.000666311 0.001826888 0.000795308 20 1 0.000055460 -0.000006458 0.000040040 21 1 -0.000035541 -0.000127569 -0.000109078 22 1 -0.000288888 -0.000280640 0.000528438 23 1 -0.000125042 -0.000345562 0.000172595 24 6 -0.000459745 0.000640713 -0.000218264 25 6 0.000425266 0.000266831 0.000160724 26 1 0.000014309 -0.000008870 0.000030751 27 1 0.000434714 -0.000073683 0.000133229 28 1 0.000131046 -0.000044248 -0.000069208 29 1 -0.000000027 0.000058035 -0.000030174 30 1 0.000104849 0.000117373 0.000000493 31 1 -0.000047113 -0.000039667 -0.000006775 32 1 -0.000107318 0.000059704 -0.000033181 33 8 -0.006447645 0.004854029 0.005036005 34 1 0.006793216 -0.004302469 -0.005525760 35 1 -0.000723998 -0.006784409 0.011490239 36 8 -0.014463614 0.005069207 -0.019996696 37 1 0.015122511 0.002479072 0.007898458 ------------------------------------------------------------------- Cartesian Forces: Max 0.019996696 RMS 0.003700789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017223213 RMS 0.002017309 Search for a saddle point. Step number 31 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06369 -0.00321 0.00017 0.00141 0.00215 Eigenvalues --- 0.00510 0.00589 0.00890 0.01171 0.01318 Eigenvalues --- 0.01422 0.01527 0.01630 0.01675 0.01723 Eigenvalues --- 0.01733 0.01894 0.02051 0.02101 0.02190 Eigenvalues --- 0.02249 0.02335 0.02477 0.02597 0.02667 Eigenvalues --- 0.02681 0.02700 0.02725 0.02869 0.03681 Eigenvalues --- 0.04395 0.05772 0.05974 0.06197 0.07157 Eigenvalues --- 0.07375 0.07658 0.08052 0.08411 0.08496 Eigenvalues --- 0.10252 0.10402 0.10654 0.10842 0.11133 Eigenvalues --- 0.11321 0.11733 0.11841 0.12171 0.12639 Eigenvalues --- 0.13078 0.13858 0.14686 0.15414 0.15472 Eigenvalues --- 0.16227 0.16742 0.16988 0.17162 0.17971 Eigenvalues --- 0.18848 0.19039 0.19293 0.19831 0.20937 Eigenvalues --- 0.23180 0.23543 0.23985 0.25036 0.27111 Eigenvalues --- 0.27801 0.28425 0.29386 0.31456 0.32432 Eigenvalues --- 0.33038 0.33079 0.33483 0.33831 0.33855 Eigenvalues --- 0.34564 0.34640 0.34720 0.34781 0.35072 Eigenvalues --- 0.35129 0.35611 0.36024 0.36160 0.37089 Eigenvalues --- 0.38522 0.39055 0.40250 0.40842 0.41537 Eigenvalues --- 0.42535 0.43025 0.43440 0.43529 0.43681 Eigenvalues --- 0.45692 0.46522 0.48090 0.48750 0.53815 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 0.84914 -0.19342 -0.18770 0.12804 -0.11987 D37 D24 D23 D36 D26 1 0.11838 0.11715 -0.11360 0.10968 -0.10270 RFO step: Lambda0=2.680292603D-04 Lambda=-4.28863948D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05111426 RMS(Int)= 0.01933151 Iteration 2 RMS(Cart)= 0.01990330 RMS(Int)= 0.00134158 Iteration 3 RMS(Cart)= 0.00129564 RMS(Int)= 0.00007514 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00007513 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 -0.00242 0.00000 -0.03554 -0.03554 2.67341 R2 2.05428 -0.00009 0.00000 0.00054 0.00054 2.05482 R3 2.06416 -0.00001 0.00000 0.00152 0.00152 2.06568 R4 2.06441 -0.00009 0.00000 0.00114 0.00114 2.06555 R5 2.56360 0.00356 0.00000 0.02907 0.02907 2.59267 R6 2.64229 0.00020 0.00000 -0.00208 -0.00209 2.64020 R7 2.64271 0.00047 0.00000 -0.00117 -0.00117 2.64154 R8 2.62555 0.00014 0.00000 0.00098 0.00097 2.62652 R9 2.04249 -0.00002 0.00000 -0.00008 -0.00008 2.04242 R10 2.64556 -0.00037 0.00000 -0.00189 -0.00189 2.64367 R11 2.04606 0.00014 0.00000 0.00022 0.00022 2.04627 R12 2.77057 -0.00216 0.00000 0.00082 0.00082 2.77138 R13 2.65395 -0.00019 0.00000 0.00061 0.00062 2.65457 R14 2.62690 -0.01014 0.00000 -0.03549 -0.03549 2.59141 R15 2.03944 -0.00021 0.00000 0.00324 0.00324 2.04268 R16 4.30212 0.00074 0.00000 -0.10715 -0.10715 4.19497 R17 2.70618 -0.00133 0.00000 -0.01874 -0.01874 2.68744 R18 2.04997 0.00007 0.00000 -0.00078 -0.00078 2.04919 R19 4.55399 -0.00090 0.00000 0.06500 0.06500 4.61899 R20 2.68453 0.00063 0.00000 0.00789 0.00789 2.69242 R21 2.68472 0.00049 0.00000 0.00678 0.00678 2.69151 R22 2.59783 -0.00050 0.00000 -0.00415 -0.00415 2.59368 R23 2.04389 -0.00012 0.00000 0.00118 0.00118 2.04507 R24 2.65084 0.00042 0.00000 0.00380 0.00380 2.65463 R25 2.04195 0.00004 0.00000 0.00007 0.00007 2.04203 R26 2.64992 0.00046 0.00000 0.00373 0.00373 2.65365 R27 2.68547 0.00213 0.00000 0.00837 0.00837 2.69384 R28 2.59745 -0.00040 0.00000 -0.00384 -0.00384 2.59361 R29 2.04181 -0.00009 0.00000 -0.00004 -0.00004 2.04178 R30 2.04822 -0.00007 0.00000 -0.00025 -0.00025 2.04797 R31 2.35142 0.00098 0.00000 0.00317 0.00317 2.35458 R32 2.34924 0.00149 0.00000 0.00781 0.00781 2.35705 R33 2.61478 -0.00047 0.00000 -0.00093 -0.00093 2.61385 R34 2.04850 0.00021 0.00000 0.00027 0.00027 2.04877 R35 2.04708 0.00001 0.00000 -0.00013 -0.00013 2.04696 R36 1.80476 0.00975 0.00000 0.04436 0.04436 1.84912 R37 1.86287 -0.01425 0.00000 -0.05174 -0.05174 1.81114 R38 1.79174 0.01722 0.00000 0.06436 0.06436 1.85610 A1 1.84573 -0.00024 0.00000 0.00155 0.00154 1.84727 A2 1.93692 0.00012 0.00000 0.00821 0.00819 1.94511 A3 1.93677 0.00012 0.00000 0.00838 0.00836 1.94512 A4 1.91375 -0.00002 0.00000 -0.00644 -0.00645 1.90730 A5 1.91304 0.00002 0.00000 -0.00584 -0.00585 1.90719 A6 1.91640 -0.00002 0.00000 -0.00592 -0.00595 1.91045 A7 2.06866 0.00011 0.00000 -0.00387 -0.00387 2.06479 A8 2.17358 0.00036 0.00000 -0.00060 -0.00060 2.17298 A9 2.02950 -0.00053 0.00000 -0.00450 -0.00450 2.02501 A10 2.08010 0.00017 0.00000 0.00509 0.00509 2.08518 A11 2.09276 -0.00032 0.00000 -0.00357 -0.00357 2.08919 A12 2.11078 0.00016 0.00000 0.00162 0.00162 2.11240 A13 2.07965 0.00016 0.00000 0.00195 0.00195 2.08159 A14 2.12652 -0.00013 0.00000 0.00035 0.00035 2.12688 A15 2.06076 0.00014 0.00000 -0.00028 -0.00028 2.06048 A16 2.09585 -0.00001 0.00000 -0.00005 -0.00006 2.09579 A17 2.15537 0.00019 0.00000 0.00602 0.00599 2.16135 A18 2.04496 0.00056 0.00000 0.00125 0.00122 2.04618 A19 2.08252 -0.00075 0.00000 -0.00692 -0.00695 2.07557 A20 2.16341 -0.00036 0.00000 0.00625 0.00604 2.16945 A21 1.99603 0.00011 0.00000 -0.01833 -0.01868 1.97735 A22 1.68784 0.00033 0.00000 0.01749 0.01759 1.70543 A23 2.06723 0.00027 0.00000 -0.00186 -0.00211 2.06513 A24 1.89755 -0.00023 0.00000 -0.00680 -0.00690 1.89065 A25 1.40808 -0.00006 0.00000 0.02599 0.02619 1.43427 A26 2.19207 -0.00002 0.00000 0.00398 0.00375 2.19582 A27 2.07324 -0.00016 0.00000 0.00686 0.00644 2.07968 A28 1.61724 -0.00063 0.00000 -0.00253 -0.00244 1.61480 A29 2.01468 0.00020 0.00000 -0.00730 -0.00764 2.00704 A30 1.64148 0.00037 0.00000 -0.00822 -0.00824 1.63324 A31 1.52176 0.00007 0.00000 -0.03212 -0.03213 1.48963 A32 2.16219 0.00001 0.00000 -0.00110 -0.00111 2.16108 A33 2.08341 -0.00010 0.00000 0.00316 0.00315 2.08656 A34 2.03757 0.00009 0.00000 -0.00203 -0.00203 2.03554 A35 2.12278 -0.00010 0.00000 0.00025 0.00025 2.12303 A36 2.09249 -0.00007 0.00000 -0.00464 -0.00465 2.08784 A37 2.06789 0.00017 0.00000 0.00443 0.00442 2.07231 A38 2.09363 0.00001 0.00000 0.00107 0.00107 2.09470 A39 2.10510 0.00004 0.00000 0.00024 0.00024 2.10534 A40 2.08444 -0.00005 0.00000 -0.00130 -0.00130 2.08314 A41 2.09561 0.00012 0.00000 -0.00074 -0.00074 2.09487 A42 2.09485 -0.00065 0.00000 -0.00134 -0.00134 2.09351 A43 2.09272 0.00053 0.00000 0.00208 0.00208 2.09480 A44 2.08608 -0.00007 0.00000 0.00123 0.00123 2.08731 A45 2.08742 0.00007 0.00000 -0.00101 -0.00101 2.08641 A46 2.10968 0.00000 0.00000 -0.00022 -0.00022 2.10946 A47 2.13069 -0.00005 0.00000 0.00021 0.00021 2.13090 A48 2.07251 0.00002 0.00000 -0.00122 -0.00122 2.07129 A49 2.07998 0.00003 0.00000 0.00101 0.00101 2.08100 A50 2.07570 0.00040 0.00000 0.00236 0.00236 2.07806 A51 2.08376 -0.00194 0.00000 -0.00435 -0.00435 2.07941 A52 2.12372 0.00154 0.00000 0.00200 0.00199 2.12572 A53 2.12515 -0.00024 0.00000 -0.00037 -0.00037 2.12478 A54 2.08274 -0.00024 0.00000 -0.00329 -0.00330 2.07944 A55 2.07529 0.00048 0.00000 0.00367 0.00366 2.07895 A56 2.09683 -0.00004 0.00000 -0.00281 -0.00281 2.09403 A57 2.07657 0.00004 0.00000 0.00108 0.00108 2.07765 A58 2.10978 0.00000 0.00000 0.00172 0.00172 2.11151 A59 1.58340 0.00074 0.00000 0.00454 0.00454 1.58794 A60 1.83640 -0.00167 0.00000 -0.01586 -0.01586 1.82054 A61 3.14435 0.00014 0.00000 -0.04008 -0.04008 3.10427 A62 3.08963 -0.00040 0.00000 -0.04014 -0.04014 3.04948 D1 3.13001 0.00007 0.00000 -0.01022 -0.01022 3.11979 D2 -1.07905 -0.00002 0.00000 -0.01263 -0.01265 -1.09170 D3 1.05682 0.00013 0.00000 -0.00862 -0.00860 1.04822 D4 0.00479 0.00009 0.00000 0.01146 0.01145 0.01624 D5 -3.13815 0.00006 0.00000 0.00699 0.00700 -3.13115 D6 -3.13540 -0.00001 0.00000 -0.00333 -0.00333 -3.13873 D7 0.00717 0.00001 0.00000 0.00014 0.00014 0.00731 D8 0.00758 0.00002 0.00000 0.00127 0.00127 0.00885 D9 -3.13304 0.00004 0.00000 0.00474 0.00474 -3.12830 D10 3.13924 0.00004 0.00000 0.00287 0.00287 -3.14108 D11 -0.00267 0.00004 0.00000 0.00307 0.00308 0.00041 D12 -0.00362 0.00001 0.00000 -0.00135 -0.00135 -0.00498 D13 3.13766 0.00002 0.00000 -0.00115 -0.00114 3.13652 D14 -0.00274 -0.00003 0.00000 0.00336 0.00337 0.00063 D15 -3.13258 0.00002 0.00000 0.00133 0.00134 -3.13124 D16 3.13790 -0.00004 0.00000 -0.00004 -0.00004 3.13785 D17 0.00805 -0.00000 0.00000 -0.00208 -0.00207 0.00598 D18 3.10746 0.00012 0.00000 0.00678 0.00683 3.11429 D19 -0.00591 -0.00000 0.00000 -0.00758 -0.00759 -0.01349 D20 -0.04612 0.00008 0.00000 0.00885 0.00890 -0.03722 D21 3.12371 -0.00004 0.00000 -0.00550 -0.00552 3.11818 D22 -0.39957 0.00017 0.00000 0.01905 0.01911 -0.38046 D23 3.10379 0.00006 0.00000 0.06287 0.06265 -3.11674 D24 1.65914 -0.00002 0.00000 0.02769 0.02785 1.68699 D25 2.71322 0.00032 0.00000 0.03384 0.03389 2.74711 D26 -0.06661 0.00021 0.00000 0.07765 0.07743 0.01082 D27 -1.51126 0.00012 0.00000 0.04247 0.04263 -1.46863 D28 0.00998 0.00004 0.00000 0.00751 0.00750 0.01748 D29 -3.12985 -0.00006 0.00000 0.00009 0.00009 -3.12976 D30 -3.10462 -0.00009 0.00000 -0.00644 -0.00639 -3.11101 D31 0.03874 -0.00019 0.00000 -0.01385 -0.01380 0.02494 D32 -2.97701 -0.00015 0.00000 0.01927 0.01935 -2.95766 D33 0.25464 -0.00042 0.00000 -0.03005 -0.03012 0.22453 D34 -1.28570 -0.00015 0.00000 0.00780 0.00785 -1.27785 D35 -0.21084 -0.00007 0.00000 -0.02924 -0.02923 -0.24008 D36 3.02081 -0.00034 0.00000 -0.07856 -0.07870 2.94211 D37 1.48047 -0.00007 0.00000 -0.04071 -0.04073 1.43974 D38 1.34900 -0.00018 0.00000 -0.00272 -0.00263 1.34636 D39 -1.70254 -0.00044 0.00000 -0.05204 -0.05210 -1.75463 D40 3.04031 -0.00018 0.00000 -0.01419 -0.01413 3.02617 D41 -2.23842 -0.00005 0.00000 -0.33785 -0.33765 -2.57607 D42 0.01863 -0.00038 0.00000 -0.32430 -0.32429 -0.30566 D43 2.06068 -0.00011 0.00000 -0.31848 -0.31869 1.74199 D44 0.00921 -0.00029 0.00000 0.00535 0.00542 0.01463 D45 -3.13776 -0.00021 0.00000 0.01324 0.01332 -3.12444 D46 3.06341 -0.00005 0.00000 0.05384 0.05370 3.11711 D47 -0.08356 0.00004 0.00000 0.06173 0.06160 -0.02196 D48 -1.66973 0.00022 0.00000 0.01387 0.01393 -1.65580 D49 1.46649 0.00030 0.00000 0.02176 0.02182 1.48831 D50 -1.91333 -0.00006 0.00000 0.25501 0.25519 -1.65814 D51 0.28686 -0.00012 0.00000 0.25940 0.25930 0.54615 D52 2.29878 0.00007 0.00000 0.24966 0.24958 2.54836 D53 3.13100 0.00003 0.00000 0.00526 0.00525 3.13625 D54 -0.01804 0.00002 0.00000 0.00995 0.00994 -0.00810 D55 -0.00535 -0.00006 0.00000 -0.00245 -0.00245 -0.00779 D56 3.12880 -0.00006 0.00000 0.00224 0.00224 3.13104 D57 -3.13232 -0.00002 0.00000 -0.00505 -0.00506 -3.13739 D58 0.00808 -0.00003 0.00000 -0.00493 -0.00494 0.00314 D59 0.00427 0.00005 0.00000 0.00228 0.00228 0.00655 D60 -3.13851 0.00005 0.00000 0.00240 0.00240 -3.13611 D61 0.00352 0.00001 0.00000 0.00096 0.00096 0.00448 D62 3.13861 0.00003 0.00000 0.00354 0.00354 -3.14103 D63 -3.13073 0.00002 0.00000 -0.00363 -0.00365 -3.13438 D64 0.00436 0.00003 0.00000 -0.00105 -0.00106 0.00330 D65 -0.00038 0.00003 0.00000 0.00083 0.00083 0.00046 D66 3.13799 0.00002 0.00000 0.00070 0.00070 3.13870 D67 -3.13555 0.00002 0.00000 -0.00172 -0.00173 -3.13727 D68 0.00282 0.00000 0.00000 -0.00185 -0.00185 0.00097 D69 -0.00069 -0.00004 0.00000 -0.00100 -0.00100 -0.00170 D70 3.14110 -0.00005 0.00000 -0.00327 -0.00327 3.13784 D71 -3.13906 -0.00002 0.00000 -0.00087 -0.00087 -3.13993 D72 0.00273 -0.00004 0.00000 -0.00313 -0.00313 -0.00040 D73 -3.14055 0.00007 0.00000 0.00147 0.00147 -3.13908 D74 0.00243 -0.00003 0.00000 -0.00017 -0.00017 0.00226 D75 -0.00217 0.00005 0.00000 0.00133 0.00133 -0.00084 D76 3.14080 -0.00005 0.00000 -0.00031 -0.00031 3.14050 D77 -0.00137 -0.00001 0.00000 -0.00061 -0.00061 -0.00198 D78 3.14142 -0.00000 0.00000 -0.00073 -0.00074 3.14068 D79 3.14002 0.00001 0.00000 0.00168 0.00168 -3.14149 D80 -0.00038 0.00002 0.00000 0.00156 0.00155 0.00117 D81 -0.00535 -0.00004 0.00000 -0.00319 -0.00318 -0.00853 D82 3.13656 -0.00004 0.00000 -0.00339 -0.00340 3.13316 D83 3.13448 0.00006 0.00000 0.00418 0.00422 3.13870 D84 -0.00679 0.00005 0.00000 0.00398 0.00400 -0.00279 Item Value Threshold Converged? Maximum Force 0.017223 0.000450 NO RMS Force 0.002017 0.000300 NO Maximum Displacement 0.462728 0.001800 NO RMS Displacement 0.065918 0.001200 NO Predicted change in Energy=-3.045679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.055673 -0.997344 -0.241889 2 8 0 -6.353851 0.008786 0.462770 3 6 0 -4.998645 0.110092 0.274392 4 6 0 -4.256048 -0.703721 -0.584820 5 6 0 -2.883488 -0.515565 -0.696585 6 6 0 -2.211868 0.472454 0.031329 7 6 0 -0.762332 0.687146 -0.028084 8 6 0 0.143536 -0.261142 -0.428904 9 6 0 1.556949 -0.167724 -0.302448 10 6 0 2.228834 0.942247 0.286189 11 6 0 3.596750 0.982916 0.390875 12 6 0 4.370676 -0.084697 -0.093504 13 6 0 3.745426 -1.193939 -0.685596 14 6 0 2.376970 -1.227523 -0.785122 15 1 0 1.900603 -2.086062 -1.243901 16 1 0 4.348460 -2.009151 -1.058658 17 7 0 5.791504 -0.039346 0.012775 18 8 0 6.461988 -0.994089 -0.424728 19 8 0 6.329702 0.954390 0.540584 20 1 0 4.089404 1.832903 0.840869 21 1 0 1.653315 1.778997 0.660081 22 1 0 -0.214108 -1.158678 -0.921251 23 1 0 -0.420703 1.480365 0.621932 24 6 0 -2.985174 1.286593 0.875402 25 6 0 -4.351262 1.111681 1.003559 26 1 0 -4.934518 1.741686 1.664037 27 1 0 -2.497811 2.069465 1.445485 28 1 0 -2.335579 -1.154750 -1.377602 29 1 0 -4.732630 -1.477630 -1.169682 30 1 0 -8.093344 -0.910103 0.071144 31 1 0 -6.990920 -0.847497 -1.322742 32 1 0 -6.685325 -1.994314 0.010365 33 8 0 -0.765029 2.326556 -1.524814 34 1 0 0.095394 2.025749 -1.880734 35 1 0 -0.110992 -1.534952 1.641618 36 8 0 -0.238676 -2.106974 2.399933 37 1 0 0.468196 -1.839744 3.027346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414707 0.000000 3 C 2.392556 1.371981 0.000000 4 C 2.835792 2.450691 1.397136 0.000000 5 C 4.224450 3.696277 2.410006 1.389897 0.000000 6 C 5.069261 4.190126 2.820730 2.437561 1.398969 7 C 6.518386 5.653865 4.286121 3.801384 2.528381 8 C 7.239169 6.563838 5.203313 4.424536 3.049469 9 C 8.652698 7.949683 6.586785 5.844481 4.471445 10 C 9.499629 8.635103 7.275237 6.746967 5.406191 11 C 10.853383 9.998427 8.640382 8.090930 6.739547 12 C 11.463699 10.739351 9.378565 8.662849 7.291931 13 C 10.811996 10.235266 8.892742 8.017110 6.663544 14 C 9.451076 8.905780 7.570435 6.656682 5.309157 15 H 9.077677 8.685455 7.397833 6.344258 5.064933 16 H 11.478027 10.996648 9.676600 8.715861 7.393441 17 N 12.885362 12.153783 10.794355 10.087210 8.716964 18 O 13.518898 12.885618 11.534908 10.723164 9.361668 19 O 13.549531 12.718991 11.362885 10.773763 9.411388 20 H 11.549692 10.608106 9.267233 8.838191 7.516667 21 H 9.185210 8.202882 6.868957 6.529490 5.261952 22 H 6.877104 6.401166 5.092262 4.081354 2.754934 23 H 7.134988 6.114991 4.791241 4.575626 3.433298 24 C 4.799340 3.626436 2.408202 2.776458 2.393586 25 C 3.648693 2.349296 1.397844 2.414062 2.773585 26 H 3.954003 2.541750 2.144138 3.390826 3.856740 27 H 5.746882 4.481201 3.385967 3.860582 3.379288 28 H 4.857355 4.570261 3.379472 2.126060 1.082842 29 H 2.547155 2.739103 2.162631 1.080800 2.137455 30 H 1.087365 2.005883 3.264854 3.898426 5.280877 31 H 1.093111 2.080176 2.727081 2.836322 4.168123 32 H 1.093041 2.080134 2.709820 2.814474 4.140101 33 O 7.229551 6.368475 5.106208 4.717349 3.640259 34 H 7.934901 7.152125 5.853506 5.297588 4.090748 35 H 7.215622 6.538049 5.335225 4.778018 3.767370 36 O 7.394724 6.754583 5.664858 5.197802 4.372189 37 H 8.246583 7.518938 6.423938 6.054484 5.182171 6 7 8 9 10 6 C 0.000000 7 C 1.466553 0.000000 8 C 2.509562 1.371314 0.000000 9 C 3.837344 2.486994 1.422130 0.000000 10 C 4.472750 3.018429 2.511568 1.424766 0.000000 11 C 5.842078 4.389145 3.760904 2.442428 1.372518 12 C 6.607260 5.191126 4.244095 2.822696 2.405466 13 C 6.227375 4.928558 3.729559 2.447316 2.794228 14 C 4.961245 3.754235 2.459474 1.424284 2.424367 15 H 5.008456 4.032384 2.661173 2.164361 3.408749 16 H 7.098192 5.869607 4.597120 3.428592 3.874555 17 N 8.019740 6.594105 5.669552 4.248212 3.705522 18 O 8.808775 7.427966 6.360823 4.975666 4.708970 19 O 8.570299 7.119814 6.378564 4.974838 4.108769 20 H 6.497091 5.060353 4.644052 3.423888 2.136038 21 H 4.128198 2.738806 2.761790 2.173814 1.082205 22 H 2.749372 2.122584 1.084383 2.121686 3.440896 23 H 2.138450 1.080938 2.110797 2.735284 2.724397 24 C 1.404736 2.473186 3.726328 4.912560 5.258481 25 C 2.435334 3.758316 4.913227 6.184616 6.621253 26 H 3.418993 4.624118 5.846226 7.046421 7.338336 27 H 2.152218 2.663475 3.990210 4.949885 4.995574 28 H 2.155965 2.772884 2.800817 4.157156 5.291452 29 H 3.405804 4.663986 5.079920 6.482804 7.512479 30 H 6.041922 7.503652 8.277523 9.686013 10.489271 31 H 5.139564 6.544202 7.214098 8.635343 9.528678 32 H 5.108543 6.501812 7.059050 8.448039 9.389446 33 O 2.820038 2.219882 2.953420 3.620385 3.762879 34 H 3.375227 2.441283 2.709242 3.072206 3.228173 35 H 3.322106 2.854797 2.444267 2.903572 3.667218 36 O 4.019604 3.738527 3.399338 3.779923 4.455813 37 H 4.637362 4.151508 3.813535 3.881824 4.284070 11 12 13 14 15 11 C 0.000000 12 C 1.404771 0.000000 13 C 2.433021 1.404254 0.000000 14 C 2.785116 2.399844 1.372481 0.000000 15 H 3.868854 3.380849 2.123902 1.083740 0.000000 16 H 3.408618 2.153030 1.080461 2.138349 2.456060 17 N 2.450495 1.425519 2.450967 3.702357 4.572460 18 O 3.575381 2.304407 2.736367 4.107524 4.761269 19 O 2.737199 2.306415 3.577334 4.705564 5.660888 20 H 1.080593 2.151594 3.407373 3.865551 4.949283 21 H 2.117346 3.380133 3.876354 3.413422 4.315667 22 H 4.564070 4.781093 3.966697 2.595565 2.331555 23 H 4.054721 5.091029 5.120367 4.139980 4.646418 24 C 6.606716 7.545048 7.341030 6.150667 6.303734 25 C 7.972631 8.871701 8.586354 7.344410 7.373090 26 H 8.659053 9.644235 9.459392 8.262714 8.356234 27 H 6.279846 7.361047 7.359981 6.293587 6.621726 28 H 6.549019 6.911424 6.120378 4.750205 4.339408 29 H 8.824295 9.271926 8.496602 7.124384 6.661493 30 H 11.846689 12.492406 11.866326 10.510063 10.148459 31 H 10.880516 11.453329 10.760813 9.390997 8.977719 32 H 10.711197 11.220187 10.484537 9.129401 8.677544 33 O 4.949782 5.851346 5.782938 4.801123 5.162917 34 H 4.301999 5.091778 5.011734 4.121860 4.535563 35 H 4.653103 5.019885 4.517098 3.489060 3.560401 36 O 5.319231 5.617202 5.121249 4.214216 4.225456 37 H 4.970536 5.296154 4.994320 4.307336 4.511764 16 17 18 19 20 16 H 0.000000 17 N 2.666548 0.000000 18 O 2.428831 1.245991 0.000000 19 O 3.907105 1.247297 2.178508 0.000000 20 H 4.293797 2.662368 3.901639 2.425056 0.000000 21 H 4.956605 4.566178 5.655984 4.750037 2.443383 22 H 4.643190 6.180023 6.696558 7.030183 5.529452 23 H 6.143779 6.424337 7.388495 6.771354 4.529158 24 C 8.269504 8.918089 9.805138 9.326810 7.095724 25 C 9.469820 10.255838 11.108585 10.692151 8.472984 26 H 10.375718 10.997558 11.904947 11.347451 9.061848 27 H 8.353279 8.672513 9.651998 8.943558 6.619133 28 H 6.745970 8.320262 8.850479 9.122226 7.424829 29 H 9.097309 10.687575 11.229793 11.454908 9.634844 30 H 12.541246 13.912247 14.564019 14.550635 12.511431 31 H 11.401786 12.877386 13.483644 13.570474 11.603419 32 H 11.085461 12.629060 13.192483 13.355408 11.464384 33 O 6.720374 7.137912 8.029113 7.515578 5.422699 34 H 5.919865 6.347886 7.195339 6.773270 4.836985 35 H 5.234794 6.303128 6.911324 6.992256 5.443067 36 O 5.745715 6.807105 7.356367 7.481492 6.056863 37 H 5.637426 6.377042 6.968320 6.953303 5.601978 21 22 23 24 25 21 H 0.000000 22 H 3.823325 0.000000 23 H 2.095754 3.064089 0.000000 24 C 4.669518 4.109272 2.584242 0.000000 25 C 6.051300 5.096613 3.966215 1.383190 0.000000 26 H 6.663997 6.113763 4.639914 2.151511 1.083202 27 H 4.234747 4.608432 2.310770 1.084161 2.132587 28 H 5.354465 2.170002 3.822135 3.384990 3.856113 29 H 7.398239 4.536572 5.527416 3.857058 3.401903 30 H 10.127955 7.945376 8.055255 5.618337 4.354330 31 H 9.249478 6.795823 7.236605 5.043033 4.027139 32 H 9.175670 6.591118 7.189777 5.020335 4.010173 33 O 3.304841 3.579757 2.333050 3.430977 4.552984 34 H 2.990610 3.340205 2.612879 4.199111 5.378421 35 H 3.880522 2.592395 3.198096 4.099893 5.039015 36 O 4.659129 3.454002 4.007919 4.624255 5.405826 37 H 4.483718 4.064580 4.195149 5.131336 6.002816 26 27 28 29 30 26 H 0.000000 27 H 2.468348 0.000000 28 H 4.939169 4.288554 0.000000 29 H 4.293567 4.941194 2.427619 0.000000 30 H 4.421253 6.486650 5.942270 3.627139 0.000000 31 H 4.455728 6.029906 4.665792 2.349546 1.778251 32 H 4.444959 6.009088 4.642371 2.339336 1.778125 33 O 5.281618 3.448378 3.822014 5.508158 8.168675 34 H 6.160041 4.217861 4.034642 6.007418 8.915407 35 H 5.831232 4.327493 3.769487 5.409827 8.159336 36 O 6.115934 4.843274 4.424195 5.773547 8.279587 37 H 6.623789 5.155715 5.266302 6.692889 9.105127 31 32 33 34 35 31 H 0.000000 32 H 1.784868 0.000000 33 O 6.991220 7.488431 0.000000 34 H 7.666990 8.106498 0.978514 0.000000 35 H 7.522861 6.789245 5.036398 5.012798 0.000000 36 O 7.812643 6.876191 5.944483 5.959455 0.958412 37 H 8.691734 7.765239 6.292937 6.258615 1.532514 36 37 36 O 0.000000 37 H 0.982205 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.986428 -0.895615 -0.620391 2 8 0 -6.298727 -0.075927 0.305124 3 6 0 -4.940846 0.063460 0.167068 4 6 0 -4.182238 -0.535964 -0.841492 5 6 0 -2.808476 -0.329330 -0.884998 6 6 0 -2.151313 0.467498 0.058567 7 6 0 -0.701511 0.688029 0.073328 8 6 0 0.213106 -0.146293 -0.516488 9 6 0 1.624014 -0.085882 -0.348730 10 6 0 2.283447 0.861239 0.486775 11 6 0 3.649350 0.875256 0.620643 12 6 0 4.433707 -0.056215 -0.079734 13 6 0 3.820957 -1.001910 -0.917664 14 6 0 2.454413 -1.010192 -1.044914 15 1 0 1.987729 -1.742044 -1.693830 16 1 0 4.432007 -1.712460 -1.455375 17 7 0 5.852476 -0.038072 0.057625 18 8 0 6.532363 -0.870056 -0.573287 19 8 0 6.379522 0.809773 0.805377 20 1 0 4.132484 1.600742 1.259340 21 1 0 1.699844 1.592542 1.030622 22 1 0 -0.134225 -0.908706 -1.204947 23 1 0 -0.372543 1.313188 0.891487 24 6 0 -2.940376 1.070706 1.051947 25 6 0 -4.307970 0.873256 1.114521 26 1 0 -4.903542 1.338363 1.890599 27 1 0 -2.464352 1.703661 1.792335 28 1 0 -2.247885 -0.798683 -1.683743 29 1 0 -4.647261 -1.156860 -1.594068 30 1 0 -8.029326 -0.879981 -0.313011 31 1 0 -6.904218 -0.505269 -1.638115 32 1 0 -6.617910 -1.924322 -0.594051 33 8 0 -0.683442 2.623493 -1.013655 34 1 0 0.183449 2.409777 -1.414050 35 1 0 -0.072488 -1.855054 1.207755 36 8 0 -0.211293 -2.583590 1.814814 37 1 0 0.484497 -2.466189 2.498057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8767001 0.0966466 0.0937435 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1524.7484115046 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.15D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.95D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.011501 0.000538 0.000941 Ang= 1.32 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= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2803 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 6.01D-15 for 1294 1227. Error on total polarization charges = 0.02499 SCF Done: E(RB3LYP) = -1012.42127480 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003987278 -0.004722448 -0.003221138 2 8 0.010273026 0.005332305 0.002704508 3 6 -0.005200148 -0.000016947 0.000519591 4 6 -0.001001082 0.000253603 0.000215633 5 6 0.001042815 -0.000093031 -0.000101206 6 6 -0.000268956 0.000654361 -0.000871968 7 6 -0.006042137 0.006536921 0.006107533 8 6 0.002214472 -0.008915664 -0.001400593 9 6 0.004880508 0.000862635 0.000395357 10 6 -0.001289894 -0.000688465 -0.000679621 11 6 0.001081840 -0.000237789 0.000073099 12 6 0.001469779 0.000256576 0.000178531 13 6 0.001167529 0.000448099 0.000290405 14 6 -0.001034674 0.000783206 0.000661522 15 1 -0.000053517 -0.000004512 -0.000040475 16 1 0.000053741 -0.000034180 -0.000001168 17 7 -0.000485253 0.000731296 0.000146436 18 8 -0.000774634 0.000648831 0.000353600 19 8 -0.001304589 -0.001624997 -0.000811912 20 1 0.000085535 -0.000017632 0.000018576 21 1 0.000579956 -0.000101508 -0.000231753 22 1 -0.001013363 0.000391557 -0.001698087 23 1 -0.000009662 -0.000181066 -0.001246175 24 6 0.000125551 -0.000221337 0.000276662 25 6 -0.000137722 -0.000175882 -0.000084893 26 1 0.000003601 0.000007220 -0.000013214 27 1 0.000014292 0.000029035 0.000017724 28 1 0.000160302 -0.000116847 0.000021037 29 1 0.000005676 -0.000007897 0.000053039 30 1 -0.000416396 -0.000301273 -0.000239815 31 1 0.000061555 -0.000043914 -0.000236001 32 1 0.000037260 -0.000229401 0.000032804 33 8 0.011335609 -0.004814924 -0.004595706 34 1 -0.011497064 0.005097398 0.003824772 35 1 0.001133313 0.007525195 -0.009768447 36 8 0.010738617 -0.002311808 0.019803070 37 1 -0.011948610 -0.004696713 -0.010451725 ------------------------------------------------------------------- Cartesian Forces: Max 0.019803070 RMS 0.003979263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016550816 RMS 0.002124732 Search for a saddle point. Step number 32 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06413 -0.00370 0.00016 0.00142 0.00223 Eigenvalues --- 0.00510 0.00620 0.00891 0.01170 0.01348 Eigenvalues --- 0.01422 0.01527 0.01629 0.01675 0.01723 Eigenvalues --- 0.01733 0.01894 0.02051 0.02101 0.02190 Eigenvalues --- 0.02249 0.02335 0.02477 0.02597 0.02667 Eigenvalues --- 0.02684 0.02700 0.02724 0.02869 0.03709 Eigenvalues --- 0.04430 0.05772 0.05989 0.06160 0.07187 Eigenvalues --- 0.07375 0.07645 0.08083 0.08411 0.08495 Eigenvalues --- 0.10303 0.10402 0.10661 0.10849 0.11135 Eigenvalues --- 0.11322 0.11736 0.11815 0.12142 0.12636 Eigenvalues --- 0.13059 0.13863 0.14702 0.15404 0.15477 Eigenvalues --- 0.16227 0.16744 0.17002 0.17154 0.17972 Eigenvalues --- 0.18848 0.19038 0.19292 0.19830 0.20937 Eigenvalues --- 0.23180 0.23554 0.23976 0.25216 0.27146 Eigenvalues --- 0.27822 0.28424 0.29444 0.31648 0.32446 Eigenvalues --- 0.33038 0.33097 0.33483 0.33833 0.33854 Eigenvalues --- 0.34625 0.34649 0.34752 0.34821 0.35090 Eigenvalues --- 0.35180 0.35618 0.36037 0.36230 0.37242 Eigenvalues --- 0.38521 0.39055 0.40388 0.40916 0.41529 Eigenvalues --- 0.42793 0.43080 0.43455 0.43593 0.43844 Eigenvalues --- 0.45695 0.46631 0.48092 0.48750 0.53816 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 0.85041 -0.19598 -0.18881 0.12575 -0.12192 D37 D24 D23 D36 D26 1 0.11957 0.11549 -0.11476 0.11148 -0.10449 RFO step: Lambda0=3.689775890D-05 Lambda=-4.98713426D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06932464 RMS(Int)= 0.01851181 Iteration 2 RMS(Cart)= 0.02130911 RMS(Int)= 0.00116388 Iteration 3 RMS(Cart)= 0.00113835 RMS(Int)= 0.00013921 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00013920 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67341 0.00773 0.00000 0.06427 0.06427 2.73768 R2 2.05482 0.00030 0.00000 -0.00049 -0.00049 2.05433 R3 2.06568 0.00023 0.00000 -0.00187 -0.00187 2.06381 R4 2.06555 0.00023 0.00000 -0.00189 -0.00189 2.06366 R5 2.59267 -0.00603 0.00000 -0.03195 -0.03195 2.56072 R6 2.64020 -0.00060 0.00000 0.00035 0.00035 2.64055 R7 2.64154 -0.00009 0.00000 0.00290 0.00290 2.64445 R8 2.62652 0.00034 0.00000 0.00139 0.00139 2.62792 R9 2.04242 -0.00003 0.00000 -0.00011 -0.00011 2.04230 R10 2.64367 -0.00028 0.00000 0.00022 0.00022 2.64389 R11 2.04627 0.00014 0.00000 0.00093 0.00093 2.04720 R12 2.77138 -0.00079 0.00000 -0.00789 -0.00789 2.76349 R13 2.65457 -0.00016 0.00000 -0.00100 -0.00099 2.65357 R14 2.59141 0.00938 0.00000 0.03718 0.03718 2.62859 R15 2.04268 -0.00089 0.00000 -0.00568 -0.00568 2.03700 R16 4.19497 0.00073 0.00000 0.00664 0.00664 4.20161 R17 2.68744 0.00445 0.00000 0.02890 0.02890 2.71634 R18 2.04919 0.00078 0.00000 0.00240 0.00240 2.05159 R19 4.61899 -0.00062 0.00000 -0.08492 -0.08492 4.53407 R20 2.69242 -0.00065 0.00000 -0.00659 -0.00659 2.68582 R21 2.69151 -0.00089 0.00000 -0.00690 -0.00690 2.68460 R22 2.59368 0.00065 0.00000 0.00402 0.00402 2.59770 R23 2.04507 -0.00047 0.00000 -0.00205 -0.00205 2.04302 R24 2.65463 -0.00082 0.00000 -0.00351 -0.00351 2.65112 R25 2.04203 0.00003 0.00000 -0.00014 -0.00014 2.04188 R26 2.65365 -0.00084 0.00000 -0.00377 -0.00377 2.64989 R27 2.69384 -0.00259 0.00000 -0.00999 -0.00999 2.68385 R28 2.59361 0.00067 0.00000 0.00423 0.00423 2.59784 R29 2.04178 0.00006 0.00000 0.00003 0.00003 2.04180 R30 2.04797 0.00004 0.00000 0.00015 0.00015 2.04812 R31 2.35458 -0.00104 0.00000 -0.00355 -0.00355 2.35103 R32 2.35705 -0.00220 0.00000 -0.00992 -0.00992 2.34713 R33 2.61385 -0.00002 0.00000 -0.00060 -0.00060 2.61325 R34 2.04877 0.00004 0.00000 -0.00033 -0.00033 2.04844 R35 2.04696 -0.00001 0.00000 0.00015 0.00015 2.04710 R36 1.84912 -0.01307 0.00000 -0.04808 -0.04808 1.80104 R37 1.81114 0.01174 0.00000 0.04995 0.04995 1.86108 R38 1.85610 -0.01655 0.00000 -0.05804 -0.05804 1.79806 A1 1.84727 0.00076 0.00000 -0.00155 -0.00158 1.84569 A2 1.94511 -0.00009 0.00000 -0.01167 -0.01173 1.93338 A3 1.94512 -0.00008 0.00000 -0.01292 -0.01298 1.93215 A4 1.90730 -0.00022 0.00000 0.00818 0.00816 1.91545 A5 1.90719 -0.00022 0.00000 0.00948 0.00946 1.91664 A6 1.91045 -0.00013 0.00000 0.00893 0.00885 1.91930 A7 2.06479 0.00051 0.00000 0.00527 0.00527 2.07007 A8 2.17298 -0.00044 0.00000 0.00153 0.00153 2.17451 A9 2.02501 0.00009 0.00000 0.00128 0.00128 2.02629 A10 2.08518 0.00036 0.00000 -0.00280 -0.00280 2.08238 A11 2.08919 -0.00016 0.00000 0.00100 0.00100 2.09018 A12 2.11240 0.00007 0.00000 -0.00085 -0.00085 2.11154 A13 2.08159 0.00009 0.00000 -0.00014 -0.00014 2.08146 A14 2.12688 -0.00025 0.00000 -0.00078 -0.00078 2.12609 A15 2.06048 0.00021 0.00000 0.00219 0.00219 2.06267 A16 2.09579 0.00004 0.00000 -0.00137 -0.00137 2.09442 A17 2.16135 -0.00137 0.00000 -0.01257 -0.01258 2.14877 A18 2.04618 0.00045 0.00000 0.00188 0.00187 2.04805 A19 2.07557 0.00091 0.00000 0.01079 0.01078 2.08635 A20 2.16945 -0.00126 0.00000 -0.02187 -0.02207 2.14738 A21 1.97735 0.00089 0.00000 0.02266 0.02271 2.00006 A22 1.70543 -0.00084 0.00000 -0.01041 -0.01080 1.69463 A23 2.06513 0.00049 0.00000 0.00613 0.00616 2.07129 A24 1.89065 0.00104 0.00000 -0.00854 -0.00893 1.88172 A25 1.43427 -0.00023 0.00000 0.01139 0.01153 1.44580 A26 2.19582 -0.00003 0.00000 -0.01004 -0.01071 2.18511 A27 2.07968 -0.00071 0.00000 -0.01577 -0.01620 2.06348 A28 1.61480 -0.00034 0.00000 -0.00170 -0.00134 1.61347 A29 2.00704 0.00072 0.00000 0.02362 0.02283 2.02987 A30 1.63324 0.00028 0.00000 0.03605 0.03597 1.66921 A31 1.48963 0.00052 0.00000 0.02381 0.02350 1.51312 A32 2.16108 0.00045 0.00000 0.00034 0.00034 2.16142 A33 2.08656 -0.00021 0.00000 -0.00238 -0.00238 2.08418 A34 2.03554 -0.00024 0.00000 0.00204 0.00204 2.03758 A35 2.12303 0.00019 0.00000 -0.00018 -0.00018 2.12285 A36 2.08784 0.00029 0.00000 0.00444 0.00444 2.09227 A37 2.07231 -0.00048 0.00000 -0.00426 -0.00426 2.06805 A38 2.09470 -0.00018 0.00000 -0.00153 -0.00153 2.09317 A39 2.10534 0.00017 0.00000 0.00140 0.00140 2.10675 A40 2.08314 0.00001 0.00000 0.00012 0.00012 2.08326 A41 2.09487 0.00016 0.00000 0.00132 0.00132 2.09619 A42 2.09351 0.00002 0.00000 -0.00123 -0.00123 2.09227 A43 2.09480 -0.00018 0.00000 -0.00008 -0.00008 2.09472 A44 2.08731 -0.00014 0.00000 -0.00134 -0.00134 2.08597 A45 2.08641 0.00004 0.00000 0.00110 0.00110 2.08752 A46 2.10946 0.00010 0.00000 0.00024 0.00024 2.10970 A47 2.13090 0.00021 0.00000 -0.00032 -0.00032 2.13058 A48 2.07129 -0.00015 0.00000 0.00083 0.00083 2.07212 A49 2.08100 -0.00006 0.00000 -0.00051 -0.00051 2.08049 A50 2.07806 -0.00009 0.00000 0.00150 0.00150 2.07956 A51 2.07941 -0.00042 0.00000 -0.00892 -0.00892 2.07049 A52 2.12572 0.00050 0.00000 0.00742 0.00742 2.13313 A53 2.12478 -0.00034 0.00000 -0.00212 -0.00212 2.12265 A54 2.07944 0.00017 0.00000 0.00042 0.00042 2.07986 A55 2.07895 0.00017 0.00000 0.00172 0.00172 2.08067 A56 2.09403 -0.00005 0.00000 0.00292 0.00292 2.09695 A57 2.07765 0.00003 0.00000 -0.00200 -0.00200 2.07566 A58 2.11151 0.00002 0.00000 -0.00092 -0.00092 2.11058 A59 1.58794 0.00263 0.00000 0.05512 0.05512 1.64306 A60 1.82054 0.00041 0.00000 0.00580 0.00580 1.82634 A61 3.10427 0.00031 0.00000 -0.04296 -0.04296 3.06131 A62 3.04948 -0.00022 0.00000 -0.03230 -0.03229 3.01719 D1 3.11979 0.00010 0.00000 0.01569 0.01569 3.13548 D2 -1.09170 0.00024 0.00000 0.01830 0.01825 -1.07345 D3 1.04822 -0.00005 0.00000 0.01219 0.01224 1.06046 D4 0.01624 -0.00003 0.00000 0.00262 0.00262 0.01885 D5 -3.13115 0.00006 0.00000 0.00610 0.00610 -3.12505 D6 -3.13873 0.00005 0.00000 -0.00092 -0.00092 -3.13965 D7 0.00731 0.00001 0.00000 -0.00287 -0.00287 0.00444 D8 0.00885 -0.00005 0.00000 -0.00453 -0.00452 0.00432 D9 -3.12830 -0.00009 0.00000 -0.00648 -0.00648 -3.13477 D10 -3.14108 -0.00002 0.00000 0.00122 0.00123 -3.13985 D11 0.00041 -0.00004 0.00000 -0.00070 -0.00070 -0.00029 D12 -0.00498 0.00006 0.00000 0.00454 0.00454 -0.00044 D13 3.13652 0.00005 0.00000 0.00261 0.00260 3.13912 D14 0.00063 -0.00006 0.00000 -0.00059 -0.00059 0.00004 D15 -3.13124 -0.00002 0.00000 -0.00616 -0.00618 -3.13741 D16 3.13785 -0.00002 0.00000 0.00132 0.00133 3.13918 D17 0.00598 0.00002 0.00000 -0.00425 -0.00426 0.00172 D18 3.11429 0.00013 0.00000 0.01441 0.01436 3.12865 D19 -0.01349 0.00015 0.00000 0.00547 0.00547 -0.00802 D20 -0.03722 0.00010 0.00000 0.02011 0.02007 -0.01715 D21 3.11818 0.00011 0.00000 0.01117 0.01118 3.12936 D22 -0.38046 0.00015 0.00000 0.02275 0.02268 -0.35778 D23 -3.11674 -0.00038 0.00000 0.00144 0.00139 -3.11535 D24 1.68699 0.00015 0.00000 -0.00882 -0.00867 1.67832 D25 2.74711 0.00013 0.00000 0.03176 0.03168 2.77879 D26 0.01082 -0.00039 0.00000 0.01046 0.01039 0.02121 D27 -1.46863 0.00013 0.00000 0.00020 0.00033 -1.46830 D28 0.01748 -0.00014 0.00000 -0.00549 -0.00548 0.01200 D29 -3.12976 -0.00005 0.00000 -0.00029 -0.00028 -3.13003 D30 -3.11101 -0.00011 0.00000 -0.01379 -0.01385 -3.12486 D31 0.02494 -0.00002 0.00000 -0.00859 -0.00864 0.01630 D32 -2.95766 -0.00068 0.00000 -0.05272 -0.05240 -3.01006 D33 0.22453 -0.00018 0.00000 0.01569 0.01547 0.23999 D34 -1.27785 -0.00058 0.00000 -0.01053 -0.01038 -1.28823 D35 -0.24008 -0.00007 0.00000 -0.02740 -0.02716 -0.26724 D36 2.94211 0.00043 0.00000 0.04101 0.04071 2.98282 D37 1.43974 0.00003 0.00000 0.01480 0.01486 1.45460 D38 1.34636 0.00039 0.00000 -0.01646 -0.01630 1.33006 D39 -1.75463 0.00088 0.00000 0.05195 0.05157 -1.70307 D40 3.02617 0.00049 0.00000 0.02573 0.02572 3.05189 D41 -2.57607 0.00078 0.00000 -0.31082 -0.31084 -2.88691 D42 -0.30566 -0.00065 0.00000 -0.34551 -0.34549 -0.65115 D43 1.74199 -0.00019 0.00000 -0.33576 -0.33575 1.40623 D44 0.01463 -0.00018 0.00000 0.00296 0.00319 0.01782 D45 -3.12444 -0.00016 0.00000 0.00450 0.00472 -3.11972 D46 3.11711 -0.00069 0.00000 -0.06372 -0.06430 3.05281 D47 -0.02196 -0.00067 0.00000 -0.06219 -0.06276 -0.08472 D48 -1.65580 0.00004 0.00000 -0.01993 -0.01958 -1.67538 D49 1.48831 0.00006 0.00000 -0.01840 -0.01805 1.47027 D50 -1.65814 -0.00026 0.00000 0.25471 0.25447 -1.40367 D51 0.54615 -0.00028 0.00000 0.25053 0.25054 0.79669 D52 2.54836 0.00044 0.00000 0.27045 0.27069 2.81906 D53 3.13625 -0.00002 0.00000 -0.00026 -0.00025 3.13600 D54 -0.00810 -0.00008 0.00000 -0.00277 -0.00277 -0.01087 D55 -0.00779 -0.00004 0.00000 -0.00175 -0.00175 -0.00955 D56 3.13104 -0.00010 0.00000 -0.00427 -0.00427 3.12677 D57 -3.13739 0.00000 0.00000 -0.00152 -0.00152 -3.13891 D58 0.00314 0.00001 0.00000 -0.00040 -0.00040 0.00274 D59 0.00655 0.00002 0.00000 -0.00009 -0.00009 0.00646 D60 -3.13611 0.00003 0.00000 0.00102 0.00102 -3.13508 D61 0.00448 0.00005 0.00000 0.00242 0.00242 0.00690 D62 -3.14103 0.00000 0.00000 0.00053 0.00053 -3.14050 D63 -3.13438 0.00010 0.00000 0.00490 0.00489 -3.12948 D64 0.00330 0.00006 0.00000 0.00301 0.00300 0.00630 D65 0.00046 -0.00002 0.00000 -0.00124 -0.00124 -0.00078 D66 3.13870 -0.00002 0.00000 -0.00091 -0.00091 3.13779 D67 -3.13727 0.00002 0.00000 0.00063 0.00062 -3.13665 D68 0.00097 0.00002 0.00000 0.00096 0.00096 0.00192 D69 -0.00170 -0.00000 0.00000 -0.00057 -0.00056 -0.00226 D70 3.13784 0.00000 0.00000 -0.00057 -0.00057 3.13727 D71 -3.13993 -0.00000 0.00000 -0.00089 -0.00089 -3.14083 D72 -0.00040 0.00000 0.00000 -0.00090 -0.00090 -0.00130 D73 -3.13908 -0.00006 0.00000 -0.00028 -0.00028 -3.13936 D74 0.00226 0.00006 0.00000 0.00123 0.00123 0.00349 D75 -0.00084 -0.00006 0.00000 0.00005 0.00005 -0.00079 D76 3.14050 0.00006 0.00000 0.00157 0.00157 -3.14112 D77 -0.00198 0.00000 0.00000 0.00123 0.00123 -0.00076 D78 3.14068 -0.00001 0.00000 0.00010 0.00010 3.14078 D79 -3.14149 -0.00000 0.00000 0.00123 0.00123 -3.14026 D80 0.00117 -0.00001 0.00000 0.00011 0.00011 0.00128 D81 -0.00853 0.00004 0.00000 0.00059 0.00057 -0.00796 D82 3.13316 0.00005 0.00000 0.00255 0.00254 3.13571 D83 3.13870 -0.00005 0.00000 -0.00461 -0.00463 3.13406 D84 -0.00279 -0.00003 0.00000 -0.00265 -0.00266 -0.00545 Item Value Threshold Converged? Maximum Force 0.016551 0.000450 NO RMS Force 0.002125 0.000300 NO Maximum Displacement 0.483460 0.001800 NO RMS Displacement 0.084003 0.001200 NO Predicted change in Energy=-3.731132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.045474 -1.028628 -0.317034 2 8 0 -6.343669 0.013821 0.403764 3 6 0 -5.000114 0.112137 0.257412 4 6 0 -4.229132 -0.713976 -0.564555 5 6 0 -2.853336 -0.524952 -0.637460 6 6 0 -2.206737 0.477310 0.093856 7 6 0 -0.760718 0.691123 0.050773 8 6 0 0.138461 -0.286690 -0.361797 9 6 0 1.569813 -0.184102 -0.278763 10 6 0 2.252772 0.938597 0.262665 11 6 0 3.625154 0.985996 0.325687 12 6 0 4.385660 -0.088452 -0.159449 13 6 0 3.747991 -1.210664 -0.707491 14 6 0 2.374939 -1.249856 -0.762636 15 1 0 1.887394 -2.119381 -1.187948 16 1 0 4.341656 -2.031890 -1.082428 17 7 0 5.803608 -0.036332 -0.098032 18 8 0 6.464752 -0.995674 -0.534337 19 8 0 6.341451 0.969793 0.393008 20 1 0 4.129024 1.846742 0.741317 21 1 0 1.690005 1.784234 0.632819 22 1 0 -0.252293 -1.160059 -0.874810 23 1 0 -0.405419 1.485005 0.687528 24 6 0 -3.004435 1.300584 0.904846 25 6 0 -4.373149 1.124037 0.993101 26 1 0 -4.977149 1.762335 1.626547 27 1 0 -2.535377 2.093622 1.475898 28 1 0 -2.280902 -1.177383 -1.285737 29 1 0 -4.686077 -1.499684 -1.149247 30 1 0 -8.092796 -0.920830 -0.046307 31 1 0 -6.927982 -0.900534 -1.395236 32 1 0 -6.685241 -2.014986 -0.017227 33 8 0 -0.766660 2.300556 -1.483236 34 1 0 0.169310 2.238355 -1.651858 35 1 0 -0.126813 -1.533805 1.670716 36 8 0 -0.301146 -2.145365 2.422725 37 1 0 0.212360 -1.793924 3.142544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.448717 0.000000 3 C 2.411396 1.355074 0.000000 4 C 2.844654 2.436924 1.397321 0.000000 5 C 4.234429 3.681963 2.411500 1.390633 0.000000 6 C 5.084296 4.174335 2.821889 2.437776 1.399087 7 C 6.526177 5.634951 4.283737 3.792470 2.516258 8 C 7.222285 6.534095 5.191092 4.393126 3.013903 9 C 8.656666 7.945327 6.598423 5.830112 4.450741 10 C 9.521734 8.647191 7.299823 6.740206 5.387443 11 C 10.878148 10.016419 8.669691 8.085310 6.721715 12 C 11.470815 10.744588 9.397168 8.646967 7.267881 13 C 10.802059 10.226234 8.900010 7.993849 6.637215 14 C 9.433541 8.886591 7.568813 6.628738 5.279774 15 H 9.041260 8.650694 7.382852 6.306796 5.031875 16 H 11.456836 10.980431 9.677845 8.686973 7.364561 17 N 12.889202 12.157741 10.810587 10.066416 8.687486 18 O 13.512014 12.882343 11.545443 10.697636 9.330540 19 O 13.553878 12.721095 11.374755 10.746591 9.372312 20 H 11.586945 10.637239 9.305062 8.838629 7.501954 21 H 9.226213 8.229626 6.906123 6.535361 5.252419 22 H 6.817309 6.333846 5.044027 4.013788 2.687958 23 H 7.170623 6.124355 4.814664 4.585195 3.433340 24 C 4.821641 3.613492 2.411289 2.778035 2.394603 25 C 3.673110 2.337273 1.399380 2.413571 2.772675 26 H 3.980571 2.533747 2.144344 3.390070 3.855904 27 H 5.770964 4.469691 3.389089 3.861977 3.379988 28 H 4.864325 4.558449 3.382053 2.128485 1.083332 29 H 2.545826 2.729497 2.162238 1.080740 2.137982 30 H 1.087104 2.033613 3.274744 3.903751 5.287544 31 H 1.092123 2.100921 2.733756 2.829951 4.161493 32 H 1.092042 2.099992 2.727587 2.832784 4.157931 33 O 7.201874 6.316086 5.073575 4.681889 3.612900 34 H 8.031690 7.182829 5.906696 5.407844 4.219154 35 H 7.216247 6.530667 5.334380 4.743161 3.712060 36 O 7.364737 6.726840 5.644926 5.138268 4.301645 37 H 8.076541 7.331465 6.255153 5.885213 5.029634 6 7 8 9 10 6 C 0.000000 7 C 1.462375 0.000000 8 C 2.508240 1.390991 0.000000 9 C 3.852096 2.511173 1.437424 0.000000 10 C 4.486480 3.031050 2.522219 1.421277 0.000000 11 C 5.858622 4.404362 3.774836 2.441089 1.374645 12 C 6.621476 5.209332 4.256635 2.819997 2.404625 13 C 6.241009 4.951790 3.741916 2.445833 2.792168 14 C 4.970758 3.776425 2.467832 1.420631 2.419812 15 H 5.014752 4.055350 2.664592 2.161662 3.404263 16 H 7.110638 5.893485 4.607806 3.426852 3.872532 17 N 8.029090 6.606188 5.676807 4.240227 3.699868 18 O 8.818108 7.442786 6.368233 4.968339 4.702913 19 O 8.567587 7.115869 6.373818 4.954924 4.090874 20 H 6.514324 5.071675 4.657573 3.422638 2.138728 21 H 4.145254 2.745854 2.772233 2.172504 1.081121 22 H 2.727479 2.131214 1.085654 2.151240 3.460282 23 H 2.147706 1.077935 2.129740 2.760648 2.746826 24 C 1.404210 2.476923 3.741873 4.952672 5.308640 25 C 2.433154 3.758331 4.917370 6.216725 6.668640 26 H 3.416959 4.626969 5.858454 7.090947 7.403410 27 H 2.151862 2.673462 4.023980 5.011930 5.072710 28 H 2.155641 2.754729 2.738671 4.102269 5.237282 29 H 3.406015 4.652754 5.036626 6.451718 7.489081 30 H 6.051457 7.507808 8.261674 9.693442 10.515879 31 H 5.138677 6.531420 7.167944 8.600715 9.508800 32 H 5.126488 6.513649 7.047599 8.459696 9.417541 33 O 2.808071 2.223396 2.961538 3.617096 3.744339 34 H 3.434297 2.481498 2.835676 3.116905 3.113773 35 H 3.295020 2.824244 2.399329 2.915597 3.709151 36 O 3.991658 3.725994 3.376610 3.826889 4.549635 37 H 4.506111 4.084286 3.815446 4.017405 4.463592 11 12 13 14 15 11 C 0.000000 12 C 1.402913 0.000000 13 C 2.430609 1.402260 0.000000 14 C 2.783256 2.399103 1.374717 0.000000 15 H 3.867074 3.379914 2.125659 1.083819 0.000000 16 H 3.406435 2.151925 1.080476 2.140518 2.458086 17 N 2.443431 1.420234 2.444598 3.697311 4.567684 18 O 3.567909 2.299177 2.730750 4.104059 4.758374 19 O 2.717179 2.291333 3.562517 4.689943 5.646329 20 H 1.080518 2.149934 3.404698 3.863626 4.947434 21 H 2.115730 3.376566 3.873132 3.409124 4.311886 22 H 4.591442 4.813595 4.004101 2.631159 2.365717 23 H 4.077433 5.113470 5.144271 4.160869 4.665405 24 C 6.662270 7.594448 7.382496 6.182467 6.325025 25 C 8.027288 8.917132 8.619499 7.365777 7.380457 26 H 8.734675 9.709654 9.508655 8.296667 8.373234 27 H 6.364115 7.438855 7.427396 6.348314 6.663811 28 H 6.492949 6.848164 6.056652 4.685696 4.274532 29 H 8.799465 9.234051 8.450573 7.076004 6.602730 30 H 11.877909 12.506699 11.862774 10.497374 10.116525 31 H 10.857681 11.409871 10.702596 9.330946 8.901652 32 H 10.743730 11.238177 10.486931 9.122934 8.652836 33 O 4.928316 5.831482 5.771700 4.795241 5.164014 34 H 4.173960 5.041719 5.059103 4.221745 4.707111 35 H 4.715480 5.079465 4.557893 3.501513 3.545686 36 O 5.442317 5.732771 5.202636 4.255572 4.222244 37 H 5.225878 5.588222 5.259624 4.497020 4.654549 16 17 18 19 20 16 H 0.000000 17 N 2.662441 0.000000 18 O 2.425218 1.244110 0.000000 19 O 3.896947 1.242048 2.176748 0.000000 20 H 4.291276 2.656070 3.893873 2.405242 0.000000 21 H 4.953395 4.557448 5.646977 4.728294 2.442231 22 H 4.680551 6.208066 6.727677 7.044224 5.554157 23 H 6.167334 6.440776 7.405807 6.772919 4.549167 24 C 8.307809 8.965195 9.849342 9.365734 7.156205 25 C 9.498185 10.300651 11.148379 10.732500 8.536548 26 H 10.419924 11.064994 11.966333 11.413169 9.149489 27 H 8.417747 8.749436 9.725591 9.012974 6.709307 28 H 6.680553 8.250573 8.779754 9.042871 7.371665 29 H 9.043654 10.643305 11.179138 11.405404 9.616591 30 H 12.526915 13.924621 14.565918 14.564166 12.555983 31 H 11.330602 12.826651 13.420712 13.519385 11.591798 32 H 11.078240 12.644879 13.199573 13.370561 11.508113 33 O 6.710114 7.109730 8.003678 7.471042 5.396509 34 H 5.997309 6.271674 7.165221 6.624655 4.643273 35 H 5.272106 6.367165 6.971411 7.052586 5.513985 36 O 5.818469 6.933272 7.472843 7.612361 6.196004 37 H 5.912538 6.697202 7.297196 7.263871 5.861792 21 22 23 24 25 21 H 0.000000 22 H 3.835926 0.000000 23 H 2.117388 3.075827 0.000000 24 C 4.727122 4.098319 2.614598 0.000000 25 C 6.109624 5.068298 3.995817 1.382873 0.000000 26 H 6.740840 6.092736 4.675402 2.150736 1.083279 27 H 4.319764 4.617872 2.351311 1.083986 2.133213 28 H 5.312263 2.069883 3.807824 3.385627 3.855792 29 H 7.390149 4.455233 5.532282 3.858590 3.401689 30 H 10.172600 7.887784 8.088407 5.633009 4.370083 31 H 9.251523 6.700971 7.250692 5.052674 4.041065 32 H 9.219620 6.545928 7.223765 5.039004 4.027406 33 O 3.283212 3.551142 2.346877 3.422063 4.530254 34 H 2.781814 3.511520 2.524000 4.181962 5.373216 35 H 3.922683 2.575875 3.187082 4.111085 5.055161 36 O 4.755018 3.441940 4.025092 4.635330 5.414243 37 H 4.613607 4.093510 4.142479 4.993099 5.844784 26 27 28 29 30 26 H 0.000000 27 H 2.468744 0.000000 28 H 4.938935 4.288457 0.000000 29 H 4.293078 4.942545 2.430509 0.000000 30 H 4.439040 6.502995 5.948119 3.627297 0.000000 31 H 4.475242 6.041801 4.656607 2.333587 1.782362 32 H 4.459566 6.027559 4.659281 2.354499 1.783041 33 O 5.262000 3.453643 3.798420 5.469478 8.131074 34 H 6.120504 4.137528 4.219580 6.148198 8.990030 35 H 5.864490 4.358596 3.675289 5.360993 8.171951 36 O 6.145651 4.884392 4.313828 5.692408 8.264709 37 H 6.471185 5.043886 5.119195 6.519259 8.939054 31 32 33 34 35 31 H 0.000000 32 H 1.788809 0.000000 33 O 6.943817 7.470119 0.000000 34 H 7.764665 8.230905 0.953070 0.000000 35 H 7.487122 6.789232 5.005910 5.035512 0.000000 36 O 7.748638 6.835718 5.936282 6.003379 0.984843 37 H 8.507296 7.590120 6.254685 6.264776 1.532638 36 37 36 O 0.000000 37 H 0.951493 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.974778 -0.903736 -0.716032 2 8 0 -6.291849 -0.032372 0.218373 3 6 0 -4.945270 0.088645 0.127239 4 6 0 -4.153660 -0.555825 -0.826971 5 6 0 -2.776733 -0.361061 -0.826987 6 6 0 -2.149200 0.469023 0.108217 7 6 0 -0.702822 0.681728 0.144113 8 6 0 0.207242 -0.195042 -0.437191 9 6 0 1.636045 -0.116841 -0.300837 10 6 0 2.304370 0.869658 0.473883 11 6 0 3.674770 0.898118 0.578010 12 6 0 4.448071 -0.057983 -0.097298 13 6 0 3.825182 -1.042830 -0.877311 14 6 0 2.453911 -1.064854 -0.972074 15 1 0 1.977833 -1.827832 -1.576953 16 1 0 4.428722 -1.772805 -1.397218 17 7 0 5.864057 -0.024745 0.007307 18 8 0 6.536705 -0.877713 -0.599159 19 8 0 6.388666 0.858414 0.705519 20 1 0 4.167414 1.654410 1.172016 21 1 0 1.731805 1.624393 0.994814 22 1 0 -0.169951 -0.944302 -1.126380 23 1 0 -0.363967 1.328119 0.937397 24 6 0 -2.967249 1.113047 1.050467 25 6 0 -4.337482 0.927349 1.068215 26 1 0 -4.957378 1.425667 1.803675 27 1 0 -2.513081 1.771555 1.781989 28 1 0 -2.188019 -0.870081 -1.580593 29 1 0 -4.595398 -1.204426 -1.570062 30 1 0 -8.028464 -0.849365 -0.454142 31 1 0 -6.831428 -0.559392 -1.742487 32 1 0 -6.620702 -1.931800 -0.614690 33 8 0 -0.673647 2.569615 -1.029992 34 1 0 0.266198 2.539528 -1.185327 35 1 0 -0.105550 -1.828605 1.292089 36 8 0 -0.297261 -2.579721 1.899533 37 1 0 0.198282 -2.384004 2.687868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8748472 0.0965781 0.0935376 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1524.3443508008 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.62D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999933 0.011447 0.001138 0.000875 Ang= 1.32 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= 27216432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1602 1175. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2431 1623. Error on total polarization charges = 0.02498 SCF Done: E(RB3LYP) = -1012.42132890 A.U. after 14 cycles NFock= 14 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 0.005222635 0.006215904 0.003882925 2 8 -0.010033627 -0.007020781 -0.003861407 3 6 0.003300063 -0.000151495 -0.000575726 4 6 0.001189224 -0.000075248 -0.000296955 5 6 -0.000878824 -0.000313110 0.000227817 6 6 -0.000783194 0.000544009 -0.001087885 7 6 0.005731840 -0.007621009 -0.003260351 8 6 0.001777500 0.006172358 0.003862554 9 6 -0.007925416 -0.001577905 -0.000673726 10 6 0.000968416 0.000485872 0.000431652 11 6 -0.001327751 0.000257127 -0.000010122 12 6 -0.001191622 -0.000714696 -0.000249431 13 6 -0.001578438 -0.000542851 -0.000409162 14 6 0.001446807 -0.000909577 -0.000365012 15 1 0.000035070 0.000010166 0.000021137 16 1 -0.000013045 -0.000018792 0.000029914 17 7 -0.002234054 -0.000644817 -0.000239903 18 8 0.001274813 -0.000700782 -0.000338384 19 8 0.003716955 0.002306448 0.001160756 20 1 -0.000183645 0.000025626 -0.000073275 21 1 -0.000248398 0.000324997 0.000165721 22 1 0.002229700 0.000278251 0.000387485 23 1 0.000070998 0.000913402 0.000532230 24 6 -0.000026026 -0.000157023 -0.000178843 25 6 0.000209537 0.000430480 0.000233439 26 1 -0.000022468 -0.000019753 0.000008465 27 1 0.000019592 0.000067658 0.000182045 28 1 -0.000842261 0.000394033 0.000015358 29 1 0.000039797 -0.000029549 0.000004708 30 1 0.000612973 0.000550832 0.000384629 31 1 0.000016912 0.000140257 0.000380508 32 1 -0.000015558 0.000308015 0.000043176 33 8 -0.012578960 0.000993462 0.003137747 34 1 0.012077874 -0.000585829 -0.002745232 35 1 -0.002694943 -0.007121436 0.008858213 36 8 -0.004861215 0.002690838 -0.019975639 37 1 0.007498739 0.005094918 0.010390573 ------------------------------------------------------------------- Cartesian Forces: Max 0.019975639 RMS 0.003811680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013798374 RMS 0.002130648 Search for a saddle point. Step number 33 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06449 -0.00331 0.00024 0.00142 0.00226 Eigenvalues --- 0.00510 0.00615 0.00892 0.01169 0.01360 Eigenvalues --- 0.01422 0.01527 0.01630 0.01675 0.01723 Eigenvalues --- 0.01733 0.01894 0.02052 0.02101 0.02190 Eigenvalues --- 0.02250 0.02335 0.02477 0.02597 0.02667 Eigenvalues --- 0.02684 0.02701 0.02726 0.02869 0.03748 Eigenvalues --- 0.04448 0.05772 0.06026 0.06214 0.07203 Eigenvalues --- 0.07375 0.07753 0.08116 0.08411 0.08497 Eigenvalues --- 0.10387 0.10404 0.10663 0.10856 0.11136 Eigenvalues --- 0.11323 0.11738 0.11840 0.12184 0.12639 Eigenvalues --- 0.13075 0.13864 0.14688 0.15426 0.15489 Eigenvalues --- 0.16237 0.16741 0.17016 0.17195 0.17974 Eigenvalues --- 0.18848 0.19042 0.19306 0.19832 0.20940 Eigenvalues --- 0.23182 0.23600 0.24004 0.25509 0.27181 Eigenvalues --- 0.27835 0.28432 0.29497 0.31884 0.32451 Eigenvalues --- 0.33040 0.33141 0.33483 0.33835 0.33855 Eigenvalues --- 0.34634 0.34663 0.34763 0.34885 0.35096 Eigenvalues --- 0.35280 0.35624 0.36043 0.36292 0.37435 Eigenvalues --- 0.38523 0.39056 0.40468 0.41046 0.41543 Eigenvalues --- 0.42887 0.43137 0.43458 0.43626 0.44202 Eigenvalues --- 0.45724 0.46704 0.48094 0.48750 0.53822 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 -0.84654 0.19582 0.18605 -0.12650 0.12132 D37 D24 D23 D36 D26 1 -0.11974 -0.11553 0.11472 -0.11393 0.10375 RFO step: Lambda0=1.573323655D-04 Lambda=-4.37131025D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07474089 RMS(Int)= 0.01908487 Iteration 2 RMS(Cart)= 0.01996908 RMS(Int)= 0.00119536 Iteration 3 RMS(Cart)= 0.00116357 RMS(Int)= 0.00009993 Iteration 4 RMS(Cart)= 0.00000224 RMS(Int)= 0.00009991 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73768 -0.01035 0.00000 -0.07119 -0.07119 2.66649 R2 2.05433 -0.00044 0.00000 0.00022 0.00022 2.05454 R3 2.06381 -0.00036 0.00000 0.00158 0.00158 2.06540 R4 2.06366 -0.00027 0.00000 0.00199 0.00199 2.06565 R5 2.56072 0.00424 0.00000 0.02811 0.02811 2.58883 R6 2.64055 0.00061 0.00000 -0.00087 -0.00087 2.63968 R7 2.64445 0.00010 0.00000 -0.00146 -0.00146 2.64298 R8 2.62792 -0.00048 0.00000 -0.00079 -0.00079 2.62713 R9 2.04230 0.00000 0.00000 -0.00012 -0.00012 2.04218 R10 2.64389 0.00042 0.00000 -0.00122 -0.00122 2.64267 R11 2.04720 -0.00069 0.00000 -0.00310 -0.00310 2.04410 R12 2.76349 0.00183 0.00000 0.01516 0.01516 2.77865 R13 2.65357 0.00029 0.00000 0.00113 0.00113 2.65470 R14 2.62859 -0.00685 0.00000 -0.01625 -0.01625 2.61234 R15 2.03700 0.00101 0.00000 0.00678 0.00678 2.04378 R16 4.20161 0.00003 0.00000 -0.10867 -0.10867 4.09294 R17 2.71634 -0.00739 0.00000 -0.03625 -0.03625 2.68009 R18 2.05159 -0.00121 0.00000 -0.00343 -0.00343 2.04816 R19 4.53407 -0.00095 0.00000 0.00414 0.00414 4.53822 R20 2.68582 0.00067 0.00000 0.00616 0.00616 2.69199 R21 2.68460 0.00094 0.00000 0.00722 0.00722 2.69182 R22 2.59770 -0.00062 0.00000 -0.00318 -0.00318 2.59453 R23 2.04302 0.00044 0.00000 0.00173 0.00173 2.04476 R24 2.65112 0.00092 0.00000 0.00281 0.00281 2.65393 R25 2.04188 -0.00009 0.00000 0.00019 0.00019 2.04207 R26 2.64989 0.00107 0.00000 0.00530 0.00530 2.65519 R27 2.68385 0.00281 0.00000 0.00557 0.00557 2.68942 R28 2.59784 -0.00092 0.00000 -0.00550 -0.00550 2.59234 R29 2.04180 -0.00000 0.00000 0.00003 0.00003 2.04183 R30 2.04812 -0.00003 0.00000 -0.00004 -0.00004 2.04808 R31 2.35103 0.00134 0.00000 0.00579 0.00579 2.35682 R32 2.34713 0.00394 0.00000 0.01259 0.01259 2.35972 R33 2.61325 -0.00006 0.00000 -0.00012 -0.00012 2.61313 R34 2.04844 0.00015 0.00000 0.00040 0.00040 2.04884 R35 2.04710 0.00001 0.00000 -0.00012 -0.00012 2.04698 R36 1.80104 0.01238 0.00000 0.04263 0.04263 1.84368 R37 1.86108 -0.01262 0.00000 -0.04288 -0.04288 1.81821 R38 1.79806 0.01380 0.00000 0.04733 0.04733 1.84539 A1 1.84569 -0.00122 0.00000 -0.00063 -0.00065 1.84505 A2 1.93338 -0.00000 0.00000 0.01199 0.01193 1.94531 A3 1.93215 0.00003 0.00000 0.01239 0.01234 1.94448 A4 1.91545 0.00045 0.00000 -0.00754 -0.00756 1.90790 A5 1.91664 0.00040 0.00000 -0.00849 -0.00850 1.90814 A6 1.91930 0.00031 0.00000 -0.00771 -0.00779 1.91150 A7 2.07007 -0.00127 0.00000 -0.00718 -0.00718 2.06289 A8 2.17451 0.00037 0.00000 -0.00170 -0.00170 2.17281 A9 2.02629 0.00005 0.00000 0.00003 0.00003 2.02632 A10 2.08238 -0.00042 0.00000 0.00167 0.00167 2.08406 A11 2.09018 0.00038 0.00000 -0.00056 -0.00056 2.08963 A12 2.11154 -0.00015 0.00000 0.00127 0.00127 2.11281 A13 2.08146 -0.00023 0.00000 -0.00071 -0.00071 2.08075 A14 2.12609 0.00018 0.00000 0.00162 0.00162 2.12771 A15 2.06267 -0.00062 0.00000 -0.00658 -0.00658 2.05608 A16 2.09442 0.00044 0.00000 0.00494 0.00493 2.09935 A17 2.14877 0.00274 0.00000 0.01518 0.01518 2.16395 A18 2.04805 -0.00065 0.00000 -0.00313 -0.00312 2.04493 A19 2.08635 -0.00209 0.00000 -0.01205 -0.01205 2.07430 A20 2.14738 0.00290 0.00000 0.02973 0.02945 2.17683 A21 2.00006 -0.00148 0.00000 -0.02808 -0.02824 1.97182 A22 1.69463 -0.00223 0.00000 -0.02014 -0.02054 1.67409 A23 2.07129 -0.00133 0.00000 -0.01897 -0.01944 2.05185 A24 1.88172 0.00134 0.00000 0.02233 0.02240 1.90412 A25 1.44580 -0.00006 0.00000 0.03595 0.03615 1.48195 A26 2.18511 0.00022 0.00000 -0.00536 -0.00555 2.17956 A27 2.06348 0.00138 0.00000 0.02543 0.02529 2.08877 A28 1.61347 -0.00037 0.00000 0.00107 0.00102 1.61449 A29 2.02987 -0.00157 0.00000 -0.02288 -0.02296 2.00691 A30 1.66921 -0.00006 0.00000 0.02038 0.02053 1.68974 A31 1.51312 0.00023 0.00000 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2.07956 -0.00070 0.00000 -0.00492 -0.00492 2.07464 A51 2.07049 0.00297 0.00000 0.02052 0.02052 2.09101 A52 2.13313 -0.00227 0.00000 -0.01560 -0.01560 2.11754 A53 2.12265 0.00060 0.00000 0.00326 0.00326 2.12591 A54 2.07986 -0.00023 0.00000 -0.00176 -0.00177 2.07810 A55 2.08067 -0.00037 0.00000 -0.00150 -0.00150 2.07916 A56 2.09695 -0.00009 0.00000 -0.00289 -0.00289 2.09406 A57 2.07566 0.00002 0.00000 0.00173 0.00173 2.07738 A58 2.11058 0.00007 0.00000 0.00117 0.00116 2.11175 A59 1.64306 0.00098 0.00000 0.07501 0.07501 1.71808 A60 1.82634 -0.00009 0.00000 0.00012 0.00012 1.82646 A61 3.06131 0.00086 0.00000 -0.00736 -0.00736 3.05395 A62 3.01719 -0.00001 0.00000 -0.03108 -0.03108 2.98611 D1 3.13548 -0.00005 0.00000 0.01481 0.01481 -3.13290 D2 -1.07345 -0.00024 0.00000 0.01179 0.01174 -1.06171 D3 1.06046 0.00017 0.00000 0.01874 0.01880 1.07925 D4 0.01885 -0.00010 0.00000 -0.02916 -0.02915 -0.01030 D5 -3.12505 -0.00013 0.00000 -0.02633 -0.02633 3.13180 D6 -3.13965 0.00002 0.00000 0.00461 0.00460 -3.13505 D7 0.00444 0.00001 0.00000 0.00164 0.00164 0.00608 D8 0.00432 0.00005 0.00000 0.00170 0.00170 0.00602 D9 -3.13477 0.00004 0.00000 -0.00126 -0.00127 -3.13604 D10 -3.13985 -0.00001 0.00000 -0.00363 -0.00363 3.13970 D11 -0.00029 0.00002 0.00000 -0.00193 -0.00193 -0.00222 D12 -0.00044 -0.00003 0.00000 -0.00097 -0.00097 -0.00141 D13 3.13912 -0.00001 0.00000 0.00073 0.00074 3.13985 D14 0.00004 -0.00002 0.00000 -0.00068 -0.00068 -0.00063 D15 -3.13741 0.00011 0.00000 0.00439 0.00438 -3.13303 D16 3.13918 -0.00000 0.00000 0.00224 0.00224 3.14142 D17 0.00172 0.00012 0.00000 0.00731 0.00729 0.00902 D18 3.12865 -0.00009 0.00000 -0.00060 -0.00059 3.12806 D19 -0.00802 -0.00003 0.00000 -0.00103 -0.00102 -0.00904 D20 -0.01715 -0.00022 0.00000 -0.00579 -0.00580 -0.02295 D21 3.12936 -0.00016 0.00000 -0.00622 -0.00623 3.12313 D22 -0.35778 -0.00062 0.00000 -0.02693 -0.02684 -0.38462 D23 -3.11535 -0.00051 0.00000 0.02776 0.02779 -3.08756 D24 1.67832 0.00069 0.00000 -0.00040 -0.00053 1.67779 D25 2.77879 -0.00067 0.00000 -0.02646 -0.02637 2.75242 D26 0.02121 -0.00057 0.00000 0.02822 0.02826 0.04947 D27 -1.46830 0.00063 0.00000 0.00006 -0.00006 -1.46836 D28 0.01200 0.00006 0.00000 0.00180 0.00180 0.01379 D29 -3.13003 -0.00004 0.00000 -0.00395 -0.00395 -3.13399 D30 -3.12486 0.00010 0.00000 0.00131 0.00131 -3.12355 D31 0.01630 0.00000 0.00000 -0.00444 -0.00444 0.01185 D32 -3.01006 0.00015 0.00000 0.03162 0.03162 -2.97845 D33 0.23999 -0.00007 0.00000 0.06502 0.06530 0.30529 D34 -1.28823 -0.00016 0.00000 0.05670 0.05675 -1.23147 D35 -0.26724 0.00006 0.00000 -0.02645 -0.02642 -0.29366 D36 2.98282 -0.00016 0.00000 0.00696 0.00727 2.99009 D37 1.45460 -0.00025 0.00000 -0.00136 -0.00128 1.45332 D38 1.33006 0.00028 0.00000 0.02231 0.02195 1.35201 D39 -1.70307 0.00006 0.00000 0.05571 0.05563 -1.64743 D40 3.05189 -0.00003 0.00000 0.04739 0.04709 3.09898 D41 -2.88691 -0.00118 0.00000 -0.27888 -0.27887 3.11741 D42 -0.65115 0.00152 0.00000 -0.24639 -0.24685 -0.89800 D43 1.40623 0.00014 0.00000 -0.25503 -0.25459 1.15165 D44 0.01782 -0.00031 0.00000 -0.02714 -0.02735 -0.00954 D45 -3.11972 -0.00032 0.00000 -0.02402 -0.02422 3.13924 D46 3.05281 0.00008 0.00000 -0.05730 -0.05698 2.99584 D47 -0.08472 0.00006 0.00000 -0.05417 -0.05384 -0.13857 D48 -1.67538 0.00015 0.00000 -0.04220 -0.04231 -1.71769 D49 1.47027 0.00013 0.00000 -0.03907 -0.03918 1.43109 D50 -1.40367 0.00042 0.00000 0.32905 0.32897 -1.07470 D51 0.79669 0.00051 0.00000 0.32840 0.32847 1.12516 D52 2.81906 -0.00101 0.00000 0.30393 0.30394 3.12300 D53 3.13600 0.00003 0.00000 0.00398 0.00397 3.13997 D54 -0.01087 -0.00002 0.00000 -0.00074 -0.00074 -0.01162 D55 -0.00955 0.00005 0.00000 0.00095 0.00095 -0.00860 D56 3.12677 0.00000 0.00000 -0.00377 -0.00377 3.12300 D57 -3.13891 0.00001 0.00000 -0.00187 -0.00187 -3.14078 D58 0.00274 -0.00001 0.00000 -0.00431 -0.00431 -0.00157 D59 0.00646 -0.00000 0.00000 0.00103 0.00103 0.00749 D60 -3.13508 -0.00003 0.00000 -0.00141 -0.00141 -3.13649 D61 0.00690 -0.00007 0.00000 -0.00312 -0.00313 0.00377 D62 -3.14050 -0.00006 0.00000 -0.00596 -0.00597 3.13672 D63 -3.12948 -0.00003 0.00000 0.00153 0.00152 -3.12796 D64 0.00630 -0.00002 0.00000 -0.00132 -0.00132 0.00498 D65 -0.00078 0.00006 0.00000 0.00339 0.00339 0.00260 D66 3.13779 0.00003 0.00000 0.00212 0.00212 3.13990 D67 -3.13665 0.00004 0.00000 0.00620 0.00620 -3.13045 D68 0.00192 0.00002 0.00000 0.00493 0.00493 0.00686 D69 -0.00226 -0.00001 0.00000 -0.00145 -0.00145 -0.00371 D70 3.13727 0.00000 0.00000 0.00216 0.00217 3.13943 D71 -3.14083 0.00001 0.00000 -0.00019 -0.00020 -3.14102 D72 -0.00130 0.00002 0.00000 0.00342 0.00342 0.00212 D73 -3.13936 0.00005 0.00000 0.00367 0.00367 -3.13570 D74 0.00349 -0.00003 0.00000 0.00350 0.00350 0.00699 D75 -0.00079 0.00003 0.00000 0.00240 0.00240 0.00161 D76 -3.14112 -0.00005 0.00000 0.00223 0.00223 -3.13889 D77 -0.00076 -0.00001 0.00000 -0.00078 -0.00078 -0.00153 D78 3.14078 0.00001 0.00000 0.00167 0.00168 -3.14072 D79 -3.14026 -0.00003 0.00000 -0.00444 -0.00444 3.13849 D80 0.00128 -0.00001 0.00000 -0.00199 -0.00199 -0.00070 D81 -0.00796 -0.00002 0.00000 -0.00083 -0.00083 -0.00879 D82 3.13571 -0.00005 0.00000 -0.00257 -0.00257 3.13314 D83 3.13406 0.00007 0.00000 0.00492 0.00492 3.13899 D84 -0.00545 0.00005 0.00000 0.00319 0.00319 -0.00226 Item Value Threshold Converged? Maximum Force 0.013798 0.000450 NO RMS Force 0.002131 0.000300 NO Maximum Displacement 0.634535 0.001800 NO RMS Displacement 0.089956 0.001200 NO Predicted change in Energy=-3.248234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.053105 -0.958900 -0.239052 2 8 0 -6.339303 0.027924 0.473488 3 6 0 -4.984636 0.108819 0.286160 4 6 0 -4.251235 -0.729188 -0.557100 5 6 0 -2.875276 -0.563665 -0.666814 6 6 0 -2.190609 0.425635 0.046035 7 6 0 -0.736182 0.630507 -0.022807 8 6 0 0.176647 -0.330426 -0.415685 9 6 0 1.585003 -0.204064 -0.306227 10 6 0 2.239195 0.947530 0.218345 11 6 0 3.607197 1.023792 0.306586 12 6 0 4.400627 -0.049374 -0.130595 13 6 0 3.792997 -1.199775 -0.661228 14 6 0 2.425380 -1.267525 -0.744263 15 1 0 1.964027 -2.158532 -1.153989 16 1 0 4.410062 -2.020561 -0.997380 17 7 0 5.818932 0.028161 -0.042047 18 8 0 6.500876 -0.935997 -0.443044 19 8 0 6.356226 1.050543 0.432634 20 1 0 4.083855 1.908596 0.703639 21 1 0 1.653725 1.794558 0.550874 22 1 0 -0.163690 -1.202201 -0.962389 23 1 0 -0.387745 1.410026 0.640991 24 6 0 -2.954309 1.261836 0.877308 25 6 0 -4.322853 1.109919 1.004452 26 1 0 -4.897867 1.757304 1.655307 27 1 0 -2.455742 2.043989 1.438693 28 1 0 -2.339265 -1.224358 -1.334819 29 1 0 -4.736076 -1.507977 -1.128307 30 1 0 -8.093739 -0.836709 0.051107 31 1 0 -6.960004 -0.818227 -1.318916 32 1 0 -6.718609 -1.964584 0.028467 33 8 0 -0.801884 2.198036 -1.515996 34 1 0 0.154770 2.380449 -1.574267 35 1 0 -0.151112 -1.612120 1.588595 36 8 0 -0.353126 -2.241545 2.287704 37 1 0 -0.123421 -1.774818 3.114159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411045 0.000000 3 C 2.386301 1.369948 0.000000 4 C 2.829204 2.448542 1.396861 0.000000 5 C 4.218228 3.694557 2.410351 1.390216 0.000000 6 C 5.063800 4.189576 2.822165 2.437944 1.398441 7 C 6.517399 5.657241 4.291500 3.806552 2.533084 8 C 7.259166 6.586095 5.227271 4.448051 3.071108 9 C 8.671285 7.965952 6.603709 5.865183 4.489256 10 C 9.496869 8.631419 7.272672 6.748213 5.406017 11 C 10.856833 9.997623 8.640439 8.097768 6.744626 12 C 11.490299 10.757183 9.395843 8.689003 7.313739 13 C 10.856987 10.269290 8.925065 8.058658 6.698546 14 C 9.496956 8.943197 7.606867 6.700898 5.347744 15 H 9.142477 8.739254 7.449753 6.405372 5.118573 16 H 11.537174 11.041223 9.718132 8.768100 7.436933 17 N 12.911329 12.169160 10.808853 10.111732 8.736695 18 O 13.555535 12.908887 11.555966 10.754704 9.386209 19 O 13.575683 12.736714 11.380837 10.801169 9.435840 20 H 11.538764 10.593966 9.254784 8.832956 7.511307 21 H 9.165937 8.186298 6.854168 6.516553 5.249364 22 H 6.931554 6.458571 5.149676 4.134734 2.801390 23 H 7.128345 6.112226 4.790663 4.575830 3.434184 24 C 4.793543 3.625437 2.408554 2.775558 2.392282 25 C 3.644254 2.349192 1.398607 2.413688 2.772994 26 H 3.951128 2.542674 2.144667 3.390505 3.856166 27 H 5.741769 4.480868 3.386520 3.859727 3.377725 28 H 4.846799 4.564919 3.376820 2.122656 1.081689 29 H 2.541826 2.737714 2.162528 1.080676 2.137119 30 H 1.087218 2.001011 3.258189 3.891827 5.274687 31 H 1.092961 2.077006 2.708830 2.815265 4.144278 32 H 1.093094 2.076537 2.715155 2.820820 4.149361 33 O 7.118609 6.271399 5.010789 4.624517 3.556271 34 H 8.055279 7.204211 5.919036 5.487928 4.321164 35 H 7.169693 6.498224 5.293479 4.711114 3.688794 36 O 7.274571 6.654035 5.566082 5.057212 4.231513 37 H 7.741464 6.990007 5.931026 5.622307 4.830668 6 7 8 9 10 6 C 0.000000 7 C 1.470398 0.000000 8 C 2.527591 1.382390 0.000000 9 C 3.843937 2.482889 1.418243 0.000000 10 C 4.463768 3.001920 2.507841 1.424539 0.000000 11 C 5.834401 4.373570 3.758224 2.443858 1.372965 12 C 6.610690 5.182728 4.242908 2.825334 2.405694 13 C 6.240650 4.926558 3.727471 2.448000 2.792646 14 C 4.979831 3.757460 2.458235 1.424450 2.422344 15 H 5.037755 4.043444 2.661163 2.163863 3.406852 16 H 7.116281 5.870417 4.595294 3.429040 3.873012 17 N 8.019881 6.582759 5.666001 4.248515 3.705073 18 O 8.811081 7.416572 6.353214 4.971946 4.706064 19 O 8.578366 7.119418 6.388577 4.988439 4.123891 20 H 6.480781 5.039246 4.640300 3.424533 2.135868 21 H 4.111899 2.719519 2.762526 2.175738 1.082038 22 H 2.788399 2.137610 1.083839 2.117723 3.433559 23 H 2.138532 1.081521 2.112883 2.719235 2.700619 24 C 1.404807 2.475655 3.742995 4.914770 5.244568 25 C 2.435831 3.761556 4.933243 6.192511 6.610961 26 H 3.419407 4.626592 5.865008 7.051395 7.325178 27 H 2.151478 2.662855 4.000754 4.942277 4.973319 28 H 2.156694 2.780606 2.823780 4.183166 5.300161 29 H 3.405486 4.668447 5.101893 6.506308 7.516475 30 H 6.036595 7.502788 8.299007 9.705976 10.487183 31 H 5.114431 6.520328 7.210102 8.626695 9.492435 32 H 5.120179 6.521239 7.100162 8.494788 9.421184 33 O 2.740421 2.165889 2.925975 3.595950 3.717507 34 H 3.456513 2.502623 2.948158 3.214530 3.100248 35 H 3.269784 2.822819 2.401521 2.930370 3.760713 36 O 3.938943 3.705925 3.352812 3.825722 4.601366 37 H 4.304491 4.000203 3.825716 4.133402 4.623729 11 12 13 14 15 11 C 0.000000 12 C 1.404402 0.000000 13 C 2.432167 1.405065 0.000000 14 C 2.784081 2.400433 1.371809 0.000000 15 H 3.867877 3.381257 2.123007 1.083797 0.000000 16 H 3.407786 2.153366 1.080490 2.137778 2.454924 17 N 2.450428 1.423180 2.448597 3.699744 4.569282 18 O 3.574367 2.301037 2.729430 4.100037 4.752160 19 O 2.752048 2.313312 3.581984 4.712757 5.666299 20 H 1.080617 2.151729 3.407262 3.864545 4.948332 21 H 2.114192 3.377863 3.874495 3.413090 4.316221 22 H 4.559049 4.780573 3.968133 2.599064 2.340611 23 H 4.027476 5.064948 5.097591 4.123334 4.635449 24 C 6.590580 7.538581 7.345254 6.161835 6.325749 25 C 7.961164 8.873071 8.600941 7.365385 7.407192 26 H 8.642522 9.639269 9.467933 8.278736 8.385195 27 H 6.251535 7.338571 7.347000 6.289417 6.627031 28 H 6.565729 6.946717 6.169195 4.801298 4.407233 29 H 8.836231 9.306035 8.547411 7.175776 6.731661 30 H 11.850681 12.520467 11.913595 10.557940 10.215583 31 H 10.849010 11.448457 10.779849 9.413688 9.025627 32 H 10.753139 11.284092 10.561935 9.203018 8.764929 33 O 4.913313 5.834064 5.778293 4.798012 5.173103 34 H 4.159011 5.100542 5.185397 4.376333 4.904324 35 H 4.766179 5.110393 4.559356 3.492747 3.506301 36 O 5.501946 5.766450 5.193440 4.226303 4.149861 37 H 5.443546 5.828601 5.470151 4.652005 4.766735 16 17 18 19 20 16 H 0.000000 17 N 2.663614 0.000000 18 O 2.419724 1.247176 0.000000 19 O 3.906939 1.248708 2.175793 0.000000 20 H 4.293967 2.665066 3.904943 2.444048 0.000000 21 H 4.954758 4.562967 5.651431 4.762464 2.437597 22 H 4.646521 6.176778 6.690069 7.037773 5.522169 23 H 6.121449 6.395227 7.357448 6.756759 4.499745 24 C 8.277834 8.907127 9.796648 9.323542 7.069951 25 C 9.490577 10.252861 11.110091 10.694542 8.449918 26 H 10.389733 10.987298 11.899087 11.342356 9.033266 27 H 8.342319 8.644442 9.625084 8.924678 6.582171 28 H 6.804500 8.354414 8.889685 9.160274 7.431499 29 H 9.161427 10.721375 11.272348 11.490071 9.634324 30 H 12.603408 13.939839 14.603316 14.577681 12.500253 31 H 11.437980 12.870430 13.489859 13.560317 11.553922 32 H 11.175993 12.695115 13.267821 13.424070 11.495678 33 O 6.725318 7.121522 8.018958 7.506826 5.374105 34 H 6.148919 6.321684 7.249244 6.652395 4.566094 35 H 5.259126 6.402417 6.988107 7.125410 5.577951 36 O 5.790387 6.976647 7.492582 7.700294 6.278514 37 H 6.125163 6.965912 7.565621 7.560361 6.089279 21 22 23 24 25 21 H 0.000000 22 H 3.817529 0.000000 23 H 2.079323 3.073232 0.000000 24 C 4.650196 4.152530 2.581677 0.000000 25 C 6.032739 5.149077 3.963237 1.382808 0.000000 26 H 6.644133 6.166314 4.635800 2.151323 1.083218 27 H 4.211669 4.642891 2.305396 1.084197 2.132406 28 H 5.349173 2.207333 3.827823 3.384219 3.854303 29 H 7.386200 4.585601 5.527490 3.856041 3.401881 30 H 10.108728 8.002902 8.048486 5.612508 4.349461 31 H 9.193426 6.816482 7.211167 5.019527 4.008784 32 H 9.192390 6.673079 7.200210 5.029938 4.018054 33 O 3.234928 3.503624 2.333466 3.352209 4.464738 34 H 2.665775 3.648451 2.478591 4.114351 5.321010 35 H 3.992463 2.583740 3.176053 4.077188 5.015391 36 O 4.830544 3.417488 4.005850 4.585744 5.351428 37 H 4.740160 4.116765 4.040997 4.715792 5.514327 26 27 28 29 30 26 H 0.000000 27 H 2.468417 0.000000 28 H 4.937368 4.288125 0.000000 29 H 4.293803 4.940230 2.422353 0.000000 30 H 4.417688 6.481576 5.931698 3.621536 0.000000 31 H 4.442046 6.007083 4.638580 2.336224 1.778387 32 H 4.451310 6.019088 4.645981 2.340310 1.778651 33 O 5.198893 3.389567 3.756215 5.418737 8.052121 34 H 6.028897 4.000738 4.390009 6.264114 9.001659 35 H 5.821439 4.324456 3.672155 5.330507 8.127144 36 O 6.086492 4.848465 4.254655 5.605132 8.178816 37 H 6.115510 4.778095 5.000637 6.272663 8.590012 31 32 33 34 35 31 H 0.000000 32 H 1.785454 0.000000 33 O 6.859966 7.397325 0.000000 34 H 7.804918 8.288028 0.975631 0.000000 35 H 7.446133 6.759456 4.957750 5.102732 0.000000 36 O 7.660573 6.760194 5.863395 6.044469 0.962153 37 H 8.204028 7.283818 6.138584 6.270962 1.534464 36 37 36 O 0.000000 37 H 0.976538 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.996053 -0.815282 -0.614223 2 8 0 -6.295678 0.000326 0.299727 3 6 0 -4.936687 0.106278 0.163063 4 6 0 -4.186652 -0.549139 -0.816271 5 6 0 -2.807897 -0.376261 -0.859289 6 6 0 -2.136648 0.441951 0.054817 7 6 0 -0.680270 0.644404 0.061556 8 6 0 0.238082 -0.224316 -0.497871 9 6 0 1.643914 -0.134554 -0.333578 10 6 0 2.289724 0.881048 0.428520 11 6 0 3.655533 0.926401 0.560963 12 6 0 4.455157 -0.042220 -0.067304 13 6 0 3.856043 -1.055812 -0.834052 14 6 0 2.490527 -1.093890 -0.959661 15 1 0 2.035737 -1.879268 -1.552082 16 1 0 4.477885 -1.796362 -1.316086 17 7 0 5.871252 0.003897 0.066823 18 8 0 6.558963 -0.864409 -0.506367 19 8 0 6.400906 0.904087 0.751217 20 1 0 4.125900 1.708151 1.140060 21 1 0 1.699649 1.647765 0.913045 22 1 0 -0.092428 -0.964060 -1.217766 23 1 0 -0.344757 1.269974 0.877509 24 6 0 -2.916698 1.098286 1.021372 25 6 0 -4.288400 0.935130 1.084382 26 1 0 -4.876249 1.441648 1.840182 27 1 0 -2.428675 1.745978 1.740964 28 1 0 -2.258684 -0.892003 -1.635451 29 1 0 -4.660709 -1.191658 -1.544487 30 1 0 -8.042790 -0.745881 -0.328619 31 1 0 -6.877013 -0.459062 -1.640625 32 1 0 -6.671601 -1.857088 -0.549214 33 8 0 -0.705075 2.482954 -1.083082 34 1 0 0.253341 2.665419 -1.081681 35 1 0 -0.141475 -1.883490 1.196350 36 8 0 -0.362192 -2.640046 1.748296 37 1 0 -0.150345 -2.352777 2.657265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8938813 0.0965251 0.0933211 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1525.8389533339 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.08D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.36D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000059 0.000318 0.000717 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= 27054027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2830 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2570 2478. Error on total polarization charges = 0.02478 SCF Done: E(RB3LYP) = -1012.42149143 A.U. after 15 cycles NFock= 15 Conv=0.65D-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 -0.005389845 -0.005665846 -0.003685188 2 8 0.010631129 0.006845410 0.003544584 3 6 -0.003427795 0.000103744 0.000924936 4 6 -0.001215086 0.000331628 0.000518009 5 6 0.001251118 0.000274891 -0.000164023 6 6 0.001129709 0.000440909 -0.000988195 7 6 -0.003987669 0.004339769 0.001225601 8 6 -0.001108648 -0.002480994 -0.002617290 9 6 0.004072909 0.000445231 0.000991444 10 6 0.000492216 0.000321088 0.000503827 11 6 0.000268453 0.000060665 0.000060265 12 6 0.002807360 0.001004981 0.000595108 13 6 0.000321890 -0.000064581 0.000118181 14 6 0.000014168 0.000048706 -0.000292764 15 1 -0.000052393 -0.000062043 -0.000066422 16 1 -0.000022077 0.000046663 -0.000042122 17 7 0.000873248 -0.000284897 -0.000074833 18 8 -0.000551757 -0.000301167 -0.000156546 19 8 -0.003575782 -0.000721857 -0.000492770 20 1 0.000227808 0.000041238 0.000072774 21 1 0.000236585 -0.000153225 -0.000075742 22 1 -0.002267637 -0.001016598 0.000850035 23 1 -0.000361780 -0.000456386 -0.000595662 24 6 0.000567984 -0.000363079 0.000555785 25 6 -0.000405070 -0.000402370 -0.000224057 26 1 0.000014365 0.000030667 -0.000013927 27 1 -0.000131091 0.000073182 -0.000062413 28 1 0.001131396 -0.000482372 -0.000302455 29 1 -0.000004466 0.000022380 -0.000049314 30 1 -0.000699464 -0.000701466 -0.000424261 31 1 -0.000082266 -0.000165541 -0.000380494 32 1 -0.000072623 -0.000413418 -0.000166415 33 8 0.008359826 0.001079293 0.001163239 34 1 -0.009011083 -0.002137463 0.000242838 35 1 0.001313548 0.006137927 -0.006930869 36 8 0.001315508 -0.000343623 0.016299537 37 1 -0.002662688 -0.005431443 -0.009860401 ------------------------------------------------------------------- Cartesian Forces: Max 0.016299537 RMS 0.003028451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011549242 RMS 0.001795742 Search for a saddle point. Step number 34 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06516 -0.00229 0.00025 0.00142 0.00225 Eigenvalues --- 0.00511 0.00661 0.00892 0.01169 0.01365 Eigenvalues --- 0.01422 0.01527 0.01630 0.01675 0.01723 Eigenvalues --- 0.01733 0.01894 0.02051 0.02101 0.02190 Eigenvalues --- 0.02250 0.02336 0.02477 0.02597 0.02667 Eigenvalues --- 0.02685 0.02702 0.02727 0.02869 0.03752 Eigenvalues --- 0.04479 0.05774 0.06060 0.06234 0.07230 Eigenvalues --- 0.07375 0.07802 0.08165 0.08411 0.08495 Eigenvalues --- 0.10404 0.10446 0.10669 0.10871 0.11139 Eigenvalues --- 0.11325 0.11741 0.11855 0.12230 0.12644 Eigenvalues --- 0.13104 0.13866 0.14698 0.15446 0.15495 Eigenvalues --- 0.16239 0.16742 0.17027 0.17214 0.17973 Eigenvalues --- 0.18848 0.19049 0.19308 0.19831 0.20946 Eigenvalues --- 0.23183 0.23623 0.24035 0.25769 0.27202 Eigenvalues --- 0.27856 0.28449 0.29509 0.32058 0.32460 Eigenvalues --- 0.33041 0.33171 0.33483 0.33836 0.33856 Eigenvalues --- 0.34635 0.34670 0.34768 0.34920 0.35098 Eigenvalues --- 0.35359 0.35633 0.36043 0.36327 0.37586 Eigenvalues --- 0.38531 0.39056 0.40488 0.41226 0.41559 Eigenvalues --- 0.42919 0.43157 0.43458 0.43654 0.44502 Eigenvalues --- 0.45804 0.46793 0.48098 0.48750 0.53825 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 0.85006 -0.19572 -0.18893 0.12494 -0.12110 D37 D23 D24 D36 D26 1 0.11876 -0.11505 0.11392 0.11243 -0.10403 RFO step: Lambda0=1.642830710D-04 Lambda=-2.85551800D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09176103 RMS(Int)= 0.02314566 Iteration 2 RMS(Cart)= 0.02130071 RMS(Int)= 0.00181068 Iteration 3 RMS(Cart)= 0.00173572 RMS(Int)= 0.00011087 Iteration 4 RMS(Cart)= 0.00000634 RMS(Int)= 0.00011081 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66649 0.01037 0.00000 0.06792 0.06792 2.73441 R2 2.05454 0.00048 0.00000 0.00001 0.00001 2.05455 R3 2.06540 0.00034 0.00000 -0.00151 -0.00151 2.06388 R4 2.06565 0.00032 0.00000 -0.00148 -0.00148 2.06416 R5 2.58883 -0.00448 0.00000 -0.02840 -0.02840 2.56043 R6 2.63968 -0.00047 0.00000 0.00091 0.00091 2.64059 R7 2.64298 -0.00024 0.00000 0.00127 0.00127 2.64426 R8 2.62713 0.00062 0.00000 0.00154 0.00154 2.62867 R9 2.04218 0.00001 0.00000 0.00025 0.00025 2.04243 R10 2.64267 -0.00080 0.00000 -0.00003 -0.00002 2.64265 R11 2.04410 0.00104 0.00000 0.00420 0.00420 2.04830 R12 2.77865 -0.00330 0.00000 -0.01596 -0.01596 2.76269 R13 2.65470 -0.00042 0.00000 -0.00226 -0.00227 2.65244 R14 2.61234 0.00333 0.00000 0.00246 0.00246 2.61480 R15 2.04378 -0.00081 0.00000 -0.00428 -0.00428 2.03950 R16 4.09294 -0.00171 0.00000 0.02640 0.02640 4.11934 R17 2.68009 0.00520 0.00000 0.01300 0.01300 2.69309 R18 2.04816 0.00110 0.00000 0.00221 0.00221 2.05037 R19 4.53822 -0.00059 0.00000 0.00335 0.00335 4.54157 R20 2.69199 0.00071 0.00000 0.00082 0.00082 2.69281 R21 2.69182 0.00045 0.00000 -0.00031 -0.00031 2.69151 R22 2.59453 0.00008 0.00000 -0.00006 -0.00006 2.59447 R23 2.04476 -0.00027 0.00000 0.00058 0.00058 2.04533 R24 2.65393 -0.00016 0.00000 0.00087 0.00087 2.65480 R25 2.04207 0.00016 0.00000 -0.00000 -0.00000 2.04207 R26 2.65519 -0.00023 0.00000 0.00081 0.00081 2.65600 R27 2.68942 -0.00336 0.00000 -0.01034 -0.01034 2.67908 R28 2.59234 0.00026 0.00000 0.00053 0.00053 2.59287 R29 2.04183 -0.00003 0.00000 0.00002 0.00002 2.04185 R30 2.04808 0.00010 0.00000 0.00015 0.00015 2.04823 R31 2.35682 -0.00002 0.00000 -0.00058 -0.00058 2.35624 R32 2.35972 -0.00232 0.00000 -0.00054 -0.00054 2.35918 R33 2.61313 0.00003 0.00000 0.00041 0.00041 2.61354 R34 2.04884 -0.00004 0.00000 0.00029 0.00029 2.04912 R35 2.04698 0.00000 0.00000 0.00020 0.00020 2.04719 R36 1.84368 -0.00925 0.00000 -0.02925 -0.02925 1.81443 R37 1.81821 0.00873 0.00000 0.01974 0.01974 1.83794 R38 1.84539 -0.01155 0.00000 -0.03865 -0.03865 1.80673 A1 1.84505 0.00141 0.00000 0.00245 0.00245 1.84750 A2 1.94531 0.00003 0.00000 -0.01147 -0.01151 1.93380 A3 1.94448 0.00014 0.00000 -0.00996 -0.01000 1.93448 A4 1.90790 -0.00054 0.00000 0.00715 0.00715 1.91504 A5 1.90814 -0.00059 0.00000 0.00605 0.00604 1.91418 A6 1.91150 -0.00043 0.00000 0.00624 0.00617 1.91768 A7 2.06289 0.00169 0.00000 0.00895 0.00895 2.07183 A8 2.17281 -0.00017 0.00000 0.00218 0.00218 2.17499 A9 2.02632 -0.00029 0.00000 -0.00140 -0.00140 2.02493 A10 2.08406 0.00046 0.00000 -0.00078 -0.00079 2.08327 A11 2.08963 -0.00029 0.00000 0.00051 0.00051 2.09013 A12 2.11281 0.00015 0.00000 -0.00125 -0.00125 2.11156 A13 2.08075 0.00014 0.00000 0.00074 0.00074 2.08149 A14 2.12771 -0.00054 0.00000 -0.00326 -0.00327 2.12445 A15 2.05608 0.00096 0.00000 0.00731 0.00731 2.06340 A16 2.09935 -0.00042 0.00000 -0.00401 -0.00401 2.09534 A17 2.16395 -0.00295 0.00000 -0.01415 -0.01415 2.14980 A18 2.04493 0.00107 0.00000 0.00543 0.00542 2.05035 A19 2.07430 0.00187 0.00000 0.00870 0.00870 2.08300 A20 2.17683 -0.00349 0.00000 -0.02323 -0.02310 2.15373 A21 1.97182 0.00183 0.00000 0.01493 0.01473 1.98655 A22 1.67409 -0.00016 0.00000 -0.03205 -0.03181 1.64228 A23 2.05185 0.00143 0.00000 0.01735 0.01728 2.06913 A24 1.90412 0.00184 0.00000 0.03078 0.03033 1.93445 A25 1.48195 -0.00056 0.00000 -0.01654 -0.01653 1.46542 A26 2.17956 0.00177 0.00000 0.00861 0.00835 2.18792 A27 2.08877 -0.00228 0.00000 -0.01784 -0.01825 2.07052 A28 1.61449 -0.00034 0.00000 -0.04547 -0.04557 1.56892 A29 2.00691 0.00061 0.00000 0.01445 0.01425 2.02116 A30 1.68974 -0.00047 0.00000 0.00640 0.00662 1.69637 A31 1.51962 -0.00013 0.00000 0.00182 0.00140 1.52102 A32 2.16093 0.00126 0.00000 -0.00415 -0.00415 2.15678 A33 2.08932 -0.00088 0.00000 0.00141 0.00140 2.09073 A34 2.03291 -0.00038 0.00000 0.00270 0.00269 2.03560 A35 2.12485 -0.00003 0.00000 -0.00173 -0.00173 2.12312 A36 2.09152 0.00012 0.00000 -0.00101 -0.00101 2.09051 A37 2.06677 -0.00009 0.00000 0.00276 0.00276 2.06954 A38 2.09493 0.00008 0.00000 0.00016 0.00016 2.09510 A39 2.10435 0.00014 0.00000 0.00230 0.00230 2.10666 A40 2.08387 -0.00022 0.00000 -0.00245 -0.00245 2.08141 A41 2.09311 0.00028 0.00000 0.00040 0.00040 2.09351 A42 2.09674 -0.00108 0.00000 -0.00508 -0.00508 2.09166 A43 2.09333 0.00080 0.00000 0.00467 0.00467 2.09800 A44 2.08798 -0.00020 0.00000 0.00031 0.00031 2.08829 A45 2.08573 0.00010 0.00000 0.00000 0.00000 2.08573 A46 2.10948 0.00009 0.00000 -0.00031 -0.00031 2.10917 A47 2.13256 0.00024 0.00000 -0.00187 -0.00187 2.13069 A48 2.07018 -0.00013 0.00000 0.00067 0.00066 2.07085 A49 2.08044 -0.00011 0.00000 0.00120 0.00120 2.08164 A50 2.07464 0.00123 0.00000 0.00897 0.00897 2.08361 A51 2.09101 -0.00399 0.00000 -0.02281 -0.02281 2.06820 A52 2.11754 0.00276 0.00000 0.01384 0.01384 2.13138 A53 2.12591 -0.00070 0.00000 -0.00388 -0.00389 2.12202 A54 2.07810 0.00046 0.00000 -0.00219 -0.00219 2.07591 A55 2.07916 0.00024 0.00000 0.00608 0.00608 2.08525 A56 2.09406 -0.00000 0.00000 0.00209 0.00208 2.09614 A57 2.07738 0.00003 0.00000 -0.00169 -0.00169 2.07570 A58 2.11175 -0.00002 0.00000 -0.00040 -0.00040 2.11135 A59 1.71808 -0.00015 0.00000 0.00990 0.00990 1.72798 A60 1.82646 -0.00026 0.00000 0.00049 0.00049 1.82695 A61 3.05395 0.00101 0.00000 -0.00715 -0.00715 3.04680 A62 2.98611 0.00029 0.00000 -0.03432 -0.03432 2.95179 D1 -3.13290 -0.00003 0.00000 -0.00212 -0.00211 -3.13501 D2 -1.06171 0.00019 0.00000 0.00180 0.00175 -1.05996 D3 1.07925 -0.00025 0.00000 -0.00552 -0.00547 1.07378 D4 -0.01030 0.00007 0.00000 -0.00129 -0.00129 -0.01159 D5 3.13180 0.00008 0.00000 -0.00079 -0.00079 3.13101 D6 -3.13505 -0.00005 0.00000 -0.00258 -0.00259 -3.13764 D7 0.00608 -0.00003 0.00000 -0.00337 -0.00337 0.00271 D8 0.00602 -0.00005 0.00000 -0.00310 -0.00310 0.00292 D9 -3.13604 -0.00004 0.00000 -0.00389 -0.00388 -3.13992 D10 3.13970 0.00002 0.00000 0.00036 0.00036 3.14006 D11 -0.00222 -0.00000 0.00000 0.00185 0.00185 -0.00038 D12 -0.00141 0.00002 0.00000 0.00083 0.00082 -0.00058 D13 3.13985 0.00000 0.00000 0.00232 0.00231 -3.14102 D14 -0.00063 -0.00002 0.00000 -0.00106 -0.00104 -0.00167 D15 -3.13303 -0.00010 0.00000 -0.00667 -0.00667 -3.13970 D16 3.14142 -0.00003 0.00000 -0.00029 -0.00027 3.14115 D17 0.00902 -0.00011 0.00000 -0.00590 -0.00590 0.00312 D18 3.12806 -0.00004 0.00000 0.00258 0.00261 3.13067 D19 -0.00904 0.00011 0.00000 0.00716 0.00717 -0.00188 D20 -0.02295 0.00004 0.00000 0.00839 0.00840 -0.01455 D21 3.12313 0.00020 0.00000 0.01297 0.01296 3.13609 D22 -0.38462 -0.00018 0.00000 0.01054 0.01032 -0.37429 D23 -3.08756 -0.00013 0.00000 -0.01767 -0.01784 -3.10540 D24 1.67779 0.00040 0.00000 0.01257 0.01295 1.69074 D25 2.75242 -0.00034 0.00000 0.00588 0.00567 2.75809 D26 0.04947 -0.00029 0.00000 -0.02233 -0.02249 0.02698 D27 -1.46836 0.00024 0.00000 0.00791 0.00830 -1.46006 D28 0.01379 -0.00014 0.00000 -0.00951 -0.00952 0.00427 D29 -3.13399 -0.00001 0.00000 -0.00860 -0.00862 3.14058 D30 -3.12355 0.00001 0.00000 -0.00511 -0.00508 -3.12863 D31 0.01185 0.00015 0.00000 -0.00420 -0.00418 0.00767 D32 -2.97845 0.00012 0.00000 -0.03705 -0.03721 -3.01566 D33 0.30529 -0.00080 0.00000 -0.08447 -0.08428 0.22101 D34 -1.23147 -0.00041 0.00000 -0.06027 -0.06056 -1.29203 D35 -0.29366 0.00009 0.00000 -0.00884 -0.00901 -0.30267 D36 2.99009 -0.00084 0.00000 -0.05625 -0.05608 2.93400 D37 1.45332 -0.00044 0.00000 -0.03206 -0.03236 1.42096 D38 1.35201 0.00098 0.00000 -0.00495 -0.00484 1.34717 D39 -1.64743 0.00005 0.00000 -0.05236 -0.05191 -1.69934 D40 3.09898 0.00045 0.00000 -0.02817 -0.02819 3.07080 D41 3.11741 0.00202 0.00000 -0.17951 -0.17916 2.93825 D42 -0.89800 -0.00126 0.00000 -0.21018 -0.21026 -1.10826 D43 1.15165 0.00020 0.00000 -0.19501 -0.19528 0.95637 D44 -0.00954 -0.00010 0.00000 -0.02764 -0.02785 -0.03738 D45 3.13924 -0.00019 0.00000 -0.02113 -0.02134 3.11791 D46 2.99584 0.00056 0.00000 0.01545 0.01569 3.01152 D47 -0.13857 0.00048 0.00000 0.02197 0.02220 -0.11637 D48 -1.71769 0.00028 0.00000 0.02218 0.02215 -1.69554 D49 1.43109 0.00019 0.00000 0.02869 0.02866 1.45975 D50 -1.07470 -0.00133 0.00000 0.37542 0.37556 -0.69914 D51 1.12516 0.00033 0.00000 0.37720 0.37725 1.50240 D52 3.12300 0.00097 0.00000 0.39051 0.39033 -2.76986 D53 3.13997 -0.00010 0.00000 0.00313 0.00312 -3.14009 D54 -0.01162 -0.00008 0.00000 0.00597 0.00596 -0.00565 D55 -0.00860 -0.00002 0.00000 -0.00320 -0.00320 -0.01180 D56 3.12300 0.00000 0.00000 -0.00036 -0.00036 3.12264 D57 -3.14078 0.00011 0.00000 -0.00117 -0.00119 3.14122 D58 -0.00157 0.00008 0.00000 -0.00265 -0.00266 -0.00423 D59 0.00749 0.00003 0.00000 0.00490 0.00491 0.01239 D60 -3.13649 -0.00000 0.00000 0.00343 0.00344 -3.13306 D61 0.00377 0.00000 0.00000 -0.00063 -0.00063 0.00314 D62 3.13672 0.00002 0.00000 0.00169 0.00170 3.13842 D63 -3.12796 -0.00002 0.00000 -0.00341 -0.00342 -3.13138 D64 0.00498 -0.00000 0.00000 -0.00109 -0.00109 0.00390 D65 0.00260 0.00000 0.00000 0.00299 0.00299 0.00559 D66 3.13990 -0.00001 0.00000 0.00046 0.00047 3.14037 D67 -3.13045 -0.00001 0.00000 0.00067 0.00067 -3.12978 D68 0.00686 -0.00002 0.00000 -0.00186 -0.00185 0.00500 D69 -0.00371 0.00000 0.00000 -0.00134 -0.00133 -0.00504 D70 3.13943 -0.00002 0.00000 -0.00413 -0.00413 3.13530 D71 -3.14102 0.00002 0.00000 0.00121 0.00122 -3.13980 D72 0.00212 -0.00001 0.00000 -0.00158 -0.00158 0.00054 D73 -3.13570 -0.00000 0.00000 -0.00239 -0.00239 -3.13809 D74 0.00699 -0.00003 0.00000 -0.00414 -0.00414 0.00285 D75 0.00161 -0.00001 0.00000 -0.00493 -0.00493 -0.00332 D76 -3.13889 -0.00005 0.00000 -0.00668 -0.00668 3.13761 D77 -0.00153 -0.00002 0.00000 -0.00271 -0.00271 -0.00424 D78 -3.14072 0.00001 0.00000 -0.00123 -0.00123 3.14123 D79 3.13849 0.00001 0.00000 0.00012 0.00012 3.13861 D80 -0.00070 0.00004 0.00000 0.00160 0.00160 0.00090 D81 -0.00879 0.00009 0.00000 0.00570 0.00570 -0.00310 D82 3.13314 0.00011 0.00000 0.00418 0.00417 3.13731 D83 3.13899 -0.00005 0.00000 0.00482 0.00482 -3.13937 D84 -0.00226 -0.00003 0.00000 0.00330 0.00330 0.00104 Item Value Threshold Converged? Maximum Force 0.011549 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.568527 0.001800 NO RMS Displacement 0.101368 0.001200 NO Predicted change in Energy=-2.136676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.025794 -1.010458 -0.334562 2 8 0 -6.306230 -0.012658 0.427272 3 6 0 -4.963667 0.082109 0.271209 4 6 0 -4.203278 -0.731166 -0.573159 5 6 0 -2.826581 -0.548271 -0.652047 6 6 0 -2.171714 0.436579 0.094157 7 6 0 -0.725895 0.647706 0.045832 8 6 0 0.171611 -0.319546 -0.370713 9 6 0 1.590939 -0.213431 -0.298493 10 6 0 2.271312 0.942951 0.181531 11 6 0 3.641990 1.003054 0.232312 12 6 0 4.410384 -0.091207 -0.198726 13 6 0 3.775018 -1.245297 -0.688419 14 6 0 2.404752 -1.297159 -0.736482 15 1 0 1.921213 -2.190060 -1.115565 16 1 0 4.373132 -2.080439 -1.023503 17 7 0 5.825515 -0.024065 -0.145846 18 8 0 6.499143 -0.998823 -0.534116 19 8 0 6.356515 1.018004 0.290833 20 1 0 4.142303 1.888948 0.596471 21 1 0 1.702839 1.803198 0.510592 22 1 0 -0.211103 -1.202897 -0.871174 23 1 0 -0.376417 1.424496 0.708594 24 6 0 -2.957179 1.243801 0.931745 25 6 0 -4.326615 1.074229 1.024767 26 1 0 -4.922835 1.700379 1.677493 27 1 0 -2.473660 2.014394 1.521837 28 1 0 -2.261215 -1.191751 -1.316249 29 1 0 -4.668422 -1.504385 -1.168066 30 1 0 -8.071115 -0.899168 -0.057126 31 1 0 -6.908706 -0.838654 -1.406750 32 1 0 -6.682739 -2.015749 -0.079921 33 8 0 -0.853336 2.265444 -1.409665 34 1 0 0.048845 2.589253 -1.353855 35 1 0 -0.147608 -1.500209 1.698093 36 8 0 -0.347402 -2.127468 2.414036 37 1 0 -0.424273 -1.584600 3.197285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446986 0.000000 3 C 2.411023 1.354922 0.000000 4 C 2.846318 2.437114 1.397342 0.000000 5 C 4.236484 3.682359 2.411828 1.391032 0.000000 6 C 5.083287 4.172170 2.819928 2.436430 1.398428 7 C 6.525560 5.632204 4.281286 3.791653 2.516005 8 C 7.230581 6.534018 5.190806 4.398871 3.020036 9 C 8.653590 7.932989 6.585951 5.823782 4.444277 10 C 9.514112 8.634107 7.286563 6.729973 5.376533 11 C 10.870933 10.001838 8.654882 8.074933 6.710523 12 C 11.473867 10.735169 9.387422 8.645514 7.265539 13 C 10.809158 10.217423 8.890867 7.995676 6.638395 14 C 9.443460 8.881750 7.563823 6.634237 5.285339 15 H 9.058165 8.649407 7.381563 6.319175 5.044984 16 H 11.469743 10.974026 9.671024 8.693571 7.370305 17 N 12.890490 12.145281 10.797762 10.062767 8.682730 18 O 13.526414 12.879223 11.541793 10.705839 9.337347 19 O 13.549612 12.705354 11.358821 10.738497 9.363306 20 H 11.575827 10.621515 9.289195 8.825064 7.487602 21 H 9.209776 8.212763 6.889249 6.517649 5.234194 22 H 6.838494 6.344542 5.054023 4.030981 2.705047 23 H 7.157611 6.107965 4.799601 4.575439 3.427311 24 C 4.820668 3.612385 2.410773 2.778127 2.395198 25 C 3.671411 2.336065 1.399280 2.414131 2.773862 26 H 3.977365 2.532060 2.144317 3.390517 3.857131 27 H 5.772163 4.471645 3.390860 3.862472 3.378990 28 H 4.868037 4.559855 3.383192 2.129773 1.083914 29 H 2.548704 2.729976 2.162325 1.080806 2.138413 30 H 1.087223 2.033558 3.275201 3.905723 5.289820 31 H 1.092160 2.099734 2.728833 2.832979 4.161448 32 H 1.092309 2.100328 2.734870 2.835694 4.165426 33 O 7.070121 6.188549 4.948445 4.571819 3.519186 34 H 8.002961 7.094317 5.835399 5.451167 4.313313 35 H 7.188949 6.461921 5.266323 4.711526 3.688664 36 O 7.307764 6.627767 5.548319 5.073537 4.247477 37 H 7.508905 6.688901 5.652074 5.406059 4.654290 6 7 8 9 10 6 C 0.000000 7 C 1.461952 0.000000 8 C 2.505793 1.383692 0.000000 9 C 3.838521 2.495563 1.425120 0.000000 10 C 4.472642 3.014768 2.511496 1.424973 0.000000 11 C 5.842871 4.386281 3.762505 2.443031 1.372935 12 C 6.609716 5.194916 4.248401 2.823856 2.406181 13 C 6.229347 4.937692 3.733966 2.446834 2.793989 14 C 4.963855 3.767687 2.465043 1.424287 2.424592 15 H 5.011458 4.050794 2.667346 2.164197 3.408926 16 H 7.100673 5.881015 4.602137 3.428114 3.874357 17 N 8.014080 6.588550 5.666084 4.241556 3.697926 18 O 8.811293 7.432939 6.365987 4.976227 4.707143 19 O 8.550289 7.096315 6.362368 4.957263 4.087355 20 H 6.498347 5.054031 4.645351 3.424970 2.137217 21 H 4.129556 2.729453 2.761775 2.175761 1.082344 22 H 2.731985 2.128531 1.085007 2.134095 3.446046 23 H 2.139300 1.079255 2.122951 2.750912 2.742288 24 C 1.403608 2.473621 3.732262 4.931773 5.290600 25 C 2.432330 3.755718 4.911619 6.198913 6.652887 26 H 3.416549 4.624364 5.850523 7.070816 7.386971 27 H 2.149172 2.664790 4.003308 4.979735 5.045707 28 H 2.156088 2.756098 2.751985 4.102685 5.229158 29 H 3.405011 4.652802 5.046339 6.449986 7.481361 30 H 6.050623 7.507042 8.269028 9.689364 10.507909 31 H 5.130111 6.522762 7.174520 8.594365 9.485224 32 H 5.137466 6.526392 7.067091 8.470529 9.433837 33 O 2.710045 2.179860 2.968520 3.654313 3.747574 34 H 3.414912 2.515740 3.072906 3.368513 3.163397 35 H 3.228121 2.770906 2.403294 2.943585 3.757680 36 O 3.909513 3.667866 3.360474 3.844284 4.611856 37 H 4.094890 3.873735 3.832238 4.261648 4.769639 11 12 13 14 15 11 C 0.000000 12 C 1.404860 0.000000 13 C 2.433214 1.405493 0.000000 14 C 2.785732 2.401262 1.372089 0.000000 15 H 3.869602 3.382564 2.124058 1.083875 0.000000 16 H 3.408750 2.153761 1.080502 2.137856 2.456094 17 N 2.442491 1.417710 2.447515 3.697464 4.568967 18 O 3.571870 2.301993 2.739601 4.110230 4.765981 19 O 2.715197 2.292912 3.570097 4.693803 5.651684 20 H 1.080616 2.150632 3.407247 3.866151 4.950011 21 H 2.116123 3.379749 3.876194 3.414688 4.317196 22 H 4.574957 4.800643 3.990534 2.621016 2.362411 23 H 4.068421 5.102357 5.129703 4.150970 4.655284 24 C 6.640497 7.572397 7.358195 6.163584 6.307265 25 C 8.008228 8.898894 8.599515 7.350971 7.366950 26 H 8.713842 9.687051 9.482996 8.276838 8.353303 27 H 6.331418 7.401618 7.386257 6.313897 6.629346 28 H 6.485603 6.853487 6.069032 4.703030 4.304602 29 H 8.792682 9.239123 8.461021 7.089358 6.625420 30 H 11.870091 12.508423 11.867991 10.505414 10.130810 31 H 10.834926 11.407883 10.715565 9.348797 8.937481 32 H 10.761537 11.259455 10.503740 9.139471 8.667810 33 O 4.949512 5.892955 5.853816 4.874470 5.257007 34 H 4.235876 5.248067 5.388038 4.586464 5.138519 35 H 4.772409 5.134052 4.598632 3.533119 3.559857 36 O 5.520448 5.797363 5.234291 4.264919 4.196262 37 H 5.658755 6.094015 5.731306 4.853919 4.946570 16 17 18 19 20 16 H 0.000000 17 N 2.666153 0.000000 18 O 2.435019 1.246869 0.000000 19 O 3.906615 1.248422 2.183684 0.000000 20 H 4.293440 2.654026 3.895144 2.398894 0.000000 21 H 4.956466 4.557001 5.652192 4.724566 2.442481 22 H 4.669957 6.193263 6.721805 7.029671 5.537655 23 H 6.151662 6.425913 7.395278 6.758116 4.543910 24 C 8.282937 8.938927 9.828538 9.338451 7.136615 25 C 9.478024 10.278245 11.132147 10.708459 8.518789 26 H 10.392544 11.037450 11.943136 11.384736 9.131314 27 H 8.374066 8.707054 9.685949 8.971073 6.681542 28 H 6.700002 8.254002 8.797320 9.040521 7.358957 29 H 9.061040 10.647018 11.196964 11.403512 9.605060 30 H 12.537487 13.924439 14.578405 14.558611 12.544655 31 H 11.356443 12.822396 13.437172 13.501669 11.557574 32 H 11.096252 12.666000 13.228849 13.392657 11.527606 33 O 6.808215 7.172597 8.092032 7.511974 5.396549 34 H 6.372960 6.454350 7.426481 6.705261 4.588093 35 H 5.308563 6.423185 7.029470 7.115153 5.577032 36 O 5.839720 7.005870 7.539272 7.703538 6.292265 37 H 6.409057 7.257523 7.886709 7.823049 6.299475 21 22 23 24 25 21 H 0.000000 22 H 3.822180 0.000000 23 H 2.122717 3.070210 0.000000 24 C 4.712332 4.096070 2.596687 0.000000 25 C 6.095087 5.071226 3.978281 1.383026 0.000000 26 H 6.728432 6.093040 4.656694 2.151373 1.083326 27 H 4.302367 4.603980 2.325462 1.084349 2.136453 28 H 5.293468 2.097898 3.807520 3.386703 3.857577 29 H 7.372311 4.477358 5.524628 3.858767 3.402146 30 H 10.156538 7.907890 8.074288 5.632275 4.368761 31 H 9.209468 6.728849 7.229615 5.041800 4.029714 32 H 9.233146 6.570303 7.226807 5.052517 4.039755 33 O 3.230339 3.568169 2.328447 3.309398 4.405578 34 H 2.613377 3.831574 2.406492 4.008789 5.205553 35 H 3.968225 2.587191 3.096023 4.001321 4.954311 36 O 4.824596 3.415555 3.940282 4.513710 5.292926 37 H 4.818724 4.091882 3.905192 4.421327 5.197834 26 27 28 29 30 26 H 0.000000 27 H 2.474125 0.000000 28 H 4.940762 4.287101 0.000000 29 H 4.293302 4.943113 2.431942 0.000000 30 H 4.436013 6.504881 5.951969 3.630261 0.000000 31 H 4.461270 6.032093 4.661764 2.349264 1.782229 32 H 4.471618 6.043511 4.664478 2.345853 1.781814 33 O 5.139131 3.358895 3.734039 5.368879 7.996278 34 H 5.890396 3.868216 4.431003 6.248600 8.932208 35 H 5.748651 4.218295 3.694421 5.352817 8.137814 36 O 6.010782 4.740466 4.295728 5.647203 8.201896 37 H 5.773900 4.467647 4.888832 6.088968 8.338777 31 32 33 34 35 31 H 0.000000 32 H 1.788041 0.000000 33 O 6.804627 7.353827 0.000000 34 H 7.756344 8.254888 0.960155 0.000000 35 H 7.469281 6.792279 4.933189 5.106533 0.000000 36 O 7.701309 6.809463 5.845882 6.049915 0.972598 37 H 7.987581 7.077737 6.019212 6.193364 1.526840 36 37 36 O 0.000000 37 H 0.956083 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.967802 -0.859350 -0.738454 2 8 0 -6.269754 -0.024516 0.215249 3 6 0 -4.922963 0.087828 0.118585 4 6 0 -4.138948 -0.561007 -0.838963 5 6 0 -2.760206 -0.376545 -0.842538 6 6 0 -2.126378 0.448911 0.091532 7 6 0 -0.679415 0.654982 0.125211 8 6 0 0.228579 -0.225140 -0.436512 9 6 0 1.645278 -0.144337 -0.304587 10 6 0 2.312860 0.898654 0.400432 11 6 0 3.681497 0.938544 0.501378 12 6 0 4.460663 -0.062802 -0.101811 13 6 0 3.838363 -1.102078 -0.814594 14 6 0 2.470069 -1.134373 -0.911335 15 1 0 1.996640 -1.938461 -1.462781 16 1 0 4.444876 -1.865261 -1.280616 17 7 0 5.873683 -0.016701 0.003793 18 8 0 6.557041 -0.907818 -0.538068 19 8 0 6.393071 0.923016 0.640760 20 1 0 4.172128 1.738381 1.037358 21 1 0 1.736197 1.687411 0.866040 22 1 0 -0.140415 -0.998157 -1.102492 23 1 0 -0.348680 1.293547 0.929972 24 6 0 -2.935265 1.093226 1.040571 25 6 0 -4.307150 0.919196 1.060704 26 1 0 -4.921635 1.418332 1.800208 27 1 0 -2.468381 1.738158 1.776707 28 1 0 -2.176246 -0.890373 -1.597418 29 1 0 -4.587324 -1.207763 -1.579779 30 1 0 -8.020784 -0.793716 -0.475825 31 1 0 -6.818351 -0.493403 -1.756570 32 1 0 -6.634187 -1.896799 -0.664025 33 8 0 -0.760515 2.514484 -1.009453 34 1 0 0.140120 2.815963 -0.868507 35 1 0 -0.154441 -1.765119 1.368365 36 8 0 -0.376635 -2.512323 1.949969 37 1 0 -0.476053 -2.122846 2.817447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8874513 0.0967377 0.0936576 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.5481177376 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.03D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.17D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999939 0.011014 0.000462 -0.000201 Ang= 1.26 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= 27126147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1960 875. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 972. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1294 1220. Error on total polarization charges = 0.02476 SCF Done: E(RB3LYP) = -1012.42154823 A.U. after 14 cycles NFock= 14 Conv=0.95D-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 0.005087431 0.005150010 0.003834546 2 8 -0.010712764 -0.006251458 -0.003836252 3 6 0.003746378 -0.000509873 -0.001171580 4 6 0.000517324 0.000010368 -0.000115974 5 6 -0.000398224 -0.000071331 0.000169432 6 6 -0.001300298 -0.001498170 0.000049101 7 6 -0.000193571 0.001427926 -0.000852254 8 6 0.001670014 -0.000809401 0.000054419 9 6 -0.000413284 0.000422282 0.000112057 10 6 -0.000168223 -0.000637441 0.000237182 11 6 -0.000286444 -0.000125268 0.000239306 12 6 -0.001499391 -0.001157745 -0.000612906 13 6 0.000732247 0.000392001 0.000209694 14 6 -0.000646857 0.000433936 0.000123320 15 1 0.000003385 0.000027864 -0.000038202 16 1 0.000085357 -0.000054798 0.000000888 17 7 -0.000207645 0.002179515 0.000601172 18 8 -0.000240314 0.001230962 0.000620106 19 8 0.002037627 -0.002345246 -0.000849451 20 1 -0.000205998 -0.000078162 -0.000020863 21 1 0.000312690 -0.000259368 -0.000232359 22 1 0.000690260 0.000101161 0.000047655 23 1 0.000625973 0.000551346 0.000255744 24 6 -0.000644893 -0.000575795 0.000300590 25 6 0.000955543 0.000488538 0.000660147 26 1 -0.000011101 -0.000040586 0.000022109 27 1 -0.000619327 0.000248771 -0.000174204 28 1 -0.000841291 0.000632825 0.000228264 29 1 -0.000035039 0.000053714 -0.000041631 30 1 0.000674447 0.000675317 0.000453401 31 1 0.000086295 0.000189440 0.000319596 32 1 0.000094818 0.000420552 0.000120744 33 8 -0.004621239 -0.002269103 0.000360262 34 1 0.005713222 0.001809474 -0.000496071 35 1 -0.000900720 -0.001011254 0.000165677 36 8 0.001660493 -0.003632410 -0.008001178 37 1 -0.000746878 0.004881406 0.007257514 ------------------------------------------------------------------- Cartesian Forces: Max 0.010712764 RMS 0.002153061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009860812 RMS 0.001319801 Search for a saddle point. Step number 35 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06499 -0.00150 0.00035 0.00144 0.00236 Eigenvalues --- 0.00510 0.00666 0.00892 0.01182 0.01363 Eigenvalues --- 0.01422 0.01527 0.01630 0.01675 0.01723 Eigenvalues --- 0.01734 0.01895 0.02051 0.02101 0.02190 Eigenvalues --- 0.02250 0.02336 0.02477 0.02597 0.02667 Eigenvalues --- 0.02685 0.02702 0.02727 0.02870 0.03753 Eigenvalues --- 0.04474 0.05773 0.06065 0.06210 0.07209 Eigenvalues --- 0.07376 0.07746 0.08151 0.08411 0.08497 Eigenvalues --- 0.10404 0.10514 0.10663 0.10859 0.11138 Eigenvalues --- 0.11328 0.11743 0.11839 0.12197 0.12640 Eigenvalues --- 0.13085 0.13864 0.14670 0.15429 0.15506 Eigenvalues --- 0.16237 0.16742 0.17043 0.17191 0.17974 Eigenvalues --- 0.18849 0.19055 0.19306 0.19833 0.20950 Eigenvalues --- 0.23187 0.23633 0.24033 0.26024 0.27223 Eigenvalues --- 0.27912 0.28486 0.29499 0.32085 0.32489 Eigenvalues --- 0.33041 0.33178 0.33483 0.33836 0.33856 Eigenvalues --- 0.34636 0.34666 0.34776 0.34928 0.35097 Eigenvalues --- 0.35373 0.35641 0.36043 0.36340 0.37578 Eigenvalues --- 0.38558 0.39058 0.40487 0.41277 0.41548 Eigenvalues --- 0.42926 0.43154 0.43458 0.43665 0.44628 Eigenvalues --- 0.45890 0.46884 0.48097 0.48750 0.53827 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 0.85060 -0.19610 -0.18792 0.12447 -0.12080 D37 D23 D36 D24 D26 1 0.11986 -0.11504 0.11418 0.11349 -0.10406 RFO step: Lambda0=1.639859865D-05 Lambda=-1.82097935D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05670965 RMS(Int)= 0.03184695 Iteration 2 RMS(Cart)= 0.02532523 RMS(Int)= 0.00663497 Iteration 3 RMS(Cart)= 0.00645249 RMS(Int)= 0.00017368 Iteration 4 RMS(Cart)= 0.00016691 RMS(Int)= 0.00003155 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73441 -0.00986 0.00000 -0.05963 -0.05963 2.67477 R2 2.05455 -0.00046 0.00000 0.00002 0.00002 2.05458 R3 2.06388 -0.00027 0.00000 0.00156 0.00156 2.06544 R4 2.06416 -0.00033 0.00000 0.00132 0.00132 2.06549 R5 2.56043 0.00481 0.00000 0.02687 0.02687 2.58730 R6 2.64059 -0.00001 0.00000 -0.00223 -0.00223 2.63836 R7 2.64426 0.00048 0.00000 0.00068 0.00067 2.64493 R8 2.62867 -0.00011 0.00000 0.00070 0.00071 2.62938 R9 2.04243 0.00000 0.00000 -0.00027 -0.00027 2.04215 R10 2.64265 0.00019 0.00000 -0.00315 -0.00314 2.63950 R11 2.04830 -0.00095 0.00000 -0.00393 -0.00393 2.04437 R12 2.76269 0.00355 0.00000 0.00916 0.00916 2.77185 R13 2.65244 0.00092 0.00000 0.00241 0.00242 2.65485 R14 2.61480 0.00152 0.00000 0.00393 0.00393 2.61873 R15 2.03950 0.00076 0.00000 0.00336 0.00336 2.04286 R16 4.11934 -0.00031 0.00000 0.06234 0.06234 4.18167 R17 2.69309 -0.00047 0.00000 0.00844 0.00844 2.70153 R18 2.05037 -0.00035 0.00000 -0.00088 -0.00088 2.04948 R19 4.54157 -0.00061 0.00000 0.01011 0.01011 4.55168 R20 2.69281 -0.00048 0.00000 -0.00496 -0.00495 2.68785 R21 2.69151 -0.00054 0.00000 -0.00440 -0.00440 2.68712 R22 2.59447 0.00010 0.00000 0.00212 0.00212 2.59659 R23 2.04533 -0.00044 0.00000 -0.00311 -0.00311 2.04222 R24 2.65480 0.00010 0.00000 -0.00259 -0.00259 2.65221 R25 2.04207 -0.00016 0.00000 -0.00012 -0.00012 2.04194 R26 2.65600 -0.00059 0.00000 -0.00436 -0.00436 2.65164 R27 2.67908 0.00165 0.00000 0.01176 0.01176 2.69084 R28 2.59287 0.00033 0.00000 0.00332 0.00332 2.59619 R29 2.04185 0.00009 0.00000 -0.00005 -0.00005 2.04180 R30 2.04823 -0.00001 0.00000 -0.00006 -0.00006 2.04817 R31 2.35624 -0.00129 0.00000 -0.00397 -0.00397 2.35228 R32 2.35918 -0.00138 0.00000 -0.00766 -0.00766 2.35151 R33 2.61354 -0.00030 0.00000 -0.00176 -0.00177 2.61177 R34 2.04912 -0.00020 0.00000 0.00106 0.00106 2.05018 R35 2.04719 -0.00001 0.00000 -0.00014 -0.00014 2.04705 R36 1.81443 0.00595 0.00000 0.01821 0.01821 1.83264 R37 1.83794 -0.00154 0.00000 -0.00471 -0.00471 1.83323 R38 1.80673 0.00878 0.00000 0.02511 0.02511 1.83184 A1 1.84750 -0.00138 0.00000 -0.00184 -0.00185 1.84565 A2 1.93380 -0.00007 0.00000 0.00988 0.00985 1.94365 A3 1.93448 -0.00014 0.00000 0.00924 0.00921 1.94369 A4 1.91504 0.00054 0.00000 -0.00655 -0.00655 1.90849 A5 1.91418 0.00060 0.00000 -0.00510 -0.00511 1.90908 A6 1.91768 0.00041 0.00000 -0.00572 -0.00578 1.91190 A7 2.07183 -0.00190 0.00000 -0.01006 -0.01006 2.06178 A8 2.17499 0.00008 0.00000 -0.00283 -0.00283 2.17216 A9 2.02493 0.00049 0.00000 0.00122 0.00122 2.02615 A10 2.08327 -0.00057 0.00000 0.00161 0.00160 2.08487 A11 2.09013 0.00034 0.00000 -0.00082 -0.00081 2.08933 A12 2.11156 -0.00020 0.00000 0.00134 0.00133 2.11290 A13 2.08149 -0.00014 0.00000 -0.00052 -0.00053 2.08096 A14 2.12445 0.00064 0.00000 0.00110 0.00108 2.12552 A15 2.06340 -0.00068 0.00000 -0.00508 -0.00514 2.05826 A16 2.09534 0.00004 0.00000 0.00392 0.00386 2.09919 A17 2.14980 0.00123 0.00000 0.01031 0.01029 2.16009 A18 2.05035 -0.00119 0.00000 -0.00136 -0.00136 2.04899 A19 2.08300 -0.00003 0.00000 -0.00903 -0.00905 2.07395 A20 2.15373 0.00074 0.00000 0.00707 0.00698 2.16070 A21 1.98655 -0.00006 0.00000 0.00533 0.00537 1.99192 A22 1.64228 0.00137 0.00000 -0.01161 -0.01160 1.63068 A23 2.06913 -0.00074 0.00000 -0.00887 -0.00885 2.06027 A24 1.93445 -0.00163 0.00000 -0.01509 -0.01507 1.91938 A25 1.46542 0.00039 0.00000 0.02101 0.02102 1.48643 A26 2.18792 0.00002 0.00000 -0.00221 -0.00228 2.18564 A27 2.07052 0.00045 0.00000 0.00754 0.00763 2.07815 A28 1.56892 0.00033 0.00000 -0.02661 -0.02662 1.54230 A29 2.02116 -0.00046 0.00000 -0.00598 -0.00603 2.01513 A30 1.69637 -0.00052 0.00000 0.00777 0.00773 1.70409 A31 1.52102 0.00009 0.00000 0.02933 0.02941 1.55042 A32 2.15678 0.00084 0.00000 0.00782 0.00780 2.16458 A33 2.09073 -0.00056 0.00000 -0.00743 -0.00745 2.08328 A34 2.03560 -0.00028 0.00000 -0.00027 -0.00028 2.03532 A35 2.12312 0.00027 0.00000 0.00108 0.00109 2.12420 A36 2.09051 -0.00004 0.00000 0.00344 0.00344 2.09395 A37 2.06954 -0.00023 0.00000 -0.00451 -0.00451 2.06503 A38 2.09510 -0.00002 0.00000 -0.00193 -0.00193 2.09316 A39 2.10666 -0.00014 0.00000 -0.00164 -0.00164 2.10501 A40 2.08141 0.00016 0.00000 0.00357 0.00357 2.08499 A41 2.09351 -0.00030 0.00000 0.00224 0.00223 2.09574 A42 2.09166 0.00153 0.00000 0.00474 0.00474 2.09639 A43 2.09800 -0.00123 0.00000 -0.00696 -0.00696 2.09104 A44 2.08829 0.00015 0.00000 -0.00232 -0.00232 2.08596 A45 2.08573 -0.00012 0.00000 0.00133 0.00133 2.08706 A46 2.10917 -0.00003 0.00000 0.00099 0.00099 2.11016 A47 2.13069 0.00018 0.00000 0.00123 0.00123 2.13192 A48 2.07085 -0.00009 0.00000 0.00002 0.00002 2.07087 A49 2.08164 -0.00009 0.00000 -0.00124 -0.00125 2.08040 A50 2.08361 -0.00143 0.00000 -0.01114 -0.01114 2.07248 A51 2.06820 0.00414 0.00000 0.02048 0.02048 2.08868 A52 2.13138 -0.00271 0.00000 -0.00934 -0.00934 2.12203 A53 2.12202 0.00069 0.00000 0.00152 0.00152 2.12354 A54 2.07591 0.00022 0.00000 0.00064 0.00064 2.07655 A55 2.08525 -0.00090 0.00000 -0.00217 -0.00217 2.08307 A56 2.09614 0.00010 0.00000 -0.00206 -0.00207 2.09407 A57 2.07570 -0.00008 0.00000 0.00108 0.00108 2.07678 A58 2.11135 -0.00003 0.00000 0.00099 0.00099 2.11234 A59 1.72798 0.00075 0.00000 0.05012 0.05012 1.77810 A60 1.82695 0.00023 0.00000 -0.00136 -0.00136 1.82560 A61 3.04680 0.00120 0.00000 0.03864 0.03863 3.08544 A62 2.95179 0.00044 0.00000 -0.00077 -0.00077 2.95102 D1 -3.13501 -0.00000 0.00000 -0.02130 -0.02130 3.12687 D2 -1.05996 -0.00021 0.00000 -0.02495 -0.02498 -1.08495 D3 1.07378 0.00017 0.00000 -0.01905 -0.01901 1.05477 D4 -0.01159 0.00008 0.00000 0.04308 0.04307 0.03148 D5 3.13101 0.00004 0.00000 0.03962 0.03962 -3.11255 D6 -3.13764 0.00000 0.00000 -0.00094 -0.00094 -3.13858 D7 0.00271 0.00003 0.00000 0.00111 0.00110 0.00381 D8 0.00292 0.00005 0.00000 0.00263 0.00262 0.00554 D9 -3.13992 0.00007 0.00000 0.00468 0.00466 -3.13526 D10 3.14006 0.00010 0.00000 0.00641 0.00641 -3.13671 D11 -0.00038 -0.00000 0.00000 0.00463 0.00462 0.00425 D12 -0.00058 0.00006 0.00000 0.00314 0.00315 0.00257 D13 -3.14102 -0.00005 0.00000 0.00136 0.00136 -3.13966 D14 -0.00167 -0.00008 0.00000 -0.00681 -0.00682 -0.00849 D15 -3.13970 0.00011 0.00000 0.01171 0.01165 -3.12805 D16 3.14115 -0.00011 0.00000 -0.00883 -0.00882 3.13233 D17 0.00312 0.00008 0.00000 0.00969 0.00964 0.01276 D18 3.13067 -0.00005 0.00000 -0.00488 -0.00491 3.12575 D19 -0.00188 0.00001 0.00000 0.00500 0.00501 0.00313 D20 -0.01455 -0.00025 0.00000 -0.02375 -0.02382 -0.03838 D21 3.13609 -0.00019 0.00000 -0.01387 -0.01390 3.12219 D22 -0.37429 -0.00018 0.00000 -0.01584 -0.01580 -0.39010 D23 -3.10540 0.00017 0.00000 -0.02304 -0.02307 -3.12847 D24 1.69074 -0.00085 0.00000 -0.04113 -0.04114 1.64960 D25 2.75809 -0.00024 0.00000 -0.02585 -0.02582 2.73227 D26 0.02698 0.00011 0.00000 -0.03306 -0.03308 -0.00611 D27 -1.46006 -0.00091 0.00000 -0.05115 -0.05115 -1.51122 D28 0.00427 0.00010 0.00000 0.00093 0.00093 0.00521 D29 3.14058 0.00016 0.00000 -0.00161 -0.00160 3.13898 D30 -3.12863 0.00015 0.00000 0.01031 0.01025 -3.11838 D31 0.00767 0.00021 0.00000 0.00777 0.00772 0.01539 D32 -3.01566 0.00075 0.00000 0.01646 0.01644 -2.99922 D33 0.22101 0.00061 0.00000 0.02531 0.02531 0.24632 D34 -1.29203 0.00034 0.00000 0.00669 0.00673 -1.28530 D35 -0.30267 0.00056 0.00000 0.02730 0.02725 -0.27542 D36 2.93400 0.00042 0.00000 0.03615 0.03612 2.97012 D37 1.42096 0.00015 0.00000 0.01753 0.01755 1.43850 D38 1.34717 -0.00023 0.00000 0.04037 0.04036 1.38753 D39 -1.69934 -0.00037 0.00000 0.04922 0.04923 -1.65012 D40 3.07080 -0.00064 0.00000 0.03060 0.03065 3.10145 D41 2.93825 0.00009 0.00000 0.06217 0.06204 3.00029 D42 -1.10826 0.00104 0.00000 0.05807 0.05821 -1.05005 D43 0.95637 0.00025 0.00000 0.05516 0.05515 1.01152 D44 -0.03738 0.00024 0.00000 -0.00208 -0.00210 -0.03949 D45 3.11791 0.00009 0.00000 -0.01377 -0.01380 3.10411 D46 3.01152 0.00041 0.00000 -0.01005 -0.01003 3.00149 D47 -0.11637 0.00026 0.00000 -0.02175 -0.02172 -0.13809 D48 -1.69554 0.00020 0.00000 0.02573 0.02573 -1.66981 D49 1.45975 0.00005 0.00000 0.01404 0.01404 1.47379 D50 -0.69914 0.00015 0.00000 0.44697 0.44680 -0.25234 D51 1.50240 0.00013 0.00000 0.44003 0.44005 1.94245 D52 -2.76986 -0.00025 0.00000 0.43811 0.43826 -2.33160 D53 -3.14009 -0.00013 0.00000 -0.01163 -0.01167 3.13142 D54 -0.00565 -0.00014 0.00000 -0.00974 -0.00977 -0.01542 D55 -0.01180 0.00001 0.00000 -0.00033 -0.00033 -0.01213 D56 3.12264 -0.00000 0.00000 0.00156 0.00157 3.12422 D57 3.14122 0.00009 0.00000 0.00889 0.00884 -3.13313 D58 -0.00423 0.00012 0.00000 0.00949 0.00945 0.00521 D59 0.01239 -0.00006 0.00000 -0.00207 -0.00207 0.01032 D60 -3.13306 -0.00003 0.00000 -0.00148 -0.00146 -3.13452 D61 0.00314 0.00005 0.00000 0.00313 0.00312 0.00626 D62 3.13842 -0.00000 0.00000 0.00279 0.00280 3.14122 D63 -3.13138 0.00007 0.00000 0.00123 0.00122 -3.13017 D64 0.00390 0.00001 0.00000 0.00090 0.00089 0.00479 D65 0.00559 -0.00008 0.00000 -0.00359 -0.00359 0.00200 D66 3.14037 -0.00005 0.00000 -0.00086 -0.00085 3.13952 D67 -3.12978 -0.00002 0.00000 -0.00325 -0.00325 -3.13303 D68 0.00500 0.00000 0.00000 -0.00052 -0.00051 0.00449 D69 -0.00504 0.00004 0.00000 0.00124 0.00125 -0.00379 D70 3.13530 0.00005 0.00000 0.00176 0.00176 3.13706 D71 -3.13980 -0.00000 0.00000 -0.00154 -0.00153 -3.14133 D72 0.00054 0.00001 0.00000 -0.00103 -0.00102 -0.00048 D73 -3.13809 -0.00013 0.00000 -0.00995 -0.00995 3.13515 D74 0.00285 0.00006 0.00000 -0.00765 -0.00765 -0.00480 D75 -0.00332 -0.00010 0.00000 -0.00718 -0.00718 -0.01050 D76 3.13761 0.00009 0.00000 -0.00488 -0.00488 3.13273 D77 -0.00424 0.00003 0.00000 0.00161 0.00161 -0.00264 D78 3.14123 0.00001 0.00000 0.00101 0.00100 -3.14096 D79 3.13861 0.00002 0.00000 0.00109 0.00109 3.13970 D80 0.00090 -0.00000 0.00000 0.00049 0.00048 0.00138 D81 -0.00310 -0.00014 0.00000 -0.00498 -0.00498 -0.00808 D82 3.13731 -0.00003 0.00000 -0.00315 -0.00315 3.13416 D83 -3.13937 -0.00020 0.00000 -0.00243 -0.00245 3.14137 D84 0.00104 -0.00009 0.00000 -0.00060 -0.00062 0.00042 Item Value Threshold Converged? Maximum Force 0.009861 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.732934 0.001800 NO RMS Displacement 0.076006 0.001200 NO Predicted change in Energy=-1.449123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.006324 -1.018708 -0.261471 2 8 0 -6.309673 -0.026062 0.468439 3 6 0 -4.955369 0.072699 0.293349 4 6 0 -4.212912 -0.717452 -0.586243 5 6 0 -2.836899 -0.535175 -0.683071 6 6 0 -2.167713 0.430373 0.072479 7 6 0 -0.717931 0.646646 0.019077 8 6 0 0.189250 -0.311146 -0.405209 9 6 0 1.611452 -0.196739 -0.315941 10 6 0 2.287708 0.949892 0.185056 11 6 0 3.658614 1.004236 0.260524 12 6 0 4.427489 -0.087988 -0.170361 13 6 0 3.797904 -1.233742 -0.680066 14 6 0 2.426521 -1.278402 -0.749117 15 1 0 1.945591 -2.166184 -1.143157 16 1 0 4.397784 -2.068272 -1.013422 17 7 0 5.848502 -0.034918 -0.096276 18 8 0 6.505110 -1.020768 -0.478926 19 8 0 6.404518 0.986109 0.347346 20 1 0 4.154054 1.884658 0.643911 21 1 0 1.721705 1.809751 0.513976 22 1 0 -0.175933 -1.186263 -0.931552 23 1 0 -0.362845 1.426264 0.678428 24 6 0 -2.938246 1.216707 0.945213 25 6 0 -4.304493 1.044142 1.062527 26 1 0 -4.887581 1.651766 1.743875 27 1 0 -2.444202 1.972864 1.546190 28 1 0 -2.291761 -1.154264 -1.383011 29 1 0 -4.689648 -1.471075 -1.196657 30 1 0 -8.047622 -0.928929 0.038063 31 1 0 -6.923725 -0.852390 -1.338566 32 1 0 -6.643731 -2.020498 -0.017322 33 8 0 -0.879637 2.256012 -1.491050 34 1 0 0.030303 2.589660 -1.525398 35 1 0 -0.169593 -1.472801 1.674062 36 8 0 -0.348816 -2.091908 2.399106 37 1 0 -0.812125 -1.561014 3.064818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415429 0.000000 3 C 2.388600 1.369142 0.000000 4 C 2.828318 2.446790 1.396160 0.000000 5 C 4.218490 3.693959 2.410564 1.391407 0.000000 6 C 5.061967 4.185803 2.819173 2.436033 1.396764 7 C 6.511222 5.649960 4.284918 3.800272 2.525815 8 C 7.231708 6.563577 5.205999 4.424578 3.047126 9 C 8.657059 7.961697 6.600528 5.853838 4.476288 10 C 9.510721 8.657238 7.296805 6.755220 5.405614 11 C 10.867644 10.023547 8.664268 8.101984 6.741798 12 C 11.471993 10.756326 9.395683 8.673275 7.296175 13 C 10.814472 10.244055 8.903601 8.027984 6.671477 14 C 9.449011 8.909091 7.576576 6.665078 5.316046 15 H 9.068124 8.679099 7.395904 6.351074 5.073863 16 H 11.476964 11.000735 9.683639 8.726470 7.402713 17 N 12.893475 12.171287 10.811430 10.096434 8.719563 18 O 13.513184 12.888196 11.538399 10.722850 9.356848 19 O 13.573527 12.754992 11.396678 10.793680 9.422306 20 H 11.567337 10.638197 9.294497 8.848185 7.515976 21 H 9.207606 8.238648 6.902851 6.543464 5.264264 22 H 6.865226 6.397563 5.091991 4.078752 2.750708 23 H 7.141227 6.125204 4.803301 4.584532 3.438294 24 C 4.796084 3.624680 2.408831 2.776887 2.393882 25 C 3.648042 2.349261 1.399634 2.414548 2.774020 26 H 3.954987 2.542477 2.145245 3.390844 3.857211 27 H 5.747182 4.483205 3.389130 3.861788 3.378472 28 H 4.848024 4.565559 3.377932 2.125198 1.081833 29 H 2.538937 2.735889 2.161935 1.080662 2.138307 30 H 1.087236 2.005208 3.260438 3.890949 5.275103 31 H 1.092986 2.079699 2.719074 2.816506 4.151199 32 H 1.093008 2.079744 2.707130 2.816111 4.140214 33 O 7.054924 6.207475 4.956059 4.557508 3.503488 34 H 8.008242 7.142316 5.873657 5.461123 4.323766 35 H 7.119929 6.422396 5.215227 4.693395 3.680997 36 O 7.249334 6.597500 5.508182 5.072739 4.256030 37 H 7.051695 6.270590 5.245620 5.060355 4.381635 6 7 8 9 10 6 C 0.000000 7 C 1.466798 0.000000 8 C 2.516608 1.385771 0.000000 9 C 3.850485 2.499912 1.429586 0.000000 10 C 4.487021 3.025454 2.518364 1.422351 0.000000 11 C 5.857539 4.397762 3.769604 2.442442 1.374056 12 C 6.619997 5.201049 4.250602 2.821893 2.404615 13 C 6.238926 4.941399 3.734851 2.447148 2.792380 14 C 4.970103 3.766100 2.461552 1.421961 2.420174 15 H 5.013896 4.044397 2.659035 2.162093 3.404574 16 H 7.108317 5.882803 4.600997 3.428230 3.872735 17 N 8.031481 6.602717 5.674405 4.245825 3.705166 18 O 8.810659 7.429710 6.356027 4.965226 4.702217 19 O 8.594623 7.138086 6.393650 4.981220 4.120166 20 H 6.512006 5.065503 4.652083 3.423208 2.137190 21 H 4.150323 2.747647 2.773360 2.174148 1.080697 22 H 2.754774 2.134716 1.084539 2.133748 3.446665 23 H 2.148610 1.081034 2.120771 2.742400 2.737842 24 C 1.404886 2.472347 3.733525 4.928296 5.287687 25 C 2.433666 3.756357 4.917802 6.199868 6.651011 26 H 3.418047 4.622897 5.851991 7.063799 7.376132 27 H 2.151173 2.659124 3.994963 4.962161 5.028929 28 H 2.155207 2.772376 2.796848 4.158193 5.278053 29 H 3.403875 4.662326 5.076955 6.488717 7.513568 30 H 6.035082 7.497144 8.271893 9.693252 10.505742 31 H 5.124079 6.527036 7.194340 8.621189 9.508951 32 H 5.103878 6.498468 7.054216 8.459510 9.414604 33 O 2.727035 2.212847 2.985275 3.688142 3.814100 34 H 3.470879 2.592404 3.113641 3.424448 3.272671 35 H 3.190552 2.744395 2.408647 2.959825 3.758311 36 O 3.883746 3.646979 3.365236 3.847830 4.594107 37 H 3.841528 3.762867 3.821781 4.377728 4.920024 11 12 13 14 15 11 C 0.000000 12 C 1.403490 0.000000 13 C 2.431596 1.403185 0.000000 14 C 2.783498 2.399148 1.373846 0.000000 15 H 3.867341 3.380095 2.124844 1.083844 0.000000 16 H 3.407289 2.152477 1.080473 2.140007 2.457573 17 N 2.450053 1.423933 2.446006 3.698974 4.568475 18 O 3.570709 2.298217 2.723009 4.095639 4.747883 19 O 2.747336 2.308755 3.574598 4.706878 5.660440 20 H 1.080550 2.151543 3.406491 3.863916 4.947751 21 H 2.112985 3.375055 3.872879 3.410111 4.313267 22 H 4.574176 4.793445 3.982070 2.610468 2.346463 23 H 4.065081 5.095164 5.121813 4.139283 4.642492 24 C 6.635700 7.563120 7.349963 6.154434 6.297389 25 C 8.003491 8.890963 8.595011 7.347300 7.364427 26 H 8.698108 9.667553 9.467803 8.264199 8.342898 27 H 6.311540 7.376570 7.362229 6.289921 6.605648 28 H 6.539670 6.910555 6.130617 4.762291 4.363103 29 H 8.828591 9.278383 8.506569 7.132831 6.671764 30 H 11.866869 12.505159 11.871188 10.509494 10.138560 31 H 10.862323 11.436742 10.748599 9.378489 8.968223 32 H 10.740788 11.239658 10.492185 9.129935 8.664017 33 O 5.023015 5.950138 5.891983 4.896246 5.259159 34 H 4.343700 5.323642 5.433950 4.615883 5.141254 35 H 4.773779 5.143225 4.619534 3.556599 3.590474 36 O 5.497193 5.781950 5.235746 4.274997 4.221073 37 H 5.867885 6.331646 5.948414 5.011467 5.067374 16 17 18 19 20 16 H 0.000000 17 N 2.660877 0.000000 18 O 2.413250 1.244771 0.000000 19 O 3.899733 1.244368 2.172648 0.000000 20 H 4.293229 2.665296 3.902528 2.441296 0.000000 21 H 4.953121 4.561323 5.646118 4.757613 2.436968 22 H 4.658705 6.190081 6.698402 7.046781 5.537276 23 H 6.143104 6.427756 7.382156 6.789738 4.540230 24 C 8.273130 8.936343 9.808743 9.364714 7.130054 25 C 9.472397 10.275724 11.112490 10.733022 8.510506 26 H 10.375904 11.022457 11.911200 11.397583 9.111275 27 H 8.348363 8.688948 9.651586 8.983916 6.660245 28 H 6.761806 8.317001 8.844214 9.121436 7.408913 29 H 9.108877 10.692333 11.226777 11.467441 9.636373 30 H 12.541605 13.925501 14.562201 14.581748 12.536515 31 H 11.391254 12.858513 13.457375 13.559663 11.581833 32 H 11.086458 12.649294 13.194868 13.395128 11.501288 33 O 6.839498 7.243039 8.142246 7.619138 5.480329 34 H 6.405727 6.540814 7.486883 6.834410 4.712564 35 H 5.332737 6.435765 7.027898 7.143203 5.570248 36 O 5.846035 6.990343 7.510440 7.700093 6.258564 37 H 6.635699 7.528973 8.148123 8.121109 6.511250 21 22 23 24 25 21 H 0.000000 22 H 3.829711 0.000000 23 H 2.125901 3.074454 0.000000 24 C 4.717289 4.114230 2.597650 0.000000 25 C 6.099355 5.098633 3.978711 1.382089 0.000000 26 H 6.724603 6.116531 4.653952 2.151056 1.083252 27 H 4.294980 4.611326 2.320308 1.084909 2.134745 28 H 5.337776 2.163693 3.824837 3.385273 3.855481 29 H 7.402400 4.530454 5.534595 3.857355 3.402730 30 H 10.157097 7.935355 8.063052 5.615371 4.353567 31 H 9.233763 6.768296 7.232267 5.037941 4.027711 32 H 9.215943 6.585148 7.198178 5.013640 4.003764 33 O 3.314552 3.557737 2.379535 3.354609 4.440610 34 H 2.761910 3.827895 2.522876 4.098927 5.279813 35 H 3.962065 2.621329 3.071353 3.928118 4.879177 36 O 4.802470 3.455918 3.916435 4.445884 5.221937 37 H 4.928402 4.064007 3.849746 4.090092 4.795064 26 27 28 29 30 26 H 0.000000 27 H 2.472304 0.000000 28 H 4.938573 4.287469 0.000000 29 H 4.293954 4.942262 2.425893 0.000000 30 H 4.422176 6.487925 5.932973 3.618625 0.000000 31 H 4.462972 6.030755 4.642004 2.322501 1.778794 32 H 4.435245 6.002296 4.642748 2.347581 1.779185 33 O 5.185891 3.428244 3.692661 5.337979 7.991373 34 H 5.979412 3.992275 4.407859 6.235027 8.948617 35 H 5.659259 4.130715 3.735071 5.354617 8.064467 36 O 5.919866 4.651933 4.354150 5.670782 8.136256 37 H 5.355016 4.178301 4.705099 5.762243 7.868494 31 32 33 34 35 31 H 0.000000 32 H 1.785653 0.000000 33 O 6.798266 7.327017 0.000000 34 H 7.761515 8.250489 0.969789 0.000000 35 H 7.421532 6.713808 4.942280 5.174948 0.000000 36 O 7.663944 6.743158 5.858283 6.120665 0.970105 37 H 7.565950 6.611985 5.943919 6.245627 1.534546 36 37 36 O 0.000000 37 H 0.969368 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.959339 -0.859606 -0.689869 2 8 0 -6.282340 -0.047079 0.250827 3 6 0 -4.923302 0.075171 0.138477 4 6 0 -4.157032 -0.519660 -0.865648 5 6 0 -2.778416 -0.332273 -0.883420 6 6 0 -2.129674 0.448619 0.075898 7 6 0 -0.678521 0.659579 0.109762 8 6 0 0.238760 -0.195670 -0.479733 9 6 0 1.657971 -0.113917 -0.328493 10 6 0 2.321582 0.897195 0.420075 11 6 0 3.689801 0.923512 0.543819 12 6 0 4.468761 -0.060702 -0.084137 13 6 0 3.852057 -1.069515 -0.839718 14 6 0 2.483193 -1.087698 -0.955179 15 1 0 2.012215 -1.869615 -1.539561 16 1 0 4.459758 -1.820754 -1.323207 17 7 0 5.887105 -0.035747 0.039401 18 8 0 6.552648 -0.925116 -0.522320 19 8 0 6.431953 0.865501 0.702230 20 1 0 4.175580 1.700341 1.116658 21 1 0 1.747924 1.673859 0.905478 22 1 0 -0.112629 -0.938485 -1.187531 23 1 0 -0.341303 1.281292 0.927314 24 6 0 -2.923815 1.041377 1.071731 25 6 0 -4.293248 0.859127 1.111833 26 1 0 -4.894788 1.315616 1.888494 27 1 0 -2.446039 1.651227 1.831231 28 1 0 -2.214290 -0.795782 -1.681721 29 1 0 -4.617226 -1.125199 -1.633356 30 1 0 -8.008765 -0.826018 -0.407631 31 1 0 -6.844963 -0.472525 -1.705597 32 1 0 -6.606036 -1.893190 -0.650521 33 8 0 -0.792810 2.550264 -1.034327 34 1 0 0.118409 2.876375 -0.972495 35 1 0 -0.183019 -1.763297 1.299656 36 8 0 -0.384591 -2.518797 1.873845 37 1 0 -0.866099 -2.135039 2.622547 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8901179 0.0963517 0.0934427 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1525.3217960419 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.45D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.010840 0.000145 0.000269 Ang= -1.24 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= 27126147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 998. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2499 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2476. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2863 633. Error on total polarization charges = 0.02497 SCF Done: E(RB3LYP) = -1012.42180795 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004072663 -0.003934189 -0.002998336 2 8 0.008352692 0.004775417 0.002949994 3 6 -0.003000824 0.000538181 0.001070776 4 6 -0.000067968 0.000012740 0.000418158 5 6 -0.000783283 0.000482051 -0.001060888 6 6 0.001627566 0.000831552 0.002032121 7 6 0.001713734 -0.003450850 -0.002471747 8 6 -0.000344893 0.003626859 0.001358280 9 6 -0.001725878 -0.000785571 0.000359943 10 6 0.000320694 -0.000029943 0.000526193 11 6 0.000233392 -0.000299843 -0.000194205 12 6 0.000940801 0.000958255 0.000462704 13 6 -0.000851391 -0.000171186 -0.000147184 14 6 0.000750689 -0.000209393 -0.000566666 15 1 0.000055243 -0.000013264 -0.000026855 16 1 -0.000096352 0.000046928 0.000065996 17 7 0.000413257 -0.001399671 -0.000417299 18 8 0.000522936 -0.001087298 -0.000534211 19 8 -0.001776534 0.001582627 0.000582078 20 1 0.000177107 0.000073772 -0.000023593 21 1 -0.000698539 0.000506893 0.000042234 22 1 -0.000436329 -0.000332904 0.000652222 23 1 -0.000536187 0.000373321 -0.000937657 24 6 0.000415523 -0.000152031 0.000335722 25 6 -0.001028580 -0.000478850 -0.000315280 26 1 -0.000007543 0.000025715 -0.000019377 27 1 -0.000634698 -0.000075189 -0.000383532 28 1 0.000721438 -0.000467863 -0.000129805 29 1 0.000034967 -0.000013889 -0.000008403 30 1 -0.000518276 -0.000491226 -0.000348739 31 1 -0.000144377 -0.000180568 -0.000249161 32 1 0.000003541 -0.000256057 -0.000071376 33 8 0.003200894 0.001863609 0.000272346 34 1 -0.002803880 -0.002036633 0.000379089 35 1 -0.000351319 0.000669433 -0.001441768 36 8 -0.001832394 0.001993971 0.004249165 37 1 0.002227434 -0.002494906 -0.003410941 ------------------------------------------------------------------- Cartesian Forces: Max 0.008352692 RMS 0.001643958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007650785 RMS 0.000987348 Search for a saddle point. Step number 36 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06499 -0.00098 0.00026 0.00146 0.00227 Eigenvalues --- 0.00511 0.00670 0.00894 0.01178 0.01365 Eigenvalues --- 0.01422 0.01527 0.01629 0.01675 0.01723 Eigenvalues --- 0.01734 0.01895 0.02052 0.02101 0.02190 Eigenvalues --- 0.02250 0.02336 0.02477 0.02597 0.02667 Eigenvalues --- 0.02690 0.02702 0.02727 0.02873 0.03764 Eigenvalues --- 0.04473 0.05777 0.06068 0.06222 0.07204 Eigenvalues --- 0.07376 0.07756 0.08154 0.08411 0.08495 Eigenvalues --- 0.10406 0.10553 0.10664 0.10860 0.11138 Eigenvalues --- 0.11329 0.11744 0.11850 0.12219 0.12641 Eigenvalues --- 0.13102 0.13865 0.14658 0.15427 0.15505 Eigenvalues --- 0.16237 0.16743 0.17055 0.17184 0.17973 Eigenvalues --- 0.18850 0.19059 0.19310 0.19831 0.20957 Eigenvalues --- 0.23190 0.23638 0.24050 0.26194 0.27265 Eigenvalues --- 0.27928 0.28506 0.29505 0.32093 0.32494 Eigenvalues --- 0.33040 0.33185 0.33483 0.33836 0.33856 Eigenvalues --- 0.34637 0.34668 0.34782 0.34930 0.35098 Eigenvalues --- 0.35383 0.35643 0.36044 0.36348 0.37584 Eigenvalues --- 0.38588 0.39063 0.40489 0.41300 0.41565 Eigenvalues --- 0.42927 0.43154 0.43459 0.43677 0.44660 Eigenvalues --- 0.45925 0.46913 0.48098 0.48750 0.53829 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 0.85055 -0.19602 -0.18815 0.12460 -0.12103 D37 D23 D36 D24 D26 1 0.11972 -0.11561 0.11396 0.11360 -0.10461 RFO step: Lambda0=2.044314398D-09 Lambda=-1.50273436D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04363515 RMS(Int)= 0.02407087 Iteration 2 RMS(Cart)= 0.02506439 RMS(Int)= 0.00195541 Iteration 3 RMS(Cart)= 0.00192031 RMS(Int)= 0.00004151 Iteration 4 RMS(Cart)= 0.00000640 RMS(Int)= 0.00004135 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67477 0.00765 0.00000 0.06004 0.06004 2.73481 R2 2.05458 0.00036 0.00000 -0.00011 -0.00011 2.05447 R3 2.06544 0.00020 0.00000 -0.00155 -0.00155 2.06389 R4 2.06549 0.00023 0.00000 -0.00164 -0.00164 2.06384 R5 2.58730 -0.00367 0.00000 -0.01990 -0.01990 2.56741 R6 2.63836 -0.00012 0.00000 0.00237 0.00237 2.64073 R7 2.64493 -0.00083 0.00000 -0.00198 -0.00197 2.64295 R8 2.62938 0.00001 0.00000 -0.00168 -0.00168 2.62769 R9 2.04215 0.00000 0.00000 0.00025 0.00025 2.04240 R10 2.63950 0.00052 0.00000 0.00330 0.00329 2.64279 R11 2.04437 0.00072 0.00000 0.00195 0.00195 2.04632 R12 2.77185 -0.00092 0.00000 -0.00362 -0.00362 2.76822 R13 2.65485 0.00029 0.00000 -0.00053 -0.00054 2.65431 R14 2.61873 -0.00394 0.00000 -0.01896 -0.01896 2.59977 R15 2.04286 -0.00048 0.00000 0.00055 0.00055 2.04341 R16 4.18167 -0.00060 0.00000 0.03377 0.03377 4.21544 R17 2.70153 -0.00178 0.00000 -0.00942 -0.00942 2.69211 R18 2.04948 0.00010 0.00000 0.00101 0.00101 2.05049 R19 4.55168 -0.00061 0.00000 0.02400 0.02400 4.57569 R20 2.68785 0.00008 0.00000 0.00051 0.00051 2.68836 R21 2.68712 0.00054 0.00000 0.00087 0.00087 2.68799 R22 2.59659 -0.00005 0.00000 -0.00052 -0.00052 2.59607 R23 2.04222 0.00078 0.00000 0.00211 0.00211 2.04433 R24 2.65221 -0.00018 0.00000 -0.00013 -0.00013 2.65209 R25 2.04194 0.00014 0.00000 0.00003 0.00003 2.04197 R26 2.65164 0.00040 0.00000 0.00128 0.00128 2.65292 R27 2.69084 -0.00089 0.00000 -0.00137 -0.00137 2.68948 R28 2.59619 -0.00041 0.00000 -0.00141 -0.00141 2.59478 R29 2.04180 -0.00011 0.00000 -0.00011 -0.00011 2.04169 R30 2.04817 -0.00001 0.00000 -0.00012 -0.00012 2.04805 R31 2.35228 0.00130 0.00000 0.00197 0.00197 2.35424 R32 2.35151 0.00072 0.00000 0.00371 0.00371 2.35523 R33 2.61177 0.00047 0.00000 0.00252 0.00252 2.61429 R34 2.05018 -0.00056 0.00000 -0.00062 -0.00062 2.04956 R35 2.04705 0.00001 0.00000 0.00005 0.00005 2.04710 R36 1.83264 -0.00335 0.00000 -0.01030 -0.01030 1.82233 R37 1.83323 0.00087 0.00000 0.00926 0.00925 1.84249 R38 1.83184 -0.00478 0.00000 -0.01378 -0.01378 1.81806 A1 1.84565 0.00104 0.00000 0.00084 0.00083 1.84648 A2 1.94365 0.00019 0.00000 -0.00955 -0.00959 1.93406 A3 1.94369 -0.00004 0.00000 -0.01074 -0.01078 1.93291 A4 1.90849 -0.00046 0.00000 0.00688 0.00687 1.91536 A5 1.90908 -0.00039 0.00000 0.00642 0.00641 1.91549 A6 1.91190 -0.00031 0.00000 0.00652 0.00646 1.91836 A7 2.06178 0.00182 0.00000 0.00962 0.00962 2.07140 A8 2.17216 0.00021 0.00000 0.00255 0.00256 2.17471 A9 2.02615 -0.00042 0.00000 -0.00054 -0.00054 2.02561 A10 2.08487 0.00021 0.00000 -0.00200 -0.00201 2.08286 A11 2.08933 0.00003 0.00000 0.00175 0.00174 2.09107 A12 2.11290 0.00002 0.00000 -0.00149 -0.00148 2.11142 A13 2.08096 -0.00006 0.00000 -0.00027 -0.00026 2.08070 A14 2.12552 0.00001 0.00000 0.00012 0.00010 2.12563 A15 2.05826 0.00037 0.00000 0.00052 0.00053 2.05879 A16 2.09919 -0.00037 0.00000 -0.00060 -0.00059 2.09860 A17 2.16009 -0.00158 0.00000 -0.00165 -0.00164 2.15844 A18 2.04899 -0.00030 0.00000 -0.00170 -0.00172 2.04727 A19 2.07395 0.00187 0.00000 0.00331 0.00331 2.07727 A20 2.16070 -0.00039 0.00000 0.01435 0.01433 2.17504 A21 1.99192 -0.00006 0.00000 -0.01384 -0.01386 1.97806 A22 1.63068 0.00106 0.00000 -0.00419 -0.00425 1.62643 A23 2.06027 0.00045 0.00000 0.00106 0.00108 2.06135 A24 1.91938 -0.00042 0.00000 0.00335 0.00334 1.92271 A25 1.48643 -0.00064 0.00000 -0.00766 -0.00769 1.47874 A26 2.18564 -0.00010 0.00000 0.00233 0.00205 2.18769 A27 2.07815 -0.00022 0.00000 0.00349 0.00346 2.08161 A28 1.54230 0.00037 0.00000 -0.01600 -0.01599 1.52631 A29 2.01513 0.00033 0.00000 -0.00383 -0.00376 2.01137 A30 1.70409 -0.00034 0.00000 -0.01546 -0.01545 1.68864 A31 1.55042 -0.00022 0.00000 0.01338 0.01338 1.56381 A32 2.16458 -0.00101 0.00000 -0.00556 -0.00557 2.15901 A33 2.08328 0.00077 0.00000 0.00410 0.00409 2.08737 A34 2.03532 0.00024 0.00000 0.00146 0.00146 2.03678 A35 2.12420 -0.00029 0.00000 -0.00143 -0.00143 2.12277 A36 2.09395 -0.00021 0.00000 -0.00368 -0.00369 2.09026 A37 2.06503 0.00050 0.00000 0.00507 0.00506 2.07008 A38 2.09316 0.00017 0.00000 0.00069 0.00069 2.09386 A39 2.10501 0.00004 0.00000 0.00223 0.00223 2.10724 A40 2.08499 -0.00021 0.00000 -0.00294 -0.00294 2.08205 A41 2.09574 0.00009 0.00000 0.00001 0.00001 2.09575 A42 2.09639 -0.00135 0.00000 -0.00714 -0.00715 2.08925 A43 2.09104 0.00126 0.00000 0.00712 0.00712 2.09817 A44 2.08596 -0.00004 0.00000 0.00014 0.00014 2.08610 A45 2.08706 0.00006 0.00000 0.00044 0.00044 2.08750 A46 2.11016 -0.00002 0.00000 -0.00058 -0.00058 2.10958 A47 2.13192 -0.00016 0.00000 -0.00089 -0.00089 2.13103 A48 2.07087 0.00014 0.00000 0.00057 0.00057 2.07144 A49 2.08040 0.00002 0.00000 0.00032 0.00032 2.08072 A50 2.07248 0.00154 0.00000 0.01129 0.01129 2.08377 A51 2.08868 -0.00353 0.00000 -0.02272 -0.02272 2.06596 A52 2.12203 0.00199 0.00000 0.01143 0.01143 2.13346 A53 2.12354 -0.00002 0.00000 0.00069 0.00067 2.12421 A54 2.07655 0.00041 0.00000 0.00233 0.00234 2.07889 A55 2.08307 -0.00038 0.00000 -0.00305 -0.00304 2.08003 A56 2.09407 0.00007 0.00000 0.00115 0.00115 2.09521 A57 2.07678 -0.00004 0.00000 0.00001 0.00002 2.07680 A58 2.11234 -0.00003 0.00000 -0.00117 -0.00116 2.11118 A59 1.77810 -0.00158 0.00000 -0.04010 -0.04010 1.73800 A60 1.82560 -0.00032 0.00000 -0.00532 -0.00532 1.82027 A61 3.08544 0.00095 0.00000 0.06059 0.06059 3.14603 A62 2.95102 0.00044 0.00000 0.02140 0.02141 2.97243 D1 3.12687 -0.00004 0.00000 0.01213 0.01213 3.13900 D2 -1.08495 0.00013 0.00000 0.01577 0.01573 -1.06922 D3 1.05477 -0.00016 0.00000 0.00968 0.00972 1.06449 D4 0.03148 -0.00019 0.00000 -0.04909 -0.04909 -0.01761 D5 -3.11255 -0.00023 0.00000 -0.04670 -0.04670 3.12393 D6 -3.13858 -0.00004 0.00000 0.00670 0.00670 -3.13187 D7 0.00381 -0.00004 0.00000 0.00816 0.00816 0.01198 D8 0.00554 -0.00000 0.00000 0.00424 0.00424 0.00978 D9 -3.13526 0.00000 0.00000 0.00570 0.00570 -3.12956 D10 -3.13671 -0.00004 0.00000 -0.00962 -0.00962 3.13685 D11 0.00425 -0.00004 0.00000 -0.00729 -0.00729 -0.00305 D12 0.00257 -0.00007 0.00000 -0.00735 -0.00736 -0.00479 D13 -3.13966 -0.00007 0.00000 -0.00502 -0.00503 3.13850 D14 -0.00849 0.00014 0.00000 0.00655 0.00656 -0.00193 D15 -3.12805 -0.00015 0.00000 0.00428 0.00428 -3.12377 D16 3.13233 0.00014 0.00000 0.00512 0.00512 3.13745 D17 0.01276 -0.00015 0.00000 0.00285 0.00285 0.01561 D18 3.12575 -0.00013 0.00000 -0.01657 -0.01657 3.10919 D19 0.00313 -0.00019 0.00000 -0.01371 -0.01371 -0.01058 D20 -0.03838 0.00018 0.00000 -0.01423 -0.01423 -0.05260 D21 3.12219 0.00011 0.00000 -0.01137 -0.01137 3.11082 D22 -0.39010 -0.00014 0.00000 0.01145 0.01144 -0.37866 D23 -3.12847 -0.00024 0.00000 0.00756 0.00760 -3.12087 D24 1.64960 -0.00001 0.00000 0.01826 0.01823 1.66784 D25 2.73227 -0.00009 0.00000 0.00849 0.00848 2.74075 D26 -0.00611 -0.00020 0.00000 0.00461 0.00465 -0.00146 D27 -1.51122 0.00004 0.00000 0.01530 0.01528 -1.49594 D28 0.00521 0.00012 0.00000 0.01050 0.01050 0.01571 D29 3.13898 0.00021 0.00000 0.00676 0.00675 -3.13745 D30 -3.11838 0.00009 0.00000 0.01327 0.01327 -3.10511 D31 0.01539 0.00018 0.00000 0.00953 0.00953 0.02491 D32 -2.99922 0.00036 0.00000 0.02508 0.02510 -2.97411 D33 0.24632 0.00016 0.00000 0.00116 0.00114 0.24746 D34 -1.28530 0.00020 0.00000 -0.00507 -0.00506 -1.29036 D35 -0.27542 0.00036 0.00000 0.02612 0.02615 -0.24926 D36 2.97012 0.00016 0.00000 0.00219 0.00219 2.97231 D37 1.43850 0.00019 0.00000 -0.00403 -0.00401 1.43449 D38 1.38753 -0.00047 0.00000 0.01921 0.01922 1.40675 D39 -1.65012 -0.00067 0.00000 -0.00471 -0.00475 -1.65487 D40 3.10145 -0.00064 0.00000 -0.01093 -0.01095 3.09050 D41 3.00029 0.00024 0.00000 0.24952 0.24954 -3.03335 D42 -1.05005 0.00019 0.00000 0.26471 0.26470 -0.78535 D43 1.01152 0.00039 0.00000 0.26336 0.26334 1.27486 D44 -0.03949 0.00020 0.00000 0.00093 0.00095 -0.03854 D45 3.10411 0.00032 0.00000 0.00594 0.00595 3.11007 D46 3.00149 0.00037 0.00000 0.02446 0.02443 3.02593 D47 -0.13809 0.00048 0.00000 0.02947 0.02944 -0.10866 D48 -1.66981 0.00000 0.00000 0.03138 0.03140 -1.63841 D49 1.47379 0.00012 0.00000 0.03639 0.03641 1.51020 D50 -0.25234 -0.00002 0.00000 0.37388 0.37363 0.12129 D51 1.94245 -0.00010 0.00000 0.37039 0.37074 2.31319 D52 -2.33160 0.00024 0.00000 0.37039 0.37028 -1.96132 D53 3.13142 0.00011 0.00000 0.00397 0.00395 3.13537 D54 -0.01542 0.00001 0.00000 -0.00433 -0.00433 -0.01975 D55 -0.01213 -0.00000 0.00000 -0.00091 -0.00092 -0.01305 D56 3.12422 -0.00011 0.00000 -0.00921 -0.00919 3.11502 D57 -3.13313 -0.00008 0.00000 -0.00253 -0.00254 -3.13567 D58 0.00521 -0.00007 0.00000 -0.00294 -0.00294 0.00227 D59 0.01032 0.00003 0.00000 0.00212 0.00212 0.01245 D60 -3.13452 0.00004 0.00000 0.00172 0.00172 -3.13280 D61 0.00626 -0.00003 0.00000 -0.00082 -0.00082 0.00544 D62 3.14122 -0.00006 0.00000 -0.00337 -0.00338 3.13784 D63 -3.13017 0.00008 0.00000 0.00737 0.00739 -3.12278 D64 0.00479 0.00005 0.00000 0.00482 0.00483 0.00962 D65 0.00200 0.00003 0.00000 0.00144 0.00144 0.00344 D66 3.13952 -0.00001 0.00000 -0.00074 -0.00073 3.13880 D67 -3.13303 0.00006 0.00000 0.00394 0.00394 -3.12909 D68 0.00449 0.00003 0.00000 0.00176 0.00177 0.00626 D69 -0.00379 -0.00000 0.00000 -0.00028 -0.00028 -0.00407 D70 3.13706 -0.00001 0.00000 0.00032 0.00032 3.13738 D71 -3.14133 0.00004 0.00000 0.00193 0.00194 -3.13939 D72 -0.00048 0.00003 0.00000 0.00253 0.00254 0.00206 D73 3.13515 0.00012 0.00000 0.01018 0.01018 -3.13786 D74 -0.00480 0.00001 0.00000 0.00746 0.00746 0.00266 D75 -0.01050 0.00009 0.00000 0.00799 0.00799 -0.00251 D76 3.13273 -0.00003 0.00000 0.00527 0.00527 3.13800 D77 -0.00264 -0.00003 0.00000 -0.00154 -0.00154 -0.00418 D78 -3.14096 -0.00004 0.00000 -0.00114 -0.00114 3.14108 D79 3.13970 -0.00002 0.00000 -0.00215 -0.00215 3.13756 D80 0.00138 -0.00003 0.00000 -0.00175 -0.00175 -0.00036 D81 -0.00808 0.00001 0.00000 -0.00018 -0.00018 -0.00825 D82 3.13416 0.00002 0.00000 -0.00255 -0.00255 3.13161 D83 3.14137 -0.00009 0.00000 0.00355 0.00355 -3.13827 D84 0.00042 -0.00008 0.00000 0.00118 0.00117 0.00159 Item Value Threshold Converged? Maximum Force 0.007651 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.366446 0.001800 NO RMS Displacement 0.060050 0.001200 NO Predicted change in Energy=-1.214732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.023047 -1.017614 -0.231841 2 8 0 -6.280662 -0.035372 0.528718 3 6 0 -4.941598 0.070917 0.325153 4 6 0 -4.208515 -0.721253 -0.562440 5 6 0 -2.835973 -0.534397 -0.683886 6 6 0 -2.155580 0.434281 0.060791 7 6 0 -0.706720 0.639964 -0.005355 8 6 0 0.197817 -0.303291 -0.435171 9 6 0 1.614272 -0.196259 -0.327037 10 6 0 2.281416 0.940314 0.208659 11 6 0 3.651093 0.995193 0.299501 12 6 0 4.427231 -0.084928 -0.148323 13 6 0 3.805796 -1.219866 -0.692901 14 6 0 2.436152 -1.265697 -0.778814 15 1 0 1.961663 -2.144106 -1.200522 16 1 0 4.410877 -2.045375 -1.038898 17 7 0 5.845904 -0.020682 -0.054700 18 8 0 6.529354 -0.981177 -0.457681 19 8 0 6.361535 1.004802 0.430945 20 1 0 4.143123 1.867254 0.705748 21 1 0 1.705501 1.792437 0.544104 22 1 0 -0.160902 -1.179297 -0.965562 23 1 0 -0.354210 1.419857 0.655532 24 6 0 -2.917245 1.227793 0.934355 25 6 0 -4.282480 1.052136 1.072699 26 1 0 -4.856726 1.664972 1.756928 27 1 0 -2.419951 1.990799 1.523285 28 1 0 -2.300109 -1.153171 -1.392805 29 1 0 -4.692680 -1.479657 -1.161209 30 1 0 -8.056109 -0.925154 0.094021 31 1 0 -6.954130 -0.812558 -1.302366 32 1 0 -6.658681 -2.025556 -0.021945 33 8 0 -0.882526 2.278123 -1.509225 34 1 0 0.051735 2.421292 -1.700552 35 1 0 -0.162381 -1.449566 1.667028 36 8 0 -0.287473 -2.048191 2.426389 37 1 0 -1.006039 -1.649887 2.926998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447200 0.000000 3 C 2.414036 1.358612 0.000000 4 C 2.849336 2.440257 1.397414 0.000000 5 C 4.239036 3.685826 2.412099 1.390516 0.000000 6 C 5.087816 4.178018 2.822024 2.436847 1.398505 7 C 6.534130 5.640048 4.285703 3.798135 2.524529 8 C 7.258958 6.555269 5.208811 4.427940 3.052729 9 C 8.676806 7.942807 6.593646 5.851144 4.477317 10 C 9.518432 8.623431 7.276081 6.743486 5.399915 11 C 10.875246 9.987710 8.642296 8.090894 6.737115 12 C 11.488505 10.729390 9.382080 8.669055 7.296780 13 C 10.840541 10.228980 8.900532 8.030867 6.677055 14 C 9.478247 8.899786 7.578686 6.670446 5.323450 15 H 9.106719 8.681759 7.408712 6.364177 5.086786 16 H 11.508355 10.991203 9.685459 8.733512 7.411203 17 N 12.908724 12.140602 10.794577 10.091578 8.719793 18 O 13.554331 12.882703 11.545669 10.741526 9.378707 19 O 13.552729 12.685293 11.342141 10.756023 9.391812 20 H 11.570864 10.597482 9.268433 8.835074 7.510446 21 H 9.202501 8.192674 6.869898 6.520634 5.248533 22 H 6.903153 6.402570 5.107253 4.093346 2.766088 23 H 7.155563 6.103819 4.793007 4.574219 3.431078 24 C 4.822808 3.615619 2.409875 2.776068 2.393872 25 C 3.673744 2.339085 1.398589 2.413309 2.773997 26 H 3.980505 2.535205 2.144341 3.390239 3.857232 27 H 5.772305 4.472093 3.388240 3.860627 3.379540 28 H 4.865424 4.559224 3.380419 2.125575 1.082865 29 H 2.551042 2.731941 2.162292 1.080794 2.137455 30 H 1.087177 2.032950 3.278072 3.908516 5.292225 31 H 1.092164 2.100107 2.734891 2.845036 4.173620 32 H 1.092139 2.099277 2.732041 2.827835 4.156298 33 O 7.085166 6.216537 4.971193 4.577648 3.522415 34 H 8.002232 7.148712 5.878870 5.414851 4.255416 35 H 7.131692 6.381932 5.191668 4.676769 3.675926 36 O 7.314112 6.600827 5.528716 5.105726 4.296538 37 H 6.825131 6.014985 5.021891 4.826426 4.198983 6 7 8 9 10 6 C 0.000000 7 C 1.464881 0.000000 8 C 2.515644 1.375739 0.000000 9 C 3.841845 2.487921 1.424604 0.000000 10 C 4.468205 3.010808 2.510469 1.422620 0.000000 11 C 5.838583 4.382882 3.761771 2.441464 1.373783 12 C 6.606565 5.186845 4.244751 2.820828 2.404804 13 C 6.232356 4.928944 3.731495 2.446305 2.793371 14 C 4.967783 3.755986 2.460582 1.422423 2.421886 15 H 5.019031 4.037293 2.661863 2.162814 3.406123 16 H 7.104672 5.871035 4.598828 3.427386 3.873673 17 N 8.015240 6.586028 5.667938 4.244020 3.701142 18 O 8.814784 7.429230 6.367763 4.979076 4.709683 19 O 8.544223 7.091099 6.360243 4.955158 4.086679 20 H 6.491767 5.053007 4.645256 3.423422 2.138287 21 H 4.121422 2.729268 2.761189 2.173044 1.081811 22 H 2.763291 2.128292 1.085072 2.127280 3.440416 23 H 2.137758 1.081327 2.112725 2.729872 2.715913 24 C 1.404603 2.472857 3.731411 4.914640 5.256934 25 C 2.435037 3.757413 4.917714 6.187846 6.621465 26 H 3.418723 4.623725 5.850449 7.048468 7.339981 27 H 2.152099 2.663956 3.993884 4.947916 4.993457 28 H 2.157275 2.771144 2.806954 4.168204 5.285616 29 H 3.404897 4.660115 5.082118 6.490039 7.508049 30 H 6.055197 7.514852 8.294218 9.706949 10.505119 31 H 5.141876 6.543867 7.222307 8.645728 9.521085 32 H 5.131819 6.521588 7.081561 8.478276 9.422042 33 O 2.735940 2.230716 2.997403 3.708657 3.840753 34 H 3.452938 2.573339 3.007637 3.343597 3.287835 35 H 3.178320 2.731172 2.421348 2.950181 3.716248 36 O 3.904938 3.649017 3.386548 3.824610 4.522021 37 H 3.725632 3.732519 3.816644 4.423552 4.990577 11 12 13 14 15 11 C 0.000000 12 C 1.403424 0.000000 13 C 2.432135 1.403863 0.000000 14 C 2.783966 2.399194 1.373101 0.000000 15 H 3.867744 3.380291 2.124318 1.083780 0.000000 16 H 3.407879 2.153310 1.080417 2.138943 2.456526 17 N 2.444312 1.423210 2.450996 3.701461 4.572655 18 O 3.572640 2.306054 2.744097 4.115626 4.771585 19 O 2.713645 2.294470 3.569871 4.693326 5.651211 20 H 1.080565 2.149690 3.405924 3.864331 4.948095 21 H 2.116780 3.378131 3.874970 3.411180 4.313434 22 H 4.567286 4.787117 3.976265 2.605193 2.343361 23 H 4.043458 5.076686 5.108040 4.129852 4.637892 24 C 6.603045 7.539016 7.337458 6.149090 6.303264 25 C 7.971365 8.868082 8.584844 7.344418 7.373792 26 H 8.657694 9.637634 9.453213 8.258625 8.351407 27 H 6.272675 7.347573 7.347094 6.283802 6.611740 28 H 6.549517 6.924376 6.146251 4.777219 4.379683 29 H 8.824800 9.281379 8.515334 7.142287 6.687549 30 H 11.865434 12.513932 11.891632 10.534010 10.174352 31 H 10.876796 11.462838 10.784868 9.415777 9.015251 32 H 10.748008 11.255197 10.516872 9.157850 8.701345 33 O 5.046890 5.969052 5.906156 4.909765 5.266955 34 H 4.357677 5.275938 5.326009 4.486528 4.974003 35 H 4.731760 5.120768 4.622603 3.573279 3.635490 36 O 5.412775 5.719439 5.212576 4.278289 4.268758 37 H 5.965657 6.436390 6.036750 5.072408 5.107634 16 17 18 19 20 16 H 0.000000 17 N 2.669706 0.000000 18 O 2.440958 1.245812 0.000000 19 O 3.907568 1.246332 2.182185 0.000000 20 H 4.292336 2.653685 3.893742 2.395974 0.000000 21 H 4.955175 4.559486 5.653855 4.723540 2.444122 22 H 4.653668 6.184964 6.712430 7.018740 5.531671 23 H 6.130659 6.404764 7.374800 6.732306 4.519811 24 C 8.264909 8.906723 9.800793 9.295101 7.092952 25 C 9.467200 10.247250 11.107303 10.663449 8.472890 26 H 10.366859 10.984977 11.897454 11.315628 9.063287 27 H 8.337607 8.652194 9.635712 8.903926 6.614951 28 H 6.779278 8.332502 8.880510 9.110817 7.419039 29 H 9.121938 10.696482 11.255109 11.441292 9.631135 30 H 12.568378 13.932199 14.596001 14.550145 12.529686 31 H 11.434712 12.885054 13.510969 13.550428 11.591503 32 H 11.116190 12.664329 13.236497 13.375881 11.504889 33 O 6.850836 7.257543 8.164849 7.606709 5.507456 34 H 6.276226 6.499575 7.421663 6.809060 4.778776 35 H 5.347121 6.411360 7.036554 7.079074 5.519303 36 O 5.838040 6.919892 7.478336 7.583658 6.158043 37 H 6.725156 7.648134 8.287664 8.219416 6.619524 21 22 23 24 25 21 H 0.000000 22 H 3.820178 0.000000 23 H 2.096101 3.069352 0.000000 24 C 4.673425 4.123250 2.585300 0.000000 25 C 6.056680 5.110891 3.967436 1.383424 0.000000 26 H 6.674579 6.128016 4.641745 2.151589 1.083280 27 H 4.244702 4.620300 2.312197 1.084582 2.133807 28 H 5.336022 2.181611 3.821345 3.386077 3.856407 29 H 7.385892 4.545933 5.525400 3.856662 3.401261 30 H 10.142825 7.970044 8.070540 5.634649 4.371242 31 H 9.229553 6.811452 7.237125 5.046028 4.031839 32 H 9.211787 6.620249 7.216384 5.049468 4.039401 33 O 3.339151 3.573523 2.387867 3.348784 4.441741 34 H 2.858125 3.680987 2.592063 4.145120 5.324559 35 H 3.906472 2.646427 3.048526 3.910797 4.856641 36 O 4.718619 3.503759 3.894579 4.458019 5.234939 37 H 4.988008 4.010951 3.873986 3.988028 4.634050 26 27 28 29 30 26 H 0.000000 27 H 2.469539 0.000000 28 H 4.939538 4.289812 0.000000 29 H 4.293148 4.941241 2.425825 0.000000 30 H 4.439602 6.504756 5.949300 3.632593 0.000000 31 H 4.460554 6.033398 4.667345 2.362012 1.782396 32 H 4.475649 6.040337 4.651608 2.336896 1.782453 33 O 5.180537 3.412088 3.714414 5.362769 8.018209 34 H 6.051378 4.085056 4.289832 6.165855 8.953006 35 H 5.634297 4.117450 3.744370 5.340734 8.065997 36 O 5.925692 4.655803 4.408856 5.709636 8.188581 37 H 5.213937 4.150199 4.536743 5.507607 7.632462 31 32 33 34 35 31 H 0.000000 32 H 1.788333 0.000000 33 O 6.816118 7.355108 0.000000 34 H 7.726479 8.223251 0.964338 0.000000 35 H 7.439821 6.736936 4.950035 5.135170 0.000000 36 O 7.737876 6.825477 5.878787 6.092863 0.975003 37 H 7.346320 6.386685 5.926599 6.253606 1.529514 36 37 36 O 0.000000 37 H 0.962077 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.983845 -0.858036 -0.672388 2 8 0 -6.260303 -0.070414 0.302561 3 6 0 -4.915696 0.065212 0.163041 4 6 0 -4.160194 -0.522788 -0.854917 5 6 0 -2.784203 -0.326578 -0.895948 6 6 0 -2.122217 0.451801 0.058892 7 6 0 -0.671446 0.653731 0.077964 8 6 0 0.242020 -0.182375 -0.521338 9 6 0 1.655166 -0.114168 -0.354421 10 6 0 2.310333 0.873459 0.432470 11 6 0 3.677050 0.894918 0.569958 12 6 0 4.462265 -0.069741 -0.080018 13 6 0 3.853044 -1.054267 -0.873990 14 6 0 2.486248 -1.067959 -1.004707 15 1 0 2.021215 -1.829964 -1.619259 16 1 0 4.465162 -1.790831 -1.374077 17 7 0 5.877908 -0.040186 0.063533 18 8 0 6.569566 -0.896917 -0.519278 19 8 0 6.382702 0.851196 0.773437 20 1 0 4.160035 1.653911 1.168520 21 1 0 1.727749 1.638025 0.928808 22 1 0 -0.104204 -0.919573 -1.238310 23 1 0 -0.335415 1.268919 0.901308 24 6 0 -2.905888 1.044406 1.062679 25 6 0 -4.275021 0.855408 1.122821 26 1 0 -4.866538 1.310885 1.907770 27 1 0 -2.423146 1.657359 1.816049 28 1 0 -2.230370 -0.782161 -1.707312 29 1 0 -4.629521 -1.129238 -1.616538 30 1 0 -8.025432 -0.828875 -0.362227 31 1 0 -6.884028 -0.426850 -1.670855 32 1 0 -6.628636 -1.890789 -0.675973 33 8 0 -0.799625 2.580000 -1.039693 34 1 0 0.140109 2.752666 -1.170204 35 1 0 -0.181028 -1.753010 1.272279 36 8 0 -0.329388 -2.500591 1.880344 37 1 0 -1.060622 -2.213513 2.435750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8868460 0.0965045 0.0937406 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1525.5376613470 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.08D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.49D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.003168 -0.000191 -0.000315 Ang= -0.37 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= 26928048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2473 2354. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1318 1233. Error on total polarization charges = 0.02514 SCF Done: E(RB3LYP) = -1012.42200726 A.U. after 15 cycles NFock= 15 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 0.005563436 0.005240160 0.004008875 2 8 -0.008218561 -0.005743592 -0.004027456 3 6 0.001303485 -0.000763257 -0.000956276 4 6 0.000114350 0.000146310 -0.000115478 5 6 -0.000294537 0.000372849 -0.000630088 6 6 0.000188546 -0.000938118 0.000286087 7 6 -0.003410462 0.003050289 0.002257057 8 6 -0.000151490 -0.003542231 -0.001282465 9 6 0.002624298 0.000566396 0.000049773 10 6 0.000293420 -0.000042099 -0.000102679 11 6 -0.000492518 0.000156076 -0.000014851 12 6 -0.000048803 -0.001299126 -0.000454849 13 6 0.000851459 0.000463344 0.000283812 14 6 -0.000423254 0.000029210 0.000010483 15 1 -0.000035299 -0.000019907 -0.000015848 16 1 0.000148179 -0.000056068 -0.000061196 17 7 -0.001097671 0.001577284 0.000380434 18 8 -0.000933411 0.001544323 0.000736540 19 8 0.002216479 -0.002102285 -0.000707280 20 1 -0.000246115 -0.000065084 -0.000014564 21 1 0.000242425 -0.000038949 0.000139720 22 1 -0.000848069 0.000012401 0.000342069 23 1 0.000142001 0.000411699 -0.001536240 24 6 -0.000161303 -0.000610549 0.000746171 25 6 0.000787396 0.000341932 0.000175483 26 1 -0.000005738 0.000023442 -0.000041347 27 1 -0.000239494 0.000008163 -0.000315346 28 1 0.000524106 -0.000282965 0.000466810 29 1 -0.000067769 0.000012647 -0.000020795 30 1 0.000629457 0.000560094 0.000398399 31 1 0.000159640 0.000149277 0.000303539 32 1 -0.000119702 0.000243636 0.000051471 33 8 -0.000815965 0.000582647 0.000413228 34 1 0.001728392 -0.000234865 -0.000078321 35 1 -0.000430161 -0.002582918 0.002188861 36 8 0.002540139 0.001967766 -0.004389415 37 1 -0.002016884 0.000862067 0.001525682 ------------------------------------------------------------------- Cartesian Forces: Max 0.008218561 RMS 0.001709002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009893809 RMS 0.001107759 Search for a saddle point. Step number 37 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06499 -0.00122 0.00016 0.00147 0.00241 Eigenvalues --- 0.00511 0.00673 0.00897 0.01179 0.01373 Eigenvalues --- 0.01422 0.01527 0.01629 0.01675 0.01723 Eigenvalues --- 0.01734 0.01895 0.02052 0.02102 0.02191 Eigenvalues --- 0.02250 0.02336 0.02477 0.02597 0.02667 Eigenvalues --- 0.02689 0.02704 0.02728 0.02872 0.03761 Eigenvalues --- 0.04488 0.05773 0.06070 0.06209 0.07188 Eigenvalues --- 0.07376 0.07735 0.08150 0.08411 0.08497 Eigenvalues --- 0.10404 0.10623 0.10662 0.10860 0.11138 Eigenvalues --- 0.11330 0.11745 0.11858 0.12225 0.12644 Eigenvalues --- 0.13110 0.13867 0.14658 0.15415 0.15513 Eigenvalues --- 0.16236 0.16742 0.17061 0.17164 0.17974 Eigenvalues --- 0.18850 0.19061 0.19311 0.19833 0.20963 Eigenvalues --- 0.23190 0.23635 0.24085 0.26373 0.27285 Eigenvalues --- 0.27957 0.28530 0.29500 0.32101 0.32497 Eigenvalues --- 0.33040 0.33193 0.33483 0.33839 0.33856 Eigenvalues --- 0.34637 0.34678 0.34788 0.34930 0.35100 Eigenvalues --- 0.35401 0.35647 0.36044 0.36376 0.37586 Eigenvalues --- 0.38595 0.39065 0.40488 0.41298 0.41564 Eigenvalues --- 0.42928 0.43155 0.43459 0.43679 0.44674 Eigenvalues --- 0.45931 0.46926 0.48099 0.48750 0.53841 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 -0.85095 0.19597 0.18872 -0.12422 0.12106 D37 D23 D36 D24 D26 1 -0.11998 0.11471 -0.11424 -0.11325 0.10374 RFO step: Lambda0=5.044068542D-06 Lambda=-2.08585178D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08859250 RMS(Int)= 0.02048315 Iteration 2 RMS(Cart)= 0.01889552 RMS(Int)= 0.00146996 Iteration 3 RMS(Cart)= 0.00147195 RMS(Int)= 0.00006548 Iteration 4 RMS(Cart)= 0.00000459 RMS(Int)= 0.00006543 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73481 -0.00989 0.00000 -0.07356 -0.07356 2.66125 R2 2.05447 -0.00043 0.00000 0.00019 0.00019 2.05466 R3 2.06389 -0.00027 0.00000 0.00186 0.00186 2.06575 R4 2.06384 -0.00025 0.00000 0.00219 0.00219 2.06603 R5 2.56741 0.00203 0.00000 0.01215 0.01215 2.57955 R6 2.64073 0.00009 0.00000 -0.00062 -0.00062 2.64011 R7 2.64295 0.00063 0.00000 0.00068 0.00067 2.64362 R8 2.62769 0.00005 0.00000 0.00004 0.00004 2.62774 R9 2.04240 0.00003 0.00000 -0.00002 -0.00002 2.04238 R10 2.64279 -0.00010 0.00000 0.00059 0.00059 2.64339 R11 2.04632 0.00012 0.00000 0.00116 0.00116 2.04748 R12 2.76822 0.00004 0.00000 -0.00163 -0.00163 2.76660 R13 2.65431 -0.00003 0.00000 -0.00028 -0.00028 2.65403 R14 2.59977 0.00361 0.00000 0.03407 0.03407 2.63384 R15 2.04341 -0.00060 0.00000 -0.00354 -0.00354 2.03988 R16 4.21544 -0.00004 0.00000 -0.01594 -0.01594 4.19950 R17 2.69211 0.00315 0.00000 0.01115 0.01115 2.70326 R18 2.05049 0.00010 0.00000 0.00014 0.00014 2.05063 R19 4.57569 -0.00072 0.00000 0.00200 0.00200 4.57768 R20 2.68836 0.00035 0.00000 0.00154 0.00154 2.68990 R21 2.68799 -0.00015 0.00000 0.00107 0.00107 2.68906 R22 2.59607 0.00002 0.00000 -0.00083 -0.00083 2.59524 R23 2.04433 -0.00011 0.00000 -0.00053 -0.00053 2.04379 R24 2.65209 0.00034 0.00000 0.00214 0.00214 2.65423 R25 2.04197 -0.00017 0.00000 0.00012 0.00012 2.04209 R26 2.65292 -0.00058 0.00000 -0.00055 -0.00055 2.65237 R27 2.68948 0.00026 0.00000 -0.00910 -0.00910 2.68038 R28 2.59478 0.00039 0.00000 0.00096 0.00096 2.59574 R29 2.04169 0.00014 0.00000 0.00020 0.00020 2.04190 R30 2.04805 0.00004 0.00000 0.00035 0.00035 2.04840 R31 2.35424 -0.00194 0.00000 -0.00080 -0.00080 2.35345 R32 2.35523 -0.00109 0.00000 0.00065 0.00065 2.35587 R33 2.61429 -0.00023 0.00000 -0.00093 -0.00093 2.61336 R34 2.04956 -0.00028 0.00000 -0.00063 -0.00063 2.04894 R35 2.04710 -0.00001 0.00000 -0.00009 -0.00009 2.04701 R36 1.82233 0.00165 0.00000 0.00513 0.00513 1.82746 R37 1.84249 -0.00404 0.00000 -0.01285 -0.01285 1.82964 R38 1.81806 0.00265 0.00000 0.00615 0.00615 1.82422 A1 1.84648 -0.00126 0.00000 0.00015 0.00014 1.84661 A2 1.93406 -0.00016 0.00000 0.01236 0.01229 1.94635 A3 1.93291 0.00022 0.00000 0.01373 0.01367 1.94657 A4 1.91536 0.00051 0.00000 -0.00868 -0.00870 1.90666 A5 1.91549 0.00037 0.00000 -0.00902 -0.00904 1.90644 A6 1.91836 0.00029 0.00000 -0.00854 -0.00864 1.90972 A7 2.07140 -0.00220 0.00000 -0.00843 -0.00843 2.06297 A8 2.17471 -0.00004 0.00000 -0.00217 -0.00217 2.17255 A9 2.02561 0.00029 0.00000 0.00094 0.00094 2.02654 A10 2.08286 -0.00026 0.00000 0.00123 0.00123 2.08409 A11 2.09107 -0.00002 0.00000 -0.00114 -0.00113 2.08993 A12 2.11142 -0.00005 0.00000 0.00044 0.00044 2.11185 A13 2.08070 0.00006 0.00000 0.00070 0.00070 2.08140 A14 2.12563 0.00015 0.00000 -0.00031 -0.00035 2.12528 A15 2.05879 0.00037 0.00000 0.00577 0.00573 2.06452 A16 2.09860 -0.00051 0.00000 -0.00518 -0.00522 2.09338 A17 2.15844 -0.00110 0.00000 -0.00501 -0.00501 2.15343 A18 2.04727 0.00002 0.00000 0.00149 0.00149 2.04876 A19 2.07727 0.00108 0.00000 0.00358 0.00357 2.08084 A20 2.17504 -0.00197 0.00000 -0.02631 -0.02631 2.14873 A21 1.97806 0.00121 0.00000 0.02374 0.02383 2.00190 A22 1.62643 0.00206 0.00000 0.02710 0.02716 1.65359 A23 2.06135 0.00078 0.00000 0.00533 0.00528 2.06663 A24 1.92271 -0.00081 0.00000 0.00026 0.00050 1.92322 A25 1.47874 -0.00093 0.00000 -0.03073 -0.03085 1.44789 A26 2.18769 0.00033 0.00000 0.00668 0.00641 2.19410 A27 2.08161 -0.00079 0.00000 -0.01999 -0.01981 2.06180 A28 1.52631 0.00013 0.00000 -0.02826 -0.02820 1.49811 A29 2.01137 0.00046 0.00000 0.01280 0.01287 2.02424 A30 1.68864 -0.00003 0.00000 -0.00865 -0.00854 1.68010 A31 1.56381 -0.00012 0.00000 0.04574 0.04560 1.60941 A32 2.15901 0.00071 0.00000 0.00467 0.00467 2.16368 A33 2.08737 -0.00038 0.00000 -0.00369 -0.00369 2.08368 A34 2.03678 -0.00033 0.00000 -0.00097 -0.00097 2.03581 A35 2.12277 0.00022 0.00000 0.00053 0.00052 2.12329 A36 2.09026 0.00012 0.00000 0.00066 0.00066 2.09091 A37 2.07008 -0.00034 0.00000 -0.00116 -0.00116 2.06892 A38 2.09386 -0.00004 0.00000 0.00099 0.00099 2.09485 A39 2.10724 -0.00017 0.00000 -0.00399 -0.00399 2.10325 A40 2.08205 0.00022 0.00000 0.00301 0.00301 2.08506 A41 2.09575 -0.00017 0.00000 -0.00195 -0.00195 2.09380 A42 2.08925 0.00188 0.00000 0.01030 0.01030 2.09955 A43 2.09817 -0.00171 0.00000 -0.00835 -0.00835 2.08981 A44 2.08610 0.00027 0.00000 0.00176 0.00176 2.08786 A45 2.08750 -0.00022 0.00000 -0.00172 -0.00172 2.08578 A46 2.10958 -0.00005 0.00000 -0.00004 -0.00004 2.10954 A47 2.13103 0.00006 0.00000 -0.00033 -0.00033 2.13069 A48 2.07144 -0.00005 0.00000 0.00037 0.00037 2.07181 A49 2.08072 -0.00001 0.00000 -0.00003 -0.00003 2.08069 A50 2.08377 -0.00205 0.00000 -0.01277 -0.01277 2.07099 A51 2.06596 0.00448 0.00000 0.02913 0.02913 2.09509 A52 2.13346 -0.00243 0.00000 -0.01636 -0.01636 2.11710 A53 2.12421 -0.00003 0.00000 -0.00128 -0.00131 2.12290 A54 2.07889 0.00010 0.00000 0.00346 0.00343 2.08232 A55 2.08003 -0.00007 0.00000 -0.00204 -0.00207 2.07796 A56 2.09521 0.00014 0.00000 0.00018 0.00018 2.09539 A57 2.07680 -0.00008 0.00000 -0.00011 -0.00011 2.07669 A58 2.11118 -0.00006 0.00000 -0.00007 -0.00007 2.11111 A59 1.73800 -0.00098 0.00000 -0.04992 -0.04992 1.68808 A60 1.82027 0.00048 0.00000 0.01051 0.01051 1.83079 A61 3.14603 0.00042 0.00000 0.02995 0.02995 3.17597 A62 2.97243 0.00045 0.00000 0.02694 0.02695 2.99938 D1 3.13900 0.00008 0.00000 0.02019 0.02019 -3.12399 D2 -1.06922 -0.00014 0.00000 0.01649 0.01643 -1.05279 D3 1.06449 0.00027 0.00000 0.02357 0.02363 1.08813 D4 -0.01761 0.00021 0.00000 0.00725 0.00725 -0.01036 D5 3.12393 0.00022 0.00000 0.00869 0.00870 3.13263 D6 -3.13187 -0.00006 0.00000 -0.00523 -0.00523 -3.13711 D7 0.01198 -0.00007 0.00000 -0.00723 -0.00724 0.00474 D8 0.00978 -0.00007 0.00000 -0.00672 -0.00673 0.00305 D9 -3.12956 -0.00008 0.00000 -0.00872 -0.00873 -3.13830 D10 3.13685 0.00002 0.00000 0.00205 0.00205 3.13890 D11 -0.00305 -0.00003 0.00000 0.00053 0.00053 -0.00252 D12 -0.00479 0.00003 0.00000 0.00341 0.00342 -0.00137 D13 3.13850 -0.00002 0.00000 0.00189 0.00190 3.14040 D14 -0.00193 -0.00001 0.00000 0.00048 0.00049 -0.00144 D15 -3.12377 -0.00021 0.00000 -0.01597 -0.01602 -3.13979 D16 3.13745 -0.00000 0.00000 0.00244 0.00246 3.13990 D17 0.01561 -0.00020 0.00000 -0.01401 -0.01405 0.00156 D18 3.10919 0.00015 0.00000 0.01198 0.01199 3.12118 D19 -0.01058 0.00012 0.00000 0.00877 0.00878 -0.00180 D20 -0.05260 0.00036 0.00000 0.02893 0.02889 -0.02372 D21 3.11082 0.00033 0.00000 0.02571 0.02567 3.13649 D22 -0.37866 0.00013 0.00000 0.06288 0.06295 -0.31571 D23 -3.12087 -0.00017 0.00000 0.05271 0.05279 -3.06808 D24 1.66784 -0.00007 0.00000 0.07403 0.07387 1.74170 D25 2.74075 0.00015 0.00000 0.06612 0.06620 2.80694 D26 -0.00146 -0.00016 0.00000 0.05595 0.05604 0.05458 D27 -1.49594 -0.00006 0.00000 0.07727 0.07711 -1.41883 D28 0.01571 -0.00017 0.00000 -0.01217 -0.01218 0.00352 D29 -3.13745 0.00010 0.00000 0.00187 0.00189 -3.13556 D30 -3.10511 -0.00017 0.00000 -0.01512 -0.01515 -3.12026 D31 0.02491 0.00010 0.00000 -0.00108 -0.00107 0.02384 D32 -2.97411 -0.00001 0.00000 -0.04124 -0.04122 -3.01533 D33 0.24746 0.00004 0.00000 -0.03376 -0.03378 0.21368 D34 -1.29036 0.00006 0.00000 -0.07164 -0.07171 -1.36208 D35 -0.24926 0.00035 0.00000 -0.02730 -0.02723 -0.27649 D36 2.97231 0.00041 0.00000 -0.01982 -0.01979 2.95252 D37 1.43449 0.00042 0.00000 -0.05770 -0.05773 1.37676 D38 1.40675 -0.00090 0.00000 -0.06204 -0.06200 1.34475 D39 -1.65487 -0.00085 0.00000 -0.05456 -0.05456 -1.70943 D40 3.09050 -0.00083 0.00000 -0.09244 -0.09250 2.99800 D41 -3.03335 0.00091 0.00000 0.21268 0.21248 -2.82087 D42 -0.78535 -0.00054 0.00000 0.19712 0.19713 -0.58821 D43 1.27486 -0.00012 0.00000 0.19156 0.19174 1.46660 D44 -0.03854 0.00018 0.00000 0.03838 0.03839 -0.00015 D45 3.11007 0.00018 0.00000 0.03660 0.03661 -3.13651 D46 3.02593 0.00007 0.00000 0.02983 0.02977 3.05569 D47 -0.10866 0.00008 0.00000 0.02805 0.02799 -0.08067 D48 -1.63841 -0.00001 0.00000 0.07849 0.07854 -1.55986 D49 1.51020 -0.00001 0.00000 0.07671 0.07677 1.58696 D50 0.12129 -0.00033 0.00000 0.34623 0.34579 0.46707 D51 2.31319 -0.00001 0.00000 0.34740 0.34775 2.66094 D52 -1.96132 0.00047 0.00000 0.36647 0.36656 -1.59476 D53 3.13537 0.00000 0.00000 -0.00050 -0.00050 3.13487 D54 -0.01975 0.00007 0.00000 0.00130 0.00130 -0.01845 D55 -0.01305 0.00000 0.00000 0.00122 0.00122 -0.01182 D56 3.11502 0.00007 0.00000 0.00302 0.00302 3.11804 D57 -3.13567 -0.00002 0.00000 -0.00173 -0.00173 -3.13740 D58 0.00227 0.00001 0.00000 0.00209 0.00209 0.00436 D59 0.01245 -0.00002 0.00000 -0.00341 -0.00340 0.00905 D60 -3.13280 0.00001 0.00000 0.00042 0.00042 -3.13238 D61 0.00544 0.00001 0.00000 0.00118 0.00118 0.00662 D62 3.13784 0.00003 0.00000 0.00297 0.00297 3.14081 D63 -3.12278 -0.00006 0.00000 -0.00061 -0.00061 -3.12339 D64 0.00962 -0.00004 0.00000 0.00118 0.00117 0.01080 D65 0.00344 -0.00000 0.00000 -0.00156 -0.00156 0.00189 D66 3.13880 -0.00001 0.00000 -0.00256 -0.00256 3.13623 D67 -3.12909 -0.00002 0.00000 -0.00329 -0.00329 -3.13238 D68 0.00626 -0.00003 0.00000 -0.00429 -0.00429 0.00197 D69 -0.00407 -0.00001 0.00000 -0.00056 -0.00056 -0.00463 D70 3.13738 -0.00002 0.00000 -0.00194 -0.00194 3.13544 D71 -3.13939 -0.00002 0.00000 0.00038 0.00037 -3.13902 D72 0.00206 -0.00002 0.00000 -0.00100 -0.00101 0.00105 D73 -3.13786 -0.00007 0.00000 0.01323 0.01323 -3.12463 D74 0.00266 0.00013 0.00000 0.01708 0.01708 0.01974 D75 -0.00251 -0.00007 0.00000 0.01225 0.01225 0.00973 D76 3.13800 0.00012 0.00000 0.01610 0.01610 -3.12908 D77 -0.00418 0.00003 0.00000 0.00311 0.00310 -0.00108 D78 3.14108 -0.00000 0.00000 -0.00074 -0.00074 3.14035 D79 3.13756 0.00003 0.00000 0.00451 0.00450 -3.14112 D80 -0.00036 0.00000 0.00000 0.00066 0.00066 0.00030 D81 -0.00825 0.00009 0.00000 0.00627 0.00627 -0.00198 D82 3.13161 0.00014 0.00000 0.00782 0.00782 3.13943 D83 -3.13827 -0.00017 0.00000 -0.00782 -0.00781 3.13711 D84 0.00159 -0.00012 0.00000 -0.00627 -0.00626 -0.00466 Item Value Threshold Converged? Maximum Force 0.009894 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.328801 0.001800 NO RMS Displacement 0.089908 0.001200 NO Predicted change in Energy=-1.619933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.984846 -1.043342 -0.296719 2 8 0 -6.312176 -0.046243 0.435767 3 6 0 -4.960258 0.064893 0.283113 4 6 0 -4.187964 -0.753337 -0.545080 5 6 0 -2.813658 -0.556031 -0.622245 6 6 0 -2.171542 0.448183 0.109834 7 6 0 -0.725035 0.671156 0.074421 8 6 0 0.181837 -0.284872 -0.379652 9 6 0 1.606946 -0.186088 -0.304476 10 6 0 2.298771 0.924793 0.255426 11 6 0 3.670385 0.966493 0.310258 12 6 0 4.426982 -0.100770 -0.200907 13 6 0 3.780584 -1.209100 -0.769934 14 6 0 2.408254 -1.244076 -0.817767 15 1 0 1.915988 -2.102743 -1.259745 16 1 0 4.370033 -2.023431 -1.166101 17 7 0 5.844007 -0.060759 -0.153116 18 8 0 6.484965 -1.015302 -0.631675 19 8 0 6.423744 0.914778 0.363051 20 1 0 4.176589 1.819635 0.738812 21 1 0 1.740383 1.767170 0.640534 22 1 0 -0.207577 -1.150083 -0.906250 23 1 0 -0.370080 1.437007 0.747255 24 6 0 -2.970486 1.259685 0.931807 25 6 0 -4.338242 1.076592 1.022444 26 1 0 -4.943771 1.707703 1.661522 27 1 0 -2.505776 2.051402 1.508718 28 1 0 -2.237792 -1.202998 -1.273197 29 1 0 -4.642185 -1.540633 -1.129836 30 1 0 -8.036406 -0.940641 -0.040116 31 1 0 -6.861292 -0.901887 -1.373612 32 1 0 -6.642713 -2.044163 -0.019953 33 8 0 -0.835322 2.365680 -1.359091 34 1 0 0.090687 2.339584 -1.636606 35 1 0 -0.123880 -1.343109 1.777827 36 8 0 -0.198296 -1.881934 2.578792 37 1 0 -1.071126 -1.676131 2.936119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408271 0.000000 3 C 2.379778 1.365041 0.000000 4 C 2.822824 2.444242 1.397084 0.000000 5 C 4.212154 3.690379 2.411039 1.390539 0.000000 6 C 5.055474 4.182767 2.820261 2.436907 1.398820 7 C 6.500960 5.644588 4.283483 3.795370 2.520651 8 C 7.207184 6.549356 5.196416 4.397952 3.017511 9 C 8.634456 7.954873 6.598213 5.827575 4.447423 10 C 9.505996 8.667401 7.309836 6.747937 5.394449 11 C 10.860101 10.034586 8.677651 8.089689 6.725360 12 C 11.451089 10.758152 9.401170 8.646478 7.267163 13 C 10.777100 10.230824 8.895745 7.984737 6.628148 14 C 9.409681 8.891122 7.564410 6.620065 5.270674 15 H 9.015242 8.649082 7.373046 6.292047 5.016799 16 H 11.430209 10.981113 9.670350 8.673991 7.352175 17 N 12.867228 12.170447 10.813798 10.063485 8.684500 18 O 13.474004 12.878095 11.532423 10.676494 9.309963 19 O 13.566865 12.772334 11.415963 10.780336 9.405514 20 H 11.569208 10.657745 9.314975 8.845016 7.507318 21 H 9.214502 8.256761 6.922723 6.550109 5.266039 22 H 6.805460 6.347094 5.047646 4.016382 2.687976 23 H 7.141228 6.132337 4.813301 4.587371 3.437849 24 C 4.788349 3.621932 2.409880 2.777715 2.395098 25 C 3.638519 2.345498 1.398946 2.414199 2.773953 26 H 3.945750 2.539947 2.144553 3.390731 3.857132 27 H 5.735774 4.476608 3.387153 3.861917 3.381494 28 H 4.849074 4.567193 3.382525 2.129676 1.083479 29 H 2.535634 2.733712 2.162246 1.080783 2.137896 30 H 1.087277 1.999846 3.252424 3.885947 5.269146 31 H 1.093148 2.075454 2.700617 2.802717 4.131284 32 H 1.093297 2.075722 2.714889 2.822727 4.151982 33 O 7.111027 6.247785 5.000556 4.650924 3.604602 34 H 7.956296 7.140277 5.862729 5.391145 4.224776 35 H 7.174012 6.463590 5.254255 4.718104 3.689817 36 O 7.418157 6.733635 5.633521 5.191315 4.341057 37 H 6.769323 6.031326 5.019457 4.762874 4.117402 6 7 8 9 10 6 C 0.000000 7 C 1.464020 0.000000 8 C 2.513038 1.393768 0.000000 9 C 3.853690 2.513278 1.430505 0.000000 10 C 4.498006 3.039819 2.519528 1.423436 0.000000 11 C 5.868299 4.411639 3.769862 2.442156 1.373343 12 C 6.628607 5.216796 4.252893 2.823227 2.406097 13 C 6.240864 4.954685 3.735973 2.447020 2.792961 14 C 4.969780 3.779102 2.463523 1.422990 2.422338 15 H 5.009079 4.055800 2.662047 2.163703 3.407087 16 H 7.108383 5.895712 4.602399 3.428248 3.873357 17 N 8.035994 6.613606 5.671130 4.241616 3.702286 18 O 8.810604 7.438199 6.350312 4.958803 4.698418 19 O 8.611665 7.158750 6.399388 4.985885 4.126389 20 H 6.524972 5.078025 4.651661 3.422637 2.135557 21 H 4.162274 2.756813 2.771411 2.173952 1.081529 22 H 2.728377 2.132227 1.085145 2.141007 3.454907 23 H 2.151592 1.079456 2.130587 2.765720 2.761707 24 C 1.404452 2.474576 3.747362 4.956969 5.323036 25 C 2.433586 3.757445 4.924487 6.220959 6.682911 26 H 3.417511 4.625046 5.865885 7.096724 7.419196 27 H 2.153810 2.670828 4.030804 5.020808 5.091528 28 H 2.154893 2.759885 2.737879 4.093230 5.238758 29 H 3.405326 4.656857 5.040923 6.447298 7.494942 30 H 6.028926 7.487801 8.251354 9.676439 10.506335 31 H 5.100692 6.498070 7.139632 8.565423 9.481418 32 H 5.120548 6.511588 7.056839 8.461104 9.425533 33 O 2.760438 2.222281 3.003221 3.686245 3.808590 34 H 3.427117 2.525207 2.911358 3.233052 3.233736 35 H 3.191215 2.705595 2.422405 2.944562 3.651072 36 O 3.926691 3.614913 3.383416 3.801057 4.417136 37 H 3.702906 3.717371 3.807868 4.460242 5.030619 11 12 13 14 15 11 C 0.000000 12 C 1.404556 0.000000 13 C 2.431494 1.403574 0.000000 14 C 2.784247 2.400610 1.373609 0.000000 15 H 3.868207 3.381439 2.124907 1.083965 0.000000 16 H 3.407168 2.152085 1.080525 2.139465 2.457112 17 N 2.448386 1.418395 2.440670 3.694104 4.563295 18 O 3.568838 2.292863 2.714839 4.087364 4.738413 19 O 2.754351 2.310075 3.575026 4.709474 5.662047 20 H 1.080626 2.152609 3.406813 3.864747 4.948697 21 H 2.115437 3.378615 3.874277 3.411787 4.314872 22 H 4.582399 4.803926 3.990926 2.619014 2.354155 23 H 4.091174 5.125970 5.150898 4.166130 4.667331 24 C 6.676336 7.606341 7.387000 6.185521 6.323484 25 C 8.040985 8.928153 8.622780 7.367977 7.377801 26 H 8.750943 9.723695 9.514940 8.301334 8.373147 27 H 6.384223 7.457734 7.439183 6.357703 6.668830 28 H 6.490037 6.839877 6.039384 4.668495 4.250130 29 H 8.801044 9.229621 8.436971 7.063570 6.583500 30 H 11.866292 12.492690 11.842549 10.477964 10.093965 31 H 10.827857 11.377265 10.663411 9.292499 8.859778 32 H 10.748632 11.240448 10.483555 9.121220 8.648230 33 O 5.004583 5.925927 5.867942 4.883047 5.248464 34 H 4.299988 5.178804 5.192265 4.345598 4.817469 35 H 4.678084 5.115578 4.664106 3.627481 3.736970 36 O 5.312860 5.682647 5.243869 4.328693 4.387861 37 H 6.029970 6.523181 6.123074 5.136577 5.168183 16 17 18 19 20 16 H 0.000000 17 N 2.655338 0.000000 18 O 2.403096 1.245390 0.000000 19 O 3.897321 1.246674 2.172196 0.000000 20 H 4.293632 2.666777 3.904318 2.451463 0.000000 21 H 4.954559 4.561900 5.645504 4.768379 2.438752 22 H 4.667417 6.194797 6.699528 7.060397 5.544941 23 H 6.172863 6.455141 7.409919 6.824689 4.562748 24 C 8.310433 8.978637 9.850157 9.417750 7.171574 25 C 9.499154 10.312793 11.146925 10.783382 8.551895 26 H 10.424192 11.081360 11.970360 11.468878 9.167600 27 H 8.428267 8.771647 9.737524 9.074183 6.730562 28 H 6.659424 8.238614 8.748329 9.065566 7.370805 29 H 9.025214 10.635048 11.150677 11.432959 9.620500 30 H 12.504400 13.908733 14.533607 14.584275 12.545242 31 H 11.289092 12.791471 13.367345 13.520668 11.563038 32 H 11.072248 12.643964 13.182135 13.402774 11.513556 33 O 6.811554 7.208010 8.096096 7.600324 5.460642 34 H 6.129444 6.408048 7.290537 6.792372 4.754740 35 H 5.415239 6.402237 7.042016 7.069019 5.438431 36 O 5.908798 6.876731 7.464860 7.522136 6.018867 37 H 6.823126 7.744151 8.382145 8.337060 6.677354 21 22 23 24 25 21 H 0.000000 22 H 3.833726 0.000000 23 H 2.138796 3.074658 0.000000 24 C 4.747070 4.101110 2.612971 0.000000 25 C 6.129636 5.073493 3.993988 1.382929 0.000000 26 H 6.761943 6.098519 4.672025 2.151060 1.083230 27 H 4.343316 4.622044 2.349150 1.084250 2.131818 28 H 5.320727 2.063788 3.813162 3.385807 3.857252 29 H 7.403577 4.457384 5.535404 3.858332 3.402140 30 H 10.167652 7.879379 8.065093 5.607996 4.344500 31 H 9.228731 6.674725 7.218334 5.012556 4.002655 32 H 9.232487 6.557124 7.214783 5.030558 4.017001 33 O 3.315263 3.599961 2.348527 3.321200 4.427631 34 H 2.869586 3.577730 2.590317 4.139289 5.317999 35 H 3.800361 2.692310 2.975188 3.948855 4.917967 36 O 4.564130 3.561069 3.794656 4.501929 5.321113 37 H 5.003061 3.973191 3.869654 4.030366 4.681205 26 27 28 29 30 26 H 0.000000 27 H 2.466840 0.000000 28 H 4.940352 4.289754 0.000000 29 H 4.293521 4.942563 2.432213 0.000000 30 H 4.412900 6.476039 5.934076 3.614999 0.000000 31 H 4.438343 6.000022 4.634383 2.322038 1.777809 32 H 4.448625 6.018699 4.656341 2.342540 1.777793 33 O 5.141634 3.333694 3.835331 5.459309 8.032875 34 H 6.051669 4.088732 4.254852 6.141090 8.908328 35 H 5.705465 4.155545 3.714432 5.376672 8.128651 36 O 6.020499 4.684085 4.411158 5.798151 8.317493 37 H 5.298331 4.241485 4.393553 5.413207 7.610128 31 32 33 34 35 31 H 0.000000 32 H 1.784647 0.000000 33 O 6.854891 7.413893 0.000000 34 H 7.675045 8.195699 0.967051 0.000000 35 H 7.451105 6.798432 4.909330 5.026591 0.000000 36 O 7.808810 6.950562 5.827088 5.972797 0.968202 37 H 7.259425 6.317942 5.902599 6.195610 1.532912 36 37 36 O 0.000000 37 H 0.965334 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.939959 -0.934237 -0.716818 2 8 0 -6.291780 -0.068382 0.185062 3 6 0 -4.935600 0.058598 0.095692 4 6 0 -4.136476 -0.622830 -0.825666 5 6 0 -2.760405 -0.422761 -0.826225 6 6 0 -2.142752 0.450338 0.075385 7 6 0 -0.695889 0.668811 0.122418 8 6 0 0.225497 -0.208307 -0.447056 9 6 0 1.647364 -0.129784 -0.311143 10 6 0 2.320329 0.875522 0.438956 11 6 0 3.689404 0.901148 0.544062 12 6 0 4.462481 -0.076063 -0.104158 13 6 0 3.835217 -1.077641 -0.861390 14 6 0 2.465196 -1.097726 -0.958551 15 1 0 1.987787 -1.873553 -1.546048 16 1 0 4.437436 -1.822355 -1.361658 17 7 0 5.877173 -0.051223 -0.004798 18 8 0 6.533590 -0.921677 -0.606815 19 8 0 6.439561 0.827884 0.677174 20 1 0 4.181184 1.673564 1.117891 21 1 0 1.749514 1.649516 0.933735 22 1 0 -0.146342 -0.977784 -1.115772 23 1 0 -0.363271 1.317307 0.918687 24 6 0 -2.968307 1.126235 0.988681 25 6 0 -4.338275 0.938047 1.004989 26 1 0 -4.964502 1.463646 1.715603 27 1 0 -2.522852 1.814832 1.697908 28 1 0 -2.163434 -0.961998 -1.552019 29 1 0 -4.571191 -1.305877 -1.541600 30 1 0 -7.999377 -0.867942 -0.481423 31 1 0 -6.781198 -0.625526 -1.753383 32 1 0 -6.606954 -1.967873 -0.590323 33 8 0 -0.759352 2.568536 -1.028907 34 1 0 0.175257 2.581817 -1.276933 35 1 0 -0.150626 -1.591651 1.505618 36 8 0 -0.251183 -2.249544 2.208811 37 1 0 -1.135280 -2.098205 2.565655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8858878 0.0961616 0.0937411 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1525.5746150529 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.26D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999565 0.029482 0.000112 -0.000368 Ang= 3.38 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= 26892108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1936. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2518 477. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1936. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1253 965. Error on total polarization charges = 0.02516 SCF Done: E(RB3LYP) = -1012.42194146 A.U. after 15 cycles NFock= 15 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 -0.006516999 -0.007018715 -0.004846634 2 8 0.008081786 0.007598069 0.004754024 3 6 -0.000475890 0.000678561 0.000866159 4 6 -0.000191189 -0.000101564 -0.000194945 5 6 0.000115348 0.000281981 0.000079670 6 6 0.000070632 -0.000035847 0.001385746 7 6 0.006648784 -0.007196711 -0.004022277 8 6 -0.003709969 0.006723365 0.003678592 9 6 -0.002995367 -0.000685906 0.000031227 10 6 -0.000597936 -0.000094390 -0.000343123 11 6 0.000647265 -0.000032340 0.000125752 12 6 -0.001772167 0.001516182 0.000612936 13 6 -0.000991282 -0.000411166 -0.000383487 14 6 0.000347977 0.000093324 0.000169828 15 1 0.000055275 0.000088691 0.000124825 16 1 -0.000182024 0.000095309 0.000076249 17 7 0.004613785 -0.000853666 0.000084644 18 8 0.000624811 -0.001323691 -0.000711903 19 8 -0.003724696 0.000867390 0.000154842 20 1 0.000316845 0.000014837 -0.000032182 21 1 -0.000167099 0.000046705 0.000224639 22 1 0.001723744 0.000399019 -0.000131025 23 1 -0.000447376 0.000774930 -0.000607232 24 6 -0.000624948 0.000203050 0.000130963 25 6 -0.000143118 -0.000287245 -0.000068127 26 1 -0.000028079 -0.000038472 0.000040956 27 1 0.000198128 -0.000239993 -0.000195448 28 1 -0.001129355 0.000336971 0.000059193 29 1 0.000120550 0.000004939 0.000040926 30 1 -0.000664633 -0.000660629 -0.000408323 31 1 -0.000091830 -0.000082614 -0.000311336 32 1 0.000103866 -0.000302856 -0.000070102 33 8 0.001999097 -0.000561385 0.000039810 34 1 -0.001344850 0.000060236 0.000347558 35 1 -0.000265072 0.001484160 -0.002659653 36 8 -0.000388746 -0.001427078 0.002724853 37 1 0.000784731 0.000086551 -0.000767593 ------------------------------------------------------------------- Cartesian Forces: Max 0.008081786 RMS 0.002206489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012076455 RMS 0.001411953 Search for a saddle point. Step number 38 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06499 -0.00235 0.00018 0.00151 0.00254 Eigenvalues --- 0.00511 0.00709 0.00898 0.01183 0.01380 Eigenvalues --- 0.01422 0.01527 0.01630 0.01675 0.01723 Eigenvalues --- 0.01734 0.01895 0.02052 0.02102 0.02191 Eigenvalues --- 0.02249 0.02336 0.02477 0.02597 0.02667 Eigenvalues --- 0.02688 0.02705 0.02729 0.02873 0.03784 Eigenvalues --- 0.04510 0.05771 0.06091 0.06226 0.07199 Eigenvalues --- 0.07377 0.07745 0.08178 0.08411 0.08495 Eigenvalues --- 0.10405 0.10656 0.10737 0.10860 0.11137 Eigenvalues --- 0.11335 0.11745 0.11874 0.12268 0.12643 Eigenvalues --- 0.13163 0.13876 0.14687 0.15409 0.15515 Eigenvalues --- 0.16236 0.16744 0.17061 0.17145 0.17975 Eigenvalues --- 0.18850 0.19063 0.19313 0.19831 0.20985 Eigenvalues --- 0.23191 0.23630 0.24112 0.26705 0.27339 Eigenvalues --- 0.27981 0.28581 0.29496 0.32110 0.32500 Eigenvalues --- 0.33040 0.33200 0.33483 0.33844 0.33856 Eigenvalues --- 0.34637 0.34714 0.34807 0.34932 0.35111 Eigenvalues --- 0.35432 0.35651 0.36045 0.36428 0.37649 Eigenvalues --- 0.38620 0.39071 0.40493 0.41318 0.41590 Eigenvalues --- 0.42928 0.43161 0.43459 0.43688 0.44683 Eigenvalues --- 0.45951 0.46928 0.48104 0.48751 0.53845 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 0.85098 -0.19608 -0.18754 0.12550 -0.12066 D37 D23 D24 D36 D26 1 0.11922 -0.11557 0.11456 0.11402 -0.10463 RFO step: Lambda0=2.841616606D-07 Lambda=-3.25094198D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08986734 RMS(Int)= 0.02371955 Iteration 2 RMS(Cart)= 0.02427850 RMS(Int)= 0.00217961 Iteration 3 RMS(Cart)= 0.00218922 RMS(Int)= 0.00007582 Iteration 4 RMS(Cart)= 0.00000931 RMS(Int)= 0.00007563 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66125 0.01208 0.00000 0.08652 0.08652 2.74777 R2 2.05466 0.00048 0.00000 -0.00032 -0.00032 2.05433 R3 2.06575 0.00028 0.00000 -0.00251 -0.00251 2.06324 R4 2.06603 0.00030 0.00000 -0.00245 -0.00245 2.06359 R5 2.57955 -0.00096 0.00000 -0.00670 -0.00670 2.57285 R6 2.64011 -0.00032 0.00000 0.00005 0.00005 2.64016 R7 2.64362 -0.00048 0.00000 -0.00008 -0.00008 2.64354 R8 2.62774 -0.00009 0.00000 -0.00025 -0.00025 2.62749 R9 2.04238 -0.00008 0.00000 -0.00011 -0.00011 2.04227 R10 2.64339 0.00028 0.00000 -0.00106 -0.00106 2.64233 R11 2.04748 -0.00084 0.00000 -0.00394 -0.00394 2.04354 R12 2.76660 0.00115 0.00000 0.00573 0.00573 2.77233 R13 2.65403 0.00024 0.00000 0.00184 0.00184 2.65587 R14 2.63384 -0.00921 0.00000 -0.04959 -0.04959 2.58425 R15 2.03988 0.00002 0.00000 0.00086 0.00086 2.04074 R16 4.19950 -0.00066 0.00000 0.00794 0.00794 4.20744 R17 2.70326 -0.00385 0.00000 -0.00505 -0.00505 2.69821 R18 2.05063 -0.00087 0.00000 -0.00254 -0.00254 2.04809 R19 4.57768 -0.00070 0.00000 -0.01396 -0.01396 4.56372 R20 2.68990 -0.00047 0.00000 -0.00288 -0.00288 2.68703 R21 2.68906 -0.00018 0.00000 -0.00265 -0.00265 2.68641 R22 2.59524 -0.00001 0.00000 0.00195 0.00195 2.59719 R23 2.04379 0.00020 0.00000 -0.00013 -0.00013 2.04366 R24 2.65423 -0.00049 0.00000 -0.00371 -0.00371 2.65052 R25 2.04209 0.00015 0.00000 -0.00023 -0.00023 2.04186 R26 2.65237 0.00060 0.00000 -0.00164 -0.00164 2.65073 R27 2.68038 0.00146 0.00000 0.02053 0.02053 2.70091 R28 2.59574 -0.00046 0.00000 0.00016 0.00016 2.59590 R29 2.04190 -0.00020 0.00000 -0.00024 -0.00024 2.04165 R30 2.04840 -0.00015 0.00000 -0.00060 -0.00060 2.04780 R31 2.35345 0.00161 0.00000 -0.00148 -0.00148 2.35197 R32 2.35587 -0.00099 0.00000 -0.00947 -0.00947 2.34640 R33 2.61336 -0.00008 0.00000 -0.00064 -0.00064 2.61272 R34 2.04894 -0.00020 0.00000 -0.00045 -0.00045 2.04849 R35 2.04701 0.00002 0.00000 0.00013 0.00013 2.04713 R36 1.82746 -0.00139 0.00000 -0.00399 -0.00399 1.82347 R37 1.82964 0.00233 0.00000 0.01495 0.01494 1.84458 R38 1.82422 -0.00098 0.00000 -0.00042 -0.00042 1.82379 A1 1.84661 0.00139 0.00000 -0.00110 -0.00113 1.84548 A2 1.94635 -0.00001 0.00000 -0.01514 -0.01522 1.93113 A3 1.94657 -0.00015 0.00000 -0.01526 -0.01534 1.93123 A4 1.90666 -0.00049 0.00000 0.01035 0.01032 1.91698 A5 1.90644 -0.00044 0.00000 0.01105 0.01101 1.91746 A6 1.90972 -0.00028 0.00000 0.01073 0.01060 1.92032 A7 2.06297 0.00266 0.00000 0.00810 0.00810 2.07107 A8 2.17255 0.00011 0.00000 0.00198 0.00198 2.17453 A9 2.02654 -0.00015 0.00000 -0.00005 -0.00005 2.02649 A10 2.08409 0.00004 0.00000 -0.00193 -0.00193 2.08216 A11 2.08993 0.00001 0.00000 0.00120 0.00121 2.09114 A12 2.11185 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0.00000 -0.00052 -0.00052 2.08017 A50 2.07099 0.00253 0.00000 0.01312 0.01312 2.08412 A51 2.09509 -0.00562 0.00000 -0.03497 -0.03497 2.06012 A52 2.11710 0.00309 0.00000 0.02185 0.02185 2.13895 A53 2.12290 0.00039 0.00000 0.00312 0.00312 2.12602 A54 2.08232 -0.00051 0.00000 -0.00480 -0.00480 2.07752 A55 2.07796 0.00012 0.00000 0.00168 0.00168 2.07964 A56 2.09539 -0.00002 0.00000 -0.00027 -0.00028 2.09512 A57 2.07669 -0.00003 0.00000 -0.00014 -0.00014 2.07655 A58 2.11111 0.00004 0.00000 0.00041 0.00041 2.11152 A59 1.68808 0.00010 0.00000 -0.00481 -0.00481 1.68327 A60 1.83079 -0.00094 0.00000 -0.01682 -0.01682 1.81397 A61 3.17597 0.00025 0.00000 0.06006 0.06006 3.23604 A62 2.99938 0.00031 0.00000 0.03079 0.03080 3.03017 D1 -3.12399 -0.00012 0.00000 -0.03057 -0.03057 3.12862 D2 -1.05279 0.00013 0.00000 -0.02694 -0.02702 -1.07981 D3 1.08813 -0.00035 0.00000 -0.03497 -0.03489 1.05324 D4 -0.01036 0.00000 0.00000 0.04766 0.04766 0.03730 D5 3.13263 -0.00004 0.00000 0.04175 0.04175 -3.10881 D6 -3.13711 -0.00001 0.00000 -0.00569 -0.00570 3.14038 D7 0.00474 -0.00001 0.00000 -0.00495 -0.00496 -0.00022 D8 0.00305 0.00003 0.00000 0.00040 0.00039 0.00344 D9 -3.13830 0.00003 0.00000 0.00114 0.00114 -3.13716 D10 3.13890 0.00008 0.00000 0.00856 0.00854 -3.13574 D11 -0.00252 0.00004 0.00000 0.00607 0.00607 0.00355 D12 -0.00137 0.00004 0.00000 0.00296 0.00295 0.00158 D13 3.14040 -0.00000 0.00000 0.00048 0.00048 3.14088 D14 -0.00144 -0.00003 0.00000 -0.00069 -0.00068 -0.00212 D15 -3.13979 0.00013 0.00000 0.00663 0.00662 -3.13316 D16 3.13990 -0.00003 0.00000 -0.00142 -0.00141 3.13849 D17 0.00156 0.00014 0.00000 0.00591 0.00589 0.00745 D18 3.12118 0.00007 0.00000 0.00391 0.00396 3.12514 D19 -0.00180 -0.00004 0.00000 -0.00229 -0.00228 -0.00407 D20 -0.02372 -0.00010 0.00000 -0.00356 -0.00356 -0.02727 D21 3.13649 -0.00021 0.00000 -0.00976 -0.00979 3.12670 D22 -0.31571 -0.00026 0.00000 -0.01239 -0.01260 -0.32831 D23 -3.06808 -0.00041 0.00000 -0.00769 -0.00775 -3.07582 D24 1.74170 -0.00042 0.00000 0.00898 0.00923 1.75093 D25 2.80694 -0.00015 0.00000 -0.00602 -0.00622 2.80072 D26 0.05458 -0.00029 0.00000 -0.00133 -0.00137 0.05321 D27 -1.41883 -0.00031 0.00000 0.01534 0.01561 -1.40322 D28 0.00352 0.00011 0.00000 0.00573 0.00571 0.00924 D29 -3.13556 0.00003 0.00000 0.00314 0.00313 -3.13243 D30 -3.12026 -0.00003 0.00000 -0.00045 -0.00042 -3.12068 D31 0.02384 -0.00011 0.00000 -0.00304 -0.00300 0.02084 D32 -3.01533 0.00053 0.00000 0.05494 0.05496 -2.96037 D33 0.21368 0.00055 0.00000 0.05280 0.05283 0.26651 D34 -1.36208 0.00038 0.00000 0.03189 0.03189 -1.33019 D35 -0.27649 0.00053 0.00000 0.04612 0.04611 -0.23038 D36 2.95252 0.00054 0.00000 0.04398 0.04398 2.99649 D37 1.37676 0.00037 0.00000 0.02307 0.02304 1.39980 D38 1.34475 -0.00042 0.00000 0.01746 0.01746 1.36220 D39 -1.70943 -0.00040 0.00000 0.01531 0.01532 -1.69411 D40 2.99800 -0.00057 0.00000 -0.00559 -0.00562 2.99238 D41 -2.82087 -0.00138 0.00000 0.16255 0.16257 -2.65830 D42 -0.58821 0.00112 0.00000 0.20781 0.20768 -0.38053 D43 1.46660 0.00031 0.00000 0.19320 0.19331 1.65991 D44 -0.00015 -0.00008 0.00000 0.00033 0.00036 0.00021 D45 -3.13651 -0.00011 0.00000 -0.00626 -0.00623 3.14044 D46 3.05569 0.00001 0.00000 0.00484 0.00478 3.06047 D47 -0.08067 -0.00003 0.00000 -0.00176 -0.00181 -0.08248 D48 -1.55986 -0.00010 0.00000 0.01735 0.01738 -1.54249 D49 1.58696 -0.00013 0.00000 0.01076 0.01078 1.59775 D50 0.46707 0.00108 0.00000 0.39044 0.39040 0.85748 D51 2.66094 -0.00028 0.00000 0.38362 0.38394 3.04488 D52 -1.59476 -0.00074 0.00000 0.36141 0.36113 -1.23363 D53 3.13487 -0.00002 0.00000 -0.00333 -0.00333 3.13153 D54 -0.01845 0.00006 0.00000 0.00117 0.00117 -0.01728 D55 -0.01182 0.00001 0.00000 0.00309 0.00309 -0.00873 D56 3.11804 0.00010 0.00000 0.00760 0.00760 3.12564 D57 -3.13740 0.00001 0.00000 0.00251 0.00251 -3.13489 D58 0.00436 -0.00002 0.00000 0.00085 0.00084 0.00520 D59 0.00905 -0.00001 0.00000 -0.00361 -0.00361 0.00544 D60 -3.13238 -0.00005 0.00000 -0.00527 -0.00528 -3.13766 D61 0.00662 -0.00001 0.00000 -0.00071 -0.00071 0.00591 D62 3.14081 0.00001 0.00000 0.00044 0.00044 3.14124 D63 -3.12339 -0.00009 0.00000 -0.00516 -0.00516 -3.12855 D64 0.01080 -0.00007 0.00000 -0.00401 -0.00402 0.00678 D65 0.00189 0.00001 0.00000 -0.00134 -0.00134 0.00054 D66 3.13623 0.00005 0.00000 0.00313 0.00310 3.13934 D67 -3.13238 -0.00001 0.00000 -0.00251 -0.00250 -3.13488 D68 0.00197 0.00003 0.00000 0.00196 0.00194 0.00391 D69 -0.00463 -0.00001 0.00000 0.00085 0.00085 -0.00378 D70 3.13544 0.00003 0.00000 0.00329 0.00330 3.13874 D71 -3.13902 -0.00004 0.00000 -0.00351 -0.00353 3.14064 D72 0.00105 0.00000 0.00000 -0.00107 -0.00109 -0.00004 D73 -3.12463 0.00002 0.00000 -0.00988 -0.00988 -3.13450 D74 0.01974 -0.00022 0.00000 -0.01419 -0.01419 0.00555 D75 0.00973 0.00006 0.00000 -0.00544 -0.00545 0.00429 D76 -3.12908 -0.00018 0.00000 -0.00975 -0.00976 -3.13884 D77 -0.00108 0.00002 0.00000 0.00171 0.00171 0.00063 D78 3.14035 0.00005 0.00000 0.00339 0.00338 -3.13946 D79 -3.14112 -0.00003 0.00000 -0.00076 -0.00077 3.14129 D80 0.00030 0.00001 0.00000 0.00091 0.00091 0.00121 D81 -0.00198 -0.00011 0.00000 -0.00616 -0.00615 -0.00813 D82 3.13943 -0.00007 0.00000 -0.00362 -0.00363 3.13580 D83 3.13711 -0.00003 0.00000 -0.00359 -0.00357 3.13354 D84 -0.00466 0.00001 0.00000 -0.00106 -0.00105 -0.00571 Item Value Threshold Converged? Maximum Force 0.012076 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.577245 0.001800 NO RMS Displacement 0.103277 0.001200 NO Predicted change in Energy=-2.419507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.040503 -1.022587 -0.186348 2 8 0 -6.300436 0.027109 0.495358 3 6 0 -4.953857 0.103173 0.309335 4 6 0 -4.220748 -0.736942 -0.532494 5 6 0 -2.845383 -0.569548 -0.649070 6 6 0 -2.160100 0.425682 0.054515 7 6 0 -0.709593 0.633887 -0.015689 8 6 0 0.197061 -0.290712 -0.455261 9 6 0 1.615423 -0.180320 -0.333740 10 6 0 2.278257 0.923243 0.270111 11 6 0 3.647952 0.973722 0.371553 12 6 0 4.426401 -0.077728 -0.134157 13 6 0 3.810294 -1.180556 -0.743885 14 6 0 2.440404 -1.223036 -0.836793 15 1 0 1.968915 -2.078022 -1.306893 16 1 0 4.417711 -1.984817 -1.133071 17 7 0 5.850365 -0.016752 -0.027431 18 8 0 6.537952 -0.948217 -0.484212 19 8 0 6.352386 0.976849 0.522525 20 1 0 4.137143 1.819482 0.832938 21 1 0 1.700826 1.751917 0.656662 22 1 0 -0.142071 -1.157058 -1.011194 23 1 0 -0.360625 1.410090 0.649097 24 6 0 -2.922264 1.261798 0.888325 25 6 0 -4.289660 1.107124 1.021974 26 1 0 -4.863286 1.756005 1.672695 27 1 0 -2.423309 2.049284 1.441494 28 1 0 -2.312062 -1.233015 -1.315998 29 1 0 -4.706284 -1.518824 -1.098955 30 1 0 -8.076877 -0.897430 0.117075 31 1 0 -6.955646 -0.912379 -1.269273 32 1 0 -6.680992 -2.007586 0.118607 33 8 0 -0.807211 2.340236 -1.442599 34 1 0 0.059284 2.196894 -1.842286 35 1 0 -0.128352 -1.355924 1.687571 36 8 0 -0.158930 -1.876367 2.512796 37 1 0 -1.102458 -1.981596 2.686339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.454058 0.000000 3 C 2.422215 1.361493 0.000000 4 C 2.855246 2.442408 1.397110 0.000000 5 C 4.244806 3.688238 2.411795 1.390409 0.000000 6 C 5.096452 4.182772 2.823831 2.437733 1.398259 7 C 6.546255 5.646846 4.289647 3.804532 2.532001 8 C 7.279443 6.574356 5.222232 4.440959 3.061337 9 C 8.698056 7.961862 6.606766 5.866022 4.488844 10 C 9.530682 8.628312 7.278566 6.755550 5.415257 11 C 10.887587 9.994089 8.645972 8.103092 6.751796 12 C 11.505883 10.745803 9.392478 8.681383 7.306563 13 C 10.866259 10.257730 8.920065 8.046061 6.684337 14 C 9.505307 8.929713 7.599180 6.685793 5.329337 15 H 9.139977 8.721344 7.436032 6.380448 5.087799 16 H 11.537454 11.026255 9.709095 8.748763 7.415510 17 N 12.931026 12.162121 10.810134 10.109455 8.735449 18 O 13.581925 12.912592 11.567057 10.760882 9.392420 19 O 13.559857 12.688445 11.341953 10.762960 9.400157 20 H 11.578258 10.595735 9.266399 8.846131 7.527249 21 H 9.209743 8.186646 6.864678 6.532499 5.268981 22 H 6.948871 6.449605 5.146383 4.128105 2.790018 23 H 7.157979 6.100625 4.787615 4.572357 3.431943 24 C 4.830448 3.618138 2.409359 2.774842 2.392347 25 C 3.682777 2.342430 1.398903 2.412820 2.773004 26 H 3.989597 2.537834 2.144482 3.389763 3.856257 27 H 5.779683 4.473977 3.387153 3.858817 3.377408 28 H 4.866060 4.558075 3.377304 2.122039 1.081394 29 H 2.554932 2.733690 2.162278 1.080723 2.136930 30 H 1.087107 2.038042 3.285030 3.913749 5.297453 31 H 1.091821 2.103773 2.744178 2.837833 4.170905 32 H 1.092002 2.103984 2.733986 2.844516 4.167634 33 O 7.193099 6.267516 5.026768 4.685034 3.640148 34 H 7.969577 7.114673 5.843348 5.351786 4.184980 35 H 7.169415 6.436518 5.226279 4.696757 3.668861 36 O 7.441127 6.738796 5.636058 5.202926 4.349966 37 H 6.665764 5.987844 4.982940 4.651213 4.019531 6 7 8 9 10 6 C 0.000000 7 C 1.467055 0.000000 8 C 2.515811 1.367527 0.000000 9 C 3.843508 2.483906 1.427832 0.000000 10 C 4.471361 3.015403 2.516193 1.421913 0.000000 11 C 5.842459 4.387897 3.767102 2.441398 1.374373 12 C 6.608405 5.186411 4.246855 2.819921 2.404141 13 C 6.234023 4.924617 3.732368 2.446661 2.793080 14 C 4.967629 3.747647 2.459142 1.421588 2.420339 15 H 5.017044 4.024433 2.656919 2.161771 3.404441 16 H 7.105524 5.864760 4.598185 3.427530 3.873370 17 N 8.023093 6.592156 5.676085 4.249155 3.705682 18 O 8.822355 7.432999 6.374955 4.984336 4.713424 19 O 8.543140 7.090758 6.360094 4.950864 4.082293 20 H 6.496452 5.061289 4.651518 3.423364 2.139036 21 H 4.126528 2.740833 2.769479 2.172955 1.081457 22 H 2.777273 2.126169 1.083802 2.121732 3.439096 23 H 2.135579 1.079912 2.103176 2.720320 2.710046 24 C 1.405426 2.471320 3.734394 4.915664 5.248069 25 C 2.436260 3.757336 4.926138 6.193987 6.613368 26 H 3.419865 4.622008 5.858700 7.053284 7.325461 27 H 2.151528 2.657735 3.992444 4.943071 4.974418 28 H 2.157006 2.782811 2.815049 4.183077 5.313776 29 H 3.405091 4.667030 5.095625 6.507006 7.524749 30 H 6.063232 7.525917 8.315872 9.729242 10.515088 31 H 5.151707 6.555578 7.225670 8.652997 9.539611 32 H 5.134527 6.530928 7.112285 8.507292 9.427665 33 O 2.781578 2.226483 2.984172 3.667686 3.802809 34 H 3.414778 2.524008 2.851491 3.216897 3.317868 35 H 3.157371 2.682961 2.415015 2.916932 3.604936 36 O 3.917557 3.605251 3.383843 3.758678 4.336742 37 H 3.720228 3.781012 3.797037 4.444361 5.070058 11 12 13 14 15 11 C 0.000000 12 C 1.402595 0.000000 13 C 2.431352 1.402707 0.000000 14 C 2.782807 2.397834 1.373693 0.000000 15 H 3.866456 3.378715 2.124404 1.083649 0.000000 16 H 3.407254 2.152880 1.080397 2.139588 2.456726 17 N 2.447622 1.429260 2.455532 3.706484 4.577282 18 O 3.574673 2.310615 2.749824 4.121861 4.778008 19 O 2.708647 2.291896 3.566571 4.689439 5.647461 20 H 1.080507 2.149035 3.404913 3.863138 4.946779 21 H 2.116169 3.376648 3.874376 3.409945 4.312290 22 H 4.562508 4.775466 3.961463 2.589198 2.322041 23 H 4.041798 5.073727 5.103764 4.121527 4.628129 24 C 6.596800 7.539408 7.345511 6.156999 6.316408 25 C 7.965332 8.871878 8.600057 7.360599 7.398549 26 H 8.645583 9.639791 9.470704 8.277446 8.381926 27 H 6.257940 7.343391 7.352929 6.289227 6.624192 28 H 6.575658 6.938178 6.149252 4.776575 4.363586 29 H 8.841291 9.295887 8.530685 7.157609 6.701808 30 H 11.875924 12.532636 11.921671 10.565467 10.214667 31 H 10.894309 11.468920 10.782088 9.411127 9.000441 32 H 10.753570 11.276631 10.559117 9.204791 8.766864 33 O 5.000697 5.911789 5.848549 4.859105 5.219798 34 H 4.390417 5.211844 5.165630 4.286802 4.712562 35 H 4.628134 5.069344 4.632026 3.603968 3.726495 36 O 5.215388 5.591664 5.181202 4.289886 4.377032 37 H 6.054629 6.492163 6.045100 5.053686 5.038703 16 17 18 19 20 16 H 0.000000 17 N 2.673615 0.000000 18 O 2.447648 1.244609 0.000000 19 O 3.905820 1.241660 2.180329 0.000000 20 H 4.291457 2.654641 3.893447 2.390332 0.000000 21 H 4.954573 4.562329 5.655980 4.717598 2.443620 22 H 4.635910 6.178785 6.704031 7.005985 5.529221 23 H 6.126501 6.408585 7.378101 6.728167 4.520101 24 C 8.276581 8.912481 9.811407 9.286234 7.081617 25 C 9.488026 10.255947 11.123408 10.654556 8.458971 26 H 10.392449 10.991607 11.914416 11.301384 9.039743 27 H 8.348768 8.653319 9.643525 8.888614 6.592623 28 H 6.774107 8.352540 8.893578 9.128873 7.451705 29 H 9.135951 10.716680 11.275476 11.452151 9.647937 30 H 12.603968 13.955807 14.627281 14.556131 12.533010 31 H 11.424620 12.897219 13.516464 13.560363 11.616038 32 H 11.169084 12.689352 13.275019 13.376806 11.497337 33 O 6.789823 7.202875 8.104557 7.548533 5.467713 34 H 6.081578 6.459918 7.328658 6.832567 4.891645 35 H 5.386856 6.362364 7.022996 6.985637 5.385912 36 O 5.852328 6.783992 7.395386 7.382361 5.910792 37 H 6.712687 7.717960 8.336434 8.307177 6.733254 21 22 23 24 25 21 H 0.000000 22 H 3.826245 0.000000 23 H 2.089613 3.065058 0.000000 24 C 4.654766 4.145902 2.577055 0.000000 25 C 6.036152 5.144199 3.958300 1.382591 0.000000 26 H 6.642282 6.162716 4.630483 2.151057 1.083296 27 H 4.208668 4.636847 2.300246 1.084014 2.132352 28 H 5.376289 2.192609 3.828278 3.384594 3.853992 29 H 7.404795 4.579368 5.524398 3.855369 3.401105 30 H 10.144638 8.018824 8.071446 5.641554 4.379509 31 H 9.259709 6.822850 7.250401 5.064628 4.054096 32 H 9.202078 6.690092 7.204788 5.040772 4.029388 33 O 3.323141 3.586026 2.332338 3.327113 4.440961 34 H 3.022815 3.461250 2.646199 4.149731 5.320234 35 H 3.750645 2.706117 2.963648 3.911164 4.881199 36 O 4.479773 3.596692 3.783497 4.485867 5.309115 37 H 5.090885 3.908191 4.025445 4.130878 4.740102 26 27 28 29 30 26 H 0.000000 27 H 2.468391 0.000000 28 H 4.937131 4.288313 0.000000 29 H 4.293156 4.939357 2.420969 0.000000 30 H 4.448351 6.511531 5.949740 3.636723 0.000000 31 H 4.489256 6.054898 4.654875 2.335897 1.783071 32 H 4.459132 6.027942 4.663218 2.370826 1.783520 33 O 5.147633 3.318798 3.879269 5.496654 8.109446 34 H 6.064748 4.119256 4.202920 6.088492 8.922502 35 H 5.666032 4.113736 3.715524 5.361784 8.115154 36 O 6.002571 4.656805 4.439543 5.818162 8.330167 37 H 5.398238 4.420666 4.247613 5.246920 7.511262 31 32 33 34 35 31 H 0.000000 32 H 1.789169 0.000000 33 O 6.957931 7.472766 0.000000 34 H 7.694489 8.182547 0.964940 0.000000 35 H 7.453295 6.769299 4.890849 5.011747 0.000000 36 O 7.837645 6.948860 5.817658 5.967060 0.976110 37 H 7.144922 6.141170 5.984441 6.270396 1.529015 36 37 36 O 0.000000 37 H 0.965109 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.008086 -0.922994 -0.599065 2 8 0 -6.284441 -0.021772 0.283217 3 6 0 -4.933389 0.079006 0.148434 4 6 0 -4.179908 -0.595780 -0.815333 5 6 0 -2.801750 -0.418240 -0.864293 6 6 0 -2.133515 0.425752 0.028045 7 6 0 -0.681382 0.634376 0.034076 8 6 0 0.235045 -0.198769 -0.545718 9 6 0 1.649937 -0.121469 -0.370198 10 6 0 2.298469 0.847542 0.443596 11 6 0 3.665146 0.869967 0.587097 12 6 0 4.454944 -0.074846 -0.084334 13 6 0 3.853278 -1.042338 -0.902590 14 6 0 2.486196 -1.058475 -1.036233 15 1 0 2.025833 -1.809058 -1.667887 16 1 0 4.469434 -1.764669 -1.418193 17 7 0 5.875751 -0.043414 0.067664 18 8 0 6.573620 -0.878778 -0.535824 19 8 0 6.364763 0.828469 0.804147 20 1 0 4.143418 1.612983 1.208932 21 1 0 1.712392 1.594167 0.961877 22 1 0 -0.090799 -0.945489 -1.260464 23 1 0 -0.348653 1.272350 0.839366 24 6 0 -2.915837 1.098268 0.982464 25 6 0 -4.286454 0.930029 1.050746 26 1 0 -4.875826 1.451164 1.795454 27 1 0 -2.430265 1.767008 1.683956 28 1 0 -2.252271 -0.950471 -1.628633 29 1 0 -4.651714 -1.256642 -1.528512 30 1 0 -8.051794 -0.849602 -0.303958 31 1 0 -6.895049 -0.615299 -1.640515 32 1 0 -6.657991 -1.949561 -0.472323 33 8 0 -0.739586 2.575376 -1.055125 34 1 0 0.136767 2.502932 -1.452447 35 1 0 -0.147277 -1.639210 1.354614 36 8 0 -0.199959 -2.302846 2.068479 37 1 0 -1.147814 -2.432474 2.195770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8940576 0.0961930 0.0937765 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1525.6293198927 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.12D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.55D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999940 -0.010976 -0.000595 -0.000039 Ang= -1.26 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= 26820300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2471. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1995 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2471. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1880 1519. Error on total polarization charges = 0.02514 SCF Done: E(RB3LYP) = -1012.42179318 A.U. after 15 cycles NFock= 15 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 0.007404662 0.007932706 0.004475815 2 8 -0.007681352 -0.008269642 -0.004456479 3 6 -0.000689482 -0.001142301 -0.000941788 4 6 -0.000115862 0.000130542 0.000329921 5 6 0.000187307 0.000150531 -0.000223572 6 6 -0.000116510 0.000768571 -0.000314445 7 6 -0.007560842 0.006427359 0.006504982 8 6 0.005649783 -0.007585083 -0.003461871 9 6 0.002206831 -0.000008263 0.000375470 10 6 0.000157180 0.000094566 -0.000200324 11 6 -0.000542143 -0.000059645 -0.000017537 12 6 0.001848506 -0.001611525 -0.000645881 13 6 0.000924554 0.000413878 0.000405782 14 6 -0.000180399 -0.000006561 -0.000160120 15 1 -0.000048729 -0.000077066 -0.000112300 16 1 0.000195320 -0.000113968 -0.000038741 17 7 -0.005954299 -0.000284077 -0.000886105 18 8 -0.000637848 0.001232332 0.000762805 19 8 0.004885128 0.000561996 0.000691836 20 1 -0.000326374 -0.000008393 -0.000026465 21 1 -0.000015016 0.000112885 0.000034750 22 1 -0.002060382 -0.000511095 -0.000153774 23 1 0.000162657 0.000268527 -0.000658724 24 6 0.000333319 -0.000406136 0.000061452 25 6 -0.000095455 0.000193841 -0.000041845 26 1 0.000025220 0.000029890 -0.000010879 27 1 -0.000040167 -0.000002307 0.000114804 28 1 0.001266753 -0.000578808 -0.000485359 29 1 -0.000115613 -0.000031814 -0.000031491 30 1 0.000755643 0.000736639 0.000415014 31 1 -0.000055541 0.000088141 0.000294757 32 1 0.000055663 0.000411602 0.000051194 33 8 -0.000525516 0.001143773 -0.001082831 34 1 0.000525426 -0.000189019 0.000113067 35 1 0.000815832 -0.002403989 0.003284799 36 8 -0.001043611 0.002915946 -0.004553519 37 1 0.000405358 -0.000324030 0.000587602 ------------------------------------------------------------------- Cartesian Forces: Max 0.008269642 RMS 0.002453248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013225973 RMS 0.001580062 Search for a saddle point. Step number 39 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06499 -0.00254 0.00025 0.00152 0.00254 Eigenvalues --- 0.00511 0.00710 0.00900 0.01186 0.01381 Eigenvalues --- 0.01422 0.01527 0.01632 0.01676 0.01723 Eigenvalues --- 0.01734 0.01895 0.02052 0.02102 0.02191 Eigenvalues --- 0.02250 0.02336 0.02477 0.02597 0.02667 Eigenvalues --- 0.02687 0.02705 0.02728 0.02873 0.03818 Eigenvalues --- 0.04533 0.05770 0.06118 0.06239 0.07187 Eigenvalues --- 0.07377 0.07762 0.08189 0.08411 0.08497 Eigenvalues --- 0.10404 0.10654 0.10812 0.10916 0.11138 Eigenvalues --- 0.11341 0.11746 0.11883 0.12302 0.12642 Eigenvalues --- 0.13229 0.13902 0.14704 0.15411 0.15529 Eigenvalues --- 0.16248 0.16741 0.17063 0.17142 0.17977 Eigenvalues --- 0.18849 0.19067 0.19313 0.19833 0.21018 Eigenvalues --- 0.23195 0.23626 0.24162 0.27039 0.27454 Eigenvalues --- 0.28008 0.28702 0.29511 0.32137 0.32514 Eigenvalues --- 0.33043 0.33211 0.33483 0.33849 0.33856 Eigenvalues --- 0.34637 0.34743 0.34844 0.34939 0.35126 Eigenvalues --- 0.35510 0.35659 0.36045 0.36545 0.37743 Eigenvalues --- 0.38649 0.39080 0.40499 0.41342 0.41600 Eigenvalues --- 0.42927 0.43165 0.43460 0.43691 0.44685 Eigenvalues --- 0.45965 0.46930 0.48107 0.48751 0.53846 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 -0.85113 0.19589 0.18914 -0.12494 0.12118 D37 D36 D23 D24 D35 1 -0.12039 -0.11544 0.11445 -0.11385 -0.10375 RFO step: Lambda0=1.557947070D-05 Lambda=-3.31187006D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07684077 RMS(Int)= 0.02589646 Iteration 2 RMS(Cart)= 0.02361955 RMS(Int)= 0.00239606 Iteration 3 RMS(Cart)= 0.00238058 RMS(Int)= 0.00006739 Iteration 4 RMS(Cart)= 0.00001275 RMS(Int)= 0.00006682 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74777 -0.01323 0.00000 -0.08238 -0.08238 2.66539 R2 2.05433 -0.00052 0.00000 0.00017 0.00017 2.05450 R3 2.06324 -0.00029 0.00000 0.00238 0.00238 2.06563 R4 2.06359 -0.00033 0.00000 0.00198 0.00198 2.06557 R5 2.57285 -0.00041 0.00000 0.00064 0.00064 2.57349 R6 2.64016 0.00011 0.00000 0.00034 0.00034 2.64050 R7 2.64354 0.00042 0.00000 -0.00015 -0.00015 2.64339 R8 2.62749 0.00029 0.00000 0.00041 0.00041 2.62790 R9 2.04227 0.00009 0.00000 0.00025 0.00025 2.04252 R10 2.64233 -0.00021 0.00000 0.00190 0.00191 2.64423 R11 2.04354 0.00128 0.00000 0.00594 0.00594 2.04948 R12 2.77233 -0.00114 0.00000 -0.00885 -0.00885 2.76349 R13 2.65587 -0.00039 0.00000 -0.00254 -0.00253 2.65334 R14 2.58425 0.01065 0.00000 0.05200 0.05200 2.63625 R15 2.04074 -0.00016 0.00000 -0.00350 -0.00350 2.03724 R16 4.20744 0.00135 0.00000 -0.00105 -0.00105 4.20639 R17 2.69821 0.00253 0.00000 0.00413 0.00413 2.70234 R18 2.04809 0.00113 0.00000 0.00424 0.00424 2.05233 R19 4.56372 -0.00071 0.00000 0.00970 0.00970 4.57341 R20 2.68703 0.00018 0.00000 0.00135 0.00135 2.68838 R21 2.68641 0.00008 0.00000 0.00103 0.00103 2.68744 R22 2.59719 0.00000 0.00000 -0.00139 -0.00139 2.59580 R23 2.04366 0.00011 0.00000 0.00062 0.00062 2.04428 R24 2.65052 0.00040 0.00000 0.00257 0.00257 2.65309 R25 2.04186 -0.00017 0.00000 0.00015 0.00015 2.04201 R26 2.65073 -0.00052 0.00000 0.00074 0.00074 2.65147 R27 2.70091 -0.00159 0.00000 -0.01826 -0.01826 2.68265 R28 2.59590 0.00041 0.00000 0.00015 0.00015 2.59605 R29 2.04165 0.00021 0.00000 0.00025 0.00025 2.04190 R30 2.04780 0.00013 0.00000 0.00032 0.00032 2.04812 R31 2.35197 -0.00156 0.00000 0.00098 0.00098 2.35295 R32 2.34640 0.00273 0.00000 0.00783 0.00783 2.35423 R33 2.61272 0.00021 0.00000 0.00099 0.00099 2.61371 R34 2.04849 0.00004 0.00000 0.00011 0.00011 2.04860 R35 2.04713 -0.00000 0.00000 -0.00010 -0.00010 2.04703 R36 1.82347 0.00045 0.00000 0.00133 0.00133 1.82480 R37 1.84458 -0.00471 0.00000 -0.01287 -0.01287 1.83171 R38 1.82379 -0.00026 0.00000 -0.00248 -0.00248 1.82131 A1 1.84548 -0.00156 0.00000 0.00051 0.00048 1.84597 A2 1.93113 0.00024 0.00000 0.01418 0.01411 1.94524 A3 1.93123 -0.00009 0.00000 0.01334 0.01327 1.94450 A4 1.91698 0.00047 0.00000 -0.00872 -0.00874 1.90824 A5 1.91746 0.00057 0.00000 -0.00995 -0.00997 1.90749 A6 1.92032 0.00033 0.00000 -0.00923 -0.00934 1.91098 A7 2.07107 -0.00296 0.00000 -0.00720 -0.00720 2.06387 A8 2.17453 0.00006 0.00000 -0.00041 -0.00041 2.17412 A9 2.02649 -0.00010 0.00000 -0.00155 -0.00155 2.02495 A10 2.08216 0.00004 0.00000 0.00196 0.00196 2.08412 A11 2.09114 -0.00008 0.00000 -0.00117 -0.00117 2.08997 A12 2.11195 -0.00004 0.00000 -0.00007 -0.00007 2.11188 A13 2.08009 0.00012 0.00000 0.00124 0.00124 2.08133 A14 2.12739 -0.00031 0.00000 -0.00266 -0.00266 2.12473 A15 2.05521 0.00088 0.00000 0.00942 0.00942 2.06463 A16 2.10054 -0.00057 0.00000 -0.00677 -0.00677 2.09377 A17 2.16700 -0.00276 0.00000 -0.01798 -0.01799 2.14901 A18 2.04451 0.00073 0.00000 0.00483 0.00482 2.04933 A19 2.07161 0.00203 0.00000 0.01306 0.01305 2.08466 A20 2.18332 -0.00280 0.00000 -0.03452 -0.03465 2.14868 A21 1.97365 0.00158 0.00000 0.02932 0.02932 2.00298 A22 1.66703 0.00100 0.00000 0.00859 0.00809 1.67512 A23 2.05963 0.00123 0.00000 0.01289 0.01293 2.07256 A24 1.91902 -0.00000 0.00000 -0.01276 -0.01298 1.90604 A25 1.42815 -0.00037 0.00000 -0.00426 -0.00417 1.42398 A26 2.18825 0.00054 0.00000 0.00231 0.00227 2.19052 A27 2.09195 -0.00163 0.00000 -0.03359 -0.03357 2.05837 A28 1.49440 0.00015 0.00000 -0.00852 -0.00846 1.48594 A29 2.00016 0.00109 0.00000 0.03010 0.03000 2.03016 A30 1.66337 -0.00002 0.00000 0.00440 0.00432 1.66769 A31 1.63123 -0.00021 0.00000 0.01719 0.01704 1.64826 A32 2.16423 -0.00023 0.00000 -0.00309 -0.00309 2.16114 A33 2.08248 0.00039 0.00000 0.00389 0.00389 2.08638 A34 2.03647 -0.00016 0.00000 -0.00080 -0.00080 2.03567 A35 2.12283 0.00017 0.00000 0.00080 0.00080 2.12363 A36 2.09162 -0.00003 0.00000 -0.00005 -0.00005 2.09158 A37 2.06871 -0.00013 0.00000 -0.00075 -0.00075 2.06796 A38 2.09321 -0.00004 0.00000 0.00121 0.00121 2.09441 A39 2.10769 -0.00027 0.00000 -0.00363 -0.00363 2.10406 A40 2.08227 0.00031 0.00000 0.00241 0.00241 2.08469 A41 2.09709 -0.00014 0.00000 -0.00302 -0.00302 2.09407 A42 2.08753 0.00228 0.00000 0.01119 0.01119 2.09872 A43 2.09856 -0.00214 0.00000 -0.00817 -0.00817 2.09038 A44 2.08486 0.00029 0.00000 0.00260 0.00260 2.08746 A45 2.08853 -0.00024 0.00000 -0.00234 -0.00234 2.08618 A46 2.10980 -0.00004 0.00000 -0.00025 -0.00025 2.10954 A47 2.13188 -0.00011 0.00000 -0.00080 -0.00080 2.13108 A48 2.07114 0.00006 0.00000 0.00049 0.00049 2.07163 A49 2.08017 0.00005 0.00000 0.00030 0.00030 2.08047 A50 2.08412 -0.00281 0.00000 -0.01217 -0.01217 2.07194 A51 2.06012 0.00627 0.00000 0.03296 0.03296 2.09308 A52 2.13895 -0.00346 0.00000 -0.02078 -0.02079 2.11816 A53 2.12602 -0.00042 0.00000 -0.00344 -0.00343 2.12259 A54 2.07752 0.00029 0.00000 0.00510 0.00509 2.08262 A55 2.07964 0.00013 0.00000 -0.00166 -0.00166 2.07798 A56 2.09512 0.00004 0.00000 0.00049 0.00049 2.09561 A57 2.07655 0.00001 0.00000 -0.00006 -0.00006 2.07648 A58 2.11152 -0.00005 0.00000 -0.00042 -0.00043 2.11109 A59 1.68327 -0.00053 0.00000 -0.04264 -0.04264 1.64064 A60 1.81397 0.00136 0.00000 0.01546 0.01546 1.82942 A61 3.23604 -0.00006 0.00000 0.02882 0.02882 3.26486 A62 3.03017 0.00016 0.00000 0.02558 0.02558 3.05575 D1 3.12862 -0.00007 0.00000 -0.02670 -0.02670 3.10192 D2 -1.07981 -0.00031 0.00000 -0.02928 -0.02935 -1.10915 D3 1.05324 0.00021 0.00000 -0.02220 -0.02213 1.03111 D4 0.03730 -0.00028 0.00000 -0.02036 -0.02035 0.01695 D5 -3.10881 -0.00022 0.00000 -0.01736 -0.01737 -3.12617 D6 3.14038 0.00007 0.00000 0.00561 0.00560 -3.13721 D7 -0.00022 0.00003 0.00000 0.00523 0.00523 0.00501 D8 0.00344 -0.00000 0.00000 0.00254 0.00253 0.00597 D9 -3.13716 -0.00004 0.00000 0.00215 0.00216 -3.13500 D10 -3.13574 -0.00009 0.00000 -0.00654 -0.00655 3.14090 D11 0.00355 -0.00003 0.00000 -0.00269 -0.00268 0.00087 D12 0.00158 -0.00003 0.00000 -0.00372 -0.00373 -0.00214 D13 3.14088 0.00003 0.00000 0.00013 0.00013 3.14101 D14 -0.00212 0.00000 0.00000 -0.00150 -0.00149 -0.00361 D15 -3.13316 -0.00011 0.00000 -0.00113 -0.00110 -3.13427 D16 3.13849 0.00004 0.00000 -0.00113 -0.00113 3.13736 D17 0.00745 -0.00007 0.00000 -0.00075 -0.00074 0.00671 D18 3.12514 -0.00010 0.00000 -0.00647 -0.00641 3.11873 D19 -0.00407 0.00002 0.00000 0.00154 0.00154 -0.00254 D20 -0.02727 0.00002 0.00000 -0.00676 -0.00671 -0.03398 D21 3.12670 0.00015 0.00000 0.00125 0.00124 3.12794 D22 -0.32831 0.00028 0.00000 -0.03863 -0.03864 -0.36696 D23 -3.07582 -0.00017 0.00000 -0.06507 -0.06505 -3.14087 D24 1.75093 -0.00027 0.00000 -0.06544 -0.06548 1.68545 D25 2.80072 0.00014 0.00000 -0.04681 -0.04681 2.75391 D26 0.05321 -0.00031 0.00000 -0.07325 -0.07321 -0.02000 D27 -1.40322 -0.00041 0.00000 -0.07362 -0.07364 -1.47686 D28 0.00924 -0.00006 0.00000 -0.00276 -0.00277 0.00646 D29 -3.13243 -0.00009 0.00000 -0.00506 -0.00509 -3.13752 D30 -3.12068 0.00010 0.00000 0.00502 0.00510 -3.11558 D31 0.02084 0.00007 0.00000 0.00272 0.00278 0.02362 D32 -2.96037 -0.00050 0.00000 -0.02843 -0.02821 -2.98857 D33 0.26651 -0.00050 0.00000 -0.01208 -0.01206 0.25444 D34 -1.33019 -0.00044 0.00000 -0.02913 -0.02898 -1.35917 D35 -0.23038 -0.00002 0.00000 0.00179 0.00192 -0.22846 D36 2.99649 -0.00002 0.00000 0.01813 0.01807 3.01456 D37 1.39980 0.00004 0.00000 0.00109 0.00115 1.40095 D38 1.36220 0.00000 0.00000 -0.00535 -0.00543 1.35677 D39 -1.69411 0.00000 0.00000 0.01100 0.01072 -1.68339 D40 2.99238 0.00006 0.00000 -0.00605 -0.00620 2.98618 D41 -2.65830 0.00127 0.00000 0.14609 0.14618 -2.51212 D42 -0.38053 -0.00139 0.00000 0.10563 0.10552 -0.27501 D43 1.65991 -0.00020 0.00000 0.11763 0.11764 1.77755 D44 0.00021 -0.00001 0.00000 0.01048 0.01060 0.01082 D45 3.14044 0.00009 0.00000 0.01014 0.01026 -3.13248 D46 3.06047 -0.00013 0.00000 -0.00780 -0.00803 3.05244 D47 -0.08248 -0.00003 0.00000 -0.00814 -0.00837 -0.09085 D48 -1.54249 -0.00021 0.00000 0.01767 0.01778 -1.52471 D49 1.59775 -0.00011 0.00000 0.01733 0.01744 1.61518 D50 0.85748 -0.00075 0.00000 0.38916 0.38910 1.24658 D51 3.04488 -0.00021 0.00000 0.39089 0.39088 -2.84742 D52 -1.23363 0.00088 0.00000 0.42355 0.42361 -0.81002 D53 3.13153 0.00005 0.00000 -0.00116 -0.00116 3.13037 D54 -0.01728 0.00004 0.00000 -0.00019 -0.00019 -0.01747 D55 -0.00873 -0.00004 0.00000 -0.00083 -0.00084 -0.00957 D56 3.12564 -0.00006 0.00000 0.00014 0.00014 3.12578 D57 -3.13489 -0.00002 0.00000 0.00311 0.00311 -3.13178 D58 0.00520 -0.00003 0.00000 0.00152 0.00152 0.00672 D59 0.00544 0.00007 0.00000 0.00279 0.00279 0.00823 D60 -3.13766 0.00006 0.00000 0.00120 0.00120 -3.13646 D61 0.00591 0.00001 0.00000 -0.00063 -0.00063 0.00528 D62 3.14124 -0.00001 0.00000 -0.00213 -0.00212 3.13912 D63 -3.12855 0.00002 0.00000 -0.00159 -0.00159 -3.13015 D64 0.00678 0.00000 0.00000 -0.00309 -0.00309 0.00369 D65 0.00054 -0.00000 0.00000 0.00026 0.00027 0.00081 D66 3.13934 -0.00003 0.00000 0.00009 0.00009 3.13943 D67 -3.13488 0.00002 0.00000 0.00176 0.00176 -3.13312 D68 0.00391 -0.00001 0.00000 0.00159 0.00159 0.00550 D69 -0.00378 0.00003 0.00000 0.00163 0.00163 -0.00215 D70 3.13874 -0.00002 0.00000 0.00079 0.00079 3.13953 D71 3.14064 0.00005 0.00000 0.00177 0.00177 -3.14078 D72 -0.00004 0.00000 0.00000 0.00093 0.00093 0.00090 D73 -3.13450 -0.00012 0.00000 -0.01106 -0.01106 3.13762 D74 0.00555 0.00013 0.00000 -0.00780 -0.00780 -0.00224 D75 0.00429 -0.00014 0.00000 -0.01123 -0.01123 -0.00694 D76 -3.13884 0.00011 0.00000 -0.00796 -0.00796 3.13638 D77 0.00063 -0.00007 0.00000 -0.00321 -0.00321 -0.00259 D78 -3.13946 -0.00006 0.00000 -0.00162 -0.00162 -3.14107 D79 3.14129 -0.00002 0.00000 -0.00237 -0.00237 3.13892 D80 0.00121 -0.00001 0.00000 -0.00077 -0.00077 0.00043 D81 -0.00813 0.00006 0.00000 0.00392 0.00393 -0.00420 D82 3.13580 0.00000 0.00000 -0.00000 -0.00001 3.13580 D83 3.13354 0.00009 0.00000 0.00623 0.00625 3.13978 D84 -0.00571 0.00003 0.00000 0.00230 0.00231 -0.00340 Item Value Threshold Converged? Maximum Force 0.013226 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.314588 0.001800 NO RMS Displacement 0.080349 0.001200 NO Predicted change in Energy=-2.473042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.982021 -1.040285 -0.251260 2 8 0 -6.301719 -0.039581 0.473442 3 6 0 -4.955996 0.078747 0.301354 4 6 0 -4.194595 -0.712660 -0.562570 5 6 0 -2.822247 -0.508356 -0.656189 6 6 0 -2.172246 0.478833 0.092747 7 6 0 -0.727925 0.701502 0.038955 8 6 0 0.176512 -0.266157 -0.398961 9 6 0 1.600655 -0.173331 -0.308657 10 6 0 2.287457 0.934249 0.261822 11 6 0 3.658495 0.971532 0.337584 12 6 0 4.418473 -0.098496 -0.160974 13 6 0 3.777182 -1.205351 -0.737431 14 6 0 2.405501 -1.234446 -0.807369 15 1 0 1.916867 -2.092844 -1.253526 16 1 0 4.369303 -2.023974 -1.120562 17 7 0 5.835766 -0.064268 -0.087758 18 8 0 6.481363 -1.030566 -0.534759 19 8 0 6.408347 0.919570 0.418445 20 1 0 4.161649 1.823149 0.772617 21 1 0 1.726525 1.776710 0.643759 22 1 0 -0.217075 -1.125422 -0.933984 23 1 0 -0.369829 1.497225 0.672044 24 6 0 -2.960508 1.265637 0.947755 25 6 0 -4.325826 1.073200 1.056774 26 1 0 -4.922980 1.682971 1.723858 27 1 0 -2.489282 2.042125 1.539553 28 1 0 -2.255178 -1.131330 -1.339238 29 1 0 -4.655863 -1.484223 -1.162712 30 1 0 -8.020021 -0.981206 0.066634 31 1 0 -6.922825 -0.863971 -1.328403 32 1 0 -6.590312 -2.034744 -0.022407 33 8 0 -0.803933 2.358160 -1.445788 34 1 0 0.012108 2.090483 -1.887259 35 1 0 -0.133220 -1.250599 1.790114 36 8 0 -0.130442 -1.709894 2.643684 37 1 0 -1.002431 -2.115312 2.708284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410465 0.000000 3 C 2.379578 1.361832 0.000000 4 C 2.823826 2.442606 1.397291 0.000000 5 C 4.213150 3.688162 2.411320 1.390627 0.000000 6 C 5.055689 4.179261 2.820079 2.437004 1.399267 7 C 6.498596 5.639606 4.281735 3.792029 2.516578 8 C 7.201783 6.540634 5.191535 4.396898 3.019501 9 C 8.626542 7.942108 6.589790 5.825828 4.449167 10 C 9.491325 8.646795 7.293905 6.738614 5.388221 11 C 10.845032 10.012326 8.660707 8.081943 6.721434 12 C 11.439685 10.739109 9.387536 8.644271 7.269199 13 C 10.771446 10.218095 8.887991 7.988902 6.636631 14 C 9.405983 8.881658 7.559457 6.625214 5.280096 15 H 9.016796 8.645430 7.373581 6.303356 5.032555 16 H 11.426980 10.970386 9.664599 8.681662 7.364179 17 N 12.855933 12.150477 10.799722 10.062505 8.688010 18 O 13.466372 12.861015 11.521408 10.680727 9.319046 19 O 13.549593 12.746323 11.396007 10.772601 9.402004 20 H 11.551145 10.632090 9.294971 8.834018 7.500148 21 H 9.196482 8.232898 6.903361 6.535430 5.253829 22 H 6.799842 6.338989 5.043159 4.016091 2.691628 23 H 7.142305 6.130948 4.814812 4.586578 3.435246 24 C 4.788265 3.618322 2.410086 2.778077 2.395580 25 C 3.637738 2.341518 1.398824 2.414289 2.774223 26 H 3.944219 2.536069 2.144327 3.390773 3.857411 27 H 5.735239 4.472669 3.387133 3.862105 3.381879 28 H 4.851292 4.566423 3.383822 2.130689 1.084537 29 H 2.537486 2.733648 2.162509 1.080855 2.137996 30 H 1.087194 2.001178 3.250669 3.886116 5.269053 31 H 1.093082 2.076545 2.722727 2.837716 4.170500 32 H 1.093051 2.076013 2.691219 2.789112 4.114590 33 O 7.151580 6.297480 5.048550 4.659034 3.593602 34 H 7.835562 7.069263 5.789574 5.225778 4.037705 35 H 7.149652 6.422661 5.219458 4.724328 3.710282 36 O 7.468146 6.751633 5.654353 5.271800 4.424779 37 H 6.757964 6.114379 5.122293 4.780777 4.148942 6 7 8 9 10 6 C 0.000000 7 C 1.462374 0.000000 8 C 2.512659 1.395042 0.000000 9 C 3.849835 2.511663 1.430019 0.000000 10 C 4.486083 3.032552 2.516684 1.422630 0.000000 11 C 5.856641 4.404859 3.768100 2.441935 1.373637 12 C 6.620821 5.212043 4.251939 2.822678 2.405525 13 C 6.238699 4.953267 3.736505 2.446667 2.792074 14 C 4.970041 3.779222 2.464300 1.422131 2.420815 15 H 5.014660 4.058793 2.663813 2.162706 3.405423 16 H 7.108307 5.895289 4.603273 3.427752 3.872487 17 N 8.028437 6.609426 5.671399 4.242270 3.702667 18 O 8.806646 7.436602 6.352473 4.960573 4.699350 19 O 8.598076 7.149682 6.396082 4.983674 4.123892 20 H 6.510579 5.069940 4.649636 3.422539 2.136271 21 H 4.145903 2.747032 2.768232 2.173844 1.081786 22 H 2.729561 2.131953 1.086046 2.145147 3.456135 23 H 2.149748 1.078059 2.134258 2.763212 2.747070 24 C 1.404085 2.475599 3.741782 4.945038 5.302966 25 C 2.433213 3.757527 4.917732 6.208174 6.662339 26 H 3.417163 4.626085 5.857498 7.080592 7.395169 27 H 2.153519 2.674218 4.023986 5.005168 5.067269 28 H 2.156405 2.755211 2.746955 4.104547 5.240757 29 H 3.405601 4.652965 5.041711 6.449176 7.489192 30 H 6.027343 7.483778 8.240827 9.661828 10.485760 31 H 5.137197 6.534306 7.184834 8.612002 9.517967 32 H 5.084352 6.469805 7.004256 8.404686 9.365388 33 O 2.787695 2.225928 2.990679 3.671996 3.807905 34 H 3.359947 2.487412 2.792098 3.184387 3.336560 35 H 3.166957 2.689039 2.420146 2.927741 3.601238 36 O 3.932781 3.599504 3.381757 3.751538 4.302441 37 H 3.865112 3.890387 3.803190 4.432751 5.109635 11 12 13 14 15 11 C 0.000000 12 C 1.403954 0.000000 13 C 2.430753 1.403098 0.000000 14 C 2.783389 2.400056 1.373771 0.000000 15 H 3.867208 3.380699 2.124799 1.083820 0.000000 16 H 3.406537 2.151904 1.080528 2.139617 2.457003 17 N 2.448327 1.419595 2.441703 3.695115 4.564198 18 O 3.569028 2.294337 2.717392 4.090053 4.741275 19 O 2.751531 2.309065 3.574124 4.707991 5.660699 20 H 1.080587 2.151806 3.405858 3.863845 4.947656 21 H 2.115317 3.377955 3.873702 3.410842 4.313858 22 H 4.586300 4.810450 3.999889 2.627893 2.364682 23 H 4.076226 5.115475 5.146672 4.165711 4.671765 24 C 6.653571 7.585479 7.371709 6.174538 6.317738 25 C 8.017292 8.906097 8.606376 7.356020 7.371061 26 H 8.721790 9.694791 9.491742 8.284025 8.360927 27 H 6.355003 7.429073 7.416153 6.340573 6.656831 28 H 6.496560 6.855120 6.062757 4.692062 4.282267 29 H 8.798305 9.234029 8.448366 7.074710 6.601473 30 H 11.843747 12.471853 11.826697 10.465158 10.085648 31 H 10.867793 11.426893 10.721751 9.350209 8.925015 32 H 10.686690 11.178623 10.425166 9.065390 8.595994 33 O 5.001642 5.912650 5.846964 4.859513 5.220263 34 H 4.415667 5.214187 5.134238 4.236702 4.640037 35 H 4.628694 5.084486 4.656369 3.632118 3.765100 36 O 5.183068 5.581697 5.191920 4.308924 4.418865 37 H 6.072319 6.456500 5.962020 4.974911 4.921254 16 17 18 19 20 16 H 0.000000 17 N 2.656623 0.000000 18 O 2.406413 1.245125 0.000000 19 O 3.897524 1.245804 2.171856 0.000000 20 H 4.292738 2.665568 3.903075 2.447354 0.000000 21 H 4.954019 4.561818 5.646078 4.764967 2.438974 22 H 4.677293 6.203147 6.710995 7.064507 5.547953 23 H 6.170223 6.443987 7.401685 6.807471 4.544297 24 C 8.296120 8.956303 9.829513 9.390174 7.146091 25 C 9.483594 10.288914 11.124484 10.754233 8.525281 26 H 10.400898 11.049227 11.938328 11.431791 9.135371 27 H 8.405329 8.740220 9.706527 9.037964 6.698584 28 H 6.687928 8.256404 8.774081 9.074817 7.373232 29 H 9.041390 10.641714 11.164136 11.432192 9.614194 30 H 12.489682 13.886953 14.513933 14.557284 12.520220 31 H 11.353456 12.843690 13.428697 13.562914 11.597434 32 H 11.014501 12.581513 13.120197 13.337446 11.450768 33 O 6.787580 7.197083 8.086345 7.586954 5.464848 34 H 6.041666 6.464994 7.308999 6.899215 4.936101 35 H 5.416905 6.368875 7.014710 7.027318 5.378580 36 O 5.875024 6.764947 7.367494 7.390638 5.865606 37 H 6.597267 7.667175 8.228073 8.329076 6.776873 21 22 23 24 25 21 H 0.000000 22 H 3.832652 0.000000 23 H 2.115091 3.079113 0.000000 24 C 4.724604 4.096892 2.615581 0.000000 25 C 6.107083 5.067434 3.997215 1.383117 0.000000 26 H 6.737307 6.090709 4.676751 2.151232 1.083242 27 H 4.318091 4.616780 2.354053 1.084073 2.131851 28 H 5.314408 2.078011 3.809081 3.387223 3.858550 29 H 7.391339 4.459136 5.534026 3.858760 3.402272 30 H 10.145656 7.868164 8.064402 5.605654 4.341433 31 H 9.256018 6.722426 7.246985 5.041437 4.023196 32 H 9.172826 6.501999 7.186896 5.000921 3.993976 33 O 3.332793 3.569550 2.326986 3.401980 4.507513 34 H 3.073065 3.362038 2.654780 4.189763 5.340400 35 H 3.733279 2.728261 2.976005 3.877444 4.849307 36 O 4.427689 3.626130 3.772305 4.442885 5.278744 37 H 5.182403 3.855228 4.194865 4.285364 4.892755 26 27 28 29 30 26 H 0.000000 27 H 2.466951 0.000000 28 H 4.941661 4.291045 0.000000 29 H 4.293571 4.942817 2.432896 0.000000 30 H 4.408616 6.472952 5.935691 3.616888 0.000000 31 H 4.450010 6.027178 4.675311 2.356116 1.778683 32 H 4.432927 5.989911 4.619912 2.312026 1.778184 33 O 5.241096 3.442752 3.780742 5.448065 8.093870 34 H 6.128729 4.242915 3.977561 5.923972 8.818621 35 H 5.617119 4.056580 3.782827 5.406299 8.077413 36 O 5.943570 4.567371 4.551143 5.917686 8.331724 37 H 5.546779 4.567378 4.349716 5.360079 7.583606 31 32 33 34 35 31 H 0.000000 32 H 1.785190 0.000000 33 O 6.916412 7.403095 0.000000 34 H 7.558731 8.005443 0.965645 0.000000 35 H 7.481536 6.752345 4.893267 4.970615 0.000000 36 O 7.913882 6.995962 5.807446 5.915456 0.969299 37 H 7.274048 6.219934 6.108001 6.311657 1.531762 36 37 36 O 0.000000 37 H 0.963795 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.941175 -0.939544 -0.698157 2 8 0 -6.283646 -0.103058 0.227780 3 6 0 -4.933746 0.041401 0.120603 4 6 0 -4.146533 -0.568247 -0.859727 5 6 0 -2.772416 -0.354973 -0.872374 6 6 0 -2.145847 0.463627 0.073804 7 6 0 -0.700960 0.686816 0.105844 8 6 0 0.217316 -0.179757 -0.487420 9 6 0 1.638123 -0.112063 -0.340179 10 6 0 2.306389 0.859438 0.455737 11 6 0 3.674625 0.875727 0.576321 12 6 0 4.450415 -0.078766 -0.100569 13 6 0 3.827811 -1.048562 -0.900908 14 6 0 2.458751 -1.057963 -1.014196 15 1 0 1.984580 -1.810280 -1.633750 16 1 0 4.432073 -1.778503 -1.420133 17 7 0 5.864965 -0.065155 0.018236 18 8 0 6.524765 -0.927590 -0.591031 19 8 0 6.421112 0.798061 0.723634 20 1 0 4.163641 1.623519 1.184055 21 1 0 1.733296 1.612863 0.979355 22 1 0 -0.159298 -0.915873 -1.191543 23 1 0 -0.362526 1.341538 0.892617 24 6 0 -2.959646 1.070616 1.043727 25 6 0 -4.327199 0.865931 1.073996 26 1 0 -4.944277 1.335419 1.830441 27 1 0 -2.506912 1.714126 1.789476 28 1 0 -2.184928 -0.834158 -1.647913 29 1 0 -4.589082 -1.205330 -1.612404 30 1 0 -7.987964 -0.939846 -0.404517 31 1 0 -6.851417 -0.555683 -1.717678 32 1 0 -6.554492 -1.961111 -0.657720 33 8 0 -0.737190 2.602729 -1.026729 34 1 0 0.091631 2.423591 -1.488719 35 1 0 -0.153381 -1.573087 1.456370 36 8 0 -0.174298 -2.190841 2.203019 37 1 0 -1.047086 -2.597610 2.162019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8860776 0.0962812 0.0941652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.3753616776 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.89D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000413 -0.000072 -0.000409 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= 27090075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 2064 1947. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1398 926. Error on total polarization charges = 0.02501 SCF Done: E(RB3LYP) = -1012.42192705 A.U. after 15 cycles NFock= 15 Conv=0.26D-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 -0.005807628 -0.006257966 -0.004000274 2 8 0.005389349 0.006153062 0.004446627 3 6 0.001064334 0.001381744 0.000738686 4 6 0.000344697 -0.000297956 -0.000307072 5 6 -0.000452389 -0.000040350 -0.000120459 6 6 -0.000573719 -0.000748724 0.000101977 7 6 0.007499288 -0.007263954 -0.005110154 8 6 -0.005418532 0.007933798 0.003162635 9 6 -0.002611116 -0.000415778 -0.000151858 10 6 0.000064468 0.000494019 0.000259844 11 6 0.000195336 0.000262678 -0.000095130 12 6 -0.001069892 0.001127390 0.000562290 13 6 -0.000933775 -0.000547756 -0.000286230 14 6 0.000339320 -0.000351019 -0.000034488 15 1 0.000021011 0.000021542 -0.000014112 16 1 -0.000168777 0.000120395 -0.000007581 17 7 0.003614787 -0.000974511 -0.000130025 18 8 0.000581879 -0.001422014 -0.000780096 19 8 -0.003075617 0.001251208 0.000456419 20 1 0.000224433 0.000005891 0.000094528 21 1 -0.000009715 -0.000147691 -0.000085773 22 1 0.002189258 -0.000004696 0.001316760 23 1 0.000014527 -0.000131707 0.001107173 24 6 -0.000469835 0.000278723 -0.000019448 25 6 0.000199525 -0.000215234 -0.000134466 26 1 -0.000014743 -0.000014772 -0.000016704 27 1 0.000285438 0.000009553 -0.000092166 28 1 -0.001361051 0.000670468 0.000670198 29 1 0.000083587 0.000127039 -0.000037746 30 1 -0.000673989 -0.000583070 -0.000533331 31 1 0.000062171 -0.000147068 -0.000353863 32 1 -0.000182205 -0.000350536 -0.000067188 33 8 0.000757104 -0.000559460 -0.000109030 34 1 -0.000346744 0.000529559 0.000241629 35 1 0.000141622 0.000671873 -0.001911296 36 8 0.000759657 -0.000478329 0.001403552 37 1 -0.000662063 -0.000086350 -0.000163826 ------------------------------------------------------------------- Cartesian Forces: Max 0.007933798 RMS 0.002077781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010941726 RMS 0.001357908 Search for a saddle point. Step number 40 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06496 -0.00182 0.00026 0.00155 0.00262 Eigenvalues --- 0.00512 0.00712 0.00906 0.01187 0.01385 Eigenvalues --- 0.01422 0.01527 0.01632 0.01677 0.01723 Eigenvalues --- 0.01734 0.01896 0.02053 0.02102 0.02191 Eigenvalues --- 0.02250 0.02336 0.02477 0.02597 0.02667 Eigenvalues --- 0.02687 0.02705 0.02728 0.02873 0.03829 Eigenvalues --- 0.04555 0.05770 0.06131 0.06277 0.07194 Eigenvalues --- 0.07377 0.07776 0.08211 0.08411 0.08495 Eigenvalues --- 0.10403 0.10651 0.10823 0.10976 0.11139 Eigenvalues --- 0.11348 0.11745 0.11892 0.12342 0.12642 Eigenvalues --- 0.13290 0.13911 0.14699 0.15415 0.15532 Eigenvalues --- 0.16253 0.16744 0.17063 0.17141 0.17977 Eigenvalues --- 0.18850 0.19070 0.19314 0.19831 0.21033 Eigenvalues --- 0.23200 0.23625 0.24203 0.27157 0.27637 Eigenvalues --- 0.28040 0.28842 0.29542 0.32153 0.32528 Eigenvalues --- 0.33045 0.33214 0.33483 0.33852 0.33861 Eigenvalues --- 0.34637 0.34754 0.34876 0.34955 0.35150 Eigenvalues --- 0.35550 0.35671 0.36045 0.36604 0.37934 Eigenvalues --- 0.38692 0.39103 0.40514 0.41371 0.41618 Eigenvalues --- 0.42928 0.43175 0.43460 0.43695 0.44687 Eigenvalues --- 0.45980 0.46936 0.48112 0.48753 0.53853 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 -0.85123 0.19603 0.18793 -0.12511 0.12027 D37 D23 D36 D24 D26 1 -0.12009 0.11646 -0.11596 -0.11416 0.10550 RFO step: Lambda0=4.862791384D-06 Lambda=-2.18284498D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04563088 RMS(Int)= 0.02983263 Iteration 2 RMS(Cart)= 0.02518592 RMS(Int)= 0.00486441 Iteration 3 RMS(Cart)= 0.00488309 RMS(Int)= 0.00012072 Iteration 4 RMS(Cart)= 0.00009444 RMS(Int)= 0.00006898 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66539 0.01094 0.00000 0.06220 0.06220 2.72759 R2 2.05450 0.00046 0.00000 0.00009 0.00009 2.05459 R3 2.06563 0.00032 0.00000 -0.00135 -0.00135 2.06428 R4 2.06557 0.00025 0.00000 -0.00157 -0.00157 2.06400 R5 2.57349 0.00124 0.00000 0.00319 0.00319 2.57668 R6 2.64050 -0.00005 0.00000 0.00045 0.00045 2.64095 R7 2.64339 -0.00026 0.00000 -0.00043 -0.00043 2.64297 R8 2.62790 -0.00040 0.00000 -0.00151 -0.00151 2.62640 R9 2.04252 -0.00010 0.00000 -0.00021 -0.00021 2.04231 R10 2.64423 0.00029 0.00000 -0.00058 -0.00058 2.64365 R11 2.04948 -0.00152 0.00000 -0.00511 -0.00511 2.04437 R12 2.76349 0.00211 0.00000 0.01177 0.01177 2.77526 R13 2.65334 0.00025 0.00000 0.00121 0.00121 2.65455 R14 2.63625 -0.01011 0.00000 -0.04242 -0.04242 2.59382 R15 2.03724 0.00056 0.00000 0.00347 0.00347 2.04070 R16 4.20639 -0.00012 0.00000 -0.01345 -0.01345 4.19295 R17 2.70234 -0.00287 0.00000 -0.00771 -0.00771 2.69464 R18 2.05233 -0.00144 0.00000 -0.00424 -0.00424 2.04809 R19 4.57341 -0.00068 0.00000 -0.00953 -0.00953 4.56389 R20 2.68838 0.00014 0.00000 0.00037 0.00037 2.68875 R21 2.68744 0.00029 0.00000 0.00103 0.00103 2.68847 R22 2.59580 -0.00022 0.00000 -0.00014 -0.00014 2.59565 R23 2.04428 -0.00014 0.00000 -0.00014 -0.00014 2.04414 R24 2.65309 -0.00002 0.00000 -0.00038 -0.00038 2.65270 R25 2.04201 0.00015 0.00000 -0.00003 -0.00003 2.04198 R26 2.65147 0.00069 0.00000 0.00069 0.00069 2.65216 R27 2.68265 0.00107 0.00000 0.01008 0.01008 2.69272 R28 2.59605 -0.00043 0.00000 -0.00093 -0.00093 2.59512 R29 2.04190 -0.00018 0.00000 -0.00021 -0.00021 2.04169 R30 2.04812 -0.00002 0.00000 -0.00006 -0.00006 2.04806 R31 2.35295 0.00168 0.00000 0.00078 0.00078 2.35373 R32 2.35423 -0.00024 0.00000 -0.00220 -0.00220 2.35203 R33 2.61371 -0.00004 0.00000 0.00025 0.00025 2.61396 R34 2.04860 0.00008 0.00000 0.00013 0.00013 2.04873 R35 2.04703 -0.00001 0.00000 0.00004 0.00004 2.04707 R36 1.82480 -0.00055 0.00000 -0.00093 -0.00093 1.82387 R37 1.83171 0.00136 0.00000 0.00787 0.00787 1.83958 R38 1.82131 0.00062 0.00000 0.00353 0.00353 1.82484 A1 1.84597 0.00137 0.00000 0.00048 0.00047 1.84644 A2 1.94524 -0.00011 0.00000 -0.00864 -0.00867 1.93657 A3 1.94450 0.00018 0.00000 -0.00971 -0.00974 1.93476 A4 1.90824 -0.00051 0.00000 0.00493 0.00493 1.91316 A5 1.90749 -0.00055 0.00000 0.00710 0.00710 1.91459 A6 1.91098 -0.00036 0.00000 0.00618 0.00613 1.91712 A7 2.06387 0.00264 0.00000 0.00655 0.00655 2.07042 A8 2.17412 -0.00018 0.00000 -0.00108 -0.00108 2.17304 A9 2.02495 0.00041 0.00000 0.00321 0.00321 2.02816 A10 2.08412 -0.00023 0.00000 -0.00214 -0.00214 2.08198 A11 2.08997 0.00010 0.00000 0.00121 0.00121 2.09118 A12 2.11188 0.00001 0.00000 -0.00039 -0.00039 2.11149 A13 2.08133 -0.00011 0.00000 -0.00082 -0.00082 2.08052 A14 2.12473 0.00050 0.00000 0.00231 0.00230 2.12704 A15 2.06463 -0.00091 0.00000 -0.00469 -0.00469 2.05994 A16 2.09377 0.00041 0.00000 0.00241 0.00241 2.09618 A17 2.14901 0.00274 0.00000 0.01170 0.01170 2.16072 A18 2.04933 -0.00086 0.00000 -0.00393 -0.00394 2.04540 A19 2.08466 -0.00188 0.00000 -0.00772 -0.00772 2.07695 A20 2.14868 0.00251 0.00000 0.01995 0.01979 2.16847 A21 2.00298 -0.00142 0.00000 -0.01977 -0.01975 1.98323 A22 1.67512 -0.00036 0.00000 0.01331 0.01308 1.68820 A23 2.07256 -0.00111 0.00000 -0.00737 -0.00739 2.06517 A24 1.90604 -0.00054 0.00000 0.00343 0.00311 1.90915 A25 1.42398 0.00038 0.00000 -0.00476 -0.00462 1.41936 A26 2.19052 -0.00043 0.00000 0.00702 0.00687 2.19739 A27 2.05837 0.00165 0.00000 0.02209 0.02196 2.08033 A28 1.48594 0.00018 0.00000 -0.01168 -0.01150 1.47444 A29 2.03016 -0.00120 0.00000 -0.02641 -0.02658 2.00359 A30 1.66769 -0.00010 0.00000 -0.00577 -0.00581 1.66188 A31 1.64826 -0.00021 0.00000 -0.00742 -0.00738 1.64089 A32 2.16114 -0.00010 0.00000 0.00197 0.00196 2.16310 A33 2.08638 -0.00024 0.00000 -0.00306 -0.00306 2.08331 A34 2.03567 0.00034 0.00000 0.00110 0.00110 2.03677 A35 2.12363 -0.00025 0.00000 -0.00104 -0.00104 2.12259 A36 2.09158 0.00002 0.00000 -0.00333 -0.00333 2.08825 A37 2.06796 0.00022 0.00000 0.00436 0.00436 2.07232 A38 2.09441 0.00002 0.00000 -0.00026 -0.00026 2.09416 A39 2.10406 0.00017 0.00000 0.00217 0.00217 2.10622 A40 2.08469 -0.00019 0.00000 -0.00189 -0.00189 2.08279 A41 2.09407 0.00021 0.00000 0.00156 0.00156 2.09564 A42 2.09872 -0.00194 0.00000 -0.00783 -0.00783 2.09090 A43 2.09038 0.00173 0.00000 0.00625 0.00625 2.09664 A44 2.08746 -0.00024 0.00000 -0.00115 -0.00115 2.08631 A45 2.08618 0.00020 0.00000 0.00107 0.00107 2.08725 A46 2.10954 0.00003 0.00000 0.00008 0.00008 2.10962 A47 2.13108 -0.00009 0.00000 -0.00019 -0.00019 2.13089 A48 2.07163 0.00006 0.00000 0.00010 0.00010 2.07173 A49 2.08047 0.00003 0.00000 0.00009 0.00009 2.08056 A50 2.07194 0.00209 0.00000 0.00941 0.00941 2.08136 A51 2.09308 -0.00498 0.00000 -0.02359 -0.02359 2.06949 A52 2.11816 0.00289 0.00000 0.01417 0.01417 2.13234 A53 2.12259 0.00041 0.00000 0.00239 0.00239 2.12498 A54 2.08262 -0.00050 0.00000 -0.00245 -0.00245 2.08017 A55 2.07798 0.00009 0.00000 0.00007 0.00007 2.07804 A56 2.09561 0.00008 0.00000 0.00013 0.00013 2.09573 A57 2.07648 -0.00006 0.00000 0.00023 0.00023 2.07671 A58 2.11109 -0.00001 0.00000 -0.00035 -0.00035 2.11074 A59 1.64064 0.00052 0.00000 0.00410 0.00410 1.64474 A60 1.82942 -0.00048 0.00000 -0.00642 -0.00642 1.82301 A61 3.26486 -0.00027 0.00000 0.02025 0.02025 3.28510 A62 3.05575 0.00009 0.00000 0.00805 0.00805 3.06380 D1 3.10192 0.00028 0.00000 0.06245 0.06245 -3.11882 D2 -1.10915 0.00044 0.00000 0.06402 0.06399 -1.04516 D3 1.03111 0.00002 0.00000 0.05884 0.05887 1.08998 D4 0.01695 0.00015 0.00000 -0.03687 -0.03687 -0.01992 D5 -3.12617 0.00009 0.00000 -0.03472 -0.03472 3.12229 D6 -3.13721 -0.00001 0.00000 0.00432 0.00432 -3.13289 D7 0.00501 0.00004 0.00000 0.00601 0.00601 0.01102 D8 0.00597 0.00005 0.00000 0.00211 0.00211 0.00807 D9 -3.13500 0.00010 0.00000 0.00379 0.00380 -3.13120 D10 3.14090 0.00003 0.00000 -0.00313 -0.00313 3.13777 D11 0.00087 0.00000 0.00000 -0.00552 -0.00552 -0.00465 D12 -0.00214 -0.00003 0.00000 -0.00110 -0.00110 -0.00325 D13 3.14101 -0.00005 0.00000 -0.00349 -0.00349 3.13752 D14 -0.00361 0.00001 0.00000 0.00098 0.00099 -0.00263 D15 -3.13427 0.00006 0.00000 -0.00195 -0.00194 -3.13620 D16 3.13736 -0.00004 0.00000 -0.00067 -0.00067 3.13669 D17 0.00671 0.00002 0.00000 -0.00360 -0.00359 0.00312 D18 3.11873 0.00001 0.00000 -0.00190 -0.00189 3.11684 D19 -0.00254 -0.00009 0.00000 -0.00490 -0.00490 -0.00743 D20 -0.03398 -0.00005 0.00000 0.00103 0.00105 -0.03293 D21 3.12794 -0.00015 0.00000 -0.00197 -0.00196 3.12598 D22 -0.36696 -0.00028 0.00000 -0.03841 -0.03848 -0.40544 D23 -3.14087 0.00008 0.00000 -0.01461 -0.01470 3.12762 D24 1.68545 -0.00010 0.00000 -0.01434 -0.01418 1.67127 D25 2.75391 -0.00016 0.00000 -0.03530 -0.03537 2.71854 D26 -0.02000 0.00020 0.00000 -0.01150 -0.01159 -0.03159 D27 -1.47686 0.00002 0.00000 -0.01123 -0.01107 -1.48793 D28 0.00646 0.00012 0.00000 0.00594 0.00594 0.01240 D29 -3.13752 0.00009 0.00000 0.00787 0.00786 -3.12967 D30 -3.11558 -0.00004 0.00000 0.00282 0.00284 -3.11274 D31 0.02362 -0.00007 0.00000 0.00475 0.00476 0.02838 D32 -2.98857 0.00022 0.00000 0.01771 0.01790 -2.97068 D33 0.25444 -0.00001 0.00000 -0.01392 -0.01408 0.24037 D34 -1.35917 0.00024 0.00000 0.00203 0.00215 -1.35702 D35 -0.22846 -0.00017 0.00000 -0.00911 -0.00898 -0.23744 D36 3.01456 -0.00040 0.00000 -0.04074 -0.04095 2.97361 D37 1.40095 -0.00016 0.00000 -0.02479 -0.02473 1.37622 D38 1.35677 -0.00042 0.00000 -0.01552 -0.01542 1.34135 D39 -1.68339 -0.00064 0.00000 -0.04716 -0.04739 -1.73079 D40 2.98618 -0.00040 0.00000 -0.03121 -0.03117 2.95501 D41 -2.51212 -0.00143 0.00000 -0.01485 -0.01485 -2.52697 D42 -0.27501 0.00100 0.00000 0.01617 0.01617 -0.25884 D43 1.77755 -0.00006 0.00000 0.00691 0.00691 1.78447 D44 0.01082 -0.00013 0.00000 -0.01152 -0.01134 -0.00053 D45 -3.13248 -0.00009 0.00000 -0.00908 -0.00890 -3.14138 D46 3.05244 0.00024 0.00000 0.02213 0.02184 3.07428 D47 -0.09085 0.00028 0.00000 0.02458 0.02428 -0.06657 D48 -1.52471 -0.00025 0.00000 0.00644 0.00656 -1.51815 D49 1.61518 -0.00021 0.00000 0.00888 0.00900 1.62418 D50 1.24658 0.00064 0.00000 0.43283 0.43280 1.67938 D51 -2.84742 0.00022 0.00000 0.43958 0.43962 -2.40780 D52 -0.81002 -0.00103 0.00000 0.41120 0.41120 -0.39881 D53 3.13037 0.00006 0.00000 0.00530 0.00530 3.13567 D54 -0.01747 0.00003 0.00000 0.00301 0.00302 -0.01445 D55 -0.00957 0.00002 0.00000 0.00292 0.00292 -0.00665 D56 3.12578 -0.00001 0.00000 0.00064 0.00064 3.12642 D57 -3.13178 -0.00006 0.00000 -0.00572 -0.00572 -3.13750 D58 0.00672 -0.00001 0.00000 -0.00178 -0.00178 0.00494 D59 0.00823 -0.00002 0.00000 -0.00345 -0.00345 0.00478 D60 -3.13646 0.00003 0.00000 0.00049 0.00049 -3.13597 D61 0.00528 -0.00002 0.00000 -0.00088 -0.00087 0.00441 D62 3.13912 0.00001 0.00000 0.00140 0.00140 3.14053 D63 -3.13015 0.00001 0.00000 0.00140 0.00141 -3.12874 D64 0.00369 0.00004 0.00000 0.00368 0.00369 0.00738 D65 0.00081 0.00002 0.00000 -0.00083 -0.00083 -0.00002 D66 3.13943 -0.00001 0.00000 -0.00344 -0.00343 3.13600 D67 -3.13312 -0.00002 0.00000 -0.00310 -0.00309 -3.13621 D68 0.00550 -0.00004 0.00000 -0.00571 -0.00570 -0.00020 D69 -0.00215 -0.00002 0.00000 0.00032 0.00032 -0.00182 D70 3.13953 -0.00004 0.00000 -0.00195 -0.00196 3.13757 D71 -3.14078 0.00001 0.00000 0.00295 0.00296 -3.13782 D72 0.00090 -0.00001 0.00000 0.00067 0.00068 0.00158 D73 3.13762 0.00012 0.00000 0.00572 0.00572 -3.13985 D74 -0.00224 -0.00003 0.00000 0.00516 0.00515 0.00291 D75 -0.00694 0.00009 0.00000 0.00311 0.00311 -0.00383 D76 3.13638 -0.00005 0.00000 0.00254 0.00254 3.13893 D77 -0.00259 0.00002 0.00000 0.00190 0.00190 -0.00069 D78 -3.14107 -0.00002 0.00000 -0.00206 -0.00206 3.14005 D79 3.13892 0.00004 0.00000 0.00421 0.00421 -3.14006 D80 0.00043 -0.00000 0.00000 0.00025 0.00025 0.00068 D81 -0.00420 -0.00006 0.00000 -0.00304 -0.00305 -0.00725 D82 3.13580 -0.00003 0.00000 -0.00060 -0.00061 3.13519 D83 3.13978 -0.00003 0.00000 -0.00497 -0.00496 3.13482 D84 -0.00340 -0.00001 0.00000 -0.00252 -0.00252 -0.00593 Item Value Threshold Converged? Maximum Force 0.010942 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.445422 0.001800 NO RMS Displacement 0.063952 0.001200 NO Predicted change in Energy=-1.626917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.038682 -1.009161 -0.249237 2 8 0 -6.306352 -0.032145 0.520488 3 6 0 -4.961949 0.080819 0.322991 4 6 0 -4.223539 -0.705117 -0.565913 5 6 0 -2.851949 -0.513361 -0.682532 6 6 0 -2.175079 0.454651 0.067058 7 6 0 -0.724367 0.673060 -0.000246 8 6 0 0.181006 -0.273478 -0.410580 9 6 0 1.599684 -0.173999 -0.306817 10 6 0 2.278931 0.946244 0.248262 11 6 0 3.649337 0.988865 0.330965 12 6 0 4.414666 -0.087983 -0.143573 13 6 0 3.781135 -1.208607 -0.702632 14 6 0 2.410433 -1.243373 -0.779192 15 1 0 1.926826 -2.110744 -1.213223 16 1 0 4.377897 -2.031435 -1.068864 17 7 0 5.836333 -0.036624 -0.062058 18 8 0 6.505490 -0.996967 -0.487893 19 8 0 6.367950 0.972312 0.436496 20 1 0 4.149644 1.847871 0.754565 21 1 0 1.709604 1.792291 0.609053 22 1 0 -0.176495 -1.162494 -0.917006 23 1 0 -0.376818 1.471856 0.637959 24 6 0 -2.942002 1.239592 0.943958 25 6 0 -4.306913 1.059298 1.077700 26 1 0 -4.884640 1.668291 1.762404 27 1 0 -2.452008 2.007103 1.532342 28 1 0 -2.309624 -1.134249 -1.383063 29 1 0 -4.703311 -1.462478 -1.169424 30 1 0 -8.077905 -0.905482 0.053020 31 1 0 -6.946683 -0.811964 -1.319714 32 1 0 -6.689789 -2.020050 -0.027150 33 8 0 -0.779011 2.328713 -1.476373 34 1 0 0.039871 2.062556 -1.912388 35 1 0 -0.136524 -1.197700 1.797977 36 8 0 -0.118713 -1.628231 2.670878 37 1 0 -0.766724 -2.340800 2.601385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443379 0.000000 3 C 2.414192 1.363520 0.000000 4 C 2.849168 2.443618 1.397531 0.000000 5 C 4.238194 3.689407 2.411685 1.389830 0.000000 6 C 5.088951 4.184493 2.823454 2.437602 1.398959 7 C 6.539299 5.650401 4.290958 3.803098 2.529766 8 C 7.258868 6.558273 5.207076 4.428370 3.054558 9 C 8.678835 7.950470 6.596713 5.853131 4.480332 10 C 9.533574 8.645140 7.292797 6.758106 5.415050 11 C 10.888641 10.009702 8.659033 8.102848 6.749118 12 C 11.490819 10.741710 9.389733 8.670514 7.298981 13 C 10.831149 10.229246 8.896968 8.021658 6.669451 14 C 9.466862 8.895987 7.571017 6.659189 5.313655 15 H 9.084221 8.666691 7.390407 6.342064 5.066553 16 H 11.491523 10.985280 9.676342 8.717613 7.397600 17 N 12.913051 12.156652 10.805783 10.094641 8.723446 18 O 13.546279 12.887630 11.546484 10.733281 9.371949 19 O 13.569607 12.714319 11.365485 10.770247 9.405636 20 H 11.590896 10.626246 9.291385 8.852773 7.527481 21 H 9.225904 8.221434 6.893518 6.543682 5.271812 22 H 6.896306 6.396813 5.097449 4.087912 2.763043 23 H 7.164007 6.118431 4.801834 4.581024 3.436722 24 C 4.823214 3.621532 2.410091 2.775597 2.392995 25 C 3.674486 2.345099 1.398599 2.412794 2.772831 26 H 3.981877 2.540689 2.144284 3.389864 3.856053 27 H 5.771434 4.476421 3.387167 3.859680 3.379106 28 H 4.864688 4.562014 3.379620 2.124843 1.081832 29 H 2.550725 2.733385 2.162397 1.080742 2.136686 30 H 1.087241 2.029691 3.279460 3.908883 5.292014 31 H 1.092369 2.098686 2.726667 2.827569 4.154757 32 H 1.092221 2.097306 2.742568 2.846349 4.174763 33 O 7.199357 6.333451 5.078159 4.679512 3.606194 34 H 7.893506 7.112047 5.826011 5.258296 4.063314 35 H 7.201835 6.407595 5.205278 4.747031 3.740960 36 O 7.536332 6.742296 5.647155 5.308348 4.467536 37 H 7.016892 6.351968 5.353058 4.965561 4.297884 6 7 8 9 10 6 C 0.000000 7 C 1.468604 0.000000 8 C 2.511862 1.372592 0.000000 9 C 3.844974 2.492531 1.425942 0.000000 10 C 4.484719 3.025919 2.514574 1.422827 0.000000 11 C 5.854815 4.397582 3.764667 2.441331 1.373561 12 C 6.615403 5.197056 4.246125 2.821023 2.405104 13 C 6.231801 4.932907 3.731044 2.446592 2.793600 14 C 4.962494 3.755855 2.459048 1.422678 2.422267 15 H 5.004597 4.031092 2.658508 2.163232 3.406625 16 H 7.100172 5.872762 4.597569 3.427718 3.873894 17 N 8.027499 6.599262 5.671004 4.245936 3.703706 18 O 8.818585 7.436237 6.366200 4.977649 4.709755 19 O 8.566668 7.112050 6.367715 4.960131 4.093432 20 H 6.512745 5.070099 4.648415 3.422979 2.137484 21 H 4.144129 2.747388 2.764718 2.171911 1.081711 22 H 2.752795 2.123646 1.083801 2.122326 3.440021 23 H 2.143450 1.079894 2.111111 2.740073 2.735166 24 C 1.404727 2.475961 3.725230 4.918292 5.275243 25 C 2.435510 3.761088 4.912503 6.190784 6.638832 26 H 3.418894 4.626585 5.844065 7.051395 7.357359 27 H 2.152639 2.667065 3.988579 4.955394 5.015583 28 H 2.155355 2.773371 2.808895 4.166903 5.295707 29 H 3.405324 4.664707 5.083908 6.490918 7.520870 30 H 6.057517 7.521247 8.296022 9.711863 10.522883 31 H 5.127929 6.531731 7.205585 8.629795 9.521649 32 H 5.149332 6.545213 7.099673 8.497145 9.450539 33 O 2.800588 2.218811 2.971354 3.645493 3.773142 34 H 3.377806 2.484160 2.780720 3.164342 3.305745 35 H 3.143573 2.660622 2.415106 2.914196 3.582253 36 O 3.917515 3.577382 3.379434 3.732874 4.271497 37 H 4.027508 3.981661 3.774115 4.330422 5.061409 11 12 13 14 15 11 C 0.000000 12 C 1.403751 0.000000 13 C 2.431990 1.403462 0.000000 14 C 2.783921 2.399143 1.373279 0.000000 15 H 3.867705 3.380098 2.124387 1.083786 0.000000 16 H 3.407717 2.152794 1.080415 2.139127 2.456599 17 N 2.447252 1.424928 2.451065 3.702339 4.572899 18 O 3.573746 2.305721 2.740987 4.112792 4.767679 19 O 2.720710 2.296959 3.570103 4.695646 5.652468 20 H 1.080572 2.150447 3.406066 3.864331 4.948105 21 H 2.117874 3.379236 3.875197 3.410812 4.312952 22 H 4.563198 4.778236 3.963700 2.591859 2.326130 23 H 4.066626 5.099236 5.125489 4.141201 4.644208 24 C 6.624529 7.554188 7.342037 6.146782 6.291555 25 C 7.991526 8.881087 8.586588 7.339828 7.359143 26 H 8.679828 9.653722 9.457727 8.255640 8.338556 27 H 6.301312 7.372197 7.361248 6.289048 6.608251 28 H 6.553986 6.917159 6.129100 4.759780 4.350850 29 H 8.833288 9.277883 8.501069 7.127808 6.661897 30 H 11.882509 12.520835 11.886957 10.526728 10.156312 31 H 10.873977 11.444986 10.752869 9.382638 8.968686 32 H 10.774013 11.271883 10.524018 9.164215 8.698335 33 O 4.967085 5.881417 5.822907 4.839258 5.205725 34 H 4.383343 5.185784 5.114790 4.222898 4.633127 35 H 4.611500 5.070938 4.647711 3.623655 3.762764 36 O 5.150009 5.553830 5.173535 4.295076 4.416253 37 H 5.978551 6.281463 5.734231 4.767282 4.675401 16 17 18 19 20 16 H 0.000000 17 N 2.668326 0.000000 18 O 2.436042 1.245538 0.000000 19 O 3.904986 1.244638 2.179787 0.000000 20 H 4.292553 2.657653 3.897027 2.405962 0.000000 21 H 4.955408 4.563465 5.655419 4.733109 2.445006 22 H 4.639031 6.176781 6.697795 7.015634 5.529189 23 H 6.147650 6.431856 7.397890 6.766241 4.543549 24 C 8.266317 8.927484 9.813638 9.327602 7.120205 25 C 9.465003 10.265745 11.116985 10.694457 8.499389 26 H 10.368155 11.007936 11.912283 11.351793 9.092099 27 H 8.350070 8.684212 9.661395 8.947811 6.649218 28 H 6.754747 8.325050 8.861513 9.113105 7.428636 29 H 9.099569 10.693148 11.239145 11.449017 9.645463 30 H 12.556807 13.941814 14.593710 14.572436 12.553329 31 H 11.392811 12.868114 13.479136 13.547965 11.597664 32 H 11.116608 12.682229 13.242898 13.404243 11.535388 33 O 6.765401 7.166442 8.068531 7.521831 5.431384 34 H 6.024182 6.436556 7.293428 6.837431 4.903973 35 H 5.412383 6.362613 7.027221 6.990762 5.360545 36 O 5.862401 6.742753 7.365894 7.337035 5.828757 37 H 6.327208 7.483550 8.014650 8.158862 6.717617 21 22 23 24 25 21 H 0.000000 22 H 3.823216 0.000000 23 H 2.111083 3.065590 0.000000 24 C 4.696284 4.108678 2.593791 0.000000 25 C 6.079095 5.096623 3.976082 1.383248 0.000000 26 H 6.695495 6.112218 4.650100 2.151157 1.083264 27 H 4.268211 4.606909 2.322246 1.084141 2.132066 28 H 5.356058 2.183631 3.822571 3.383792 3.854369 29 H 7.408238 4.543761 5.531319 3.856135 3.400890 30 H 10.167718 7.964878 8.080881 5.636720 4.373867 31 H 9.243030 6.791207 7.225749 5.036920 4.027108 32 H 9.245999 6.629498 7.244955 5.061049 4.047366 33 O 3.290890 3.586703 2.316541 3.423845 4.536606 34 H 3.036234 3.382093 2.650816 4.210410 5.370446 35 H 3.709687 2.715506 2.920601 3.813194 4.796351 36 O 4.392475 3.618448 3.716170 4.379227 5.225136 37 H 5.213831 3.757107 4.306206 4.505342 5.139574 26 27 28 29 30 26 H 0.000000 27 H 2.466865 0.000000 28 H 4.937499 4.288117 0.000000 29 H 4.293042 4.940232 2.425513 0.000000 30 H 4.443337 6.505556 5.948759 3.632149 0.000000 31 H 4.461293 6.023576 4.648677 2.340614 1.781238 32 H 4.479388 6.050517 4.670009 2.358341 1.782009 33 O 5.270865 3.457559 3.787293 5.465114 8.128525 34 H 6.157138 4.251906 4.002484 5.956143 8.863993 35 H 5.546150 3.962675 3.852974 5.452625 8.136081 36 O 5.865701 4.467235 4.634496 5.982803 8.409774 37 H 5.808092 4.784067 4.439834 5.521518 7.874495 31 32 33 34 35 31 H 0.000000 32 H 1.787789 0.000000 33 O 6.923046 7.479925 0.000000 34 H 7.577999 8.093832 0.965151 0.000000 35 H 7.499804 6.852199 4.854868 4.942388 0.000000 36 O 7.950616 7.114206 5.770017 5.886713 0.973463 37 H 7.476915 6.488048 6.199404 6.357223 1.532741 36 37 36 O 0.000000 37 H 0.965662 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.998671 -0.886943 -0.702144 2 8 0 -6.286748 -0.105181 0.280382 3 6 0 -4.937482 0.039534 0.147247 4 6 0 -4.175907 -0.539083 -0.871724 5 6 0 -2.801593 -0.335208 -0.908106 6 6 0 -2.144576 0.442491 0.051372 7 6 0 -0.692476 0.661166 0.070963 8 6 0 0.223105 -0.179262 -0.511618 9 6 0 1.638543 -0.113647 -0.351802 10 6 0 2.303221 0.854898 0.451043 11 6 0 3.670940 0.869896 0.576692 12 6 0 4.448183 -0.082891 -0.100512 13 6 0 3.829311 -1.051230 -0.906133 14 6 0 2.461135 -1.059894 -1.024088 15 1 0 1.988907 -1.809152 -1.648752 16 1 0 4.435270 -1.778547 -1.426824 17 7 0 5.867181 -0.059428 0.027213 18 8 0 6.547038 -0.908474 -0.579647 19 8 0 6.385742 0.813685 0.746861 20 1 0 4.160137 1.613151 1.189795 21 1 0 1.724844 1.605889 0.972188 22 1 0 -0.121134 -0.934709 -1.208343 23 1 0 -0.361759 1.299976 0.876394 24 6 0 -2.934332 1.022924 1.057672 25 6 0 -4.302423 0.826474 1.113427 26 1 0 -4.897989 1.275743 1.898869 27 1 0 -2.459903 1.641127 1.811399 28 1 0 -2.240999 -0.792425 -1.712499 29 1 0 -4.639708 -1.144156 -1.637738 30 1 0 -8.045567 -0.844884 -0.411744 31 1 0 -6.877933 -0.462412 -1.701377 32 1 0 -6.656343 -1.924113 -0.696133 33 8 0 -0.706754 2.598346 -1.010819 34 1 0 0.123386 2.428151 -1.472793 35 1 0 -0.153922 -1.559330 1.434146 36 8 0 -0.159709 -2.169370 2.192730 37 1 0 -0.805973 -2.845712 1.953131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8921449 0.0960585 0.0941024 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1525.7785070747 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.13D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.58D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999984 -0.005657 -0.000493 0.000205 Ang= -0.65 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= 27126147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 777. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1415 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-14 for 1280 1229. Error on total polarization charges = 0.02488 SCF Done: E(RB3LYP) = -1012.42209958 A.U. after 14 cycles NFock= 14 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 0.004478107 0.004286628 0.003111730 2 8 -0.003678281 -0.003927032 -0.003619814 3 6 -0.001053337 -0.001116406 -0.000550646 4 6 -0.000380301 0.000159972 0.000095056 5 6 0.000684912 0.000179773 0.000426611 6 6 0.000664321 0.000341578 -0.000064667 7 6 -0.005547948 0.005286899 0.004223123 8 6 0.002717028 -0.006239474 -0.001938128 9 6 0.002476736 0.000327779 0.000360697 10 6 -0.000593477 -0.000290335 -0.000467748 11 6 0.000089762 0.000025398 0.000140020 12 6 0.000390982 -0.000688295 -0.000398891 13 6 0.000733600 0.000330665 0.000143097 14 6 -0.000335601 0.000404300 0.000114811 15 1 -0.000039236 -0.000006081 0.000016730 16 1 0.000112316 -0.000091987 0.000003407 17 7 -0.002078264 0.000179902 0.000172971 18 8 -0.000615394 0.001104625 0.000456836 19 8 0.001987592 -0.000576215 -0.000206629 20 1 -0.000110794 -0.000031714 -0.000048397 21 1 0.000294305 0.000085027 0.000042013 22 1 -0.001427642 -0.000458525 -0.000513291 23 1 -0.000100457 -0.000199621 -0.000109126 24 6 0.000233988 0.000116256 -0.000408865 25 6 -0.000426407 -0.000079387 0.000078565 26 1 0.000020256 0.000011520 0.000022819 27 1 0.000111687 -0.000051210 0.000113833 28 1 0.000621358 -0.000334042 -0.000608127 29 1 -0.000062789 -0.000109378 0.000043230 30 1 0.000538177 0.000409596 0.000438552 31 1 0.000114711 0.000198095 0.000351982 32 1 0.000046463 0.000173167 0.000044865 33 8 -0.000163454 0.000267123 -0.000989590 34 1 0.000027426 0.000353858 0.000063337 35 1 0.000635091 -0.001042535 0.001651291 36 8 -0.000981387 0.000211854 -0.002389706 37 1 0.000615950 0.000788224 0.000198052 ------------------------------------------------------------------- Cartesian Forces: Max 0.006239474 RMS 0.001525439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008164076 RMS 0.001000913 Search for a saddle point. Step number 41 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06495 -0.00100 0.00024 0.00161 0.00262 Eigenvalues --- 0.00512 0.00719 0.00906 0.01186 0.01384 Eigenvalues --- 0.01422 0.01527 0.01632 0.01677 0.01723 Eigenvalues --- 0.01734 0.01895 0.02052 0.02102 0.02191 Eigenvalues --- 0.02249 0.02336 0.02477 0.02598 0.02667 Eigenvalues --- 0.02687 0.02705 0.02727 0.02873 0.03842 Eigenvalues --- 0.04563 0.05769 0.06133 0.06262 0.07196 Eigenvalues --- 0.07377 0.07758 0.08207 0.08411 0.08497 Eigenvalues --- 0.10404 0.10652 0.10830 0.11004 0.11139 Eigenvalues --- 0.11354 0.11746 0.11892 0.12340 0.12642 Eigenvalues --- 0.13294 0.13916 0.14717 0.15406 0.15539 Eigenvalues --- 0.16253 0.16743 0.17061 0.17130 0.17978 Eigenvalues --- 0.18850 0.19071 0.19312 0.19833 0.21038 Eigenvalues --- 0.23205 0.23618 0.24225 0.27183 0.27746 Eigenvalues --- 0.28063 0.28919 0.29563 0.32167 0.32548 Eigenvalues --- 0.33050 0.33218 0.33483 0.33853 0.33863 Eigenvalues --- 0.34637 0.34757 0.34888 0.34964 0.35160 Eigenvalues --- 0.35581 0.35684 0.36045 0.36639 0.38050 Eigenvalues --- 0.38725 0.39124 0.40518 0.41386 0.41619 Eigenvalues --- 0.42927 0.43181 0.43461 0.43696 0.44688 Eigenvalues --- 0.45989 0.46945 0.48113 0.48756 0.53862 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 0.85102 -0.19591 -0.18891 0.12438 -0.12085 D37 D23 D36 D24 D26 1 0.11994 -0.11606 0.11525 0.11337 -0.10506 RFO step: Lambda0=7.468517905D-06 Lambda=-1.14474651D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04131007 RMS(Int)= 0.02831359 Iteration 2 RMS(Cart)= 0.02554521 RMS(Int)= 0.00374060 Iteration 3 RMS(Cart)= 0.00364674 RMS(Int)= 0.00006345 Iteration 4 RMS(Cart)= 0.00005376 RMS(Int)= 0.00002926 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72759 -0.00816 0.00000 -0.04650 -0.04650 2.68109 R2 2.05459 -0.00035 0.00000 -0.00013 -0.00013 2.05445 R3 2.06428 -0.00031 0.00000 0.00060 0.00060 2.06488 R4 2.06400 -0.00013 0.00000 0.00146 0.00146 2.06545 R5 2.57668 -0.00152 0.00000 -0.00416 -0.00416 2.57252 R6 2.64095 -0.00005 0.00000 -0.00094 -0.00094 2.64001 R7 2.64297 -0.00004 0.00000 -0.00034 -0.00034 2.64263 R8 2.62640 0.00033 0.00000 0.00176 0.00176 2.62816 R9 2.04231 0.00008 0.00000 0.00015 0.00015 2.04246 R10 2.64365 -0.00039 0.00000 -0.00048 -0.00048 2.64317 R11 2.04437 0.00090 0.00000 0.00288 0.00288 2.04724 R12 2.77526 -0.00194 0.00000 -0.00859 -0.00859 2.76667 R13 2.65455 -0.00040 0.00000 -0.00095 -0.00095 2.65360 R14 2.59382 0.00745 0.00000 0.03054 0.03054 2.62437 R15 2.04070 -0.00025 0.00000 -0.00144 -0.00144 2.03926 R16 4.19295 0.00108 0.00000 -0.02366 -0.02366 4.16929 R17 2.69464 0.00238 0.00000 0.00630 0.00630 2.70094 R18 2.04809 0.00109 0.00000 0.00362 0.00362 2.05171 R19 4.56389 -0.00051 0.00000 -0.05043 -0.05043 4.51346 R20 2.68875 -0.00013 0.00000 0.00008 0.00007 2.68883 R21 2.68847 -0.00041 0.00000 -0.00082 -0.00082 2.68765 R22 2.59565 0.00018 0.00000 0.00030 0.00030 2.59595 R23 2.04414 -0.00007 0.00000 -0.00048 -0.00048 2.04366 R24 2.65270 -0.00012 0.00000 0.00029 0.00029 2.65299 R25 2.04198 -0.00009 0.00000 -0.00001 -0.00001 2.04198 R26 2.65216 -0.00043 0.00000 -0.00003 -0.00003 2.65213 R27 2.69272 -0.00066 0.00000 -0.00771 -0.00771 2.68501 R28 2.59512 0.00035 0.00000 0.00037 0.00037 2.59549 R29 2.04169 0.00013 0.00000 0.00018 0.00018 2.04187 R30 2.04806 0.00001 0.00000 0.00009 0.00009 2.04815 R31 2.35373 -0.00134 0.00000 -0.00074 -0.00074 2.35299 R32 2.35203 0.00030 0.00000 0.00169 0.00169 2.35371 R33 2.61396 0.00007 0.00000 0.00001 0.00001 2.61397 R34 2.04873 0.00008 0.00000 -0.00035 -0.00035 2.04838 R35 2.04707 0.00001 0.00000 -0.00005 -0.00005 2.04702 R36 1.82387 -0.00010 0.00000 -0.00121 -0.00121 1.82266 R37 1.83958 -0.00241 0.00000 -0.00553 -0.00553 1.83405 R38 1.82484 -0.00101 0.00000 -0.00408 -0.00408 1.82075 A1 1.84644 -0.00105 0.00000 -0.00019 -0.00020 1.84624 A2 1.93657 -0.00020 0.00000 0.00510 0.00508 1.94165 A3 1.93476 0.00006 0.00000 0.00781 0.00779 1.94255 A4 1.91316 0.00051 0.00000 -0.00323 -0.00324 1.90993 A5 1.91459 0.00035 0.00000 -0.00513 -0.00513 1.90946 A6 1.91712 0.00031 0.00000 -0.00440 -0.00442 1.91269 A7 2.07042 -0.00216 0.00000 -0.00538 -0.00538 2.06504 A8 2.17304 0.00022 0.00000 0.00199 0.00198 2.17503 A9 2.02816 -0.00050 0.00000 -0.00338 -0.00338 2.02478 A10 2.08198 0.00028 0.00000 0.00139 0.00139 2.08337 A11 2.09118 -0.00018 0.00000 -0.00127 -0.00127 2.08991 A12 2.11149 0.00004 0.00000 0.00076 0.00076 2.11225 A13 2.08052 0.00014 0.00000 0.00051 0.00051 2.08103 A14 2.12704 -0.00034 0.00000 -0.00058 -0.00058 2.12645 A15 2.05994 0.00040 0.00000 0.00109 0.00108 2.06103 A16 2.09618 -0.00005 0.00000 -0.00054 -0.00055 2.09563 A17 2.16072 -0.00138 0.00000 -0.01104 -0.01104 2.14967 A18 2.04540 0.00065 0.00000 0.00155 0.00155 2.04694 A19 2.07695 0.00073 0.00000 0.00952 0.00952 2.08647 A20 2.16847 -0.00131 0.00000 -0.01497 -0.01499 2.15347 A21 1.98323 0.00061 0.00000 0.00977 0.00975 1.99298 A22 1.68820 0.00013 0.00000 0.00524 0.00513 1.69333 A23 2.06517 0.00073 0.00000 0.00436 0.00439 2.06957 A24 1.90915 0.00012 0.00000 -0.00733 -0.00737 1.90178 A25 1.41936 0.00002 0.00000 0.00984 0.00983 1.42919 A26 2.19739 -0.00067 0.00000 -0.00813 -0.00823 2.18916 A27 2.08033 -0.00057 0.00000 -0.01250 -0.01255 2.06779 A28 1.47444 0.00048 0.00000 0.01471 0.01484 1.48928 A29 2.00359 0.00123 0.00000 0.01941 0.01935 2.02294 A30 1.66188 -0.00021 0.00000 0.00647 0.00653 1.66841 A31 1.64089 -0.00021 0.00000 -0.00579 -0.00577 1.63511 A32 2.16310 -0.00036 0.00000 -0.00250 -0.00250 2.16060 A33 2.08331 0.00049 0.00000 0.00338 0.00338 2.08670 A34 2.03677 -0.00013 0.00000 -0.00088 -0.00088 2.03589 A35 2.12259 0.00019 0.00000 0.00081 0.00081 2.12340 A36 2.08825 0.00021 0.00000 0.00381 0.00381 2.09206 A37 2.07232 -0.00040 0.00000 -0.00463 -0.00462 2.06769 A38 2.09416 -0.00016 0.00000 -0.00006 -0.00006 2.09410 A39 2.10622 -0.00000 0.00000 -0.00069 -0.00069 2.10554 A40 2.08279 0.00016 0.00000 0.00073 0.00073 2.08352 A41 2.09564 0.00000 0.00000 -0.00091 -0.00091 2.09473 A42 2.09090 0.00111 0.00000 0.00432 0.00432 2.09521 A43 2.09664 -0.00111 0.00000 -0.00340 -0.00340 2.09323 A44 2.08631 0.00009 0.00000 0.00062 0.00062 2.08693 A45 2.08725 -0.00010 0.00000 -0.00062 -0.00062 2.08663 A46 2.10962 0.00001 0.00000 0.00000 0.00000 2.10963 A47 2.13089 0.00001 0.00000 0.00038 0.00038 2.13127 A48 2.07173 -0.00004 0.00000 -0.00032 -0.00032 2.07142 A49 2.08056 0.00003 0.00000 -0.00006 -0.00006 2.08050 A50 2.08136 -0.00142 0.00000 -0.00514 -0.00514 2.07621 A51 2.06949 0.00313 0.00000 0.01325 0.01325 2.08274 A52 2.13234 -0.00171 0.00000 -0.00811 -0.00811 2.12423 A53 2.12498 -0.00028 0.00000 -0.00107 -0.00107 2.12390 A54 2.08017 0.00007 0.00000 0.00262 0.00262 2.08278 A55 2.07804 0.00021 0.00000 -0.00155 -0.00155 2.07650 A56 2.09573 -0.00013 0.00000 -0.00005 -0.00005 2.09568 A57 2.07671 0.00009 0.00000 0.00009 0.00009 2.07680 A58 2.11074 0.00003 0.00000 -0.00004 -0.00004 2.11070 A59 1.64474 0.00042 0.00000 0.02576 0.02576 1.67050 A60 1.82301 0.00020 0.00000 0.00565 0.00565 1.82865 A61 3.28510 -0.00043 0.00000 0.00265 0.00265 3.28775 A62 3.06380 0.00007 0.00000 0.00116 0.00116 3.06496 D1 -3.11882 -0.00012 0.00000 -0.02498 -0.02498 3.13939 D2 -1.04516 -0.00024 0.00000 -0.02624 -0.02625 -1.07142 D3 1.08998 0.00004 0.00000 -0.02290 -0.02288 1.06710 D4 -0.01992 0.00008 0.00000 0.03960 0.03960 0.01968 D5 3.12229 0.00008 0.00000 0.03397 0.03398 -3.12692 D6 -3.13289 -0.00004 0.00000 -0.00619 -0.00620 -3.13909 D7 0.01102 -0.00005 0.00000 -0.00559 -0.00560 0.00542 D8 0.00807 -0.00004 0.00000 -0.00041 -0.00041 0.00767 D9 -3.13120 -0.00004 0.00000 0.00019 0.00019 -3.13101 D10 3.13777 0.00003 0.00000 0.00600 0.00599 -3.13943 D11 -0.00465 0.00004 0.00000 0.00434 0.00434 -0.00032 D12 -0.00325 0.00003 0.00000 0.00068 0.00068 -0.00256 D13 3.13752 0.00003 0.00000 -0.00097 -0.00097 3.13655 D14 -0.00263 0.00002 0.00000 0.00162 0.00161 -0.00101 D15 -3.13620 0.00007 0.00000 0.00677 0.00676 -3.12944 D16 3.13669 0.00002 0.00000 0.00103 0.00102 3.13772 D17 0.00312 0.00007 0.00000 0.00618 0.00618 0.00929 D18 3.11684 0.00004 0.00000 -0.00095 -0.00096 3.11588 D19 -0.00743 0.00001 0.00000 -0.00297 -0.00297 -0.01040 D20 -0.03293 -0.00001 0.00000 -0.00620 -0.00621 -0.03914 D21 3.12598 -0.00004 0.00000 -0.00822 -0.00821 3.11776 D22 -0.40544 0.00032 0.00000 -0.00038 -0.00038 -0.40582 D23 3.12762 0.00003 0.00000 0.00042 0.00044 3.12806 D24 1.67127 -0.00008 0.00000 -0.01325 -0.01328 1.65800 D25 2.71854 0.00035 0.00000 0.00159 0.00159 2.72013 D26 -0.03159 0.00006 0.00000 0.00239 0.00242 -0.02917 D27 -1.48793 -0.00005 0.00000 -0.01128 -0.01130 -1.49923 D28 0.01240 -0.00003 0.00000 0.00325 0.00325 0.01565 D29 -3.12967 -0.00007 0.00000 0.00271 0.00271 -3.12696 D30 -3.11274 -0.00003 0.00000 0.00154 0.00153 -3.11121 D31 0.02838 -0.00008 0.00000 0.00100 0.00099 0.02937 D32 -2.97068 -0.00043 0.00000 -0.01259 -0.01248 -2.98316 D33 0.24037 -0.00022 0.00000 0.00910 0.00904 0.24941 D34 -1.35702 -0.00030 0.00000 0.00655 0.00658 -1.35044 D35 -0.23744 -0.00018 0.00000 -0.01259 -0.01251 -0.24994 D36 2.97361 0.00003 0.00000 0.00910 0.00902 2.98263 D37 1.37622 -0.00004 0.00000 0.00654 0.00656 1.38278 D38 1.34135 0.00016 0.00000 -0.00330 -0.00326 1.33810 D39 -1.73079 0.00038 0.00000 0.01839 0.01827 -1.71252 D40 2.95501 0.00030 0.00000 0.01584 0.01581 2.97082 D41 -2.52697 0.00051 0.00000 -0.13617 -0.13613 -2.66310 D42 -0.25884 -0.00087 0.00000 -0.15376 -0.15377 -0.41261 D43 1.78447 -0.00009 0.00000 -0.14608 -0.14612 1.63835 D44 -0.00053 0.00011 0.00000 0.00086 0.00093 0.00040 D45 -3.14138 0.00016 0.00000 0.00038 0.00045 -3.14093 D46 3.07428 -0.00015 0.00000 -0.02106 -0.02119 3.05309 D47 -0.06657 -0.00010 0.00000 -0.02154 -0.02166 -0.08823 D48 -1.51815 -0.00030 0.00000 -0.02155 -0.02150 -1.53965 D49 1.62418 -0.00025 0.00000 -0.02203 -0.02198 1.60220 D50 1.67938 -0.00003 0.00000 0.41713 0.41708 2.09646 D51 -2.40780 -0.00069 0.00000 0.40914 0.40919 -1.99861 D52 -0.39881 0.00052 0.00000 0.42886 0.42885 0.03003 D53 3.13567 -0.00003 0.00000 -0.00647 -0.00647 3.12920 D54 -0.01445 0.00001 0.00000 -0.00712 -0.00712 -0.02156 D55 -0.00665 -0.00007 0.00000 -0.00600 -0.00600 -0.01265 D56 3.12642 -0.00004 0.00000 -0.00665 -0.00665 3.11977 D57 -3.13750 0.00002 0.00000 0.00567 0.00567 -3.13184 D58 0.00494 -0.00003 0.00000 0.00230 0.00230 0.00724 D59 0.00478 0.00006 0.00000 0.00522 0.00522 0.01000 D60 -3.13597 0.00002 0.00000 0.00186 0.00186 -3.13411 D61 0.00441 0.00004 0.00000 0.00290 0.00290 0.00731 D62 3.14053 0.00002 0.00000 0.00007 0.00007 3.14060 D63 -3.12874 0.00000 0.00000 0.00350 0.00350 -3.12524 D64 0.00738 -0.00001 0.00000 0.00067 0.00067 0.00805 D65 -0.00002 0.00001 0.00000 0.00128 0.00128 0.00126 D66 3.13600 0.00002 0.00000 0.00167 0.00167 3.13767 D67 -3.13621 0.00003 0.00000 0.00408 0.00408 -3.13214 D68 -0.00020 0.00004 0.00000 0.00447 0.00447 0.00427 D69 -0.00182 -0.00002 0.00000 -0.00206 -0.00206 -0.00388 D70 3.13757 0.00001 0.00000 0.00006 0.00006 3.13763 D71 -3.13782 -0.00004 0.00000 -0.00248 -0.00248 -3.14030 D72 0.00158 -0.00001 0.00000 -0.00036 -0.00036 0.00122 D73 -3.13985 0.00004 0.00000 0.00136 0.00136 -3.13849 D74 0.00291 -0.00003 0.00000 -0.00097 -0.00097 0.00195 D75 -0.00383 0.00005 0.00000 0.00176 0.00176 -0.00208 D76 3.13893 -0.00002 0.00000 -0.00057 -0.00057 3.13836 D77 -0.00069 -0.00001 0.00000 -0.00133 -0.00133 -0.00202 D78 3.14005 0.00003 0.00000 0.00206 0.00205 -3.14108 D79 -3.14006 -0.00005 0.00000 -0.00347 -0.00347 3.13966 D80 0.00068 -0.00001 0.00000 -0.00009 -0.00009 0.00060 D81 -0.00725 0.00001 0.00000 -0.00217 -0.00217 -0.00942 D82 3.13519 0.00000 0.00000 -0.00048 -0.00048 3.13471 D83 3.13482 0.00005 0.00000 -0.00163 -0.00163 3.13319 D84 -0.00593 0.00004 0.00000 0.00006 0.00005 -0.00588 Item Value Threshold Converged? Maximum Force 0.008164 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.567061 0.001800 NO RMS Displacement 0.061028 0.001200 NO Predicted change in Energy=-8.615421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.013268 -1.019496 -0.240057 2 8 0 -6.317844 -0.018855 0.486586 3 6 0 -4.973502 0.094522 0.304721 4 6 0 -4.221570 -0.694011 -0.569646 5 6 0 -2.849379 -0.492719 -0.673545 6 6 0 -2.188313 0.485607 0.076288 7 6 0 -0.741644 0.701560 0.013199 8 6 0 0.159683 -0.274090 -0.392215 9 6 0 1.582626 -0.177914 -0.298378 10 6 0 2.266189 0.951266 0.232886 11 6 0 3.636836 0.991256 0.315529 12 6 0 4.399127 -0.096654 -0.138683 13 6 0 3.761322 -1.224257 -0.678477 14 6 0 2.390301 -1.256234 -0.754076 15 1 0 1.903940 -2.130217 -1.171567 16 1 0 4.355494 -2.055800 -1.029188 17 7 0 5.817076 -0.054761 -0.058247 18 8 0 6.473333 -1.029498 -0.470079 19 8 0 6.371597 0.952954 0.419625 20 1 0 4.139007 1.857812 0.721159 21 1 0 1.703804 1.809003 0.575755 22 1 0 -0.223931 -1.155819 -0.896377 23 1 0 -0.386366 1.503106 0.642346 24 6 0 -2.969211 1.273805 0.936978 25 6 0 -4.334016 1.084007 1.058081 26 1 0 -4.923680 1.695045 1.730634 27 1 0 -2.493072 2.051106 1.523537 28 1 0 -2.294235 -1.111476 -1.368248 29 1 0 -4.689830 -1.459735 -1.171792 30 1 0 -8.055105 -0.930909 0.057713 31 1 0 -6.928111 -0.857843 -1.317358 32 1 0 -6.647657 -2.018556 0.010614 33 8 0 -0.775278 2.315840 -1.490361 34 1 0 0.103751 2.135821 -1.844171 35 1 0 -0.155725 -1.194957 1.788855 36 8 0 -0.135969 -1.625491 2.658450 37 1 0 -0.466648 -2.516334 2.499130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418770 0.000000 3 C 2.387146 1.361318 0.000000 4 C 2.829867 2.442504 1.397033 0.000000 5 C 4.219405 3.687913 2.411172 1.390763 0.000000 6 C 5.064149 4.180413 2.821774 2.437799 1.398706 7 C 6.508413 5.642437 4.285102 3.794366 2.518028 8 C 7.213183 6.541849 5.193378 4.404905 3.030082 9 C 8.637190 7.940963 6.589443 5.833407 4.458982 10 C 9.498205 8.642403 7.290562 6.741069 5.392193 11 C 10.852490 10.007260 8.656914 8.085679 6.726919 12 C 11.450095 10.735478 9.385058 8.652108 7.278996 13 C 10.785450 10.217630 8.888363 8.001223 6.651056 14 C 9.420582 8.882687 7.561162 6.638294 5.295629 15 H 9.034269 8.648991 7.377539 6.320353 5.052075 16 H 11.443138 10.971184 9.666093 8.696648 7.381050 17 N 12.867847 12.147198 10.797712 10.071970 8.699301 18 O 13.488567 12.866656 11.527956 10.700627 9.340370 19 O 13.545492 12.726775 11.378109 10.765981 9.397414 20 H 11.557512 10.626506 9.290878 8.836132 7.503848 21 H 9.200723 8.227749 6.899226 6.533535 5.252633 22 H 6.822348 6.351460 5.056126 4.037466 2.717045 23 H 7.145487 6.125607 4.810396 4.583125 3.432393 24 C 4.795732 3.617619 2.409904 2.776800 2.393481 25 C 3.645309 2.340616 1.398418 2.413190 2.772858 26 H 3.952055 2.535509 2.144152 3.389961 3.856048 27 H 5.742041 4.470893 3.386187 3.860672 3.380114 28 H 4.852891 4.563295 3.381083 2.127596 1.083355 29 H 2.541713 2.734370 2.162469 1.080824 2.137903 30 H 1.087170 2.008445 3.257116 3.891747 5.275067 31 H 1.092686 2.080995 2.712680 2.812699 4.145342 32 H 1.092991 2.081858 2.711898 2.824362 4.150080 33 O 7.183332 6.330810 5.077564 4.667317 3.585679 34 H 7.948659 7.163236 5.879042 5.323605 4.123175 35 H 7.153543 6.407093 5.203497 4.727005 3.716494 36 O 7.487711 6.746396 5.648027 5.289650 4.443867 37 H 7.252717 6.672648 5.651878 5.180511 4.454020 6 7 8 9 10 6 C 0.000000 7 C 1.464058 0.000000 8 C 2.511915 1.388756 0.000000 9 C 3.847156 2.504553 1.429273 0.000000 10 C 4.481512 3.026165 2.515873 1.422866 0.000000 11 C 5.851947 4.398456 3.767307 2.442053 1.373719 12 C 6.616615 5.204588 4.250723 2.822195 2.405332 13 C 6.236302 4.946098 3.735849 2.446635 2.792652 14 C 4.968623 3.772366 2.463982 1.422242 2.421271 15 H 5.014599 4.052376 2.663650 2.162681 3.405768 16 H 7.106492 5.888160 4.602723 3.427731 3.873044 17 N 8.024733 6.602570 5.671484 4.243041 3.702114 18 O 8.810118 7.435457 6.359158 4.967263 4.702941 19 O 8.579531 7.129276 6.383776 4.972790 4.109653 20 H 6.506441 5.065459 4.649691 3.423262 2.137214 21 H 4.141186 2.742830 2.767770 2.174082 1.081457 22 H 2.738458 2.131951 1.085719 2.139521 3.451919 23 H 2.145399 1.079131 2.127653 2.754582 2.740116 24 C 1.404224 2.478484 3.735332 4.934857 5.292371 25 C 2.434347 3.760742 4.913361 6.199926 6.652915 26 H 3.417870 4.628824 5.850175 7.068018 7.381779 27 H 2.153647 2.677666 4.014193 4.989912 5.052326 28 H 2.156056 2.757904 2.770482 4.128705 5.255093 29 H 3.405825 4.654414 5.052848 6.461395 7.494815 30 H 6.035405 7.493574 8.253278 9.673658 10.492968 31 H 5.119843 6.517245 7.171713 8.598445 9.497962 32 H 5.114772 6.502309 7.038843 8.439253 9.398186 33 O 2.792993 2.206292 2.964424 3.633090 3.752621 34 H 3.415396 2.494318 2.814067 3.151177 3.223891 35 H 3.144614 2.663275 2.388419 2.900480 3.590679 36 O 3.916173 3.574823 3.349665 3.713742 4.277078 37 H 4.224446 4.075576 3.712120 4.182558 4.962712 11 12 13 14 15 11 C 0.000000 12 C 1.403903 0.000000 13 C 2.431469 1.403446 0.000000 14 C 2.783724 2.399733 1.373476 0.000000 15 H 3.867555 3.380561 2.124564 1.083832 0.000000 16 H 3.407240 2.152477 1.080510 2.139387 2.456813 17 N 2.446897 1.420846 2.445103 3.697365 4.567235 18 O 3.570202 2.298338 2.726970 4.099173 4.752160 19 O 2.737009 2.303047 3.572060 4.702001 5.656660 20 H 1.080569 2.151029 3.405991 3.864139 4.947961 21 H 2.114957 3.377382 3.873905 3.411071 4.314006 22 H 4.580849 4.802978 3.991793 2.620027 2.356484 23 H 4.068778 5.105896 5.136769 4.156180 4.662276 24 C 6.641227 7.571499 7.358674 6.163207 6.307212 25 C 8.005903 8.893480 8.595244 7.346909 7.363061 26 H 8.705187 9.675704 9.473932 8.269107 8.346963 27 H 6.337061 7.407986 7.395560 6.322448 6.639335 28 H 6.514153 6.880609 6.095759 4.726842 4.324487 29 H 8.806410 9.248483 8.468813 7.095361 6.627771 30 H 11.851696 12.483687 11.842972 10.481953 10.106040 31 H 10.849129 11.413807 10.714775 9.343917 8.924422 32 H 10.720203 11.213716 10.461960 9.102228 8.633645 33 O 4.947981 5.866995 5.811384 4.829360 5.200698 34 H 4.296164 5.132532 5.101646 4.233516 4.678906 35 H 4.618846 5.066394 4.629454 3.598958 3.725726 36 O 5.154678 5.543319 5.146353 4.261892 4.368639 37 H 5.823220 6.040586 5.444483 4.509253 4.386661 16 17 18 19 20 16 H 0.000000 17 N 2.661410 0.000000 18 O 2.418913 1.245148 0.000000 19 O 3.900812 1.245530 2.175326 0.000000 20 H 4.292661 2.661075 3.899319 2.427787 0.000000 21 H 4.954190 4.560107 5.647944 4.748209 2.440028 22 H 4.668912 6.197464 6.712007 7.048389 5.543791 23 H 6.159957 6.434320 7.396422 6.783976 4.539937 24 C 8.282716 8.941722 9.820726 9.360624 7.135433 25 C 9.472205 10.275585 11.117598 10.725435 8.514952 26 H 10.382125 11.028406 11.923011 11.395293 9.120187 27 H 8.383671 8.717527 9.688192 9.000384 6.683236 28 H 6.724999 8.284088 8.813835 9.085978 7.387076 29 H 9.066065 10.658753 11.193468 11.432797 9.619654 30 H 12.508786 13.900305 14.538357 14.553682 12.526512 31 H 11.350678 12.832384 13.429298 13.534338 11.576330 32 H 11.052235 12.618668 13.166992 13.360319 11.484042 33 O 6.756385 7.150513 8.048269 7.522189 5.408402 34 H 6.025878 6.374186 7.244236 6.768296 4.789728 35 H 5.388276 6.355012 7.005325 7.006728 5.376253 36 O 5.827270 6.729515 7.336605 7.349090 5.844819 37 H 5.992844 7.216974 7.693519 7.944929 6.595938 21 22 23 24 25 21 H 0.000000 22 H 3.830601 0.000000 23 H 2.113485 3.076351 0.000000 24 C 4.717413 4.098881 2.609689 0.000000 25 C 6.100289 5.072428 3.991544 1.383251 0.000000 26 H 6.728318 6.092311 4.669949 2.151111 1.083235 27 H 4.309371 4.614039 2.348406 1.083954 2.130963 28 H 5.319084 2.123861 3.810313 3.385148 3.855895 29 H 7.390340 4.484693 5.530762 3.857419 3.401405 30 H 10.149473 7.892285 8.066956 5.612503 4.348233 31 H 9.230704 6.723989 7.225575 5.029795 4.017813 32 H 9.204156 6.544555 7.211446 5.022824 4.009491 33 O 3.266737 3.564999 2.315216 3.433825 4.547152 34 H 2.919421 3.441015 2.612146 4.233315 5.405845 35 H 3.735403 2.686384 2.940617 3.838774 4.815166 36 O 4.417932 3.586799 3.730348 4.404162 5.246538 37 H 5.207569 3.665977 4.428318 4.802946 5.476825 26 27 28 29 30 26 H 0.000000 27 H 2.465263 0.000000 28 H 4.938989 4.289975 0.000000 29 H 4.293180 4.941310 2.428736 0.000000 30 H 4.415895 6.478986 5.937474 3.621659 0.000000 31 H 4.452554 6.016829 4.641091 2.322361 1.779403 32 H 4.440879 6.009298 4.655785 2.354453 1.779356 33 O 5.288613 3.479150 3.750818 5.447951 8.119963 34 H 6.184543 4.253484 4.064699 6.029805 8.921263 35 H 5.575742 4.008804 3.814118 5.421591 8.091155 36 O 5.899914 4.512353 4.597458 5.952804 8.364150 37 H 6.179922 5.091138 4.502257 5.694501 8.127655 31 32 33 34 35 31 H 0.000000 32 H 1.785895 0.000000 33 O 6.925283 7.451493 0.000000 34 H 7.660720 8.141289 0.964511 0.000000 35 H 7.458379 6.781271 4.843842 4.935615 0.000000 36 O 7.907561 7.040427 5.758076 5.871842 0.970538 37 H 7.685485 6.681719 6.273851 6.390006 1.532058 36 37 36 O 0.000000 37 H 0.963501 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.961718 -0.927383 -0.683782 2 8 0 -6.287637 -0.104766 0.255273 3 6 0 -4.939382 0.040565 0.135794 4 6 0 -4.163354 -0.547723 -0.865905 5 6 0 -2.789476 -0.333004 -0.889926 6 6 0 -2.150277 0.463003 0.066199 7 6 0 -0.703026 0.683219 0.087049 8 6 0 0.210851 -0.187425 -0.492132 9 6 0 1.630683 -0.117354 -0.343847 10 6 0 2.297568 0.872194 0.431142 11 6 0 3.665551 0.889862 0.555292 12 6 0 4.441971 -0.079803 -0.098823 13 6 0 3.821043 -1.066140 -0.880647 14 6 0 2.452485 -1.077463 -0.996231 15 1 0 1.979180 -1.842165 -1.601131 16 1 0 4.426101 -1.806590 -1.383778 17 7 0 5.857291 -0.059946 0.024778 18 8 0 6.526341 -0.927633 -0.566732 19 8 0 6.396851 0.822525 0.718657 20 1 0 4.154983 1.649764 1.147437 21 1 0 1.724420 1.639811 0.932953 22 1 0 -0.157508 -0.941695 -1.180736 23 1 0 -0.365980 1.332803 0.880122 24 6 0 -2.954912 1.053935 1.053725 25 6 0 -4.321875 0.846796 1.097173 26 1 0 -4.930081 1.303739 1.868332 27 1 0 -2.495896 1.688464 1.803148 28 1 0 -2.215193 -0.792714 -1.685240 29 1 0 -4.614126 -1.167668 -1.627911 30 1 0 -8.011042 -0.900656 -0.400687 31 1 0 -6.849490 -0.542131 -1.700122 32 1 0 -6.600074 -1.957902 -0.640497 33 8 0 -0.702378 2.578690 -1.042072 34 1 0 0.185857 2.474899 -1.403384 35 1 0 -0.157797 -1.547180 1.436523 36 8 0 -0.159154 -2.151690 2.195805 37 1 0 -0.483379 -2.987841 1.843578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8924917 0.0963792 0.0942494 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.2407894122 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.11D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.63D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999985 0.005419 0.000012 -0.000424 Ang= 0.62 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= 26892108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2725 1989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-14 for 1861 1752. Error on total polarization charges = 0.02483 SCF Done: E(RB3LYP) = -1012.42227267 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003140003 -0.003145776 -0.002226988 2 8 0.002467557 0.002950379 0.002368453 3 6 0.000775933 0.000895372 0.000574256 4 6 0.000449399 -0.000239990 -0.000254233 5 6 -0.000850879 -0.000355183 -0.000223372 6 6 -0.000721206 -0.000387339 -0.000840836 7 6 0.003951393 -0.002285817 -0.001832429 8 6 -0.001669238 0.003111782 0.001676071 9 6 -0.002203395 -0.000176064 -0.000024398 10 6 0.000371732 0.000330170 0.000006711 11 6 -0.000131979 0.000028906 -0.000135880 12 6 -0.000361570 0.000314040 0.000238266 13 6 -0.000482133 -0.000244917 -0.000095333 14 6 0.000229987 -0.000340800 -0.000083645 15 1 0.000002477 -0.000003781 -0.000003089 16 1 -0.000058749 0.000053025 -0.000009404 17 7 0.000831192 -0.000029658 -0.000251720 18 8 0.000465604 -0.000819038 -0.000248132 19 8 -0.000673658 0.000546296 0.000338480 20 1 0.000031935 0.000018402 0.000030231 21 1 -0.000218917 -0.000034387 0.000107311 22 1 0.000988628 0.000239699 0.000724424 23 1 0.000094459 -0.000341092 0.000537528 24 6 -0.000024946 0.000448688 0.000036176 25 6 0.000374512 0.000136614 -0.000211255 26 1 -0.000000905 -0.000021603 -0.000010529 27 1 0.000445854 -0.000085261 0.000173198 28 1 -0.000320050 0.000179487 0.000333122 29 1 0.000052358 0.000040477 0.000014020 30 1 -0.000362528 -0.000341478 -0.000267124 31 1 -0.000196822 -0.000140827 -0.000257168 32 1 0.000059157 -0.000099683 -0.000060395 33 8 -0.001198199 0.000063468 0.000409428 34 1 0.000689795 -0.000146054 -0.000163255 35 1 0.000608415 0.000048153 -0.001232070 36 8 0.000138653 0.000665911 0.001203434 37 1 -0.000413864 -0.000832121 -0.000339854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951393 RMS 0.000985220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005855085 RMS 0.000682199 Search for a saddle point. Step number 42 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06496 -0.00043 0.00019 0.00161 0.00260 Eigenvalues --- 0.00511 0.00720 0.00907 0.01188 0.01386 Eigenvalues --- 0.01422 0.01527 0.01632 0.01677 0.01723 Eigenvalues --- 0.01734 0.01896 0.02052 0.02102 0.02191 Eigenvalues --- 0.02249 0.02336 0.02477 0.02597 0.02667 Eigenvalues --- 0.02689 0.02705 0.02728 0.02874 0.03842 Eigenvalues --- 0.04566 0.05771 0.06137 0.06277 0.07212 Eigenvalues --- 0.07378 0.07779 0.08220 0.08411 0.08496 Eigenvalues --- 0.10406 0.10656 0.10836 0.11020 0.11143 Eigenvalues --- 0.11359 0.11747 0.11899 0.12357 0.12644 Eigenvalues --- 0.13308 0.13919 0.14717 0.15426 0.15543 Eigenvalues --- 0.16255 0.16744 0.17066 0.17143 0.17978 Eigenvalues --- 0.18851 0.19072 0.19315 0.19832 0.21038 Eigenvalues --- 0.23212 0.23630 0.24258 0.27195 0.27770 Eigenvalues --- 0.28093 0.28967 0.29590 0.32173 0.32553 Eigenvalues --- 0.33054 0.33219 0.33483 0.33853 0.33865 Eigenvalues --- 0.34637 0.34758 0.34892 0.34970 0.35166 Eigenvalues --- 0.35589 0.35688 0.36046 0.36654 0.38111 Eigenvalues --- 0.38743 0.39136 0.40520 0.41408 0.41631 Eigenvalues --- 0.42928 0.43188 0.43462 0.43699 0.44692 Eigenvalues --- 0.45992 0.46949 0.48115 0.48757 0.53868 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 0.85105 -0.19594 -0.18850 0.12482 -0.12071 D37 D23 D36 D24 D26 1 0.11983 -0.11647 0.11528 0.11384 -0.10549 RFO step: Lambda0=4.540417884D-08 Lambda=-5.25471474D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04804221 RMS(Int)= 0.02675592 Iteration 2 RMS(Cart)= 0.02655472 RMS(Int)= 0.00284394 Iteration 3 RMS(Cart)= 0.00276063 RMS(Int)= 0.00002534 Iteration 4 RMS(Cart)= 0.00002206 RMS(Int)= 0.00001399 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68109 0.00586 0.00000 0.03317 0.03317 2.71426 R2 2.05445 0.00025 0.00000 0.00006 0.00006 2.05452 R3 2.06488 0.00021 0.00000 -0.00041 -0.00041 2.06447 R4 2.06545 0.00010 0.00000 -0.00106 -0.00106 2.06439 R5 2.57252 0.00117 0.00000 0.00278 0.00278 2.57530 R6 2.64001 0.00028 0.00000 0.00133 0.00132 2.64133 R7 2.64263 0.00025 0.00000 0.00041 0.00041 2.64304 R8 2.62816 -0.00043 0.00000 -0.00185 -0.00185 2.62631 R9 2.04246 -0.00006 0.00000 -0.00013 -0.00013 2.04233 R10 2.64317 0.00043 0.00000 0.00107 0.00107 2.64424 R11 2.04724 -0.00048 0.00000 -0.00118 -0.00118 2.04607 R12 2.76667 0.00098 0.00000 0.00616 0.00616 2.77283 R13 2.65360 -0.00010 0.00000 -0.00021 -0.00020 2.65340 R14 2.62437 -0.00425 0.00000 -0.01682 -0.01682 2.60755 R15 2.03926 0.00009 0.00000 0.00086 0.00086 2.04012 R16 4.16929 -0.00022 0.00000 -0.01370 -0.01370 4.15559 R17 2.70094 -0.00222 0.00000 -0.00953 -0.00953 2.69141 R18 2.05171 -0.00088 0.00000 -0.00236 -0.00236 2.04935 R19 4.51346 -0.00033 0.00000 -0.03878 -0.03878 4.47468 R20 2.68883 0.00011 0.00000 0.00105 0.00105 2.68987 R21 2.68765 0.00026 0.00000 0.00169 0.00169 2.68934 R22 2.59595 -0.00016 0.00000 -0.00059 -0.00059 2.59536 R23 2.04366 0.00012 0.00000 0.00082 0.00082 2.04447 R24 2.65299 0.00014 0.00000 0.00027 0.00027 2.65326 R25 2.04198 0.00004 0.00000 0.00009 0.00009 2.04207 R26 2.65213 0.00036 0.00000 0.00104 0.00104 2.65317 R27 2.68501 0.00060 0.00000 0.00282 0.00282 2.68783 R28 2.59549 -0.00023 0.00000 -0.00109 -0.00109 2.59441 R29 2.04187 -0.00007 0.00000 -0.00009 -0.00009 2.04178 R30 2.04815 0.00000 0.00000 0.00006 0.00006 2.04821 R31 2.35299 0.00097 0.00000 0.00193 0.00193 2.35492 R32 2.35371 0.00027 0.00000 0.00070 0.00070 2.35441 R33 2.61397 -0.00007 0.00000 0.00033 0.00033 2.61430 R34 2.04838 0.00023 0.00000 0.00032 0.00032 2.04869 R35 2.04702 -0.00002 0.00000 0.00003 0.00003 2.04704 R36 1.82266 0.00072 0.00000 0.00370 0.00370 1.82636 R37 1.83405 0.00084 0.00000 0.00246 0.00246 1.83651 R38 1.82075 0.00096 0.00000 0.00429 0.00429 1.82504 A1 1.84624 0.00073 0.00000 -0.00006 -0.00006 1.84618 A2 1.94165 0.00027 0.00000 -0.00410 -0.00410 1.93755 A3 1.94255 -0.00015 0.00000 -0.00502 -0.00503 1.93753 A4 1.90993 -0.00040 0.00000 0.00325 0.00325 1.91318 A5 1.90946 -0.00023 0.00000 0.00275 0.00275 1.91220 A6 1.91269 -0.00021 0.00000 0.00329 0.00328 1.91597 A7 2.06504 0.00156 0.00000 0.00462 0.00462 2.06966 A8 2.17503 -0.00034 0.00000 -0.00240 -0.00240 2.17263 A9 2.02478 0.00043 0.00000 0.00278 0.00278 2.02756 A10 2.08337 -0.00009 0.00000 -0.00038 -0.00038 2.08299 A11 2.08991 0.00001 0.00000 0.00029 0.00029 2.09020 A12 2.11225 0.00002 0.00000 -0.00057 -0.00057 2.11167 A13 2.08103 -0.00004 0.00000 0.00028 0.00028 2.08130 A14 2.12645 0.00004 0.00000 -0.00016 -0.00015 2.12630 A15 2.06103 -0.00013 0.00000 0.00187 0.00187 2.06289 A16 2.09563 0.00008 0.00000 -0.00168 -0.00169 2.09395 A17 2.14967 0.00173 0.00000 0.00482 0.00480 2.15447 A18 2.04694 0.00001 0.00000 0.00056 0.00055 2.04750 A19 2.08647 -0.00174 0.00000 -0.00525 -0.00526 2.08120 A20 2.15347 0.00110 0.00000 0.00251 0.00249 2.15597 A21 1.99298 -0.00042 0.00000 -0.00341 -0.00343 1.98955 A22 1.69333 -0.00120 0.00000 -0.00946 -0.00949 1.68384 A23 2.06957 -0.00064 0.00000 -0.00362 -0.00366 2.06590 A24 1.90178 0.00063 0.00000 0.01551 0.01552 1.91730 A25 1.42919 0.00026 0.00000 0.00397 0.00398 1.43318 A26 2.18916 -0.00009 0.00000 0.00261 0.00255 2.19171 A27 2.06779 0.00062 0.00000 0.00792 0.00793 2.07572 A28 1.48928 0.00042 0.00000 0.01030 0.01028 1.49956 A29 2.02294 -0.00052 0.00000 -0.01029 -0.01025 2.01269 A30 1.66841 -0.00021 0.00000 0.00849 0.00846 1.67688 A31 1.63511 -0.00020 0.00000 -0.02238 -0.02238 1.61273 A32 2.16060 0.00000 0.00000 0.00012 0.00011 2.16071 A33 2.08670 -0.00017 0.00000 0.00001 0.00000 2.08670 A34 2.03589 0.00017 0.00000 -0.00013 -0.00014 2.03575 A35 2.12340 -0.00013 0.00000 -0.00019 -0.00019 2.12321 A36 2.09206 -0.00012 0.00000 -0.00213 -0.00213 2.08993 A37 2.06769 0.00025 0.00000 0.00232 0.00232 2.07001 A38 2.09410 0.00007 0.00000 0.00042 0.00042 2.09452 A39 2.10554 -0.00002 0.00000 -0.00027 -0.00027 2.10526 A40 2.08352 -0.00005 0.00000 -0.00015 -0.00015 2.08338 A41 2.09473 0.00000 0.00000 -0.00024 -0.00024 2.09449 A42 2.09521 -0.00050 0.00000 -0.00109 -0.00109 2.09413 A43 2.09323 0.00050 0.00000 0.00132 0.00132 2.09455 A44 2.08693 -0.00003 0.00000 0.00032 0.00032 2.08725 A45 2.08663 0.00004 0.00000 -0.00032 -0.00032 2.08630 A46 2.10963 -0.00001 0.00000 0.00001 0.00001 2.10963 A47 2.13127 -0.00009 0.00000 -0.00019 -0.00019 2.13108 A48 2.07142 0.00005 0.00000 -0.00002 -0.00002 2.07140 A49 2.08050 0.00004 0.00000 0.00021 0.00021 2.08071 A50 2.07621 0.00062 0.00000 0.00165 0.00165 2.07786 A51 2.08274 -0.00135 0.00000 -0.00354 -0.00354 2.07920 A52 2.12423 0.00073 0.00000 0.00189 0.00189 2.12612 A53 2.12390 -0.00003 0.00000 -0.00061 -0.00060 2.12330 A54 2.08278 -0.00034 0.00000 -0.00317 -0.00317 2.07961 A55 2.07650 0.00037 0.00000 0.00378 0.00377 2.08027 A56 2.09568 0.00006 0.00000 0.00028 0.00028 2.09596 A57 2.07680 -0.00004 0.00000 -0.00034 -0.00034 2.07646 A58 2.11070 -0.00001 0.00000 0.00007 0.00007 2.11077 A59 1.67050 -0.00014 0.00000 0.01437 0.01437 1.68487 A60 1.82865 -0.00034 0.00000 -0.00658 -0.00658 1.82207 A61 3.28775 -0.00064 0.00000 -0.01755 -0.01755 3.27020 A62 3.06496 0.00021 0.00000 -0.00156 -0.00156 3.06340 D1 3.13939 -0.00009 0.00000 -0.03279 -0.03279 3.10660 D2 -1.07142 0.00002 0.00000 -0.03112 -0.03113 -1.10254 D3 1.06710 -0.00017 0.00000 -0.03336 -0.03336 1.03374 D4 0.01968 -0.00016 0.00000 -0.00927 -0.00927 0.01041 D5 -3.12692 -0.00012 0.00000 -0.00778 -0.00778 -3.13470 D6 -3.13909 0.00005 0.00000 0.00208 0.00208 -3.13701 D7 0.00542 0.00003 0.00000 0.00313 0.00313 0.00855 D8 0.00767 -0.00000 0.00000 0.00054 0.00054 0.00820 D9 -3.13101 -0.00002 0.00000 0.00159 0.00159 -3.12942 D10 -3.13943 -0.00005 0.00000 -0.00276 -0.00276 3.14099 D11 -0.00032 -0.00000 0.00000 -0.00073 -0.00072 -0.00104 D12 -0.00256 -0.00001 0.00000 -0.00136 -0.00136 -0.00393 D13 3.13655 0.00004 0.00000 0.00067 0.00068 3.13723 D14 -0.00101 0.00000 0.00000 0.00097 0.00098 -0.00003 D15 -3.12944 -0.00002 0.00000 -0.00199 -0.00198 -3.13142 D16 3.13772 0.00002 0.00000 -0.00006 -0.00006 3.13766 D17 0.00929 -0.00000 0.00000 -0.00302 -0.00301 0.00628 D18 3.11588 0.00007 0.00000 0.00821 0.00824 3.12412 D19 -0.01040 0.00001 0.00000 -0.00161 -0.00161 -0.01202 D20 -0.03914 0.00008 0.00000 0.01125 0.01127 -0.02786 D21 3.11776 0.00003 0.00000 0.00144 0.00142 3.11919 D22 -0.40582 -0.00017 0.00000 -0.03386 -0.03386 -0.43968 D23 3.12806 -0.00007 0.00000 -0.02029 -0.02028 3.10778 D24 1.65800 0.00020 0.00000 -0.02024 -0.02025 1.63775 D25 2.72013 -0.00010 0.00000 -0.02378 -0.02378 2.69635 D26 -0.02917 -0.00000 0.00000 -0.01021 -0.01020 -0.03938 D27 -1.49923 0.00027 0.00000 -0.01016 -0.01017 -1.50941 D28 0.01565 -0.00003 0.00000 0.00076 0.00076 0.01640 D29 -3.12696 -0.00010 0.00000 -0.00253 -0.00254 -3.12949 D30 -3.11121 -0.00011 0.00000 -0.00878 -0.00875 -3.11997 D31 0.02937 -0.00019 0.00000 -0.01207 -0.01204 0.01732 D32 -2.98316 -0.00025 0.00000 -0.01272 -0.01272 -2.99588 D33 0.24941 -0.00025 0.00000 -0.01556 -0.01556 0.23385 D34 -1.35044 -0.00021 0.00000 0.00490 0.00491 -1.34553 D35 -0.24994 -0.00029 0.00000 -0.02672 -0.02671 -0.27665 D36 2.98263 -0.00029 0.00000 -0.02956 -0.02956 2.95307 D37 1.38278 -0.00025 0.00000 -0.00910 -0.00908 1.37370 D38 1.33810 0.00014 0.00000 -0.01473 -0.01475 1.32335 D39 -1.71252 0.00014 0.00000 -0.01757 -0.01759 -1.73011 D40 2.97082 0.00019 0.00000 0.00289 0.00288 2.97370 D41 -2.66310 -0.00043 0.00000 -0.18715 -0.18714 -2.85024 D42 -0.41261 0.00045 0.00000 -0.18264 -0.18269 -0.59530 D43 1.63835 -0.00014 0.00000 -0.18494 -0.18490 1.45345 D44 0.00040 0.00004 0.00000 -0.01060 -0.01059 -0.01019 D45 -3.14093 0.00010 0.00000 -0.00402 -0.00401 3.13825 D46 3.05309 0.00010 0.00000 -0.00700 -0.00701 3.04608 D47 -0.08823 0.00015 0.00000 -0.00042 -0.00044 -0.08867 D48 -1.53965 -0.00031 0.00000 -0.02949 -0.02949 -1.56914 D49 1.60220 -0.00026 0.00000 -0.02291 -0.02291 1.57929 D50 2.09646 0.00020 0.00000 0.40401 0.40394 2.50040 D51 -1.99861 0.00012 0.00000 0.40682 0.40692 -1.59169 D52 0.03003 -0.00044 0.00000 0.39538 0.39535 0.42538 D53 3.12920 0.00008 0.00000 0.00630 0.00630 3.13550 D54 -0.02156 0.00010 0.00000 0.00599 0.00599 -0.01557 D55 -0.01265 0.00003 0.00000 -0.00010 -0.00010 -0.01275 D56 3.11977 0.00005 0.00000 -0.00041 -0.00041 3.11936 D57 -3.13184 -0.00006 0.00000 -0.00517 -0.00517 -3.13700 D58 0.00724 -0.00004 0.00000 -0.00432 -0.00432 0.00292 D59 0.01000 -0.00001 0.00000 0.00095 0.00095 0.01095 D60 -3.13411 0.00001 0.00000 0.00180 0.00180 -3.13231 D61 0.00731 -0.00003 0.00000 -0.00105 -0.00105 0.00626 D62 3.14060 0.00000 0.00000 -0.00057 -0.00057 3.14003 D63 -3.12524 -0.00005 0.00000 -0.00072 -0.00072 -3.12596 D64 0.00805 -0.00002 0.00000 -0.00024 -0.00024 0.00782 D65 0.00126 0.00002 0.00000 0.00139 0.00139 0.00265 D66 3.13767 0.00002 0.00000 0.00051 0.00052 3.13819 D67 -3.13214 -0.00002 0.00000 0.00091 0.00091 -3.13122 D68 0.00427 -0.00001 0.00000 0.00004 0.00004 0.00432 D69 -0.00388 0.00000 0.00000 -0.00056 -0.00056 -0.00444 D70 3.13763 -0.00002 0.00000 -0.00164 -0.00164 3.13599 D71 -3.14030 0.00000 0.00000 0.00032 0.00032 -3.13998 D72 0.00122 -0.00002 0.00000 -0.00076 -0.00076 0.00045 D73 -3.13849 -0.00009 0.00000 0.00139 0.00139 -3.13710 D74 0.00195 0.00010 0.00000 0.00686 0.00686 0.00881 D75 -0.00208 -0.00009 0.00000 0.00051 0.00051 -0.00157 D76 3.13836 0.00011 0.00000 0.00599 0.00599 -3.13884 D77 -0.00202 -0.00001 0.00000 -0.00063 -0.00063 -0.00264 D78 -3.14108 -0.00002 0.00000 -0.00148 -0.00148 3.14063 D79 3.13966 0.00001 0.00000 0.00047 0.00047 3.14013 D80 0.00060 -0.00000 0.00000 -0.00038 -0.00038 0.00022 D81 -0.00942 0.00003 0.00000 0.00071 0.00072 -0.00870 D82 3.13471 -0.00003 0.00000 -0.00136 -0.00136 3.13334 D83 3.13319 0.00010 0.00000 0.00400 0.00401 3.13720 D84 -0.00588 0.00005 0.00000 0.00192 0.00193 -0.00394 Item Value Threshold Converged? Maximum Force 0.005855 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.669704 0.001800 NO RMS Displacement 0.065510 0.001200 NO Predicted change in Energy=-4.081877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.047615 -0.994536 -0.277586 2 8 0 -6.331006 -0.002651 0.474521 3 6 0 -4.983973 0.102978 0.296907 4 6 0 -4.237715 -0.685095 -0.583830 5 6 0 -2.864287 -0.497094 -0.683108 6 6 0 -2.194455 0.466857 0.078528 7 6 0 -0.744116 0.680952 0.017655 8 6 0 0.154935 -0.294188 -0.362891 9 6 0 1.573012 -0.192027 -0.278889 10 6 0 2.256632 0.957786 0.207650 11 6 0 3.627485 1.005986 0.276049 12 6 0 4.390745 -0.093963 -0.146907 13 6 0 3.752828 -1.242144 -0.642837 14 6 0 2.381954 -1.282358 -0.705628 15 1 0 1.895842 -2.171424 -1.090359 16 1 0 4.347753 -2.082203 -0.971106 17 7 0 5.810542 -0.041943 -0.079743 18 8 0 6.471033 -1.026246 -0.464243 19 8 0 6.359446 0.983906 0.365915 20 1 0 4.129432 1.888144 0.646959 21 1 0 1.691409 1.823682 0.525817 22 1 0 -0.217782 -1.194075 -0.839712 23 1 0 -0.392513 1.486110 0.645031 24 6 0 -2.968520 1.255599 0.944699 25 6 0 -4.335757 1.079169 1.060485 26 1 0 -4.920603 1.689260 1.738107 27 1 0 -2.481611 2.019325 1.540487 28 1 0 -2.312461 -1.114897 -1.380328 29 1 0 -4.712984 -1.439410 -1.194694 30 1 0 -8.082391 -0.921861 0.047942 31 1 0 -6.985420 -0.793831 -1.349657 32 1 0 -6.667285 -1.996622 -0.066460 33 8 0 -0.792648 2.281260 -1.489811 34 1 0 0.141532 2.232045 -1.732606 35 1 0 -0.160571 -1.192639 1.805102 36 8 0 -0.158881 -1.621180 2.677352 37 1 0 -0.112256 -2.565591 2.480811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436324 0.000000 3 C 2.406905 1.362791 0.000000 4 C 2.843427 2.442888 1.397733 0.000000 5 C 4.232272 3.688186 2.411138 1.389785 0.000000 6 C 5.080909 4.181901 2.821614 2.437339 1.399273 7 C 6.529052 5.647068 4.288173 3.799092 2.524676 8 C 7.237021 6.546272 5.196292 4.415540 3.042928 9 C 8.657900 7.942102 6.588826 5.839576 4.466104 10 C 9.519244 8.645298 7.291435 6.745519 5.397586 11 C 10.875034 10.011408 8.658700 8.090767 6.732187 12 C 11.474502 10.740133 9.387284 8.659715 7.285981 13 C 10.809454 10.220985 8.889554 8.010154 6.659050 14 C 9.443666 8.885160 7.561820 6.647674 5.304733 15 H 9.057101 8.650633 7.377620 6.331372 5.062417 16 H 11.468147 10.974983 9.667678 8.707017 7.389793 17 N 12.894913 12.154256 10.802057 10.081430 8.707691 18 O 13.519973 12.877159 11.535669 10.714848 9.352866 19 O 13.567520 12.729204 11.377783 10.769744 9.400588 20 H 11.579766 10.631349 9.293197 8.839997 7.508032 21 H 9.217285 8.227835 6.897388 6.532977 5.253749 22 H 6.855831 6.365391 5.068613 4.060099 2.741223 23 H 7.162067 6.124637 4.807884 4.583645 3.436091 24 C 4.816233 3.620853 2.410441 2.777328 2.394276 25 C 3.666723 2.344079 1.398637 2.413713 2.773075 26 H 3.973658 2.539380 2.144147 3.390471 3.856276 27 H 5.765165 4.476886 3.388317 3.861412 3.379819 28 H 4.863354 4.563579 3.381318 2.127379 1.082732 29 H 2.547450 2.732865 2.162700 1.080753 2.137138 30 H 1.087204 2.023429 3.272991 3.903425 5.286158 31 H 1.092469 2.093286 2.742486 2.854505 4.185221 32 H 1.092429 2.093243 2.715492 2.809019 4.134203 33 O 7.164142 6.304621 5.050196 4.635574 3.558329 34 H 8.013223 7.194375 5.909540 5.385833 4.193399 35 H 7.197792 6.423456 5.217134 4.752652 3.739660 36 O 7.521901 6.750350 5.649846 5.305511 4.458194 37 H 7.627330 7.019025 5.968612 5.472449 4.675762 6 7 8 9 10 6 C 0.000000 7 C 1.467320 0.000000 8 C 2.508720 1.379857 0.000000 9 C 3.841313 2.493814 1.424232 0.000000 10 C 4.479940 3.019473 2.511988 1.423420 0.000000 11 C 5.850185 4.391277 3.762619 2.442141 1.373405 12 C 6.612882 5.195611 4.246037 2.822527 2.405479 13 C 6.229867 4.935287 3.731197 2.446795 2.793139 14 C 4.961671 3.761653 2.460399 1.423136 2.422401 15 H 5.005733 4.041426 2.661576 2.163497 3.406898 16 H 7.099291 5.877057 4.598549 3.427991 3.873472 17 N 8.022713 6.595120 5.668307 4.244861 3.703017 18 O 8.809917 7.430015 6.359188 4.972010 4.706272 19 O 8.574331 7.118543 6.376570 4.970768 4.105948 20 H 6.506514 5.060119 4.645320 3.423388 2.136806 21 H 4.140167 2.737854 2.763319 2.173626 1.081889 22 H 2.740274 2.127870 1.084469 2.127337 3.442411 23 H 2.146345 1.079586 2.117798 2.744643 2.736494 24 C 1.404116 2.477419 3.723923 4.921209 5.285276 25 C 2.433996 3.761111 4.906977 6.190591 6.648432 26 H 3.417653 4.628141 5.840320 7.055108 7.374961 27 H 2.151729 2.670047 3.990810 4.963887 5.035302 28 H 2.155025 2.763898 2.792271 4.142675 5.262536 29 H 3.405574 4.660219 5.069523 6.473670 7.502577 30 H 6.049567 7.511339 8.271414 9.688461 10.509708 31 H 5.155811 6.557317 7.225511 8.646125 9.534615 32 H 5.108421 6.500801 7.037673 8.438258 9.404252 33 O 2.777914 2.199044 2.966613 3.630403 3.732434 34 H 3.442809 2.500736 2.873701 3.168368 3.140378 35 H 3.141922 2.654399 2.367900 2.889560 3.608192 36 O 3.906066 3.565992 3.332036 3.712316 4.311055 37 H 4.393434 4.123885 3.649288 4.011220 4.815920 11 12 13 14 15 11 C 0.000000 12 C 1.404045 0.000000 13 C 2.431902 1.403996 0.000000 14 C 2.784162 2.399937 1.372901 0.000000 15 H 3.868022 3.380901 2.124202 1.083864 0.000000 16 H 3.407505 2.152731 1.080461 2.138831 2.456430 17 N 2.447546 1.422336 2.447804 3.699403 4.569564 18 O 3.572640 2.301619 2.732607 4.104196 4.757712 19 O 2.733527 2.302296 3.573140 4.701553 5.656907 20 H 1.080614 2.151105 3.406480 3.864615 4.948463 21 H 2.116460 3.378807 3.874853 3.411861 4.314475 22 H 4.568508 4.788397 3.975778 2.604687 2.342102 23 H 4.065348 5.099349 5.126971 4.145644 4.650345 24 C 6.634507 7.561197 7.344080 6.147551 6.288718 25 C 8.002120 8.887400 8.585745 7.336457 7.350191 26 H 8.699097 9.666146 9.459939 8.254071 8.328807 27 H 6.320342 7.385294 7.366975 6.292886 6.606499 28 H 6.521095 6.891778 6.111286 4.745608 4.348580 29 H 8.815128 9.262072 8.486073 7.113508 6.650061 30 H 11.869702 12.502100 11.859687 10.497635 10.120389 31 H 10.886506 11.460958 10.770820 9.402187 8.991208 32 H 10.729179 11.220812 10.463280 9.099859 8.625896 33 O 4.927694 5.857699 5.813183 4.836570 5.216698 34 H 4.205923 5.097114 5.128260 4.292459 4.783370 35 H 4.639109 5.072663 4.616227 3.574388 3.683823 36 O 5.196617 5.568477 5.144783 4.244431 4.326696 37 H 5.621638 5.769825 5.142721 4.245135 4.115955 16 17 18 19 20 16 H 0.000000 17 N 2.664009 0.000000 18 O 2.424928 1.246170 0.000000 19 O 3.903275 1.245902 2.177687 0.000000 20 H 4.292954 2.660726 3.900196 2.422724 0.000000 21 H 4.955086 4.562293 5.652177 4.745667 2.441881 22 H 4.652971 6.184307 6.701446 7.032571 5.532497 23 H 6.149381 6.429475 7.392610 6.776361 4.539782 24 C 8.266746 8.933366 9.813108 9.349853 7.132298 25 C 9.461764 10.271534 11.115047 10.718156 8.513804 26 H 10.366590 11.020849 11.916110 11.385075 9.117746 27 H 8.352895 8.696768 9.666658 8.978641 6.672443 28 H 6.742521 8.296140 8.831582 9.091551 7.390949 29 H 9.086260 10.674298 11.215458 11.441445 9.625623 30 H 12.525707 13.921356 14.562808 14.570508 12.545260 31 H 11.412450 12.880787 13.487553 13.571624 11.606868 32 H 11.052456 12.630009 13.180109 13.370348 11.496498 33 O 6.762587 7.140566 8.046891 7.501952 5.380260 34 H 6.073295 6.327769 7.231029 6.680127 4.656602 35 H 5.368766 6.366391 7.011119 7.022765 5.407092 36 O 5.816660 6.762365 7.360660 7.390385 5.901481 37 H 5.660485 6.928549 7.374458 7.678193 6.417997 21 22 23 24 25 21 H 0.000000 22 H 3.823158 0.000000 23 H 2.114450 3.068939 0.000000 24 C 4.713080 4.092871 2.603602 0.000000 25 C 6.096467 5.073077 3.985897 1.383428 0.000000 26 H 6.723572 6.088949 4.662583 2.151322 1.083249 27 H 4.299062 4.595238 2.334628 1.084121 2.133577 28 H 5.319738 2.164767 3.814907 3.384585 3.855544 29 H 7.390818 4.515866 5.532606 3.857880 3.401672 30 H 10.163343 7.919224 8.080164 5.630025 4.366535 31 H 9.255060 6.798615 7.255572 5.059617 4.041983 32 H 9.209414 6.545082 7.211686 5.027948 4.020761 33 O 3.231513 3.582046 2.312990 3.422461 4.527986 34 H 2.769360 3.558745 2.548487 4.218274 5.401537 35 H 3.763588 2.645434 2.928355 3.823446 4.811210 36 O 4.463155 3.543392 3.720237 4.378586 5.229956 37 H 5.132342 3.594172 4.457008 5.011924 5.756697 26 27 28 29 30 26 H 0.000000 27 H 2.469145 0.000000 28 H 4.938657 4.287553 0.000000 29 H 4.293368 4.941972 2.429461 0.000000 30 H 4.435258 6.499769 5.947210 3.628348 0.000000 31 H 4.468053 6.045748 4.684076 2.367436 1.781298 32 H 4.460167 6.019134 4.633377 2.324369 1.780653 33 O 5.273512 3.479067 3.722324 5.412902 8.109563 34 H 6.161630 4.199913 4.165117 6.110259 8.986122 35 H 5.564866 3.971645 3.844950 5.457484 8.118877 36 O 5.874964 4.465514 4.621579 5.980438 8.377640 37 H 6.463402 5.245904 4.674806 5.995358 8.493747 31 32 33 34 35 31 H 0.000000 32 H 1.787320 0.000000 33 O 6.915652 7.405239 0.000000 34 H 7.752162 8.186432 0.966470 0.000000 35 H 7.529284 6.818098 4.829487 4.933063 0.000000 36 O 7.968874 7.073103 5.744210 5.863900 0.971838 37 H 8.065482 7.055546 6.302439 6.390197 1.530985 36 37 36 O 0.000000 37 H 0.965771 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.987263 -0.888899 -0.719008 2 8 0 -6.292358 -0.090535 0.251945 3 6 0 -4.941613 0.048023 0.135795 4 6 0 -4.171466 -0.527236 -0.878901 5 6 0 -2.796514 -0.325804 -0.899767 6 6 0 -2.148532 0.443341 0.073116 7 6 0 -0.697721 0.661482 0.097390 8 6 0 0.213218 -0.207541 -0.467405 9 6 0 1.628475 -0.130581 -0.327535 10 6 0 2.296585 0.880763 0.418747 11 6 0 3.665170 0.908699 0.530265 12 6 0 4.441762 -0.072233 -0.106931 13 6 0 3.819570 -1.080034 -0.860867 14 6 0 2.450802 -1.101427 -0.965148 15 1 0 1.976882 -1.881656 -1.549446 16 1 0 4.424804 -1.828069 -1.352326 17 7 0 5.859295 -0.040437 0.005449 18 8 0 6.531873 -0.916841 -0.571176 19 8 0 6.394092 0.859478 0.681035 20 1 0 4.155283 1.685212 1.099953 21 1 0 1.721224 1.656147 0.906828 22 1 0 -0.145017 -0.978221 -1.141045 23 1 0 -0.364084 1.306466 0.896257 24 6 0 -2.946115 1.022562 1.073070 25 6 0 -4.315322 0.828734 1.112747 26 1 0 -4.918554 1.275028 1.894002 27 1 0 -2.476313 1.633766 1.835327 28 1 0 -2.225781 -0.775177 -1.702658 29 1 0 -4.629282 -1.125955 -1.653478 30 1 0 -8.030027 -0.887282 -0.411354 31 1 0 -6.898920 -0.455630 -1.717988 32 1 0 -6.609554 -1.913931 -0.725951 33 8 0 -0.713074 2.556368 -1.018391 34 1 0 0.226999 2.559566 -1.242703 35 1 0 -0.153749 -1.563489 1.438820 36 8 0 -0.172619 -2.174790 2.194084 37 1 0 -0.118509 -3.052232 1.794231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8962626 0.0962908 0.0941295 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.0372848587 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.08D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.26D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002562 -0.000328 -0.000218 Ang= -0.30 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= 26910075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2003. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2794 37. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2880 1027. Error on total polarization charges = 0.02487 SCF Done: E(RB3LYP) = -1012.42235610 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002435313 0.002277405 0.001728741 2 8 -0.001964004 -0.002317978 -0.001503909 3 6 -0.000434457 -0.000567923 -0.000654638 4 6 -0.000312615 0.000177828 0.000136559 5 6 0.000815023 0.000105586 0.000479000 6 6 0.000258817 0.000587742 -0.000779651 7 6 -0.002376592 0.002076257 0.001377106 8 6 0.000325420 -0.002494339 -0.000985942 9 6 0.001975373 0.000284194 0.000141998 10 6 -0.000230551 -0.000116457 -0.000058406 11 6 0.000248987 0.000095320 0.000040961 12 6 0.000109321 0.000055543 -0.000115170 13 6 0.000314284 0.000072629 -0.000022159 14 6 -0.000208541 0.000143375 0.000195706 15 1 -0.000019002 0.000014894 0.000026950 16 1 0.000010969 -0.000020980 -0.000008443 17 7 0.000219904 -0.000408640 0.000457097 18 8 -0.000390174 0.000536565 0.000019987 19 8 -0.000243560 -0.000224470 -0.000331847 20 1 0.000036089 -0.000027828 0.000005811 21 1 0.000149674 -0.000072807 0.000050433 22 1 -0.000585867 -0.000138904 -0.000178486 23 1 -0.000250136 -0.000042965 0.000223473 24 6 0.000106427 -0.000133135 -0.000248121 25 6 -0.000260815 0.000022384 0.000165816 26 1 -0.000001954 0.000017108 0.000005015 27 1 -0.000061496 0.000055420 0.000108132 28 1 0.000001016 -0.000072891 -0.000169460 29 1 -0.000043822 0.000011550 -0.000044439 30 1 0.000235277 0.000332884 0.000088511 31 1 0.000168017 0.000052334 0.000110599 32 1 -0.000087401 0.000149309 0.000083314 33 8 0.000724794 -0.000361533 -0.000224317 34 1 -0.000983364 0.000095822 0.000070869 35 1 0.000650125 0.000018546 -0.000142419 36 8 -0.000271099 -0.001253196 -0.000457281 37 1 -0.000059382 0.001071355 0.000408610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494339 RMS 0.000732605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004366691 RMS 0.000494744 Search for a saddle point. Step number 43 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06496 -0.00041 0.00029 0.00164 0.00260 Eigenvalues --- 0.00511 0.00723 0.00913 0.01190 0.01386 Eigenvalues --- 0.01422 0.01527 0.01633 0.01677 0.01723 Eigenvalues --- 0.01734 0.01896 0.02052 0.02102 0.02191 Eigenvalues --- 0.02249 0.02336 0.02477 0.02598 0.02667 Eigenvalues --- 0.02690 0.02705 0.02729 0.02875 0.03844 Eigenvalues --- 0.04568 0.05771 0.06137 0.06272 0.07217 Eigenvalues --- 0.07379 0.07780 0.08221 0.08411 0.08496 Eigenvalues --- 0.10406 0.10658 0.10842 0.11028 0.11144 Eigenvalues --- 0.11363 0.11747 0.11896 0.12345 0.12644 Eigenvalues --- 0.13293 0.13920 0.14717 0.15438 0.15548 Eigenvalues --- 0.16257 0.16744 0.17070 0.17154 0.17979 Eigenvalues --- 0.18850 0.19072 0.19315 0.19833 0.21038 Eigenvalues --- 0.23220 0.23637 0.24272 0.27194 0.27784 Eigenvalues --- 0.28113 0.28982 0.29593 0.32176 0.32561 Eigenvalues --- 0.33058 0.33221 0.33483 0.33853 0.33866 Eigenvalues --- 0.34637 0.34758 0.34895 0.34971 0.35167 Eigenvalues --- 0.35593 0.35689 0.36046 0.36655 0.38134 Eigenvalues --- 0.38753 0.39142 0.40521 0.41408 0.41640 Eigenvalues --- 0.42929 0.43192 0.43463 0.43697 0.44697 Eigenvalues --- 0.45989 0.46954 0.48116 0.48758 0.53871 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 0.85118 -0.19594 -0.18871 0.12472 -0.12065 D37 D23 D36 D24 D26 1 0.11982 -0.11621 0.11531 0.11383 -0.10532 RFO step: Lambda0=2.256904404D-06 Lambda=-5.12183819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05053384 RMS(Int)= 0.02875420 Iteration 2 RMS(Cart)= 0.02610700 RMS(Int)= 0.00407538 Iteration 3 RMS(Cart)= 0.00388066 RMS(Int)= 0.00007076 Iteration 4 RMS(Cart)= 0.00006838 RMS(Int)= 0.00001576 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71426 -0.00437 0.00000 -0.02762 -0.02762 2.68664 R2 2.05452 -0.00017 0.00000 0.00006 0.00006 2.05458 R3 2.06447 -0.00010 0.00000 0.00063 0.00063 2.06509 R4 2.06439 -0.00015 0.00000 0.00070 0.00070 2.06509 R5 2.57530 -0.00075 0.00000 -0.00160 -0.00160 2.57370 R6 2.64133 -0.00016 0.00000 -0.00129 -0.00129 2.64005 R7 2.64304 -0.00015 0.00000 0.00013 0.00013 2.64317 R8 2.62631 0.00030 0.00000 0.00177 0.00177 2.62808 R9 2.04233 0.00004 0.00000 -0.00003 -0.00003 2.04230 R10 2.64424 -0.00047 0.00000 -0.00227 -0.00227 2.64198 R11 2.04607 0.00015 0.00000 -0.00024 -0.00024 2.04582 R12 2.77283 -0.00096 0.00000 -0.00341 -0.00341 2.76943 R13 2.65340 -0.00005 0.00000 0.00001 0.00001 2.65341 R14 2.60755 0.00331 0.00000 0.01230 0.01230 2.61985 R15 2.04012 0.00002 0.00000 0.00065 0.00065 2.04078 R16 4.15559 -0.00008 0.00000 -0.00354 -0.00354 4.15205 R17 2.69141 0.00201 0.00000 0.00921 0.00921 2.70062 R18 2.04935 0.00040 0.00000 0.00085 0.00085 2.05020 R19 4.47468 -0.00016 0.00000 -0.06376 -0.06376 4.41093 R20 2.68987 0.00000 0.00000 -0.00049 -0.00049 2.68939 R21 2.68934 -0.00018 0.00000 -0.00135 -0.00135 2.68798 R22 2.59536 0.00013 0.00000 0.00065 0.00065 2.59600 R23 2.04447 -0.00012 0.00000 -0.00093 -0.00093 2.04354 R24 2.65326 -0.00015 0.00000 -0.00052 -0.00052 2.65274 R25 2.04207 -0.00000 0.00000 -0.00011 -0.00011 2.04195 R26 2.65317 -0.00014 0.00000 -0.00047 -0.00047 2.65270 R27 2.68783 -0.00041 0.00000 -0.00021 -0.00021 2.68762 R28 2.59441 0.00018 0.00000 0.00088 0.00088 2.59528 R29 2.04178 0.00002 0.00000 0.00004 0.00004 2.04181 R30 2.04821 -0.00001 0.00000 -0.00007 -0.00007 2.04813 R31 2.35492 -0.00064 0.00000 -0.00216 -0.00216 2.35276 R32 2.35441 -0.00041 0.00000 0.00152 0.00152 2.35594 R33 2.61430 -0.00004 0.00000 -0.00071 -0.00071 2.61359 R34 2.04869 0.00007 0.00000 0.00026 0.00026 2.04895 R35 2.04704 0.00001 0.00000 -0.00002 -0.00002 2.04702 R36 1.82636 -0.00098 0.00000 -0.00447 -0.00447 1.82190 R37 1.83651 0.00004 0.00000 -0.00066 -0.00066 1.83585 R38 1.82504 -0.00114 0.00000 -0.00517 -0.00517 1.81987 A1 1.84618 -0.00052 0.00000 0.00061 0.00061 1.84678 A2 1.93755 -0.00013 0.00000 0.00538 0.00538 1.94292 A3 1.93753 0.00006 0.00000 0.00288 0.00288 1.94040 A4 1.91318 0.00023 0.00000 -0.00447 -0.00447 1.90871 A5 1.91220 0.00021 0.00000 -0.00147 -0.00147 1.91073 A6 1.91597 0.00015 0.00000 -0.00298 -0.00299 1.91298 A7 2.06966 -0.00127 0.00000 -0.00437 -0.00437 2.06529 A8 2.17263 0.00024 0.00000 0.00172 0.00171 2.17434 A9 2.02756 -0.00037 0.00000 -0.00281 -0.00282 2.02475 A10 2.08299 0.00012 0.00000 0.00111 0.00111 2.08409 A11 2.09020 -0.00001 0.00000 -0.00098 -0.00098 2.08923 A12 2.11167 -0.00002 0.00000 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2.08098 A50 2.07786 -0.00004 0.00000 0.00127 0.00126 2.07912 A51 2.07920 -0.00007 0.00000 -0.00344 -0.00345 2.07575 A52 2.12612 0.00011 0.00000 0.00220 0.00219 2.12830 A53 2.12330 0.00003 0.00000 -0.00013 -0.00013 2.12317 A54 2.07961 0.00010 0.00000 -0.00158 -0.00158 2.07803 A55 2.08027 -0.00013 0.00000 0.00169 0.00169 2.08196 A56 2.09596 -0.00015 0.00000 -0.00066 -0.00066 2.09531 A57 2.07646 0.00008 0.00000 0.00010 0.00010 2.07655 A58 2.11077 0.00007 0.00000 0.00056 0.00056 2.11132 A59 1.68487 0.00028 0.00000 0.02067 0.02067 1.70554 A60 1.82207 0.00033 0.00000 0.00580 0.00580 1.82787 A61 3.27020 -0.00061 0.00000 -0.00108 -0.00108 3.26913 A62 3.06340 0.00006 0.00000 0.01789 0.01789 3.08129 D1 3.10660 0.00024 0.00000 0.07695 0.07695 -3.09963 D2 -1.10254 0.00013 0.00000 0.07484 0.07483 -1.02771 D3 1.03374 0.00027 0.00000 0.07681 0.07681 1.11055 D4 0.01041 0.00015 0.00000 -0.03424 -0.03424 -0.02383 D5 -3.13470 0.00014 0.00000 -0.03066 -0.03066 3.11782 D6 -3.13701 -0.00000 0.00000 0.00239 0.00239 -3.13462 D7 0.00855 0.00001 0.00000 0.00145 0.00145 0.01000 D8 0.00820 0.00001 0.00000 -0.00129 -0.00130 0.00691 D9 -3.12942 0.00002 0.00000 -0.00223 -0.00223 -3.13165 D10 3.14099 0.00002 0.00000 -0.00213 -0.00213 3.13887 D11 -0.00104 0.00001 0.00000 -0.00249 -0.00249 -0.00353 D12 -0.00393 0.00001 0.00000 0.00126 0.00126 -0.00267 D13 3.13723 0.00000 0.00000 0.00090 0.00090 3.13812 D14 -0.00003 -0.00004 0.00000 0.00041 0.00041 0.00037 D15 -3.13142 0.00002 0.00000 0.00631 0.00630 -3.12511 D16 3.13766 -0.00005 0.00000 0.00133 0.00133 3.13899 D17 0.00628 0.00001 0.00000 0.00723 0.00723 0.01350 D18 3.12412 -0.00002 0.00000 -0.00142 -0.00142 3.12270 D19 -0.01202 0.00005 0.00000 0.00051 0.00051 -0.01150 D20 -0.02786 -0.00008 0.00000 -0.00747 -0.00748 -0.03534 D21 3.11919 -0.00001 0.00000 -0.00553 -0.00554 3.11365 D22 -0.43968 0.00030 0.00000 0.03647 0.03647 -0.40321 D23 3.10778 0.00007 0.00000 0.03875 0.03874 -3.13667 D24 1.63775 -0.00001 0.00000 0.02598 0.02598 1.66372 D25 2.69635 0.00023 0.00000 0.03450 0.03450 2.73086 D26 -0.03938 -0.00001 0.00000 0.03678 0.03677 -0.00260 D27 -1.50941 -0.00008 0.00000 0.02401 0.02401 -1.48540 D28 0.01640 -0.00003 0.00000 -0.00055 -0.00055 0.01585 D29 -3.12949 -0.00004 0.00000 -0.00363 -0.00362 -3.13311 D30 -3.11997 0.00004 0.00000 0.00131 0.00131 -3.11866 D31 0.01732 0.00003 0.00000 -0.00177 -0.00177 0.01556 D32 -2.99588 -0.00018 0.00000 -0.00695 -0.00690 -3.00278 D33 0.23385 -0.00011 0.00000 0.01444 0.01443 0.24828 D34 -1.34553 -0.00026 0.00000 0.00651 0.00648 -1.33904 D35 -0.27665 -0.00001 0.00000 -0.01052 -0.01047 -0.28713 D36 2.95307 0.00005 0.00000 0.01088 0.01086 2.96393 D37 1.37370 -0.00009 0.00000 0.00294 0.00291 1.37661 D38 1.32335 0.00037 0.00000 0.00128 0.00133 1.32468 D39 -1.73011 0.00043 0.00000 0.02268 0.02266 -1.70745 D40 2.97370 0.00029 0.00000 0.01475 0.01471 2.98841 D41 -2.85024 0.00002 0.00000 0.02868 0.02867 -2.82157 D42 -0.59530 -0.00003 0.00000 0.02609 0.02612 -0.56918 D43 1.45345 0.00020 0.00000 0.03177 0.03175 1.48520 D44 -0.01019 0.00018 0.00000 -0.00543 -0.00541 -0.01560 D45 3.13825 0.00013 0.00000 -0.00770 -0.00768 3.13057 D46 3.04608 0.00008 0.00000 -0.02652 -0.02653 3.01955 D47 -0.08867 0.00004 0.00000 -0.02879 -0.02880 -0.11747 D48 -1.56914 -0.00022 0.00000 -0.03605 -0.03606 -1.60520 D49 1.57929 -0.00026 0.00000 -0.03832 -0.03833 1.54096 D50 2.50040 -0.00004 0.00000 0.42394 0.42394 2.92435 D51 -1.59169 -0.00020 0.00000 0.41752 0.41753 -1.17417 D52 0.42538 0.00024 0.00000 0.42455 0.42453 0.84992 D53 3.13550 -0.00001 0.00000 -0.00089 -0.00089 3.13461 D54 -0.01557 0.00001 0.00000 0.00065 0.00065 -0.01493 D55 -0.01275 0.00003 0.00000 0.00132 0.00132 -0.01143 D56 3.11936 0.00005 0.00000 0.00286 0.00286 3.12222 D57 -3.13700 0.00000 0.00000 0.00083 0.00083 -3.13617 D58 0.00292 0.00001 0.00000 0.00020 0.00020 0.00312 D59 0.01095 -0.00004 0.00000 -0.00127 -0.00128 0.00968 D60 -3.13231 -0.00003 0.00000 -0.00190 -0.00190 -3.13421 D61 0.00626 -0.00001 0.00000 -0.00064 -0.00064 0.00562 D62 3.14003 0.00000 0.00000 -0.00073 -0.00073 3.13930 D63 -3.12596 -0.00003 0.00000 -0.00218 -0.00218 -3.12814 D64 0.00782 -0.00002 0.00000 -0.00227 -0.00227 0.00555 D65 0.00265 -0.00000 0.00000 -0.00016 -0.00016 0.00249 D66 3.13819 -0.00000 0.00000 0.00096 0.00096 3.13914 D67 -3.13122 -0.00002 0.00000 -0.00008 -0.00008 -3.13130 D68 0.00432 -0.00001 0.00000 0.00104 0.00104 0.00535 D69 -0.00444 -0.00000 0.00000 0.00021 0.00021 -0.00423 D70 3.13599 0.00001 0.00000 0.00084 0.00085 3.13683 D71 -3.13998 -0.00001 0.00000 -0.00090 -0.00090 -3.14088 D72 0.00045 0.00001 0.00000 -0.00027 -0.00027 0.00018 D73 -3.13710 0.00018 0.00000 -0.00148 -0.00148 -3.13858 D74 0.00881 -0.00023 0.00000 -0.01043 -0.01043 -0.00162 D75 -0.00157 0.00019 0.00000 -0.00036 -0.00036 -0.00192 D76 -3.13884 -0.00022 0.00000 -0.00931 -0.00931 3.13504 D77 -0.00264 0.00003 0.00000 0.00054 0.00054 -0.00210 D78 3.14063 0.00002 0.00000 0.00117 0.00117 -3.14139 D79 3.14013 0.00001 0.00000 -0.00010 -0.00010 3.14003 D80 0.00022 0.00000 0.00000 0.00053 0.00053 0.00075 D81 -0.00870 0.00000 0.00000 -0.00033 -0.00033 -0.00903 D82 3.13334 0.00001 0.00000 0.00004 0.00004 3.13339 D83 3.13720 0.00002 0.00000 0.00276 0.00276 3.13996 D84 -0.00394 0.00002 0.00000 0.00313 0.00313 -0.00081 Item Value Threshold Converged? Maximum Force 0.004367 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.762031 0.001800 NO RMS Displacement 0.068840 0.001200 NO Predicted change in Energy=-3.589575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.057300 -0.954325 -0.284044 2 8 0 -6.346704 0.018972 0.470274 3 6 0 -4.999480 0.115161 0.295267 4 6 0 -4.250884 -0.697751 -0.559445 5 6 0 -2.875318 -0.516069 -0.653854 6 6 0 -2.208585 0.464256 0.087119 7 6 0 -0.758627 0.669726 0.031046 8 6 0 0.141004 -0.310382 -0.358896 9 6 0 1.563402 -0.201757 -0.273304 10 6 0 2.239298 0.951988 0.213960 11 6 0 3.610043 1.007886 0.285484 12 6 0 4.379075 -0.088821 -0.134505 13 6 0 3.749154 -1.241208 -0.630201 14 6 0 2.378174 -1.288415 -0.695915 15 1 0 1.897082 -2.180737 -1.079308 16 1 0 4.349104 -2.078919 -0.955371 17 7 0 5.798207 -0.028503 -0.062720 18 8 0 6.466330 -1.008200 -0.442065 19 8 0 6.336498 1.007616 0.374296 20 1 0 4.107466 1.892650 0.656104 21 1 0 1.670845 1.815190 0.532016 22 1 0 -0.234906 -1.197457 -0.857730 23 1 0 -0.406997 1.466094 0.670114 24 6 0 -2.985470 1.277002 0.928223 25 6 0 -4.353664 1.108033 1.039244 26 1 0 -4.941353 1.736489 1.697325 27 1 0 -2.497780 2.051500 1.509537 28 1 0 -2.324163 -1.150686 -1.336144 29 1 0 -4.724113 -1.466804 -1.153254 30 1 0 -8.104548 -0.825849 -0.021660 31 1 0 -6.930656 -0.795061 -1.357733 32 1 0 -6.737832 -1.966324 -0.023264 33 8 0 -0.797589 2.267705 -1.476435 34 1 0 0.125359 2.210896 -1.749270 35 1 0 -0.147206 -1.273303 1.747767 36 8 0 -0.139131 -1.718910 2.610993 37 1 0 0.290993 -2.564602 2.445969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421706 0.000000 3 C 2.390403 1.361945 0.000000 4 C 2.831545 2.442637 1.397052 0.000000 5 C 4.221114 3.687880 2.410674 1.390721 0.000000 6 C 5.065587 4.179607 2.820334 2.437065 1.398073 7 C 6.512304 5.642961 4.285112 3.796647 2.521027 8 C 7.227438 6.548768 5.199384 4.413497 3.037681 9 C 8.653495 7.948044 6.595083 5.842414 4.466076 10 C 9.503093 8.640351 7.287441 6.741087 5.391437 11 C 10.861254 10.007443 8.655687 8.088094 6.727904 12 C 11.470054 10.743357 9.390613 8.661845 7.285498 13 C 10.815802 10.233545 8.901394 8.018787 6.664083 14 C 9.450367 8.899032 7.575107 6.656720 5.310128 15 H 9.072899 8.671790 7.397512 6.345628 5.072271 16 H 11.481352 10.992449 9.683703 8.719184 7.397681 17 N 12.890702 12.156694 10.804575 10.083594 8.707307 18 O 13.524661 12.886477 11.544280 10.722352 9.356999 19 O 13.552729 12.722038 11.371328 10.764423 9.393415 20 H 11.560327 10.622376 9.285803 8.834577 7.501812 21 H 9.193296 8.216526 6.887625 6.524801 5.244869 22 H 6.850788 6.371607 5.074794 4.057925 2.734525 23 H 7.141105 6.116717 4.801711 4.579248 3.431395 24 C 4.798772 3.618045 2.409718 2.777422 2.393784 25 C 3.648844 2.341365 1.398704 2.413964 2.773047 26 H 3.955191 2.535849 2.144259 3.390469 3.856236 27 H 5.748143 4.474982 3.388563 3.861663 3.378639 28 H 4.852634 4.562026 3.379526 2.126186 1.082604 29 H 2.542031 2.734259 2.162557 1.080739 2.138069 30 H 1.087235 2.011402 3.259969 3.893116 5.276409 31 H 1.092800 2.084528 2.700066 2.797840 4.125415 32 H 1.092798 2.082776 2.730551 2.842829 4.173716 33 O 7.140536 6.295964 5.042644 4.643279 3.569733 34 H 7.984742 7.184603 5.902221 5.387710 4.200040 35 H 7.209674 6.460320 5.251871 4.742853 3.712651 36 O 7.538362 6.792413 5.687653 5.291593 4.426372 37 H 8.002711 7.391701 6.308387 5.757281 4.881692 6 7 8 9 10 6 C 0.000000 7 C 1.465517 0.000000 8 C 2.513875 1.386364 0.000000 9 C 3.847254 2.498786 1.429104 0.000000 10 C 4.476343 3.016735 2.514872 1.423163 0.000000 11 C 5.847334 4.389119 3.766601 2.442175 1.373747 12 C 6.614551 5.196036 4.249787 2.821354 2.404861 13 C 6.238414 4.940547 3.736146 2.446497 2.793274 14 C 4.972259 3.768596 2.464763 1.422420 2.422099 15 H 5.021260 4.051028 2.664776 2.162717 3.406409 16 H 7.110402 5.883621 4.603434 3.427694 3.873630 17 N 8.023340 6.594573 5.671959 4.243577 3.701857 18 O 8.814892 7.432313 6.364245 4.971673 4.705370 19 O 8.567156 7.111455 6.376428 4.966329 4.100713 20 H 6.500505 5.056195 4.649343 3.423829 2.137846 21 H 4.131941 2.732287 2.766260 2.174434 1.081396 22 H 2.747624 2.133209 1.084917 2.137026 3.448234 23 H 2.142262 1.079932 2.124861 2.748497 2.734092 24 C 1.404123 2.476396 3.735145 4.931798 5.283371 25 C 2.433588 3.759369 4.916171 6.200806 6.646246 26 H 3.417507 4.627057 5.852186 7.067673 7.374114 27 H 2.150872 2.668311 4.004087 4.974825 5.032629 28 H 2.155707 2.762972 2.781758 4.140441 5.258255 29 H 3.405201 4.657510 5.063367 6.473600 7.497261 30 H 6.036438 7.496805 8.268529 9.691340 10.498161 31 H 5.096216 6.493708 7.158279 8.583531 9.466280 32 H 5.141398 6.534723 7.083303 8.490388 9.442547 33 O 2.772731 2.197169 2.962496 3.622160 3.716346 34 H 3.445341 2.515187 2.879276 3.172907 3.147675 35 H 3.166409 2.663893 2.334162 2.856417 3.605536 36 O 3.926678 3.570082 3.298889 3.676893 4.305391 37 H 4.581053 4.170664 3.601565 3.820538 4.598279 11 12 13 14 15 11 C 0.000000 12 C 1.403769 0.000000 13 C 2.432335 1.403749 0.000000 14 C 2.784536 2.399544 1.373365 0.000000 15 H 3.868359 3.380688 2.124754 1.083826 0.000000 16 H 3.407975 2.152953 1.080479 2.139341 2.457262 17 N 2.446101 1.422226 2.447715 3.699316 4.569939 18 O 3.571037 2.301409 2.733630 4.105603 4.760141 19 O 2.727902 2.300556 3.572195 4.699515 5.655703 20 H 1.080554 2.150596 3.406470 3.864917 4.948731 21 H 2.114948 3.376984 3.874492 3.411817 4.314508 22 H 4.577565 4.800099 3.990791 2.619665 2.358243 23 H 4.061342 5.096240 5.127757 4.148558 4.654959 24 C 6.632219 7.565143 7.356985 6.163430 6.310742 25 C 7.999925 8.892181 8.600094 7.353324 7.374015 26 H 8.697730 9.672525 9.476759 8.273640 8.355749 27 H 6.316085 7.387488 7.378657 6.308247 6.627878 28 H 6.519502 6.892380 6.114878 4.747719 4.352687 29 H 8.812048 9.263084 8.492392 7.119232 6.659985 30 H 11.861221 12.505871 11.876578 10.514564 10.148249 31 H 10.819293 11.397591 10.713854 9.345358 8.940167 32 H 10.771247 11.274885 10.529532 9.165893 8.701894 33 O 4.911081 5.843958 5.805295 4.831218 5.216091 34 H 4.210757 5.098065 5.128472 4.293007 4.782708 35 H 4.632387 5.043131 4.564798 3.514166 3.604845 36 O 5.186493 5.532552 5.084515 4.178252 4.240020 37 H 5.333522 5.431460 4.813842 3.982012 3.892873 16 17 18 19 20 16 H 0.000000 17 N 2.664758 0.000000 18 O 2.427461 1.245029 0.000000 19 O 3.904414 1.246709 2.178719 0.000000 20 H 4.292855 2.658222 3.896812 2.414805 0.000000 21 H 4.954743 4.559390 5.649517 4.737655 2.441008 22 H 4.669010 6.196527 6.716782 7.040141 5.540456 23 H 6.150595 6.424595 7.389296 6.765532 4.534591 24 C 8.282881 8.935284 9.820202 9.342296 7.124803 25 C 9.480154 10.274557 11.124072 10.711293 8.506065 26 H 10.387816 11.025021 11.926673 11.378557 9.109865 27 H 8.367553 8.696080 9.670873 8.967883 6.662046 28 H 6.748266 8.297819 8.836993 9.087955 7.388965 29 H 9.095994 10.676010 11.222394 11.436489 9.620628 30 H 12.551313 13.925662 14.578083 14.562355 12.529282 31 H 11.359717 12.817512 13.429933 13.500627 11.537741 32 H 11.126619 12.684991 13.245501 13.414190 11.531423 33 O 6.756708 7.125706 8.035297 7.477180 5.361712 34 H 6.072299 6.327761 7.230441 6.673504 4.663076 35 H 5.307804 6.338401 6.971693 7.009096 5.414538 36 O 5.743937 6.727422 7.311524 7.373637 5.907499 37 H 5.317261 6.561610 6.992705 7.321250 6.134834 21 22 23 24 25 21 H 0.000000 22 H 3.826136 0.000000 23 H 2.111484 3.075456 0.000000 24 C 4.704030 4.108306 2.598250 0.000000 25 C 6.087040 5.087038 3.980031 1.383051 0.000000 26 H 6.714558 6.106307 4.657108 2.151307 1.083239 27 H 4.288219 4.613054 2.327811 1.084258 2.134388 28 H 5.314747 2.143843 3.814203 3.385019 3.855276 29 H 7.382892 4.506979 5.528477 3.857965 3.402067 30 H 10.141004 7.922650 8.061257 5.615089 4.351385 31 H 9.185334 6.726440 7.196048 5.008346 4.001019 32 H 9.236559 6.601177 7.234760 5.050219 4.032970 33 O 3.214313 3.564654 2.324395 3.398631 4.507676 34 H 2.783770 3.541399 2.586803 4.209321 5.390154 35 H 3.784461 2.608076 2.955186 3.902749 4.885391 36 O 4.481966 3.509006 3.739387 4.461934 5.312653 37 H 4.974916 3.613874 4.459525 5.272256 6.086046 26 27 28 29 30 26 H 0.000000 27 H 2.470940 0.000000 28 H 4.938360 4.287428 0.000000 29 H 4.293492 4.942213 2.427579 0.000000 30 H 4.418857 6.485334 5.936855 3.621971 0.000000 31 H 4.438406 5.997877 4.620250 2.315573 1.778782 32 H 4.460783 6.039075 4.676472 2.362512 1.780055 33 O 5.246495 3.442879 3.746399 5.428498 8.067100 34 H 6.146190 4.186417 4.179841 6.115398 8.940796 35 H 5.660850 4.078757 3.776862 5.422310 8.163968 36 O 5.986310 4.581749 4.547212 5.937606 8.436604 37 H 6.814491 5.473806 4.810674 6.269837 8.921747 31 32 33 34 35 31 H 0.000000 32 H 1.786014 0.000000 33 O 6.856320 7.438091 0.000000 34 H 7.679611 8.217765 0.964106 0.000000 35 H 7.475830 6.859532 4.832930 4.944007 0.000000 36 O 7.920170 7.109387 5.747498 5.875817 0.971488 37 H 8.351744 7.473917 6.318343 6.358683 1.531979 36 37 36 O 0.000000 37 H 0.963034 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988398 -0.868865 -0.696309 2 8 0 -6.299356 -0.076400 0.262059 3 6 0 -4.948914 0.053606 0.142487 4 6 0 -4.177552 -0.561853 -0.846435 5 6 0 -2.800979 -0.365233 -0.868601 6 6 0 -2.155515 0.436936 0.077184 7 6 0 -0.705546 0.648705 0.099214 8 6 0 0.206924 -0.228043 -0.467104 9 6 0 1.626522 -0.140728 -0.327617 10 6 0 2.286195 0.884332 0.406874 11 6 0 3.654700 0.923089 0.520329 12 6 0 4.437790 -0.061250 -0.102900 13 6 0 3.824267 -1.083237 -0.844280 14 6 0 2.455357 -1.114719 -0.950234 15 1 0 1.986951 -1.906165 -1.523722 16 1 0 4.435051 -1.834207 -1.324303 17 7 0 5.854645 -0.018256 0.012862 18 8 0 6.535425 -0.896686 -0.548383 19 8 0 6.378396 0.902459 0.670319 20 1 0 4.139756 1.709822 1.080122 21 1 0 1.706952 1.661699 0.886035 22 1 0 -0.153717 -0.990147 -1.149877 23 1 0 -0.371988 1.292657 0.899413 24 6 0 -2.954846 1.055113 1.052114 25 6 0 -4.324482 0.867423 1.093360 26 1 0 -4.929707 1.343801 1.855051 27 1 0 -2.483855 1.689744 1.794425 28 1 0 -2.231700 -0.842521 -1.656096 29 1 0 -4.633825 -1.188542 -1.599477 30 1 0 -8.041898 -0.797791 -0.437142 31 1 0 -6.837979 -0.487453 -1.709280 32 1 0 -6.670641 -1.913272 -0.646791 33 8 0 -0.716942 2.527986 -1.039087 34 1 0 0.212224 2.529250 -1.296283 35 1 0 -0.125144 -1.612266 1.382752 36 8 0 -0.134855 -2.229443 2.132944 37 1 0 0.302530 -3.021788 1.803825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9017512 0.0964262 0.0940171 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.8855333829 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.83D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.003151 -0.000398 -0.000890 Ang= 0.38 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= 26856192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1939. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2885 671. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2276 2219. Error on total polarization charges = 0.02491 SCF Done: E(RB3LYP) = -1012.42240673 A.U. after 15 cycles NFock= 15 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 -0.002299520 -0.002239213 -0.001549210 2 8 0.001792043 0.002444114 0.001061385 3 6 0.000377896 0.000370068 0.000704766 4 6 0.000248391 0.000103430 -0.000055111 5 6 -0.000875607 -0.000151560 -0.000430413 6 6 0.000241088 0.000141417 -0.000853452 7 6 0.001323805 -0.000803866 -0.000703284 8 6 0.000348883 0.002212360 0.000439679 9 6 -0.001869883 -0.000200430 0.000150046 10 6 0.000383787 -0.000070545 0.000275401 11 6 -0.000301203 -0.000226215 -0.000078275 12 6 0.000366661 -0.000241588 0.000132537 13 6 -0.000152632 0.000040213 0.000074871 14 6 0.000096621 -0.000088028 -0.000183351 15 1 0.000019550 -0.000021027 -0.000047723 16 1 0.000023207 -0.000008756 0.000012876 17 7 -0.000446717 0.001626434 -0.000291235 18 8 0.000237770 -0.000164436 0.000256283 19 8 0.000243314 -0.001222830 -0.000157064 20 1 -0.000080395 -0.000013777 0.000025347 21 1 -0.000241265 0.000053043 -0.000084802 22 1 0.000204933 -0.000117041 0.000487631 23 1 0.000297035 -0.000197329 -0.000274977 24 6 0.000336985 -0.000229483 0.000401315 25 6 0.000256800 0.000113938 0.000042588 26 1 -0.000009101 -0.000005745 -0.000014745 27 1 -0.000262539 0.000109848 0.000006730 28 1 0.000218604 -0.000208921 0.000169044 29 1 0.000051611 -0.000007973 0.000027080 30 1 -0.000194503 -0.000327347 0.000001545 31 1 -0.000054118 0.000075062 -0.000011532 32 1 0.000026000 -0.000223568 -0.000128529 33 8 -0.001991497 -0.000025516 0.000754239 34 1 0.001416229 -0.000378768 -0.000158075 35 1 0.000810368 0.000191567 -0.000798113 36 8 -0.001238591 0.000842438 0.001184529 37 1 0.000695989 -0.001149968 -0.000387999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002444114 RMS 0.000720913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004014733 RMS 0.000467375 Search for a saddle point. Step number 44 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06494 -0.00042 0.00029 0.00184 0.00261 Eigenvalues --- 0.00511 0.00729 0.00919 0.01191 0.01387 Eigenvalues --- 0.01422 0.01527 0.01633 0.01677 0.01723 Eigenvalues --- 0.01734 0.01896 0.02053 0.02102 0.02191 Eigenvalues --- 0.02250 0.02336 0.02477 0.02598 0.02667 Eigenvalues --- 0.02691 0.02705 0.02731 0.02875 0.03845 Eigenvalues --- 0.04569 0.05773 0.06145 0.06280 0.07225 Eigenvalues --- 0.07382 0.07803 0.08230 0.08411 0.08496 Eigenvalues --- 0.10406 0.10662 0.10849 0.11038 0.11146 Eigenvalues --- 0.11366 0.11748 0.11901 0.12357 0.12644 Eigenvalues --- 0.13305 0.13922 0.14713 0.15455 0.15554 Eigenvalues --- 0.16262 0.16745 0.17074 0.17175 0.17979 Eigenvalues --- 0.18851 0.19074 0.19317 0.19832 0.21041 Eigenvalues --- 0.23231 0.23662 0.24295 0.27196 0.27788 Eigenvalues --- 0.28133 0.28993 0.29610 0.32180 0.32570 Eigenvalues --- 0.33063 0.33223 0.33483 0.33854 0.33867 Eigenvalues --- 0.34637 0.34758 0.34897 0.34972 0.35167 Eigenvalues --- 0.35599 0.35691 0.36046 0.36659 0.38145 Eigenvalues --- 0.38758 0.39144 0.40521 0.41414 0.41651 Eigenvalues --- 0.42930 0.43194 0.43464 0.43697 0.44705 Eigenvalues --- 0.45989 0.46958 0.48116 0.48759 0.53871 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 -0.85127 0.19591 0.18916 -0.12408 0.12081 D37 D23 D36 D24 D26 1 -0.11992 0.11681 -0.11528 -0.11317 0.10590 RFO step: Lambda0=1.033235660D-05 Lambda=-5.87600070D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03788452 RMS(Int)= 0.02842360 Iteration 2 RMS(Cart)= 0.02591571 RMS(Int)= 0.00384526 Iteration 3 RMS(Cart)= 0.00379341 RMS(Int)= 0.00006332 Iteration 4 RMS(Cart)= 0.00006142 RMS(Int)= 0.00001401 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68664 0.00401 0.00000 0.02561 0.02561 2.71224 R2 2.05458 0.00015 0.00000 -0.00012 -0.00012 2.05445 R3 2.06509 0.00001 0.00000 -0.00103 -0.00103 2.06406 R4 2.06509 0.00019 0.00000 -0.00042 -0.00042 2.06467 R5 2.57370 0.00066 0.00000 0.00012 0.00012 2.57382 R6 2.64005 0.00018 0.00000 0.00128 0.00128 2.64133 R7 2.64317 0.00010 0.00000 -0.00005 -0.00005 2.64312 R8 2.62808 -0.00018 0.00000 -0.00163 -0.00163 2.62645 R9 2.04230 -0.00003 0.00000 0.00002 0.00002 2.04232 R10 2.64198 0.00047 0.00000 0.00217 0.00217 2.64415 R11 2.04582 0.00013 0.00000 0.00062 0.00062 2.04644 R12 2.76943 0.00013 0.00000 -0.00103 -0.00103 2.76840 R13 2.65341 0.00019 0.00000 0.00006 0.00005 2.65346 R14 2.61985 -0.00191 0.00000 -0.00933 -0.00933 2.61052 R15 2.04078 -0.00021 0.00000 -0.00110 -0.00110 2.03967 R16 4.15205 -0.00069 0.00000 0.01419 0.01419 4.16624 R17 2.70062 -0.00175 0.00000 -0.00992 -0.00992 2.69069 R18 2.05020 -0.00020 0.00000 -0.00062 -0.00062 2.04958 R19 4.41093 0.00002 0.00000 -0.02183 -0.02183 4.38910 R20 2.68939 -0.00006 0.00000 0.00044 0.00044 2.68983 R21 2.68798 0.00013 0.00000 0.00116 0.00116 2.68914 R22 2.59600 -0.00000 0.00000 -0.00034 -0.00034 2.59566 R23 2.04354 0.00015 0.00000 0.00104 0.00104 2.04458 R24 2.65274 0.00019 0.00000 0.00059 0.00059 2.65333 R25 2.04195 -0.00004 0.00000 0.00011 0.00011 2.04207 R26 2.65270 -0.00003 0.00000 0.00056 0.00056 2.65326 R27 2.68762 0.00003 0.00000 -0.00205 -0.00205 2.68557 R28 2.59528 -0.00012 0.00000 -0.00089 -0.00089 2.59440 R29 2.04181 0.00001 0.00000 -0.00000 -0.00000 2.04181 R30 2.04813 0.00002 0.00000 0.00010 0.00010 2.04823 R31 2.35276 0.00018 0.00000 0.00210 0.00210 2.35486 R32 2.35594 -0.00096 0.00000 -0.00266 -0.00266 2.35328 R33 2.61359 -0.00004 0.00000 0.00059 0.00059 2.61418 R34 2.04895 -0.00004 0.00000 -0.00023 -0.00023 2.04872 R35 2.04702 -0.00001 0.00000 0.00002 0.00002 2.04705 R36 1.82190 0.00142 0.00000 0.00515 0.00515 1.82705 R37 1.83585 0.00085 0.00000 0.00038 0.00038 1.83622 R38 1.81987 0.00138 0.00000 0.00473 0.00473 1.82460 A1 1.84678 0.00044 0.00000 -0.00096 -0.00096 1.84582 A2 1.94292 -0.00014 0.00000 -0.00722 -0.00723 1.93570 A3 1.94040 0.00014 0.00000 -0.00122 -0.00122 1.93918 A4 1.90871 -0.00008 0.00000 0.00512 0.00512 1.91383 A5 1.91073 -0.00024 0.00000 0.00114 0.00114 1.91187 A6 1.91298 -0.00011 0.00000 0.00322 0.00321 1.91619 A7 2.06529 0.00124 0.00000 0.00443 0.00443 2.06973 A8 2.17434 -0.00016 0.00000 -0.00147 -0.00148 2.17287 A9 2.02475 0.00026 0.00000 0.00248 0.00247 2.02722 A10 2.08409 -0.00011 0.00000 -0.00102 -0.00102 2.08307 A11 2.08923 0.00014 0.00000 0.00120 0.00121 2.09043 A12 2.11248 -0.00003 0.00000 -0.00078 -0.00078 2.11170 A13 2.08147 -0.00011 0.00000 -0.00043 -0.00043 2.08104 A14 2.12624 -0.00004 0.00000 -0.00029 -0.00029 2.12595 A15 2.05981 0.00015 0.00000 0.00248 0.00248 2.06229 A16 2.09702 -0.00011 0.00000 -0.00216 -0.00216 2.09486 A17 2.15300 0.00059 0.00000 0.00297 0.00297 2.15597 A18 2.04822 -0.00012 0.00000 -0.00057 -0.00057 2.04765 A19 2.08195 -0.00047 0.00000 -0.00239 -0.00239 2.07955 A20 2.15756 0.00017 0.00000 0.00128 0.00128 2.15884 A21 1.98547 0.00024 0.00000 0.00430 0.00426 1.98973 A22 1.68170 -0.00077 0.00000 -0.01171 -0.01169 1.67001 A23 2.06745 -0.00038 0.00000 -0.00160 -0.00161 2.06585 A24 1.90996 0.00070 0.00000 0.00822 0.00822 1.91817 A25 1.44594 -0.00001 0.00000 -0.00667 -0.00664 1.43929 A26 2.18375 0.00058 0.00000 0.00445 0.00442 2.18818 A27 2.07433 -0.00014 0.00000 0.00149 0.00148 2.07581 A28 1.52845 0.00023 0.00000 0.01486 0.01487 1.54332 A29 2.02033 -0.00043 0.00000 -0.00438 -0.00447 2.01586 A30 1.67116 -0.00027 0.00000 -0.00822 -0.00827 1.66289 A31 1.60569 -0.00016 0.00000 -0.02295 -0.02299 1.58270 A32 2.15895 0.00037 0.00000 0.00027 0.00027 2.15922 A33 2.08778 -0.00033 0.00000 0.00008 0.00008 2.08786 A34 2.03645 -0.00005 0.00000 -0.00036 -0.00036 2.03609 A35 2.12316 -0.00004 0.00000 -0.00016 -0.00016 2.12300 A36 2.09228 -0.00018 0.00000 -0.00211 -0.00211 2.09017 A37 2.06772 0.00022 0.00000 0.00225 0.00225 2.06997 A38 2.09355 0.00014 0.00000 0.00102 0.00102 2.09458 A39 2.10657 -0.00014 0.00000 -0.00195 -0.00195 2.10463 A40 2.08303 0.00000 0.00000 0.00093 0.00093 2.08396 A41 2.09575 -0.00021 0.00000 -0.00145 -0.00145 2.09430 A42 2.09256 0.00056 0.00000 0.00367 0.00367 2.09623 A43 2.09486 -0.00035 0.00000 -0.00223 -0.00223 2.09264 A44 2.08642 0.00012 0.00000 0.00111 0.00111 2.08753 A45 2.08700 -0.00008 0.00000 -0.00100 -0.00101 2.08600 A46 2.10976 -0.00004 0.00000 -0.00011 -0.00011 2.10966 A47 2.13097 0.00003 0.00000 -0.00017 -0.00017 2.13081 A48 2.07123 0.00002 0.00000 0.00024 0.00024 2.07147 A49 2.08098 -0.00005 0.00000 -0.00007 -0.00007 2.08091 A50 2.07912 -0.00030 0.00000 -0.00428 -0.00431 2.07481 A51 2.07575 0.00102 0.00000 0.01014 0.01011 2.08587 A52 2.12830 -0.00072 0.00000 -0.00580 -0.00582 2.12248 A53 2.12317 0.00005 0.00000 0.00038 0.00038 2.12356 A54 2.07803 0.00024 0.00000 0.00166 0.00166 2.07969 A55 2.08196 -0.00030 0.00000 -0.00203 -0.00203 2.07993 A56 2.09531 0.00007 0.00000 0.00034 0.00035 2.09566 A57 2.07655 -0.00005 0.00000 -0.00002 -0.00002 2.07654 A58 2.11132 -0.00002 0.00000 -0.00033 -0.00033 2.11099 A59 1.70554 -0.00070 0.00000 -0.02084 -0.02084 1.68470 A60 1.82787 -0.00031 0.00000 -0.00508 -0.00508 1.82279 A61 3.26913 -0.00085 0.00000 -0.01953 -0.01953 3.24960 A62 3.08129 0.00001 0.00000 0.01349 0.01349 3.09477 D1 -3.09963 -0.00026 0.00000 -0.10311 -0.10311 3.08044 D2 -1.02771 -0.00018 0.00000 -0.10141 -0.10142 -1.12913 D3 1.11055 -0.00031 0.00000 -0.10325 -0.10324 1.00731 D4 -0.02383 0.00001 0.00000 0.09397 0.09397 0.07014 D5 3.11782 0.00003 0.00000 0.08562 0.08562 -3.07974 D6 -3.13462 -0.00001 0.00000 -0.00947 -0.00946 3.13910 D7 0.01000 -0.00005 0.00000 -0.00882 -0.00881 0.00119 D8 0.00691 -0.00004 0.00000 -0.00086 -0.00086 0.00605 D9 -3.13165 -0.00007 0.00000 -0.00020 -0.00021 -3.13186 D10 3.13887 -0.00001 0.00000 0.00905 0.00905 -3.13526 D11 -0.00353 -0.00002 0.00000 0.00956 0.00956 0.00604 D12 -0.00267 0.00002 0.00000 0.00115 0.00116 -0.00151 D13 3.13812 0.00001 0.00000 0.00167 0.00167 3.13979 D14 0.00037 -0.00000 0.00000 -0.00199 -0.00199 -0.00162 D15 -3.12511 -0.00012 0.00000 -0.00416 -0.00417 -3.12928 D16 3.13899 0.00003 0.00000 -0.00263 -0.00263 3.13636 D17 0.01350 -0.00009 0.00000 -0.00481 -0.00481 0.00870 D18 3.12270 0.00000 0.00000 0.00532 0.00532 3.12802 D19 -0.01150 0.00006 0.00000 0.00437 0.00437 -0.00714 D20 -0.03534 0.00013 0.00000 0.00758 0.00758 -0.02776 D21 3.11365 0.00019 0.00000 0.00663 0.00663 3.12027 D22 -0.40321 -0.00012 0.00000 -0.00546 -0.00545 -0.40866 D23 -3.13667 -0.00009 0.00000 -0.01580 -0.01582 3.13070 D24 1.66372 0.00023 0.00000 -0.00374 -0.00373 1.65999 D25 2.73086 -0.00018 0.00000 -0.00449 -0.00448 2.72638 D26 -0.00260 -0.00015 0.00000 -0.01482 -0.01484 -0.01745 D27 -1.48540 0.00017 0.00000 -0.00277 -0.00275 -1.48815 D28 0.01585 -0.00009 0.00000 -0.00406 -0.00406 0.01180 D29 -3.13311 0.00002 0.00000 -0.00182 -0.00182 -3.13493 D30 -3.11866 -0.00003 0.00000 -0.00499 -0.00499 -3.12365 D31 0.01556 0.00007 0.00000 -0.00275 -0.00275 0.01281 D32 -3.00278 -0.00000 0.00000 -0.01149 -0.01149 -3.01427 D33 0.24828 -0.00021 0.00000 -0.02908 -0.02909 0.21919 D34 -1.33904 -0.00016 0.00000 -0.01100 -0.01098 -1.35002 D35 -0.28713 0.00011 0.00000 0.00060 0.00059 -0.28653 D36 2.96393 -0.00009 0.00000 -0.01699 -0.01701 2.94693 D37 1.37661 -0.00004 0.00000 0.00110 0.00111 1.37772 D38 1.32468 0.00034 0.00000 -0.00341 -0.00341 1.32126 D39 -1.70745 0.00014 0.00000 -0.02100 -0.02101 -1.72846 D40 2.98841 0.00019 0.00000 -0.00292 -0.00290 2.98551 D41 -2.82157 0.00009 0.00000 -0.00000 0.00004 -2.82153 D42 -0.56918 0.00016 0.00000 -0.00138 -0.00138 -0.57056 D43 1.48520 -0.00022 0.00000 -0.00493 -0.00497 1.48023 D44 -0.01560 0.00009 0.00000 0.00066 0.00066 -0.01494 D45 3.13057 0.00009 0.00000 0.00346 0.00346 3.13403 D46 3.01955 0.00030 0.00000 0.01807 0.01804 3.03759 D47 -0.11747 0.00030 0.00000 0.02087 0.02084 -0.09663 D48 -1.60520 -0.00007 0.00000 -0.01230 -0.01227 -1.61747 D49 1.54096 -0.00008 0.00000 -0.00950 -0.00947 1.53149 D50 2.92435 -0.00020 0.00000 0.41721 0.41719 -2.94164 D51 -1.17417 0.00039 0.00000 0.42219 0.42215 -0.75202 D52 0.84992 -0.00006 0.00000 0.41567 0.41573 1.26565 D53 3.13461 0.00000 0.00000 0.00239 0.00239 3.13700 D54 -0.01493 -0.00004 0.00000 0.00013 0.00013 -0.01480 D55 -0.01143 0.00001 0.00000 -0.00033 -0.00033 -0.01176 D56 3.12222 -0.00004 0.00000 -0.00260 -0.00259 3.11962 D57 -3.13617 0.00001 0.00000 -0.00176 -0.00176 -3.13794 D58 0.00312 0.00002 0.00000 -0.00039 -0.00039 0.00273 D59 0.00968 -0.00000 0.00000 0.00084 0.00084 0.01052 D60 -3.13421 0.00001 0.00000 0.00222 0.00222 -3.13200 D61 0.00562 0.00000 0.00000 -0.00038 -0.00038 0.00524 D62 3.13930 -0.00001 0.00000 0.00018 0.00017 3.13948 D63 -3.12814 0.00005 0.00000 0.00187 0.00187 -3.12626 D64 0.00555 0.00004 0.00000 0.00243 0.00243 0.00798 D65 0.00249 -0.00002 0.00000 0.00063 0.00063 0.00312 D66 3.13914 -0.00002 0.00000 -0.00113 -0.00113 3.13802 D67 -3.13130 -0.00001 0.00000 0.00009 0.00009 -3.13121 D68 0.00535 -0.00001 0.00000 -0.00166 -0.00166 0.00369 D69 -0.00423 0.00003 0.00000 -0.00014 -0.00014 -0.00437 D70 3.13683 0.00001 0.00000 -0.00095 -0.00095 3.13588 D71 -3.14088 0.00003 0.00000 0.00160 0.00160 -3.13928 D72 0.00018 0.00001 0.00000 0.00079 0.00078 0.00097 D73 -3.13858 -0.00030 0.00000 -0.00243 -0.00243 -3.14101 D74 -0.00162 0.00031 0.00000 0.00975 0.00975 0.00814 D75 -0.00192 -0.00030 0.00000 -0.00418 -0.00418 -0.00611 D76 3.13504 0.00031 0.00000 0.00800 0.00800 -3.14015 D77 -0.00210 -0.00002 0.00000 -0.00061 -0.00061 -0.00272 D78 -3.14139 -0.00003 0.00000 -0.00200 -0.00200 3.13980 D79 3.14003 0.00000 0.00000 0.00021 0.00021 3.14024 D80 0.00075 -0.00001 0.00000 -0.00117 -0.00117 -0.00042 D81 -0.00903 0.00005 0.00000 0.00137 0.00137 -0.00765 D82 3.13339 0.00006 0.00000 0.00085 0.00085 3.13424 D83 3.13996 -0.00006 0.00000 -0.00088 -0.00088 3.13908 D84 -0.00081 -0.00005 0.00000 -0.00141 -0.00140 -0.00222 Item Value Threshold Converged? Maximum Force 0.004015 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.577886 0.001800 NO RMS Displacement 0.060173 0.001200 NO Predicted change in Energy=-4.200545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.070942 -0.973899 -0.290642 2 8 0 -6.362185 0.057709 0.411788 3 6 0 -5.010991 0.138819 0.260909 4 6 0 -4.260711 -0.667693 -0.599478 5 6 0 -2.883459 -0.498392 -0.678361 6 6 0 -2.214164 0.466051 0.083029 7 6 0 -0.763448 0.665746 0.041858 8 6 0 0.133509 -0.309242 -0.349554 9 6 0 1.551157 -0.206904 -0.264926 10 6 0 2.232360 0.941972 0.227112 11 6 0 3.603310 0.992729 0.294968 12 6 0 4.368688 -0.103896 -0.132881 13 6 0 3.732697 -1.251100 -0.633661 14 6 0 2.361908 -1.293831 -0.696543 15 1 0 1.877397 -2.181835 -1.085757 16 1 0 4.329341 -2.088465 -0.965731 17 7 0 5.787379 -0.051872 -0.067630 18 8 0 6.444166 -1.037887 -0.453981 19 8 0 6.343896 0.968602 0.379247 20 1 0 4.103017 1.874542 0.669705 21 1 0 1.665529 1.805351 0.549416 22 1 0 -0.241888 -1.202286 -0.837292 23 1 0 -0.411035 1.458890 0.683515 24 6 0 -2.991519 1.270689 0.931510 25 6 0 -4.362518 1.112846 1.027108 26 1 0 -4.950101 1.735661 1.690642 27 1 0 -2.504192 2.031782 1.530343 28 1 0 -2.329283 -1.129446 -1.362026 29 1 0 -4.735583 -1.422359 -1.210213 30 1 0 -8.107693 -0.887238 0.024914 31 1 0 -7.002292 -0.827796 -1.370901 32 1 0 -6.689906 -1.963143 -0.026200 33 8 0 -0.808502 2.287161 -1.451322 34 1 0 0.120240 2.222260 -1.712067 35 1 0 -0.133786 -1.301013 1.733583 36 8 0 -0.137461 -1.750266 2.595172 37 1 0 0.596797 -2.375167 2.543969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435256 0.000000 3 C 2.405359 1.362010 0.000000 4 C 2.843684 2.442347 1.397729 0.000000 5 C 4.232192 3.687711 2.411360 1.389859 0.000000 6 C 5.079506 4.181017 2.821518 2.437119 1.399222 7 C 6.525602 5.643795 4.285704 3.797397 2.523566 8 C 7.235286 6.550446 5.199933 4.415894 3.040722 9 C 8.656185 7.946631 6.592254 5.839697 4.463375 10 C 9.512626 8.641888 7.287820 6.740493 5.391302 11 C 10.869693 10.009945 8.656587 8.087018 6.726736 12 C 11.473750 10.745903 9.391079 8.660376 7.283325 13 C 10.812637 10.232917 8.898551 8.014743 6.658985 14 C 9.446998 8.897463 7.571580 6.652860 5.305367 15 H 9.064441 8.668847 7.392485 6.340778 5.066133 16 H 11.474513 10.991467 9.680249 8.714455 7.391576 17 N 12.893266 12.159513 10.805050 10.080983 8.703781 18 O 13.516247 12.882256 11.537605 10.712264 9.345908 19 O 13.571291 12.738732 11.385780 10.774649 9.402909 20 H 11.571225 10.624869 9.286817 8.833217 7.500596 21 H 9.206294 8.216896 6.887414 6.523513 5.244803 22 H 6.854704 6.372270 5.074342 4.061192 2.738361 23 H 7.156941 6.119913 4.804246 4.581314 3.434900 24 C 4.813889 3.619782 2.410207 2.777067 2.394371 25 C 3.664223 2.343203 1.398680 2.413807 2.773504 26 H 3.970538 2.538695 2.144236 3.390578 3.856705 27 H 5.762405 4.475739 3.388039 3.861174 3.379941 28 H 4.863681 4.562900 3.381416 2.127231 1.082931 29 H 2.549633 2.732640 2.162713 1.080750 2.137041 30 H 1.087170 2.022226 3.270788 3.903503 5.285681 31 H 1.092254 2.090894 2.749987 2.852541 4.189619 32 H 1.092576 2.093580 2.705445 2.812085 4.130357 33 O 7.155407 6.267778 5.020759 4.623262 3.558402 34 H 7.996811 7.156667 5.879021 5.364925 4.182428 35 H 7.233853 6.510470 5.294243 4.782863 3.744646 36 O 7.550089 6.839820 5.724397 5.327190 4.452383 37 H 8.294142 7.674145 6.555896 6.032587 5.100772 6 7 8 9 10 6 C 0.000000 7 C 1.464975 0.000000 8 C 2.509935 1.381425 0.000000 9 C 3.840779 2.492595 1.423854 0.000000 10 C 4.474241 3.014213 2.510628 1.423395 0.000000 11 C 5.845110 4.386291 3.761655 2.442116 1.373566 12 C 6.611006 5.192466 4.245687 2.822504 2.405688 13 C 6.231164 4.934161 3.731215 2.446513 2.793117 14 C 4.964408 3.762051 2.460808 1.423032 2.422547 15 H 5.011809 4.044044 2.662658 2.163458 3.407021 16 H 7.102317 5.876853 4.598947 3.427784 3.873467 17 N 8.019703 6.590925 5.666742 4.243647 3.703074 18 O 8.804368 7.422797 6.353441 4.966670 4.703513 19 O 8.577919 7.121790 6.382236 4.976658 4.114436 20 H 6.498831 5.053499 4.643790 3.423148 2.136570 21 H 4.130769 2.730612 2.761654 2.173799 1.081943 22 H 2.742300 2.129430 1.084592 2.129178 3.442775 23 H 2.144198 1.079349 2.118973 2.743101 2.731857 24 C 1.404152 2.474215 3.728687 4.924494 5.281396 25 C 2.434143 3.758180 4.912411 6.195372 6.645420 26 H 3.417847 4.625069 5.846974 7.061455 7.372896 27 H 2.151824 2.666802 3.996482 4.967954 5.032000 28 H 2.155702 2.765040 2.786248 4.136729 5.255922 29 H 3.405308 4.658941 5.068316 6.472557 7.497212 30 H 6.047186 7.506663 8.269929 9.687118 10.502552 31 H 5.168571 6.568846 7.227151 8.646975 9.537532 32 H 5.093641 6.483718 7.028438 8.429501 9.386729 33 O 2.765242 2.204678 2.973648 3.632613 3.724716 34 H 3.428715 2.505972 2.874912 3.169002 3.140160 35 H 3.189798 2.669559 2.322609 2.833752 3.591530 36 O 3.941525 3.570488 3.289587 3.662453 4.297895 37 H 4.693638 4.166290 3.585408 3.674515 4.364207 11 12 13 14 15 11 C 0.000000 12 C 1.404082 0.000000 13 C 2.431844 1.404045 0.000000 14 C 2.784337 2.400173 1.372896 0.000000 15 H 3.868208 3.381174 2.124334 1.083877 0.000000 16 H 3.407380 2.152603 1.080479 2.138854 2.456655 17 N 2.448026 1.421143 2.445457 3.697547 4.567416 18 O 3.571385 2.298489 2.725768 4.097460 4.750067 19 O 2.741988 2.305205 3.573713 4.704483 5.658720 20 H 1.080615 2.151498 3.406690 3.864800 4.948659 21 H 2.116623 3.379027 3.874887 3.412079 4.314665 22 H 4.570082 4.791667 3.980097 2.609203 2.347897 23 H 4.059955 5.094561 5.123427 4.143819 4.649959 24 C 6.631305 7.562742 7.350120 6.155201 6.300447 25 C 8.000304 8.891569 8.595283 7.347174 7.365844 26 H 8.698315 9.672075 9.471752 8.266918 8.346849 27 H 6.317227 7.386740 7.372857 6.300607 6.617921 28 H 6.514976 6.886608 6.106792 4.741008 4.345112 29 H 8.811093 9.262114 8.489612 7.117215 6.657612 30 H 11.864013 12.501945 11.864272 10.502303 10.129738 31 H 10.888904 11.461061 10.768598 9.400010 8.986857 32 H 10.714038 11.214307 10.464543 9.101245 8.635344 33 O 4.918248 5.853096 5.814666 4.841971 5.226816 34 H 4.203773 5.094521 5.126112 4.291766 4.782877 35 H 4.614841 5.018870 4.533876 3.483397 3.573427 36 O 5.177675 5.518894 5.064844 4.158192 4.218429 37 H 5.043793 5.152801 4.603773 3.845233 3.853858 16 17 18 19 20 16 H 0.000000 17 N 2.660860 0.000000 18 O 2.416214 1.246139 0.000000 19 O 3.900392 1.245302 2.174930 0.000000 20 H 4.293168 2.663045 3.902037 2.434468 0.000000 21 H 4.955135 4.562858 5.650326 4.755652 2.441435 22 H 4.658105 6.186105 6.699050 7.040261 5.533182 23 H 6.146128 6.423936 7.383872 6.779532 4.533168 24 C 8.275169 8.934008 9.812302 9.356614 7.124999 25 C 9.474608 10.274990 11.117720 10.726967 8.507243 26 H 10.382113 11.026344 11.921463 11.395723 9.111560 27 H 8.360861 8.697430 9.666102 8.985769 6.664880 28 H 6.738993 8.289561 8.820790 9.091637 7.384196 29 H 9.092652 10.673166 11.211891 11.445433 9.618965 30 H 12.534119 13.920469 14.560517 14.574572 12.535734 31 H 11.408740 12.879296 13.479322 13.579794 11.610107 32 H 11.059938 12.622889 13.173570 13.365609 11.476031 33 O 6.766041 7.133815 8.040635 7.499758 5.365820 34 H 6.070905 6.323948 7.225190 6.684246 4.653628 35 H 5.275024 6.313868 6.937156 6.996124 5.400601 36 O 5.722475 6.714074 7.288527 7.369569 5.901551 37 H 5.131479 6.257819 6.705800 6.992565 5.819490 21 22 23 24 25 21 H 0.000000 22 H 3.821920 0.000000 23 H 2.109534 3.069742 0.000000 24 C 4.703186 4.099358 2.599196 0.000000 25 C 6.086468 5.080886 3.981460 1.383362 0.000000 26 H 6.713703 6.098298 4.657685 2.151400 1.083250 27 H 4.289529 4.602489 2.329513 1.084136 2.133322 28 H 5.312736 2.153571 3.816202 3.385191 3.856148 29 H 7.381642 4.514510 5.530779 3.857621 3.401771 30 H 10.150912 7.919189 8.073204 5.626171 4.362462 31 H 9.260248 6.791763 7.272842 5.078488 4.060166 32 H 9.184017 6.543218 7.185974 5.005291 3.998487 33 O 3.218061 3.588080 2.324121 3.387724 4.489171 34 H 2.770565 3.553010 2.569786 4.192498 5.369264 35 H 3.780117 2.575040 2.965902 3.927290 4.920162 36 O 4.480882 3.477498 3.745391 4.476560 5.339227 37 H 4.753647 3.675862 4.379156 5.363609 6.249952 26 27 28 29 30 26 H 0.000000 27 H 2.468978 0.000000 28 H 4.939262 4.288328 0.000000 29 H 4.293491 4.941745 2.428812 0.000000 30 H 4.429971 6.495092 5.947462 3.630843 0.000000 31 H 4.489526 6.068550 4.682744 2.348892 1.781500 32 H 4.433466 5.991865 4.636218 2.348129 1.780535 33 O 5.227708 3.439609 3.740849 5.407461 8.095325 34 H 6.125648 4.175781 4.166128 6.092136 8.965767 35 H 5.693867 4.094833 3.799004 5.464174 8.165412 36 O 6.010937 4.586847 4.566061 5.977559 8.418768 37 H 6.956662 5.483135 5.036919 6.590599 9.183013 31 32 33 34 35 31 H 0.000000 32 H 1.787405 0.000000 33 O 6.933431 7.395064 0.000000 34 H 7.755624 8.169323 0.966831 0.000000 35 H 7.552359 6.820407 4.844982 4.934621 0.000000 36 O 7.981641 7.060556 5.755452 5.865124 0.971688 37 H 8.687158 7.737672 6.298771 6.283095 1.531105 36 37 36 O 0.000000 37 H 0.965535 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.992660 -0.919554 -0.679019 2 8 0 -6.306217 -0.048119 0.231671 3 6 0 -4.952962 0.066741 0.128823 4 6 0 -4.179326 -0.546983 -0.860358 5 6 0 -2.802151 -0.360162 -0.874385 6 6 0 -2.155809 0.433457 0.079677 7 6 0 -0.706180 0.642717 0.110257 8 6 0 0.206069 -0.230022 -0.450515 9 6 0 1.620894 -0.141602 -0.317059 10 6 0 2.283063 0.887005 0.410645 11 6 0 3.651943 0.928112 0.516299 12 6 0 4.434330 -0.056907 -0.107444 13 6 0 3.817523 -1.081948 -0.842416 14 6 0 2.448641 -1.116195 -0.941578 15 1 0 1.979010 -1.909290 -1.511874 16 1 0 4.427258 -1.832964 -1.323698 17 7 0 5.850981 -0.013858 -0.003077 18 8 0 6.523101 -0.899306 -0.566193 19 8 0 6.390406 0.897628 0.651897 20 1 0 4.137104 1.718117 1.071491 21 1 0 1.703124 1.665581 0.888234 22 1 0 -0.152468 -1.007787 -1.116001 23 1 0 -0.372907 1.291520 0.905856 24 6 0 -2.956263 1.047644 1.056248 25 6 0 -4.327609 0.868699 1.089083 26 1 0 -4.933209 1.342784 1.851921 27 1 0 -2.487000 1.674187 1.806306 28 1 0 -2.229483 -0.838382 -1.659302 29 1 0 -4.635951 -1.164784 -1.620513 30 1 0 -8.036153 -0.902123 -0.374460 31 1 0 -6.903618 -0.558423 -1.705992 32 1 0 -6.609190 -1.940382 -0.611314 33 8 0 -0.734205 2.531682 -1.026242 34 1 0 0.200038 2.524114 -1.275025 35 1 0 -0.094921 -1.622363 1.383961 36 8 0 -0.112248 -2.236095 2.137095 37 1 0 0.627788 -2.835123 1.976572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9013167 0.0964117 0.0939869 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.8072748251 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.78D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001526 -0.000524 -0.000572 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= 26766507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 654. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1961 861. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 654. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2841 624. Error on total polarization charges = 0.02499 SCF Done: E(RB3LYP) = -1012.42247474 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002062176 0.002371662 0.001069624 2 8 -0.001963356 -0.002650728 -0.000413385 3 6 -0.000021879 -0.000304166 -0.000779692 4 6 -0.000201974 -0.000022908 0.000265603 5 6 0.000580342 0.000187947 0.000149212 6 6 -0.000363943 0.000040892 0.000069827 7 6 -0.001318316 0.001127442 0.000166218 8 6 -0.000846797 -0.001402545 -0.000751010 9 6 0.002195320 0.000234690 0.000288726 10 6 0.000015367 -0.000090063 0.000049998 11 6 0.000324016 0.000068461 0.000097204 12 6 -0.000607679 0.000555326 -0.000132045 13 6 0.000156884 -0.000041796 -0.000039727 14 6 -0.000158596 0.000178728 0.000070035 15 1 -0.000003497 0.000004526 0.000036608 16 1 -0.000053072 0.000029015 0.000006227 17 7 0.001744020 -0.001589255 0.000564237 18 8 -0.000146582 0.000009150 -0.000386737 19 8 -0.001378948 0.000906535 -0.000079135 20 1 0.000147681 0.000008091 0.000010613 21 1 0.000199624 -0.000143293 -0.000045917 22 1 -0.000320371 0.000030446 -0.000353871 23 1 -0.000074289 0.000255685 -0.000014900 24 6 -0.000183309 -0.000159940 0.000023238 25 6 -0.000068790 0.000136851 0.000009405 26 1 -0.000004046 0.000008540 0.000001271 27 1 -0.000048780 0.000088760 -0.000011858 28 1 -0.000064008 -0.000018940 0.000020375 29 1 -0.000080443 0.000017400 -0.000052628 30 1 0.000138841 0.000324754 -0.000072658 31 1 -0.000090638 -0.000162345 -0.000079418 32 1 0.000100380 0.000315319 0.000127544 33 8 0.001440289 -0.000503274 -0.000117902 34 1 -0.001268969 0.000222083 0.000180147 35 1 0.000469523 0.000529703 -0.000411572 36 8 0.000426811 -0.001241093 0.000333457 37 1 -0.000732992 0.000678345 0.000202886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650728 RMS 0.000689264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003646986 RMS 0.000479511 Search for a saddle point. Step number 45 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06492 -0.00043 0.00031 0.00219 0.00261 Eigenvalues --- 0.00512 0.00733 0.00918 0.01192 0.01386 Eigenvalues --- 0.01422 0.01527 0.01633 0.01677 0.01723 Eigenvalues --- 0.01734 0.01896 0.02052 0.02102 0.02191 Eigenvalues --- 0.02250 0.02336 0.02477 0.02598 0.02667 Eigenvalues --- 0.02692 0.02705 0.02732 0.02876 0.03844 Eigenvalues --- 0.04566 0.05774 0.06142 0.06269 0.07211 Eigenvalues --- 0.07387 0.07787 0.08222 0.08411 0.08496 Eigenvalues --- 0.10406 0.10662 0.10847 0.11048 0.11146 Eigenvalues --- 0.11369 0.11749 0.11898 0.12341 0.12644 Eigenvalues --- 0.13285 0.13921 0.14705 0.15459 0.15556 Eigenvalues --- 0.16267 0.16745 0.17077 0.17182 0.17979 Eigenvalues --- 0.18851 0.19076 0.19317 0.19833 0.21051 Eigenvalues --- 0.23245 0.23684 0.24296 0.27193 0.27788 Eigenvalues --- 0.28157 0.29003 0.29610 0.32181 0.32574 Eigenvalues --- 0.33065 0.33224 0.33483 0.33854 0.33867 Eigenvalues --- 0.34638 0.34758 0.34899 0.34973 0.35166 Eigenvalues --- 0.35601 0.35691 0.36046 0.36658 0.38150 Eigenvalues --- 0.38762 0.39144 0.40521 0.41408 0.41659 Eigenvalues --- 0.42931 0.43196 0.43464 0.43693 0.44712 Eigenvalues --- 0.45984 0.46960 0.48116 0.48759 0.53871 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 0.85118 -0.19587 -0.18899 0.12407 -0.12067 D37 D23 D36 D24 D26 1 0.11992 -0.11684 0.11544 0.11320 -0.10598 RFO step: Lambda0=3.209865319D-06 Lambda=-6.44126863D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04467822 RMS(Int)= 0.02709142 Iteration 2 RMS(Cart)= 0.02529523 RMS(Int)= 0.00299287 Iteration 3 RMS(Cart)= 0.00296746 RMS(Int)= 0.00003270 Iteration 4 RMS(Cart)= 0.00003087 RMS(Int)= 0.00001232 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71224 -0.00365 0.00000 -0.02415 -0.02415 2.68809 R2 2.05445 -0.00013 0.00000 0.00018 0.00018 2.05463 R3 2.06406 0.00005 0.00000 0.00129 0.00129 2.06535 R4 2.06467 -0.00021 0.00000 0.00021 0.00021 2.06488 R5 2.57382 -0.00019 0.00000 0.00054 0.00054 2.57437 R6 2.64133 -0.00019 0.00000 -0.00113 -0.00113 2.64020 R7 2.64312 -0.00006 0.00000 0.00027 0.00027 2.64339 R8 2.62645 0.00022 0.00000 0.00126 0.00126 2.62771 R9 2.04232 0.00005 0.00000 0.00010 0.00010 2.04242 R10 2.64415 -0.00032 0.00000 -0.00176 -0.00176 2.64238 R11 2.04644 -0.00003 0.00000 -0.00029 -0.00029 2.04616 R12 2.76840 0.00020 0.00000 -0.00170 -0.00170 2.76670 R13 2.65346 0.00013 0.00000 0.00098 0.00098 2.65444 R14 2.61052 0.00196 0.00000 0.00277 0.00277 2.61329 R15 2.03967 0.00015 0.00000 -0.00015 -0.00015 2.03952 R16 4.16624 -0.00025 0.00000 0.01378 0.01378 4.18002 R17 2.69069 0.00246 0.00000 0.01429 0.01429 2.70499 R18 2.04958 0.00024 0.00000 0.00080 0.00080 2.05038 R19 4.38910 0.00011 0.00000 -0.04125 -0.04125 4.34785 R20 2.68983 0.00004 0.00000 -0.00133 -0.00133 2.68849 R21 2.68914 -0.00003 0.00000 -0.00176 -0.00176 2.68738 R22 2.59566 0.00001 0.00000 0.00090 0.00090 2.59657 R23 2.04458 -0.00023 0.00000 -0.00093 -0.00093 2.04365 R24 2.65333 -0.00028 0.00000 -0.00171 -0.00171 2.65162 R25 2.04207 0.00008 0.00000 -0.00010 -0.00010 2.04196 R26 2.65326 -0.00008 0.00000 -0.00203 -0.00203 2.65123 R27 2.68557 0.00020 0.00000 0.00901 0.00901 2.69458 R28 2.59440 0.00018 0.00000 0.00186 0.00186 2.59625 R29 2.04181 -0.00006 0.00000 -0.00003 -0.00003 2.04178 R30 2.04823 -0.00002 0.00000 -0.00005 -0.00005 2.04818 R31 2.35486 0.00003 0.00000 -0.00345 -0.00345 2.35141 R32 2.35328 0.00010 0.00000 -0.00141 -0.00141 2.35187 R33 2.61418 -0.00008 0.00000 -0.00087 -0.00087 2.61331 R34 2.04872 0.00003 0.00000 0.00027 0.00027 2.04899 R35 2.04705 0.00001 0.00000 -0.00004 -0.00004 2.04700 R36 1.82705 -0.00128 0.00000 -0.00411 -0.00411 1.82294 R37 1.83622 0.00074 0.00000 0.00133 0.00133 1.83755 R38 1.82460 -0.00101 0.00000 -0.00360 -0.00360 1.82100 A1 1.84582 -0.00036 0.00000 0.00130 0.00129 1.84711 A2 1.93570 0.00043 0.00000 0.00781 0.00780 1.94350 A3 1.93918 -0.00041 0.00000 0.00070 0.00069 1.93987 A4 1.91383 -0.00004 0.00000 -0.00455 -0.00455 1.90927 A5 1.91187 0.00030 0.00000 -0.00186 -0.00186 1.91001 A6 1.91619 0.00007 0.00000 -0.00341 -0.00342 1.91278 A7 2.06973 -0.00119 0.00000 -0.00382 -0.00382 2.06590 A8 2.17287 0.00008 0.00000 0.00062 0.00060 2.17347 A9 2.02722 -0.00015 0.00000 -0.00135 -0.00138 2.02584 A10 2.08307 0.00007 0.00000 0.00081 0.00080 2.08387 A11 2.09043 -0.00000 0.00000 -0.00011 -0.00010 2.09033 A12 2.11170 -0.00006 0.00000 -0.00006 -0.00006 2.11164 A13 2.08104 0.00006 0.00000 0.00018 0.00017 2.08121 A14 2.12595 -0.00004 0.00000 -0.00062 -0.00062 2.12533 A15 2.06229 -0.00004 0.00000 -0.00006 -0.00007 2.06222 A16 2.09486 0.00008 0.00000 0.00070 0.00069 2.09556 A17 2.15597 -0.00029 0.00000 -0.00023 -0.00024 2.15573 A18 2.04765 0.00001 0.00000 0.00064 0.00064 2.04828 A19 2.07955 0.00028 0.00000 -0.00046 -0.00047 2.07908 A20 2.15884 -0.00003 0.00000 0.00297 0.00295 2.16179 A21 1.98973 -0.00014 0.00000 -0.00067 -0.00069 1.98904 A22 1.67001 0.00029 0.00000 -0.00485 -0.00485 1.66516 A23 2.06585 0.00016 0.00000 0.00161 0.00160 2.06744 A24 1.91817 -0.00027 0.00000 -0.00365 -0.00364 1.91453 A25 1.43929 0.00002 0.00000 -0.00153 -0.00153 1.43776 A26 2.18818 0.00027 0.00000 -0.00085 -0.00091 2.18727 A27 2.07581 -0.00033 0.00000 -0.00177 -0.00173 2.07408 A28 1.54332 0.00010 0.00000 0.02475 0.02476 1.56808 A29 2.01586 0.00006 0.00000 0.00196 0.00194 2.01781 A30 1.66289 -0.00018 0.00000 -0.00637 -0.00637 1.65652 A31 1.58270 0.00005 0.00000 -0.01266 -0.01264 1.57006 A32 2.15922 0.00040 0.00000 0.00251 0.00251 2.16172 A33 2.08786 -0.00023 0.00000 -0.00287 -0.00287 2.08498 A34 2.03609 -0.00017 0.00000 0.00038 0.00038 2.03647 A35 2.12300 0.00008 0.00000 0.00001 0.00001 2.12302 A36 2.09017 0.00005 0.00000 0.00225 0.00224 2.09241 A37 2.06997 -0.00013 0.00000 -0.00225 -0.00225 2.06772 A38 2.09458 -0.00002 0.00000 -0.00122 -0.00122 2.09335 A39 2.10463 0.00014 0.00000 0.00229 0.00229 2.10692 A40 2.08396 -0.00011 0.00000 -0.00107 -0.00107 2.08289 A41 2.09430 0.00015 0.00000 0.00228 0.00228 2.09658 A42 2.09623 -0.00094 0.00000 -0.00575 -0.00575 2.09048 A43 2.09264 0.00079 0.00000 0.00348 0.00348 2.09611 A44 2.08753 -0.00017 0.00000 -0.00177 -0.00177 2.08576 A45 2.08600 0.00011 0.00000 0.00174 0.00174 2.08774 A46 2.10966 0.00006 0.00000 0.00003 0.00003 2.10969 A47 2.13081 0.00013 0.00000 0.00032 0.00032 2.13113 A48 2.07147 -0.00008 0.00000 0.00014 0.00014 2.07161 A49 2.08091 -0.00006 0.00000 -0.00046 -0.00046 2.08045 A50 2.07481 0.00094 0.00000 0.00612 0.00609 2.08090 A51 2.08587 -0.00236 0.00000 -0.01707 -0.01710 2.06876 A52 2.12248 0.00142 0.00000 0.01105 0.01102 2.13350 A53 2.12356 0.00004 0.00000 0.00003 0.00003 2.12359 A54 2.07969 0.00004 0.00000 0.00138 0.00138 2.08107 A55 2.07993 -0.00008 0.00000 -0.00140 -0.00140 2.07853 A56 2.09566 -0.00008 0.00000 -0.00075 -0.00074 2.09491 A57 2.07654 0.00004 0.00000 0.00018 0.00018 2.07672 A58 2.11099 0.00004 0.00000 0.00057 0.00056 2.11156 A59 1.68470 0.00039 0.00000 0.02186 0.02186 1.70656 A60 1.82279 0.00022 0.00000 0.00146 0.00146 1.82425 A61 3.24960 -0.00074 0.00000 -0.02828 -0.02828 3.22132 A62 3.09477 -0.00022 0.00000 -0.00134 -0.00134 3.09343 D1 3.08044 0.00016 0.00000 0.08798 0.08798 -3.11477 D2 -1.12913 0.00013 0.00000 0.08747 0.08747 -1.04166 D3 1.00731 0.00023 0.00000 0.08906 0.08906 1.09637 D4 0.07014 -0.00030 0.00000 -0.13436 -0.13436 -0.06422 D5 -3.07974 -0.00029 0.00000 -0.12263 -0.12263 3.08081 D6 3.13910 0.00003 0.00000 0.01327 0.01328 -3.13081 D7 0.00119 0.00003 0.00000 0.01174 0.01175 0.01294 D8 0.00605 0.00002 0.00000 0.00120 0.00120 0.00724 D9 -3.13186 0.00002 0.00000 -0.00033 -0.00033 -3.13219 D10 -3.13526 -0.00002 0.00000 -0.01315 -0.01314 3.13478 D11 0.00604 -0.00002 0.00000 -0.01271 -0.01271 -0.00667 D12 -0.00151 -0.00001 0.00000 -0.00205 -0.00205 -0.00356 D13 3.13979 -0.00001 0.00000 -0.00162 -0.00162 3.13817 D14 -0.00162 -0.00001 0.00000 -0.00045 -0.00045 -0.00207 D15 -3.12928 -0.00004 0.00000 -0.00138 -0.00138 -3.13066 D16 3.13636 -0.00001 0.00000 0.00105 0.00105 3.13741 D17 0.00870 -0.00004 0.00000 0.00012 0.00013 0.00882 D18 3.12802 -0.00009 0.00000 -0.00769 -0.00769 3.12033 D19 -0.00714 -0.00001 0.00000 0.00053 0.00053 -0.00660 D20 -0.02776 -0.00006 0.00000 -0.00675 -0.00675 -0.03451 D21 3.12027 0.00002 0.00000 0.00147 0.00147 3.12174 D22 -0.40866 0.00011 0.00000 -0.00144 -0.00144 -0.41010 D23 3.13070 0.00011 0.00000 -0.01252 -0.01252 3.11818 D24 1.65999 -0.00003 0.00000 -0.00869 -0.00869 1.65130 D25 2.72638 0.00002 0.00000 -0.00980 -0.00980 2.71658 D26 -0.01745 0.00002 0.00000 -0.02088 -0.02088 -0.03832 D27 -1.48815 -0.00012 0.00000 -0.01705 -0.01705 -1.50520 D28 0.01180 0.00002 0.00000 -0.00140 -0.00141 0.01039 D29 -3.13493 0.00002 0.00000 0.00166 0.00167 -3.13327 D30 -3.12365 0.00010 0.00000 0.00644 0.00644 -3.11721 D31 0.01281 0.00010 0.00000 0.00951 0.00951 0.02232 D32 -3.01427 0.00028 0.00000 0.00160 0.00160 -3.01267 D33 0.21919 0.00026 0.00000 0.01061 0.01059 0.22978 D34 -1.35002 0.00014 0.00000 0.01134 0.01134 -1.33867 D35 -0.28653 0.00021 0.00000 0.01268 0.01268 -0.27385 D36 2.94693 0.00019 0.00000 0.02168 0.02168 2.96860 D37 1.37772 0.00007 0.00000 0.02242 0.02243 1.40014 D38 1.32126 0.00014 0.00000 0.00944 0.00944 1.33071 D39 -1.72846 0.00012 0.00000 0.01844 0.01843 -1.71003 D40 2.98551 -0.00000 0.00000 0.01918 0.01919 3.00470 D41 -2.82153 -0.00003 0.00000 -0.07687 -0.07688 -2.89840 D42 -0.57056 -0.00003 0.00000 -0.07766 -0.07765 -0.64821 D43 1.48023 0.00013 0.00000 -0.07660 -0.07660 1.40362 D44 -0.01494 0.00006 0.00000 0.00573 0.00573 -0.00921 D45 3.13403 0.00001 0.00000 0.00214 0.00214 3.13617 D46 3.03759 0.00006 0.00000 -0.00317 -0.00317 3.03442 D47 -0.09663 0.00001 0.00000 -0.00676 -0.00676 -0.10339 D48 -1.61747 0.00004 0.00000 -0.02012 -0.02012 -1.63759 D49 1.53149 -0.00002 0.00000 -0.02370 -0.02370 1.50779 D50 -2.94164 -0.00014 0.00000 0.40798 0.40788 -2.53377 D51 -0.75202 0.00013 0.00000 0.40877 0.40881 -0.34321 D52 1.26565 0.00019 0.00000 0.40958 0.40964 1.67529 D53 3.13700 -0.00005 0.00000 -0.00319 -0.00320 3.13380 D54 -0.01480 -0.00003 0.00000 -0.00154 -0.00155 -0.01634 D55 -0.01176 0.00000 0.00000 0.00028 0.00028 -0.01148 D56 3.11962 0.00002 0.00000 0.00193 0.00193 3.12156 D57 -3.13794 0.00003 0.00000 0.00272 0.00271 -3.13522 D58 0.00273 0.00002 0.00000 0.00213 0.00213 0.00486 D59 0.01052 -0.00002 0.00000 -0.00063 -0.00063 0.00989 D60 -3.13200 -0.00003 0.00000 -0.00122 -0.00122 -3.13321 D61 0.00524 0.00001 0.00000 0.00084 0.00084 0.00608 D62 3.13948 0.00001 0.00000 0.00067 0.00067 3.14014 D63 -3.12626 -0.00001 0.00000 -0.00081 -0.00081 -3.12708 D64 0.00798 -0.00001 0.00000 -0.00099 -0.00099 0.00699 D65 0.00312 -0.00000 0.00000 -0.00165 -0.00165 0.00147 D66 3.13802 0.00001 0.00000 -0.00012 -0.00012 3.13789 D67 -3.13121 -0.00000 0.00000 -0.00149 -0.00149 -3.13270 D68 0.00369 0.00001 0.00000 0.00004 0.00003 0.00372 D69 -0.00437 -0.00001 0.00000 0.00130 0.00131 -0.00306 D70 3.13588 0.00001 0.00000 0.00058 0.00058 3.13646 D71 -3.13928 -0.00001 0.00000 -0.00018 -0.00019 -3.13947 D72 0.00097 0.00000 0.00000 -0.00091 -0.00091 0.00005 D73 -3.14101 0.00036 0.00000 -0.00006 -0.00006 -3.14107 D74 0.00814 -0.00040 0.00000 -0.01426 -0.01426 -0.00612 D75 -0.00611 0.00037 0.00000 0.00146 0.00146 -0.00465 D76 -3.14015 -0.00039 0.00000 -0.01274 -0.01274 3.13030 D77 -0.00272 0.00002 0.00000 -0.00016 -0.00016 -0.00287 D78 3.13980 0.00003 0.00000 0.00043 0.00043 3.14023 D79 3.14024 0.00000 0.00000 0.00058 0.00058 3.14082 D80 -0.00042 0.00002 0.00000 0.00117 0.00117 0.00074 D81 -0.00765 -0.00001 0.00000 0.00220 0.00220 -0.00545 D82 3.13424 -0.00001 0.00000 0.00175 0.00176 3.13600 D83 3.13908 -0.00001 0.00000 -0.00088 -0.00088 3.13820 D84 -0.00222 -0.00001 0.00000 -0.00132 -0.00132 -0.00353 Item Value Threshold Converged? Maximum Force 0.003647 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.436218 0.001800 NO RMS Displacement 0.060451 0.001200 NO Predicted change in Energy=-4.712864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.083191 -0.919912 -0.330650 2 8 0 -6.362282 0.008275 0.470727 3 6 0 -5.014887 0.105543 0.294886 4 6 0 -4.269276 -0.697663 -0.571659 5 6 0 -2.893117 -0.521110 -0.664274 6 6 0 -2.222755 0.447624 0.088973 7 6 0 -0.773401 0.649019 0.040726 8 6 0 0.127459 -0.325656 -0.347671 9 6 0 1.552278 -0.215723 -0.265423 10 6 0 2.231551 0.934172 0.224859 11 6 0 3.602921 0.987164 0.292167 12 6 0 4.367955 -0.108483 -0.135842 13 6 0 3.735344 -1.257356 -0.634061 14 6 0 2.363561 -1.301574 -0.695677 15 1 0 1.880022 -2.191073 -1.082611 16 1 0 4.332552 -2.094416 -0.965842 17 7 0 5.790996 -0.047961 -0.068666 18 8 0 6.459415 -1.025204 -0.451446 19 8 0 6.321941 0.989984 0.366863 20 1 0 4.103539 1.868800 0.665943 21 1 0 1.665767 1.797206 0.548278 22 1 0 -0.246557 -1.218597 -0.837592 23 1 0 -0.421584 1.453992 0.667673 24 6 0 -2.996237 1.249301 0.944624 25 6 0 -4.365072 1.085128 1.053078 26 1 0 -4.950063 1.706283 1.720411 27 1 0 -2.508592 2.015388 1.537052 28 1 0 -2.342309 -1.150809 -1.351661 29 1 0 -4.746121 -1.456419 -1.175843 30 1 0 -8.126684 -0.810037 -0.045710 31 1 0 -6.972211 -0.697186 -1.394883 32 1 0 -6.758849 -1.944848 -0.135008 33 8 0 -0.836538 2.254248 -1.479820 34 1 0 0.101005 2.255927 -1.706913 35 1 0 -0.109444 -1.351040 1.698316 36 8 0 -0.128826 -1.821574 2.549058 37 1 0 0.771420 -2.144330 2.667238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422478 0.000000 3 C 2.391806 1.362298 0.000000 4 C 2.832948 2.442456 1.397131 0.000000 5 C 4.222211 3.688303 2.411346 1.390526 0.000000 6 C 5.066564 4.180245 2.820535 2.436465 1.398288 7 C 6.512520 5.641901 4.283710 3.796013 2.521790 8 C 7.235116 6.549659 5.200244 4.418126 3.043406 9 C 8.664378 7.951877 6.598849 5.849490 4.473687 10 C 9.513707 8.647063 7.293997 6.749672 5.400983 11 C 10.872802 10.014758 8.662787 8.096686 6.737075 12 C 11.481511 10.748002 9.395161 8.668265 7.291959 13 C 10.828048 10.236427 8.904324 8.024406 6.669293 14 C 9.461502 8.900367 7.576456 6.661427 5.314393 15 H 9.084078 8.670961 7.396737 6.348638 5.074114 16 H 11.493568 10.993840 9.685240 8.723402 7.401116 17 N 12.906341 12.165372 10.813087 10.093770 8.717364 18 O 13.543554 12.896294 11.554013 10.734363 9.368525 19 O 13.558459 12.722581 11.371504 10.765819 9.394889 20 H 11.572080 10.631702 9.294754 8.844344 7.512279 21 H 9.203234 8.225319 6.896164 6.534782 5.256263 22 H 6.861907 6.373304 5.076695 4.065017 2.742409 23 H 7.142064 6.117253 4.801637 4.579333 3.432723 24 C 4.799479 3.618700 2.409417 2.776763 2.394481 25 C 3.650077 2.342562 1.398821 2.413978 2.774157 26 H 3.956512 2.537579 2.144456 3.390577 3.857334 27 H 5.747282 4.473978 3.387034 3.860999 3.380461 28 H 4.855073 4.563415 3.381155 2.127662 1.082779 29 H 2.542456 2.732854 2.162175 1.080801 2.137786 30 H 1.087263 2.012325 3.261529 3.894720 5.277909 31 H 1.092938 2.085710 2.707547 2.825519 4.147747 32 H 1.092688 2.082995 2.725861 2.818530 4.153437 33 O 7.100462 6.275578 5.022461 4.617600 3.549260 34 H 7.974505 7.181096 5.899466 5.395540 4.214712 35 H 7.275694 6.515573 5.306093 4.783710 3.744255 36 O 7.580825 6.820835 5.715651 5.305221 4.433736 37 H 8.495966 7.768402 6.646152 6.163758 5.211779 6 7 8 9 10 6 C 0.000000 7 C 1.464075 0.000000 8 C 2.512395 1.382893 0.000000 9 C 3.849220 2.500057 1.431418 0.000000 10 C 4.482860 3.024062 2.518364 1.422690 0.000000 11 C 5.854135 4.396562 3.769844 2.441922 1.374044 12 C 6.617950 5.199858 4.251334 2.820697 2.404466 13 C 6.239285 4.941496 3.737234 2.446768 2.793194 14 C 4.970882 3.766647 2.464483 1.422101 2.421441 15 H 5.016783 4.045820 2.662967 2.162689 3.405908 16 H 7.109617 5.883058 4.603635 3.427827 3.873541 17 N 8.030608 6.602201 5.677201 4.246598 3.704105 18 O 8.822775 7.440355 6.371327 4.976933 4.708650 19 O 8.566401 7.111013 6.372839 4.960162 4.093235 20 H 6.509580 5.065896 4.653199 3.423684 2.138323 21 H 4.141611 2.743262 2.770498 2.174138 1.081452 22 H 2.745938 2.130023 1.085013 2.137507 3.450251 23 H 2.142869 1.079267 2.121206 2.748590 2.739602 24 C 1.404671 2.473534 3.729342 4.929452 5.286505 25 C 2.434221 3.757013 4.912763 6.200458 6.650125 26 H 3.418190 4.624246 5.846962 7.065272 7.376205 27 H 2.153258 2.667741 3.997678 4.971663 5.035854 28 H 2.155158 2.763982 2.790812 4.149953 5.268088 29 H 3.404778 4.657834 5.071122 6.483673 7.507649 30 H 6.037899 7.497139 8.273855 9.699679 10.507544 31 H 5.105854 6.503729 7.186098 8.612456 9.486523 32 H 5.133248 6.525690 7.077305 8.490095 9.446986 33 O 2.765249 2.211969 2.977744 3.644442 3.749893 34 H 3.448917 2.530016 2.917672 3.208293 3.165123 35 H 3.207999 2.681171 2.300782 2.811856 3.587970 36 O 3.947888 3.579251 3.270243 3.650503 4.308992 37 H 4.725543 4.133744 3.579377 3.595798 4.192180 11 12 13 14 15 11 C 0.000000 12 C 1.403178 0.000000 13 C 2.431729 1.402971 0.000000 14 C 2.783913 2.398849 1.373878 0.000000 15 H 3.867763 3.379847 2.124911 1.083853 0.000000 16 H 3.407504 2.152692 1.080465 2.139746 2.457210 17 N 2.447316 1.425911 2.451125 3.702972 4.573482 18 O 3.572414 2.305253 2.740037 4.112426 4.767438 19 O 2.720047 2.297260 3.569716 4.695637 5.652500 20 H 1.080560 2.149982 3.405647 3.864299 4.948135 21 H 2.115260 3.376609 3.874458 3.411273 4.314172 22 H 4.578233 4.797762 3.987287 2.615289 2.351187 23 H 4.068854 5.101632 5.130884 4.148361 4.652675 24 C 6.636513 7.565864 7.354574 6.158326 6.302679 25 C 8.004842 8.894042 8.599442 7.350441 7.368572 26 H 8.701181 9.672875 9.474333 8.268844 8.348436 27 H 6.321201 7.388931 7.376403 6.302792 6.619432 28 H 6.528312 6.898718 6.120798 4.753762 4.356904 29 H 8.822282 9.271727 8.501083 7.127560 6.667397 30 H 11.871298 12.514643 11.885031 10.521848 10.154633 31 H 10.840507 11.425022 10.749157 9.381408 8.982830 32 H 10.777080 11.277323 10.528523 9.162233 8.694175 33 O 4.945123 5.871586 5.826558 4.847617 5.224783 34 H 4.227233 5.124994 5.167455 4.335617 4.830162 35 H 4.607180 4.995516 4.497905 3.442296 3.520964 36 O 5.187340 5.510391 5.038095 4.124403 4.166656 37 H 4.844029 4.993695 4.524394 3.815016 3.910569 16 17 18 19 20 16 H 0.000000 17 N 2.668326 0.000000 18 O 2.435439 1.244311 0.000000 19 O 3.904779 1.244555 2.179338 0.000000 20 H 4.292115 2.657279 3.895378 2.404802 0.000000 21 H 4.954697 4.561006 5.651947 4.729109 2.441659 22 H 4.663876 6.197877 6.719863 7.033755 5.542199 23 H 6.153160 6.433833 7.399121 6.766160 4.544096 24 C 8.278977 8.940085 9.825057 9.339673 7.132199 25 C 9.478090 10.280463 11.130436 10.709444 8.513600 26 H 10.384036 11.029439 11.931227 11.375555 9.116250 27 H 8.363983 8.701661 9.675974 8.966555 6.670877 28 H 6.752260 8.307407 8.848532 9.088760 7.398495 29 H 9.103485 10.688332 11.237203 11.439705 9.631497 30 H 12.559013 13.938547 14.593327 14.566161 12.540373 31 H 11.398859 12.848339 13.468714 13.516093 11.554373 32 H 11.123481 12.692565 13.253995 13.415372 11.540230 33 O 6.774551 7.156517 8.064942 7.500162 5.399743 34 H 6.113973 6.353562 7.264392 6.678563 4.669110 35 H 5.232750 6.295668 6.919361 6.972509 5.402073 36 O 5.686199 6.711370 7.283004 7.367444 5.922659 37 H 5.087575 6.089013 6.582699 6.776720 5.586897 21 22 23 24 25 21 H 0.000000 22 H 3.830494 0.000000 23 H 2.118747 3.072326 0.000000 24 C 4.710794 4.102140 2.597583 0.000000 25 C 6.093677 5.083694 3.979409 1.382904 0.000000 26 H 6.719477 6.100924 4.656074 2.151305 1.083228 27 H 4.295411 4.605908 2.329504 1.084277 2.132166 28 H 5.325903 2.158944 3.814693 3.385421 3.856650 29 H 7.393983 4.518524 5.529074 3.857382 3.401874 30 H 10.150992 7.930347 8.062462 5.616326 4.353011 31 H 9.198507 6.768816 7.196695 5.007042 3.995789 32 H 9.243593 6.590222 7.235837 5.052272 4.040108 33 O 3.253244 3.580668 2.329017 3.398845 4.498107 34 H 2.782947 3.598449 2.560246 4.199625 5.379049 35 H 3.792812 2.543063 3.004640 3.957701 4.945868 36 O 4.507689 3.441925 3.788753 4.497391 5.350948 37 H 4.563503 3.765248 4.285959 5.355313 6.278412 26 27 28 29 30 26 H 0.000000 27 H 2.467782 0.000000 28 H 4.939735 4.289186 0.000000 29 H 4.293316 4.941637 2.429531 0.000000 30 H 4.420630 6.484683 5.939749 3.622597 0.000000 31 H 4.423890 5.989841 4.652272 2.362179 1.779272 32 H 4.477170 6.045158 4.649362 2.317967 1.779534 33 O 5.240499 3.457504 3.725344 5.398731 8.036961 34 H 6.128780 4.170272 4.207355 6.128473 8.936140 35 H 5.725321 4.136998 3.785253 5.456250 8.222557 36 O 6.031314 4.627063 4.534870 5.943706 8.468870 37 H 6.961255 5.416554 5.180149 6.759124 9.397695 31 32 33 34 35 31 H 0.000000 32 H 1.785908 0.000000 33 O 6.809160 7.383407 0.000000 34 H 7.671286 8.196036 0.964656 0.000000 35 H 7.555989 6.923025 4.860794 4.964885 0.000000 36 O 7.978147 7.153784 5.774517 5.898485 0.972389 37 H 8.863344 8.037247 6.255487 6.240586 1.531026 36 37 36 O 0.000000 37 H 0.963629 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.002080 -0.830765 -0.720525 2 8 0 -6.304387 -0.091968 0.274889 3 6 0 -4.954289 0.043243 0.153202 4 6 0 -4.185293 -0.556461 -0.847286 5 6 0 -2.808716 -0.361343 -0.870231 6 6 0 -2.160823 0.427172 0.085639 7 6 0 -0.712165 0.637321 0.112911 8 6 0 0.203179 -0.230963 -0.453324 9 6 0 1.625188 -0.137909 -0.318465 10 6 0 2.286280 0.883404 0.419047 11 6 0 3.655551 0.923863 0.526075 12 6 0 4.436746 -0.054540 -0.107465 13 6 0 3.822465 -1.073072 -0.851494 14 6 0 2.452602 -1.106164 -0.951111 15 1 0 1.983278 -1.894481 -1.528196 16 1 0 4.432116 -1.819517 -1.339909 17 7 0 5.857628 -0.006583 0.002161 18 8 0 6.540486 -0.879065 -0.564221 19 8 0 6.372329 0.916610 0.659212 20 1 0 4.142279 1.707322 1.089011 21 1 0 1.708046 1.657073 0.905483 22 1 0 -0.154468 -1.000582 -1.129363 23 1 0 -0.378991 1.291882 0.903709 24 6 0 -2.957444 1.027631 1.074549 25 6 0 -4.327114 0.841271 1.115753 26 1 0 -4.930129 1.305625 1.886551 27 1 0 -2.487490 1.651796 1.826359 28 1 0 -2.239399 -0.829870 -1.663183 29 1 0 -4.644254 -1.170947 -1.608793 30 1 0 -8.052030 -0.786011 -0.441702 31 1 0 -6.870328 -0.387306 -1.710727 32 1 0 -6.675013 -1.873185 -0.739395 33 8 0 -0.754238 2.528211 -1.034073 34 1 0 0.187825 2.579990 -1.235065 35 1 0 -0.069631 -1.667188 1.323311 36 8 0 -0.103664 -2.307380 2.054431 37 1 0 0.796061 -2.645923 2.121243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9042989 0.0963123 0.0938686 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.6804394377 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.98D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999973 -0.007389 -0.000224 -0.000420 Ang= -0.85 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27054027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2466. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1241 960. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2315. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2116 1954. Error on total polarization charges = 0.02514 SCF Done: E(RB3LYP) = -1012.42252275 A.U. after 15 cycles NFock= 15 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 -0.001935190 -0.002332746 -0.001136844 2 8 0.001580147 0.002549433 0.000792114 3 6 0.000397767 0.000211924 0.000489470 4 6 -0.000065066 0.000019597 -0.000261319 5 6 -0.000210893 0.000058147 -0.000049964 6 6 -0.000283502 -0.000108299 0.000766211 7 6 0.001268073 -0.000230553 -0.000914647 8 6 0.001342650 0.000887307 0.000140028 9 6 -0.001918829 -0.000481953 -0.000024063 10 6 -0.000180680 -0.000163675 0.000052457 11 6 -0.000157860 -0.000179309 -0.000129854 12 6 0.001009769 -0.000756173 0.000078758 13 6 0.000075674 0.000138741 0.000061019 14 6 0.000016319 -0.000045672 -0.000095694 15 1 0.000004370 0.000016151 0.000010387 16 1 0.000075893 -0.000054829 0.000003486 17 7 -0.002948087 0.001359316 -0.000756152 18 8 0.000013843 0.000270366 0.000518155 19 8 0.002130101 -0.000766364 0.000223066 20 1 -0.000184889 -0.000021313 -0.000024094 21 1 -0.000249346 0.000062620 0.000044644 22 1 0.000179235 0.000040784 0.000021640 23 1 0.000151194 0.000031612 0.000249022 24 6 -0.000017552 0.000147502 -0.000127426 25 6 -0.000038633 -0.000370827 0.000048076 26 1 -0.000001103 -0.000001117 0.000007239 27 1 0.000104937 -0.000064594 -0.000106787 28 1 0.000017891 -0.000068897 -0.000008136 29 1 0.000050112 0.000027879 -0.000001330 30 1 -0.000149217 -0.000211244 -0.000019641 31 1 0.000242712 0.000158187 0.000070170 32 1 -0.000227064 -0.000281078 -0.000132478 33 8 -0.001118118 0.000353737 0.000144176 34 1 0.000954999 -0.000218721 -0.000162578 35 1 0.000322232 0.000448067 -0.000056476 36 8 -0.001018481 -0.000126940 0.000114307 37 1 0.000766590 -0.000297067 0.000173057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948087 RMS 0.000697390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003477159 RMS 0.000497183 Search for a saddle point. Step number 46 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06491 -0.00030 0.00037 0.00241 0.00262 Eigenvalues --- 0.00512 0.00736 0.00927 0.01192 0.01387 Eigenvalues --- 0.01422 0.01527 0.01634 0.01678 0.01723 Eigenvalues --- 0.01734 0.01896 0.02053 0.02102 0.02191 Eigenvalues --- 0.02250 0.02336 0.02477 0.02598 0.02667 Eigenvalues --- 0.02692 0.02705 0.02733 0.02876 0.03843 Eigenvalues --- 0.04563 0.05776 0.06144 0.06269 0.07204 Eigenvalues --- 0.07393 0.07795 0.08223 0.08412 0.08496 Eigenvalues --- 0.10407 0.10662 0.10850 0.11059 0.11147 Eigenvalues --- 0.11374 0.11749 0.11898 0.12338 0.12643 Eigenvalues --- 0.13280 0.13922 0.14699 0.15474 0.15560 Eigenvalues --- 0.16279 0.16750 0.17078 0.17204 0.17979 Eigenvalues --- 0.18851 0.19080 0.19320 0.19832 0.21074 Eigenvalues --- 0.23268 0.23720 0.24309 0.27192 0.27789 Eigenvalues --- 0.28184 0.29006 0.29616 0.32184 0.32583 Eigenvalues --- 0.33068 0.33225 0.33483 0.33854 0.33868 Eigenvalues --- 0.34638 0.34758 0.34902 0.34974 0.35166 Eigenvalues --- 0.35602 0.35691 0.36046 0.36659 0.38155 Eigenvalues --- 0.38764 0.39145 0.40532 0.41404 0.41673 Eigenvalues --- 0.42933 0.43197 0.43465 0.43691 0.44714 Eigenvalues --- 0.45980 0.46961 0.48117 0.48759 0.53871 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 -0.85113 0.19587 0.18904 -0.12410 0.12068 D37 D23 D36 D24 D26 1 -0.11992 0.11662 -0.11552 -0.11318 0.10571 RFO step: Lambda0=9.898130446D-07 Lambda=-4.87285477D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05571102 RMS(Int)= 0.02817349 Iteration 2 RMS(Cart)= 0.02497991 RMS(Int)= 0.00362877 Iteration 3 RMS(Cart)= 0.00365453 RMS(Int)= 0.00005710 Iteration 4 RMS(Cart)= 0.00005438 RMS(Int)= 0.00000900 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68809 0.00348 0.00000 0.02251 0.02251 2.71060 R2 2.05463 0.00012 0.00000 -0.00018 -0.00018 2.05445 R3 2.06535 -0.00002 0.00000 -0.00126 -0.00126 2.06409 R4 2.06488 0.00018 0.00000 -0.00021 -0.00021 2.06467 R5 2.57437 0.00044 0.00000 0.00041 0.00041 2.57478 R6 2.64020 0.00001 0.00000 0.00009 0.00010 2.64029 R7 2.64339 -0.00002 0.00000 -0.00024 -0.00024 2.64315 R8 2.62771 -0.00003 0.00000 -0.00018 -0.00018 2.62753 R9 2.04242 -0.00004 0.00000 -0.00009 -0.00009 2.04233 R10 2.64238 0.00022 0.00000 0.00066 0.00066 2.64305 R11 2.04616 0.00005 0.00000 -0.00033 -0.00033 2.04583 R12 2.76670 0.00058 0.00000 0.00492 0.00492 2.77162 R13 2.65444 -0.00017 0.00000 -0.00061 -0.00061 2.65384 R14 2.61329 -0.00082 0.00000 -0.00101 -0.00101 2.61227 R15 2.03952 0.00022 0.00000 0.00107 0.00107 2.04058 R16 4.18002 0.00012 0.00000 0.01322 0.01322 4.19324 R17 2.70499 -0.00235 0.00000 -0.01210 -0.01210 2.69289 R18 2.05038 -0.00011 0.00000 -0.00088 -0.00088 2.04950 R19 4.34785 0.00019 0.00000 -0.03325 -0.03325 4.31460 R20 2.68849 -0.00032 0.00000 0.00013 0.00013 2.68863 R21 2.68738 -0.00011 0.00000 0.00075 0.00075 2.68813 R22 2.59657 0.00011 0.00000 -0.00053 -0.00053 2.59604 R23 2.04365 0.00020 0.00000 0.00056 0.00056 2.04421 R24 2.65162 0.00016 0.00000 0.00115 0.00115 2.65277 R25 2.04196 -0.00011 0.00000 0.00001 0.00001 2.04197 R26 2.65123 -0.00009 0.00000 0.00133 0.00133 2.65257 R27 2.69458 -0.00077 0.00000 -0.01149 -0.01149 2.68310 R28 2.59625 -0.00009 0.00000 -0.00126 -0.00126 2.59499 R29 2.04178 0.00008 0.00000 -0.00003 -0.00003 2.04176 R30 2.04818 -0.00002 0.00000 -0.00010 -0.00010 2.04809 R31 2.35141 -0.00037 0.00000 0.00223 0.00223 2.35364 R32 2.35187 0.00035 0.00000 0.00413 0.00413 2.35600 R33 2.61331 0.00020 0.00000 0.00055 0.00055 2.61386 R34 2.04899 -0.00006 0.00000 -0.00005 -0.00005 2.04894 R35 2.04700 0.00000 0.00000 0.00007 0.00007 2.04707 R36 1.82294 0.00096 0.00000 0.00220 0.00220 1.82513 R37 1.83755 0.00046 0.00000 0.00033 0.00033 1.83788 R38 1.82100 0.00084 0.00000 0.00223 0.00223 1.82322 A1 1.84711 0.00031 0.00000 -0.00143 -0.00144 1.84568 A2 1.94350 -0.00056 0.00000 -0.00640 -0.00641 1.93709 A3 1.93987 0.00052 0.00000 -0.00180 -0.00181 1.93807 A4 1.90927 0.00009 0.00000 0.00311 0.00310 1.91237 A5 1.91001 -0.00030 0.00000 0.00334 0.00333 1.91334 A6 1.91278 -0.00006 0.00000 0.00327 0.00326 1.91604 A7 2.06590 0.00091 0.00000 0.00141 0.00141 2.06731 A8 2.17347 -0.00003 0.00000 -0.00006 -0.00007 2.17340 A9 2.02584 0.00010 0.00000 0.00058 0.00057 2.02641 A10 2.08387 -0.00007 0.00000 -0.00050 -0.00051 2.08336 A11 2.09033 -0.00006 0.00000 -0.00024 -0.00024 2.09009 A12 2.11164 0.00007 0.00000 0.00044 0.00044 2.11208 A13 2.08121 -0.00001 0.00000 -0.00020 -0.00020 2.08101 A14 2.12533 0.00016 0.00000 0.00096 0.00096 2.12629 A15 2.06222 -0.00010 0.00000 -0.00261 -0.00261 2.05962 A16 2.09556 -0.00006 0.00000 0.00164 0.00164 2.09720 A17 2.15573 -0.00022 0.00000 0.00137 0.00137 2.15710 A18 2.04828 -0.00012 0.00000 -0.00096 -0.00096 2.04732 A19 2.07908 0.00034 0.00000 -0.00037 -0.00037 2.07871 A20 2.16179 -0.00031 0.00000 0.00151 0.00150 2.16329 A21 1.98904 0.00020 0.00000 0.00027 0.00027 1.98931 A22 1.66516 0.00005 0.00000 0.00071 0.00071 1.66587 A23 2.06744 0.00003 0.00000 -0.00039 -0.00039 2.06705 A24 1.91453 0.00023 0.00000 -0.00073 -0.00073 1.91380 A25 1.43776 -0.00002 0.00000 -0.00411 -0.00411 1.43365 A26 2.18727 0.00001 0.00000 -0.00030 -0.00029 2.18698 A27 2.07408 0.00011 0.00000 0.00269 0.00268 2.07676 A28 1.56808 -0.00008 0.00000 0.01549 0.01549 1.58357 A29 2.01781 -0.00012 0.00000 -0.00141 -0.00147 2.01634 A30 1.65652 -0.00001 0.00000 -0.02188 -0.02188 1.63464 A31 1.57006 0.00004 0.00000 -0.00420 -0.00424 1.56582 A32 2.16172 -0.00045 0.00000 -0.00318 -0.00318 2.15855 A33 2.08498 0.00029 0.00000 0.00308 0.00308 2.08806 A34 2.03647 0.00016 0.00000 0.00010 0.00010 2.03658 A35 2.12302 -0.00004 0.00000 0.00001 0.00001 2.12303 A36 2.09241 -0.00016 0.00000 -0.00155 -0.00155 2.09086 A37 2.06772 0.00020 0.00000 0.00153 0.00153 2.06926 A38 2.09335 -0.00002 0.00000 0.00076 0.00076 2.09411 A39 2.10692 -0.00015 0.00000 -0.00248 -0.00248 2.10443 A40 2.08289 0.00016 0.00000 0.00173 0.00173 2.08462 A41 2.09658 -0.00015 0.00000 -0.00177 -0.00177 2.09481 A42 2.09048 0.00121 0.00000 0.00641 0.00641 2.09689 A43 2.09611 -0.00106 0.00000 -0.00463 -0.00463 2.09148 A44 2.08576 0.00016 0.00000 0.00143 0.00143 2.08719 A45 2.08774 -0.00012 0.00000 -0.00155 -0.00155 2.08618 A46 2.10969 -0.00004 0.00000 0.00012 0.00012 2.10981 A47 2.13113 -0.00012 0.00000 -0.00053 -0.00054 2.13059 A48 2.07161 0.00006 0.00000 -0.00007 -0.00007 2.07154 A49 2.08045 0.00006 0.00000 0.00060 0.00060 2.08105 A50 2.08090 -0.00131 0.00000 -0.00793 -0.00796 2.07294 A51 2.06876 0.00325 0.00000 0.02170 0.02166 2.09043 A52 2.13350 -0.00193 0.00000 -0.01368 -0.01371 2.11979 A53 2.12359 -0.00004 0.00000 0.00017 0.00017 2.12376 A54 2.08107 -0.00014 0.00000 -0.00291 -0.00291 2.07816 A55 2.07853 0.00017 0.00000 0.00274 0.00274 2.08126 A56 2.09491 0.00013 0.00000 0.00058 0.00058 2.09549 A57 2.07672 -0.00006 0.00000 -0.00023 -0.00023 2.07648 A58 2.11156 -0.00006 0.00000 -0.00034 -0.00035 2.11121 A59 1.70656 -0.00037 0.00000 -0.01877 -0.01877 1.68779 A60 1.82425 0.00013 0.00000 0.00358 0.00358 1.82783 A61 3.22132 -0.00059 0.00000 -0.01538 -0.01538 3.20594 A62 3.09343 -0.00032 0.00000 0.00762 0.00762 3.10105 D1 -3.11477 0.00008 0.00000 -0.01846 -0.01847 -3.13323 D2 -1.04166 0.00008 0.00000 -0.01903 -0.01904 -1.06069 D3 1.09637 -0.00003 0.00000 -0.02064 -0.02064 1.07573 D4 -0.06422 0.00054 0.00000 0.10712 0.10712 0.04290 D5 3.08081 0.00052 0.00000 0.09876 0.09876 -3.10361 D6 -3.13081 -0.00003 0.00000 -0.01134 -0.01134 3.14104 D7 0.01294 -0.00002 0.00000 -0.01082 -0.01081 0.00213 D8 0.00724 -0.00001 0.00000 -0.00272 -0.00272 0.00452 D9 -3.13219 0.00001 0.00000 -0.00220 -0.00220 -3.13439 D10 3.13478 0.00003 0.00000 0.01191 0.01191 -3.13649 D11 -0.00667 0.00001 0.00000 0.00970 0.00970 0.00302 D12 -0.00356 0.00001 0.00000 0.00401 0.00401 0.00045 D13 3.13817 -0.00001 0.00000 0.00179 0.00179 3.13996 D14 -0.00207 0.00002 0.00000 0.00077 0.00077 -0.00130 D15 -3.13066 -0.00001 0.00000 0.00055 0.00055 -3.13010 D16 3.13741 0.00000 0.00000 0.00025 0.00025 3.13766 D17 0.00882 -0.00002 0.00000 0.00004 0.00004 0.00886 D18 3.12033 0.00003 0.00000 0.00332 0.00332 3.12365 D19 -0.00660 -0.00003 0.00000 -0.00006 -0.00006 -0.00666 D20 -0.03451 0.00006 0.00000 0.00351 0.00351 -0.03100 D21 3.12174 -0.00000 0.00000 0.00012 0.00013 3.12187 D22 -0.41010 -0.00010 0.00000 0.04704 0.04704 -0.36307 D23 3.11818 0.00011 0.00000 0.04320 0.04320 -3.12181 D24 1.65130 0.00009 0.00000 0.04738 0.04738 1.69868 D25 2.71658 -0.00004 0.00000 0.05047 0.05048 2.76706 D26 -0.03832 0.00017 0.00000 0.04664 0.04664 0.00832 D27 -1.50520 0.00015 0.00000 0.05082 0.05082 -1.45438 D28 0.01039 0.00003 0.00000 0.00138 0.00137 0.01176 D29 -3.13327 0.00003 0.00000 0.00012 0.00012 -3.13315 D30 -3.11721 -0.00002 0.00000 -0.00187 -0.00187 -3.11908 D31 0.02232 -0.00002 0.00000 -0.00313 -0.00312 0.01920 D32 -3.01267 0.00020 0.00000 0.00279 0.00279 -3.00987 D33 0.22978 0.00013 0.00000 -0.00934 -0.00934 0.22045 D34 -1.33867 0.00013 0.00000 -0.01306 -0.01306 -1.35173 D35 -0.27385 0.00002 0.00000 0.00694 0.00695 -0.26690 D36 2.96860 -0.00005 0.00000 -0.00518 -0.00518 2.96342 D37 1.40014 -0.00006 0.00000 -0.00890 -0.00891 1.39124 D38 1.33071 0.00014 0.00000 0.00147 0.00148 1.33218 D39 -1.71003 0.00006 0.00000 -0.01065 -0.01065 -1.72068 D40 3.00470 0.00006 0.00000 -0.01437 -0.01438 2.99032 D41 -2.89840 0.00020 0.00000 0.08116 0.08116 -2.81724 D42 -0.64821 -0.00002 0.00000 0.08296 0.08296 -0.56525 D43 1.40362 0.00001 0.00000 0.08115 0.08115 1.48477 D44 -0.00921 -0.00001 0.00000 0.00335 0.00336 -0.00585 D45 3.13617 0.00000 0.00000 0.00356 0.00357 3.13974 D46 3.03442 0.00008 0.00000 0.01534 0.01533 3.04974 D47 -0.10339 0.00008 0.00000 0.01555 0.01554 -0.08785 D48 -1.63759 0.00010 0.00000 -0.00006 -0.00005 -1.63764 D49 1.50779 0.00011 0.00000 0.00015 0.00016 1.50795 D50 -2.53377 0.00004 0.00000 0.41821 0.41822 -2.11554 D51 -0.34321 0.00006 0.00000 0.41767 0.41761 0.07440 D52 1.67529 -0.00007 0.00000 0.41552 0.41556 2.09085 D53 3.13380 0.00003 0.00000 0.00032 0.00032 3.13412 D54 -0.01634 0.00002 0.00000 -0.00032 -0.00032 -0.01666 D55 -0.01148 0.00002 0.00000 0.00012 0.00012 -0.01136 D56 3.12156 0.00001 0.00000 -0.00052 -0.00052 3.12104 D57 -3.13522 -0.00001 0.00000 0.00035 0.00035 -3.13487 D58 0.00486 -0.00002 0.00000 -0.00033 -0.00034 0.00453 D59 0.00989 -0.00001 0.00000 0.00055 0.00055 0.01044 D60 -3.13321 -0.00001 0.00000 -0.00013 -0.00013 -3.13334 D61 0.00608 -0.00002 0.00000 -0.00120 -0.00120 0.00487 D62 3.14014 -0.00001 0.00000 -0.00067 -0.00067 3.13947 D63 -3.12708 -0.00001 0.00000 -0.00056 -0.00056 -3.12764 D64 0.00699 -0.00000 0.00000 -0.00003 -0.00003 0.00696 D65 0.00147 0.00001 0.00000 0.00163 0.00163 0.00311 D66 3.13789 0.00001 0.00000 0.00167 0.00167 3.13956 D67 -3.13270 0.00000 0.00000 0.00112 0.00112 -3.13157 D68 0.00372 0.00001 0.00000 0.00116 0.00116 0.00488 D69 -0.00306 0.00001 0.00000 -0.00097 -0.00097 -0.00404 D70 3.13646 0.00001 0.00000 0.00009 0.00009 3.13654 D71 -3.13947 -0.00001 0.00000 -0.00104 -0.00104 -3.14051 D72 0.00005 -0.00000 0.00000 0.00002 0.00002 0.00007 D73 -3.14107 -0.00039 0.00000 -0.00018 -0.00018 -3.14125 D74 -0.00612 0.00044 0.00000 0.01458 0.01458 0.00845 D75 -0.00465 -0.00038 0.00000 -0.00013 -0.00013 -0.00479 D76 3.13030 0.00045 0.00000 0.01463 0.01463 -3.13826 D77 -0.00287 -0.00001 0.00000 -0.00012 -0.00012 -0.00300 D78 3.14023 -0.00000 0.00000 0.00056 0.00056 3.14080 D79 3.14082 -0.00001 0.00000 -0.00120 -0.00120 3.13962 D80 0.00074 -0.00001 0.00000 -0.00051 -0.00051 0.00023 D81 -0.00545 -0.00003 0.00000 -0.00339 -0.00339 -0.00884 D82 3.13600 -0.00001 0.00000 -0.00112 -0.00112 3.13487 D83 3.13820 -0.00003 0.00000 -0.00213 -0.00212 3.13608 D84 -0.00353 -0.00000 0.00000 0.00014 0.00014 -0.00340 Item Value Threshold Converged? Maximum Force 0.003477 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.467485 0.001800 NO RMS Displacement 0.066693 0.001200 NO Predicted change in Energy=-3.781838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.084435 -0.964144 -0.295757 2 8 0 -6.373683 0.058960 0.415273 3 6 0 -5.021941 0.135964 0.262617 4 6 0 -4.272319 -0.686265 -0.582441 5 6 0 -2.894124 -0.520373 -0.662157 6 6 0 -2.224288 0.455204 0.083339 7 6 0 -0.771032 0.649572 0.045681 8 6 0 0.126335 -0.315626 -0.371493 9 6 0 1.544843 -0.216578 -0.278275 10 6 0 2.223178 0.912431 0.259727 11 6 0 3.593916 0.959993 0.337450 12 6 0 4.360783 -0.120662 -0.125923 13 6 0 3.727643 -1.248141 -0.672031 14 6 0 2.356913 -1.287337 -0.744668 15 1 0 1.874027 -2.160367 -1.168064 16 1 0 4.325827 -2.073373 -1.030560 17 7 0 5.777791 -0.074053 -0.049489 18 8 0 6.433050 -1.046885 -0.468402 19 8 0 6.338846 0.926406 0.439038 20 1 0 4.091438 1.827126 0.747533 21 1 0 1.655411 1.763365 0.611479 22 1 0 -0.248103 -1.195017 -0.884044 23 1 0 -0.416203 1.434250 0.697151 24 6 0 -3.001638 1.274990 0.917530 25 6 0 -4.372800 1.120805 1.014320 26 1 0 -4.960397 1.755734 1.666282 27 1 0 -2.512666 2.046044 1.502322 28 1 0 -2.342435 -1.165567 -1.334018 29 1 0 -4.747301 -1.451216 -1.180160 30 1 0 -8.131440 -0.832097 -0.034466 31 1 0 -6.959357 -0.849611 -1.374780 32 1 0 -6.752110 -1.958568 0.011504 33 8 0 -0.818636 2.310023 -1.425524 34 1 0 0.106854 2.248632 -1.694791 35 1 0 -0.074930 -1.406937 1.623871 36 8 0 -0.095322 -1.902650 2.460371 37 1 0 0.818034 -1.896948 2.771177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434390 0.000000 3 C 2.403310 1.362513 0.000000 4 C 2.840316 2.442647 1.397182 0.000000 5 C 4.229644 3.688335 2.411139 1.390431 0.000000 6 C 5.077331 4.181468 2.821510 2.437344 1.398640 7 C 6.525313 5.645805 4.287316 3.799738 2.525336 8 C 7.240270 6.558167 5.206800 4.419279 3.041312 9 C 8.661616 7.953615 6.598447 5.844014 4.465880 10 C 9.511138 8.640523 7.286608 6.742148 5.393475 11 C 10.868782 10.008544 8.655496 8.089130 6.729439 12 C 11.477513 10.749601 9.394271 8.663647 7.285670 13 C 10.822350 10.243414 8.907555 8.020170 6.661647 14 C 9.457538 8.909618 7.582078 6.658403 5.307394 15 H 9.079973 8.686605 7.407723 6.347717 5.067621 16 H 11.487576 11.005308 9.691968 8.720837 7.394270 17 N 12.895339 12.161087 10.806282 10.082835 8.704980 18 O 13.518840 12.884727 11.539079 10.712048 9.344031 19 O 13.575661 12.742112 11.389618 10.781510 9.410288 20 H 11.566321 10.618643 9.281640 8.833935 7.503069 21 H 9.200396 8.210350 6.881655 6.524118 5.247464 22 H 6.865480 6.386190 5.086833 4.067445 2.739673 23 H 7.155660 6.120657 4.804913 4.582965 3.436329 24 C 4.811966 3.619625 2.409962 2.776881 2.393804 25 C 3.662824 2.343055 1.398697 2.413554 2.773179 26 H 3.969744 2.538000 2.144228 3.390215 3.856394 27 H 5.761544 4.476342 3.388471 3.861104 3.378901 28 H 4.858510 4.561847 3.379790 2.125806 1.082605 29 H 2.545898 2.733342 2.162446 1.080753 2.137537 30 H 1.087166 2.021374 3.270227 3.900558 5.283999 31 H 1.092270 2.091126 2.721399 2.806182 4.140332 32 H 1.092578 2.092045 2.728297 2.849717 4.172084 33 O 7.159384 6.270117 5.024353 4.649350 3.591868 34 H 7.999616 7.158519 5.882121 5.387773 4.211839 35 H 7.281084 6.579046 5.357842 4.796379 3.736278 36 O 7.571310 6.888262 5.766944 5.309012 4.415220 37 H 8.527909 7.816435 6.673149 6.214838 5.240502 6 7 8 9 10 6 C 0.000000 7 C 1.466680 0.000000 8 C 2.515249 1.382356 0.000000 9 C 3.845570 2.493681 1.425015 0.000000 10 C 4.474385 3.013338 2.510640 1.422760 0.000000 11 C 5.845586 4.385688 3.762170 2.441748 1.373763 12 C 6.613514 5.192132 4.246042 2.821689 2.405278 13 C 6.236782 4.935028 3.732201 2.446176 2.792787 14 C 4.970860 3.763019 2.461496 1.422500 2.421915 15 H 5.020299 4.045402 2.663086 2.162961 3.406256 16 H 7.109042 5.877985 4.599976 3.427461 3.873112 17 N 8.020662 6.589369 5.665775 4.241521 3.701897 18 O 8.803987 7.418966 6.349708 4.961867 4.700224 19 O 8.583462 7.126130 6.387088 4.980302 4.119596 20 H 6.497055 5.052014 4.643883 3.422595 2.136590 21 H 4.128230 2.729155 2.761614 2.173491 1.081747 22 H 2.750339 2.130810 1.084546 2.130482 3.443367 23 H 2.145802 1.079831 2.120946 2.742698 2.725797 24 C 1.404350 2.475251 3.738429 4.932060 5.278528 25 C 2.434308 3.759395 4.921994 6.203055 6.642270 26 H 3.418096 4.626090 5.858147 7.070322 7.368399 27 H 2.151150 2.665562 4.006618 4.975275 5.025668 28 H 2.156329 2.769044 2.782746 4.138370 5.263356 29 H 3.405358 4.661192 5.069106 6.475246 7.499846 30 H 6.046938 7.508486 8.280771 9.698905 10.504667 31 H 5.123429 6.523850 7.176263 8.597934 9.491857 32 H 5.131532 6.525094 7.082298 8.482802 9.426560 33 O 2.773604 2.218965 2.982948 3.644986 3.747795 34 H 3.436910 2.521293 2.885639 3.186156 3.175594 35 H 3.234277 2.684115 2.283187 2.767450 3.538596 36 O 3.967651 3.577870 3.253803 3.610147 4.259455 37 H 4.691782 4.054409 3.585443 3.556832 4.021744 11 12 13 14 15 11 C 0.000000 12 C 1.403786 0.000000 13 C 2.431623 1.403677 0.000000 14 C 2.784178 2.399889 1.373212 0.000000 15 H 3.867975 3.380888 2.124640 1.083801 0.000000 16 H 3.407118 2.152364 1.080451 2.139207 2.457193 17 N 2.447097 1.419833 2.443184 3.695637 4.565445 18 O 3.568983 2.295533 2.720514 4.092558 4.744898 19 O 2.747015 2.308303 3.575124 4.707186 5.660878 20 H 1.080563 2.151593 3.406578 3.864598 4.948386 21 H 2.116199 3.378218 3.874365 3.411454 4.313958 22 H 4.571348 4.792787 3.981749 2.610375 2.348617 23 H 4.054054 5.090658 5.122630 4.144400 4.652467 24 C 6.628502 7.565836 7.360442 6.167860 6.318504 25 C 7.997035 8.894766 8.606559 7.360858 7.385915 26 H 8.693403 9.675601 9.485410 8.283477 8.371303 27 H 6.310845 7.388511 7.383828 6.314523 6.638368 28 H 6.523195 6.890896 6.106627 4.737725 4.335403 29 H 8.814362 9.264933 8.492592 7.119437 6.659207 30 H 11.867344 12.512799 11.883493 10.522223 10.156708 31 H 10.843337 11.412124 10.717492 9.347809 8.932496 32 H 10.754742 11.264687 10.526022 9.164969 8.708751 33 O 4.939764 5.867160 5.822107 4.846512 5.225046 34 H 4.236767 5.115742 5.136494 4.297508 4.779081 35 H 4.551666 4.938809 4.444765 3.396784 3.487261 36 O 5.129521 5.451722 4.985517 4.082199 4.136459 37 H 4.668046 4.909119 4.554388 3.885993 4.086824 16 17 18 19 20 16 H 0.000000 17 N 2.658567 0.000000 18 O 2.410412 1.245493 0.000000 19 O 3.900081 1.246739 2.173982 0.000000 20 H 4.293069 2.663365 3.901485 2.440760 0.000000 21 H 4.954591 4.561469 5.647077 4.760756 2.440656 22 H 4.659808 6.185825 6.695707 7.045486 5.534167 23 H 6.146157 6.418568 7.377453 6.779027 4.525010 24 C 8.288446 8.934955 9.814542 9.359225 7.116564 25 C 9.489490 10.275888 11.120419 10.728844 8.497846 26 H 10.400431 11.027269 11.925694 11.395911 9.098621 27 H 8.375564 8.696816 9.668288 8.985178 6.650700 28 H 6.736610 8.293340 8.818872 9.104104 7.394849 29 H 9.095665 10.674857 11.210278 11.453277 9.622206 30 H 12.558522 13.929880 14.572535 14.584433 12.533225 31 H 11.356560 12.829374 13.424492 13.538330 11.566728 32 H 11.127433 12.670972 13.225351 13.411897 11.508942 33 O 6.770203 7.147737 8.048096 7.524662 5.391122 34 H 6.076237 6.345188 7.237763 6.718574 4.692497 35 H 5.182355 6.231457 6.845513 6.927109 5.346565 36 O 5.635806 6.643540 7.206226 7.313539 5.862934 37 H 5.175804 5.989849 6.538033 6.624919 5.355281 21 22 23 24 25 21 H 0.000000 22 H 3.822561 0.000000 23 H 2.099343 3.072698 0.000000 24 C 4.692577 4.114433 2.599693 0.000000 25 C 6.075730 5.097052 3.981645 1.383194 0.000000 26 H 6.699372 6.116928 4.657495 2.151390 1.083263 27 H 4.271578 4.618166 2.327606 1.084250 2.134083 28 H 5.324131 2.142328 3.820348 3.385312 3.855460 29 H 7.385000 4.516206 5.532506 3.857440 3.401659 30 H 10.145744 7.937285 8.074433 5.626809 4.363617 31 H 9.218845 6.738031 7.233380 5.043031 4.034925 32 H 9.214074 6.609624 7.219767 5.034166 4.018618 33 O 3.251019 3.592215 2.331240 3.365515 4.472042 34 H 2.819999 3.555562 2.580347 4.175514 5.355238 35 H 3.750977 2.522803 3.007926 4.032031 5.023217 36 O 4.463534 3.421870 3.787718 4.574323 5.434074 37 H 4.331672 3.871691 4.113612 5.299726 6.256048 26 27 28 29 30 26 H 0.000000 27 H 2.470334 0.000000 28 H 4.938575 4.288152 0.000000 29 H 4.293270 4.941673 2.426654 0.000000 30 H 4.432259 6.497386 5.942442 3.626061 0.000000 31 H 4.475681 6.036191 4.627900 2.300651 1.780598 32 H 4.443485 6.019331 4.678088 2.386781 1.781460 33 O 5.198142 3.392890 3.796059 5.444404 8.079917 34 H 6.100556 4.138171 4.217337 6.125075 8.950813 35 H 5.819972 4.228523 3.734828 5.449367 8.245475 36 O 6.138673 4.727959 4.471039 5.924371 8.482304 37 H 6.924821 5.315143 5.232218 6.839934 9.439207 31 32 33 34 35 31 H 0.000000 32 H 1.787322 0.000000 33 O 6.906107 7.449297 0.000000 34 H 7.722231 8.225409 0.965818 0.000000 35 H 7.529798 6.891208 4.864946 4.940622 0.000000 36 O 7.932985 7.093159 5.776675 5.877022 0.972563 37 H 8.875454 8.057709 6.163570 6.134858 1.534212 36 37 36 O 0.000000 37 H 0.964807 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.000059 -0.939981 -0.633082 2 8 0 -6.312917 -0.043836 0.251358 3 6 0 -4.959512 0.067216 0.139978 4 6 0 -4.186266 -0.598026 -0.814831 5 6 0 -2.808654 -0.411223 -0.839050 6 6 0 -2.162546 0.432041 0.070700 7 6 0 -0.710944 0.640494 0.094133 8 6 0 0.203779 -0.235623 -0.459590 9 6 0 1.619269 -0.143125 -0.323586 10 6 0 2.276025 0.885916 0.407162 11 6 0 3.644569 0.929866 0.518428 12 6 0 4.430854 -0.053390 -0.102523 13 6 0 3.819413 -1.079250 -0.840128 14 6 0 2.450699 -1.115794 -0.944992 15 1 0 1.984623 -1.909996 -1.516517 16 1 0 4.432507 -1.829237 -1.318679 17 7 0 5.845692 -0.009831 0.008216 18 8 0 6.518470 -0.894942 -0.553212 19 8 0 6.387420 0.899798 0.666597 20 1 0 4.125579 1.720567 1.076135 21 1 0 1.693198 1.662593 0.883883 22 1 0 -0.152196 -1.020526 -1.117959 23 1 0 -0.376096 1.308817 0.873399 24 6 0 -2.963293 1.096476 1.013848 25 6 0 -4.334303 0.918437 1.056979 26 1 0 -4.940130 1.432175 1.793528 27 1 0 -2.492986 1.763394 1.727732 28 1 0 -2.238261 -0.932045 -1.597621 29 1 0 -4.642416 -1.256682 -1.540176 30 1 0 -8.052923 -0.860688 -0.374008 31 1 0 -6.856728 -0.647184 -1.675569 32 1 0 -6.663024 -1.969155 -0.488391 33 8 0 -0.749235 2.521547 -1.082293 34 1 0 0.181551 2.512373 -1.339896 35 1 0 -0.022113 -1.644164 1.323084 36 8 0 -0.052447 -2.271873 2.065338 37 1 0 0.855044 -2.311173 2.390558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9048587 0.0964600 0.0938555 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1528.0075292050 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.08D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.89D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.015670 -0.000346 -0.000380 Ang= 1.80 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= 26946027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1239. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2333 2059. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2165. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2305 2196. Error on total polarization charges = 0.02508 SCF Done: E(RB3LYP) = -1012.42247127 A.U. after 15 cycles NFock= 15 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 0.001603161 0.002219229 0.000905408 2 8 -0.001323450 -0.002153278 -0.000982780 3 6 -0.000471084 -0.000363734 -0.000151662 4 6 0.000165455 -0.000007044 0.000128145 5 6 -0.000007871 0.000010974 -0.000197960 6 6 0.001154936 0.000049236 0.000211180 7 6 -0.001519487 0.000282642 -0.000464994 8 6 -0.001623837 -0.000317553 -0.000056693 9 6 0.001659386 0.000351574 0.000192042 10 6 0.000389241 0.000186966 0.000040218 11 6 0.000092972 0.000118372 0.000075533 12 6 -0.001091424 0.001047227 0.000125302 13 6 -0.000294993 -0.000181182 -0.000171035 14 6 0.000095163 0.000005403 0.000046701 15 1 0.000010625 -0.000020570 0.000010285 16 1 -0.000097724 0.000053833 0.000008208 17 7 0.003922404 -0.000827893 0.001030717 18 8 0.000193683 -0.000514112 -0.000656451 19 8 -0.003025403 0.000150010 -0.000516233 20 1 0.000223578 0.000017482 0.000044645 21 1 0.000146714 -0.000069612 -0.000022589 22 1 -0.000253157 0.000099719 -0.000478430 23 1 -0.000214760 -0.000143758 -0.000281283 24 6 0.000023341 -0.000176662 0.000207226 25 6 0.000193337 0.000388828 -0.000029239 26 1 0.000012186 0.000004746 -0.000000304 27 1 -0.000233031 -0.000037167 0.000066951 28 1 0.000190764 -0.000109773 0.000014204 29 1 0.000033424 -0.000023655 0.000038570 30 1 0.000157466 0.000090104 0.000109434 31 1 -0.000277039 -0.000048441 0.000022082 32 1 0.000214249 0.000182128 0.000010169 33 8 0.000295166 -0.000199557 0.000125893 34 1 -0.000263558 0.000025037 0.000047176 35 1 0.000461997 0.000402987 0.000408179 36 8 -0.000182449 -0.000556964 0.000517217 37 1 -0.000359981 0.000064456 -0.000375831 ------------------------------------------------------------------- Cartesian Forces: Max 0.003922404 RMS 0.000726109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004023139 RMS 0.000548388 Search for a saddle point. Step number 47 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06490 -0.00034 0.00037 0.00239 0.00271 Eigenvalues --- 0.00512 0.00736 0.00950 0.01192 0.01387 Eigenvalues --- 0.01422 0.01528 0.01634 0.01679 0.01723 Eigenvalues --- 0.01734 0.01896 0.02053 0.02102 0.02191 Eigenvalues --- 0.02250 0.02336 0.02477 0.02598 0.02667 Eigenvalues --- 0.02692 0.02705 0.02733 0.02876 0.03843 Eigenvalues --- 0.04562 0.05776 0.06142 0.06261 0.07197 Eigenvalues --- 0.07399 0.07784 0.08220 0.08411 0.08496 Eigenvalues --- 0.10407 0.10662 0.10850 0.11068 0.11148 Eigenvalues --- 0.11379 0.11749 0.11897 0.12333 0.12643 Eigenvalues --- 0.13275 0.13925 0.14701 0.15481 0.15560 Eigenvalues --- 0.16289 0.16751 0.17079 0.17209 0.17980 Eigenvalues --- 0.18852 0.19085 0.19320 0.19833 0.21106 Eigenvalues --- 0.23291 0.23745 0.24308 0.27192 0.27790 Eigenvalues --- 0.28206 0.29007 0.29617 0.32188 0.32585 Eigenvalues --- 0.33068 0.33225 0.33483 0.33854 0.33869 Eigenvalues --- 0.34639 0.34758 0.34904 0.34975 0.35166 Eigenvalues --- 0.35602 0.35693 0.36046 0.36663 0.38160 Eigenvalues --- 0.38763 0.39145 0.40544 0.41407 0.41677 Eigenvalues --- 0.42933 0.43197 0.43466 0.43691 0.44713 Eigenvalues --- 0.45981 0.46961 0.48117 0.48759 0.53871 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 -0.85108 0.19586 0.18901 -0.12389 0.12068 D37 D23 D36 D24 D26 1 -0.12001 0.11681 -0.11553 -0.11298 0.10590 RFO step: Lambda0=3.443858395D-07 Lambda=-4.77443533D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04966788 RMS(Int)= 0.02842570 Iteration 2 RMS(Cart)= 0.02527934 RMS(Int)= 0.00376479 Iteration 3 RMS(Cart)= 0.00383518 RMS(Int)= 0.00006182 Iteration 4 RMS(Cart)= 0.00005785 RMS(Int)= 0.00000824 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71060 -0.00311 0.00000 -0.02384 -0.02384 2.68676 R2 2.05445 -0.00011 0.00000 0.00018 0.00018 2.05463 R3 2.06409 -0.00006 0.00000 0.00111 0.00111 2.06520 R4 2.06467 -0.00009 0.00000 0.00046 0.00046 2.06513 R5 2.57478 -0.00038 0.00000 -0.00034 -0.00034 2.57443 R6 2.64029 0.00012 0.00000 0.00034 0.00034 2.64063 R7 2.64315 0.00014 0.00000 0.00030 0.00030 2.64345 R8 2.62753 -0.00005 0.00000 -0.00031 -0.00031 2.62722 R9 2.04233 -0.00002 0.00000 0.00002 0.00002 2.04234 R10 2.64305 -0.00007 0.00000 0.00031 0.00031 2.64335 R11 2.04583 0.00015 0.00000 0.00085 0.00085 2.04668 R12 2.77162 -0.00141 0.00000 -0.00860 -0.00860 2.76302 R13 2.65384 0.00008 0.00000 0.00056 0.00056 2.65440 R14 2.61227 0.00008 0.00000 -0.00262 -0.00262 2.60965 R15 2.04058 -0.00035 0.00000 -0.00138 -0.00138 2.03920 R16 4.19324 -0.00024 0.00000 0.02475 0.02475 4.21798 R17 2.69289 0.00225 0.00000 0.01595 0.01595 2.70884 R18 2.04950 0.00023 0.00000 0.00113 0.00113 2.05063 R19 4.31460 0.00053 0.00000 -0.00702 -0.00702 4.30758 R20 2.68863 0.00036 0.00000 -0.00105 -0.00105 2.68758 R21 2.68813 0.00020 0.00000 -0.00143 -0.00143 2.68670 R22 2.59604 -0.00006 0.00000 0.00120 0.00120 2.59723 R23 2.04421 -0.00014 0.00000 -0.00043 -0.00043 2.04378 R24 2.65277 -0.00010 0.00000 -0.00201 -0.00201 2.65076 R25 2.04197 0.00013 0.00000 -0.00001 -0.00001 2.04195 R26 2.65257 0.00017 0.00000 -0.00226 -0.00226 2.65030 R27 2.68310 0.00104 0.00000 0.01764 0.01764 2.70074 R28 2.59499 -0.00002 0.00000 0.00182 0.00182 2.59682 R29 2.04176 -0.00010 0.00000 -0.00000 -0.00000 2.04176 R30 2.04809 0.00001 0.00000 -0.00002 -0.00002 2.04807 R31 2.35364 0.00072 0.00000 -0.00283 -0.00283 2.35082 R32 2.35600 -0.00144 0.00000 -0.00832 -0.00832 2.34767 R33 2.61386 -0.00028 0.00000 -0.00079 -0.00079 2.61307 R34 2.04894 -0.00010 0.00000 -0.00011 -0.00011 2.04882 R35 2.04707 -0.00000 0.00000 -0.00004 -0.00004 2.04703 R36 1.82513 -0.00027 0.00000 -0.00096 -0.00096 1.82418 R37 1.83788 0.00039 0.00000 0.00234 0.00234 1.84022 R38 1.82322 -0.00046 0.00000 -0.00182 -0.00182 1.82140 A1 1.84568 -0.00028 0.00000 0.00140 0.00140 1.84708 A2 1.93709 0.00043 0.00000 0.00495 0.00494 1.94203 A3 1.93807 -0.00035 0.00000 0.00442 0.00441 1.94248 A4 1.91237 -0.00004 0.00000 -0.00231 -0.00231 1.91006 A5 1.91334 0.00018 0.00000 -0.00507 -0.00507 1.90827 A6 1.91604 0.00006 0.00000 -0.00344 -0.00345 1.91259 A7 2.06731 -0.00032 0.00000 0.00082 0.00082 2.06813 A8 2.17340 0.00020 0.00000 0.00070 0.00070 2.17410 A9 2.02641 -0.00021 0.00000 -0.00087 -0.00087 2.02554 A10 2.08336 0.00001 0.00000 0.00018 0.00018 2.08354 A11 2.09009 0.00002 0.00000 0.00045 0.00045 2.09054 A12 2.11208 0.00001 0.00000 -0.00014 -0.00014 2.11194 A13 2.08101 -0.00003 0.00000 -0.00031 -0.00031 2.08070 A14 2.12629 -0.00014 0.00000 -0.00087 -0.00087 2.12543 A15 2.05962 0.00019 0.00000 0.00263 0.00263 2.06224 A16 2.09720 -0.00005 0.00000 -0.00176 -0.00176 2.09545 A17 2.15710 -0.00035 0.00000 0.00109 0.00109 2.15819 A18 2.04732 0.00016 0.00000 0.00050 0.00049 2.04781 A19 2.07871 0.00018 0.00000 -0.00160 -0.00160 2.07711 A20 2.16329 -0.00036 0.00000 -0.00080 -0.00081 2.16248 A21 1.98931 0.00006 0.00000 0.00108 0.00107 1.99037 A22 1.66587 0.00023 0.00000 -0.00416 -0.00416 1.66172 A23 2.06705 0.00022 0.00000 0.00257 0.00257 2.06962 A24 1.91380 0.00010 0.00000 0.00055 0.00054 1.91435 A25 1.43365 -0.00009 0.00000 -0.00367 -0.00367 1.42999 A26 2.18698 0.00057 0.00000 0.00482 0.00481 2.19179 A27 2.07676 -0.00047 0.00000 -0.00514 -0.00515 2.07161 A28 1.58357 -0.00033 0.00000 0.01203 0.01204 1.59561 A29 2.01634 -0.00011 0.00000 -0.00027 -0.00028 2.01606 A30 1.63464 0.00021 0.00000 -0.00861 -0.00864 1.62600 A31 1.56582 0.00016 0.00000 0.00296 0.00300 1.56882 A32 2.15855 0.00077 0.00000 0.00438 0.00438 2.16293 A33 2.08806 -0.00055 0.00000 -0.00492 -0.00492 2.08314 A34 2.03658 -0.00022 0.00000 0.00054 0.00054 2.03711 A35 2.12303 0.00000 0.00000 -0.00050 -0.00050 2.12253 A36 2.09086 0.00009 0.00000 0.00078 0.00078 2.09165 A37 2.06926 -0.00009 0.00000 -0.00027 -0.00027 2.06899 A38 2.09411 0.00010 0.00000 -0.00104 -0.00104 2.09307 A39 2.10443 0.00014 0.00000 0.00327 0.00327 2.10770 A40 2.08462 -0.00023 0.00000 -0.00223 -0.00223 2.08239 A41 2.09481 0.00006 0.00000 0.00269 0.00269 2.09749 A42 2.09689 -0.00131 0.00000 -0.00863 -0.00863 2.08826 A43 2.09148 0.00125 0.00000 0.00594 0.00594 2.09742 A44 2.08719 -0.00015 0.00000 -0.00211 -0.00211 2.08508 A45 2.08618 0.00013 0.00000 0.00229 0.00229 2.08848 A46 2.10981 0.00002 0.00000 -0.00019 -0.00019 2.10962 A47 2.13059 0.00020 0.00000 0.00045 0.00045 2.13104 A48 2.07154 -0.00008 0.00000 0.00021 0.00021 2.07175 A49 2.08105 -0.00012 0.00000 -0.00066 -0.00066 2.08039 A50 2.07294 0.00174 0.00000 0.01078 0.01074 2.08369 A51 2.09043 -0.00402 0.00000 -0.03023 -0.03027 2.06016 A52 2.11979 0.00229 0.00000 0.01956 0.01952 2.13931 A53 2.12376 -0.00002 0.00000 0.00015 0.00015 2.12391 A54 2.07816 0.00024 0.00000 0.00195 0.00195 2.08011 A55 2.08126 -0.00022 0.00000 -0.00211 -0.00211 2.07916 A56 2.09549 -0.00004 0.00000 -0.00039 -0.00039 2.09510 A57 2.07648 0.00003 0.00000 0.00013 0.00013 2.07661 A58 2.11121 0.00001 0.00000 0.00026 0.00026 2.11147 A59 1.68779 0.00005 0.00000 -0.00854 -0.00854 1.67925 A60 1.82783 -0.00044 0.00000 -0.00603 -0.00603 1.82180 A61 3.20594 -0.00058 0.00000 -0.02542 -0.02542 3.18052 A62 3.10105 -0.00046 0.00000 -0.00121 -0.00121 3.09984 D1 -3.13323 -0.00029 0.00000 -0.07783 -0.07783 3.07213 D2 -1.06069 -0.00029 0.00000 -0.07712 -0.07712 -1.13782 D3 1.07573 -0.00016 0.00000 -0.07496 -0.07495 1.00078 D4 0.04290 -0.00046 0.00000 -0.00750 -0.00750 0.03540 D5 -3.10361 -0.00042 0.00000 -0.00814 -0.00814 -3.11176 D6 3.14104 0.00003 0.00000 0.00137 0.00137 -3.14077 D7 0.00213 -0.00002 0.00000 0.00211 0.00211 0.00424 D8 0.00452 -0.00001 0.00000 0.00204 0.00204 0.00656 D9 -3.13439 -0.00005 0.00000 0.00277 0.00277 -3.13162 D10 -3.13649 -0.00005 0.00000 -0.00229 -0.00229 -3.13878 D11 0.00302 -0.00002 0.00000 0.00062 0.00062 0.00364 D12 0.00045 -0.00001 0.00000 -0.00289 -0.00289 -0.00245 D13 3.13996 0.00002 0.00000 0.00001 0.00001 3.13998 D14 -0.00130 0.00000 0.00000 -0.00160 -0.00160 -0.00290 D15 -3.13010 -0.00006 0.00000 -0.00194 -0.00195 -3.13205 D16 3.13766 0.00004 0.00000 -0.00232 -0.00232 3.13534 D17 0.00886 -0.00001 0.00000 -0.00267 -0.00267 0.00619 D18 3.12365 -0.00002 0.00000 0.00028 0.00028 3.12393 D19 -0.00666 0.00003 0.00000 0.00191 0.00191 -0.00475 D20 -0.03100 0.00004 0.00000 0.00066 0.00066 -0.03034 D21 3.12187 0.00009 0.00000 0.00229 0.00229 3.12416 D22 -0.36307 -0.00014 0.00000 -0.04284 -0.04285 -0.40591 D23 -3.12181 0.00001 0.00000 -0.05168 -0.05168 3.10969 D24 1.69868 0.00000 0.00000 -0.04590 -0.04589 1.65279 D25 2.76706 -0.00019 0.00000 -0.04449 -0.04449 2.72257 D26 0.00832 -0.00005 0.00000 -0.05333 -0.05333 -0.04501 D27 -1.45438 -0.00005 0.00000 -0.04754 -0.04754 -1.50192 D28 0.01176 -0.00005 0.00000 -0.00278 -0.00278 0.00899 D29 -3.13315 -0.00004 0.00000 -0.00385 -0.00385 -3.13700 D30 -3.11908 -0.00000 0.00000 -0.00124 -0.00124 -3.12032 D31 0.01920 0.00001 0.00000 -0.00231 -0.00231 0.01688 D32 -3.00987 0.00017 0.00000 -0.00263 -0.00264 -3.01251 D33 0.22045 0.00023 0.00000 0.00571 0.00569 0.22614 D34 -1.35173 0.00024 0.00000 -0.00427 -0.00425 -1.35599 D35 -0.26690 -0.00002 0.00000 0.00623 0.00623 -0.26067 D36 2.96342 0.00004 0.00000 0.01457 0.01455 2.97797 D37 1.39124 0.00005 0.00000 0.00459 0.00461 1.39585 D38 1.33218 0.00000 0.00000 0.00310 0.00309 1.33527 D39 -1.72068 0.00007 0.00000 0.01144 0.01142 -1.70926 D40 2.99032 0.00007 0.00000 0.00145 0.00148 2.99180 D41 -2.81724 0.00011 0.00000 0.06761 0.06761 -2.74963 D42 -0.56525 -0.00013 0.00000 0.06469 0.06469 -0.50056 D43 1.48477 0.00007 0.00000 0.06622 0.06622 1.55099 D44 -0.00585 -0.00007 0.00000 0.00437 0.00437 -0.00148 D45 3.13974 -0.00006 0.00000 0.00491 0.00491 -3.13854 D46 3.04974 -0.00015 0.00000 -0.00394 -0.00395 3.04579 D47 -0.08785 -0.00015 0.00000 -0.00341 -0.00342 -0.09127 D48 -1.63764 0.00013 0.00000 -0.00480 -0.00479 -1.64242 D49 1.50795 0.00013 0.00000 -0.00426 -0.00425 1.50370 D50 -2.11554 -0.00038 0.00000 0.41577 0.41577 -1.69977 D51 0.07440 0.00019 0.00000 0.42116 0.42116 0.49557 D52 2.09085 0.00009 0.00000 0.42085 0.42085 2.51170 D53 3.13412 -0.00000 0.00000 0.00275 0.00275 3.13687 D54 -0.01666 0.00000 0.00000 0.00499 0.00499 -0.01168 D55 -0.01136 -0.00001 0.00000 0.00222 0.00221 -0.00914 D56 3.12104 -0.00000 0.00000 0.00445 0.00445 3.12549 D57 -3.13487 -0.00001 0.00000 -0.00335 -0.00335 -3.13822 D58 0.00453 -0.00001 0.00000 -0.00283 -0.00282 0.00170 D59 0.01044 -0.00001 0.00000 -0.00286 -0.00286 0.00758 D60 -3.13334 -0.00001 0.00000 -0.00234 -0.00234 -3.13568 D61 0.00487 0.00001 0.00000 0.00035 0.00034 0.00522 D62 3.13947 0.00001 0.00000 0.00055 0.00055 3.14002 D63 -3.12764 0.00001 0.00000 -0.00187 -0.00187 -3.12951 D64 0.00696 0.00001 0.00000 -0.00167 -0.00167 0.00530 D65 0.00311 -0.00000 0.00000 -0.00240 -0.00240 0.00071 D66 3.13956 -0.00001 0.00000 -0.00161 -0.00162 3.13795 D67 -3.13157 -0.00000 0.00000 -0.00262 -0.00262 -3.13420 D68 0.00488 -0.00001 0.00000 -0.00184 -0.00184 0.00304 D69 -0.00404 -0.00002 0.00000 0.00177 0.00177 -0.00227 D70 3.13654 -0.00000 0.00000 0.00141 0.00141 3.13795 D71 -3.14051 -0.00000 0.00000 0.00103 0.00103 -3.13948 D72 0.00007 0.00001 0.00000 0.00067 0.00067 0.00074 D73 -3.14125 0.00040 0.00000 0.00545 0.00545 -3.13581 D74 0.00845 -0.00043 0.00000 -0.01156 -0.01156 -0.00310 D75 -0.00479 0.00039 0.00000 0.00622 0.00622 0.00143 D76 -3.13826 -0.00044 0.00000 -0.01078 -0.01079 3.13414 D77 -0.00300 0.00002 0.00000 0.00093 0.00093 -0.00207 D78 3.14080 0.00002 0.00000 0.00040 0.00040 3.14120 D79 3.13962 0.00001 0.00000 0.00129 0.00129 3.14091 D80 0.00023 0.00001 0.00000 0.00076 0.00076 0.00099 D81 -0.00884 0.00005 0.00000 0.00333 0.00333 -0.00551 D82 3.13487 0.00002 0.00000 0.00037 0.00037 3.13524 D83 3.13608 0.00003 0.00000 0.00440 0.00440 3.14048 D84 -0.00340 0.00000 0.00000 0.00143 0.00143 -0.00196 Item Value Threshold Converged? Maximum Force 0.004023 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.552747 0.001800 NO RMS Displacement 0.068736 0.001200 NO Predicted change in Energy=-3.701925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.078450 -0.948303 -0.318109 2 8 0 -6.368160 0.031583 0.428049 3 6 0 -5.017707 0.116257 0.269764 4 6 0 -4.271911 -0.670669 -0.611800 5 6 0 -2.894406 -0.500918 -0.692449 6 6 0 -2.221974 0.446000 0.087187 7 6 0 -0.773808 0.644325 0.051093 8 6 0 0.125533 -0.319122 -0.361253 9 6 0 1.552798 -0.220604 -0.271788 10 6 0 2.238856 0.904984 0.262105 11 6 0 3.610936 0.946708 0.330066 12 6 0 4.368094 -0.136520 -0.140001 13 6 0 3.728806 -1.261953 -0.680058 14 6 0 2.356425 -1.295047 -0.742005 15 1 0 1.866944 -2.166742 -1.160521 16 1 0 4.320287 -2.090181 -1.042774 17 7 0 5.794646 -0.085004 -0.070596 18 8 0 6.461514 -1.045768 -0.494567 19 8 0 6.319607 0.934289 0.407793 20 1 0 4.118149 1.809642 0.737104 21 1 0 1.677531 1.757138 0.620481 22 1 0 -0.250999 -1.197211 -0.875768 23 1 0 -0.422575 1.437352 0.693121 24 6 0 -2.995487 1.230695 0.958371 25 6 0 -4.365740 1.072456 1.055519 26 1 0 -4.950342 1.680007 1.735622 27 1 0 -2.505506 1.976977 1.573553 28 1 0 -2.343364 -1.118511 -1.390976 29 1 0 -4.749748 -1.410841 -1.237788 30 1 0 -8.111305 -0.883872 0.015358 31 1 0 -7.028969 -0.742924 -1.390352 32 1 0 -6.696073 -1.952593 -0.119501 33 8 0 -0.833680 2.304237 -1.439946 34 1 0 0.074320 2.198808 -1.750186 35 1 0 -0.049858 -1.415866 1.629322 36 8 0 -0.083910 -1.917281 2.463419 37 1 0 0.679254 -1.604447 2.962131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421774 0.000000 3 C 2.392810 1.362331 0.000000 4 C 2.835489 2.443093 1.397361 0.000000 5 C 4.224513 3.688636 2.411466 1.390266 0.000000 6 C 5.068896 4.180764 2.821027 2.436755 1.398803 7 C 6.513162 5.640418 4.282213 3.795439 2.522176 8 C 7.231535 6.550881 5.200063 4.418583 3.043480 9 C 8.661994 7.955812 6.601386 5.851957 4.475841 10 C 9.517537 8.652808 7.299306 6.755478 5.407228 11 C 10.875393 10.021448 8.668724 8.101993 6.742450 12 C 11.476675 10.752585 9.398142 8.669348 7.292591 13 C 10.817863 10.239622 8.905230 8.022827 6.666803 14 C 9.450755 8.902098 7.575835 6.658952 5.310774 15 H 9.067211 8.670243 7.392984 6.342307 5.066015 16 H 11.478685 10.995821 9.684485 8.719324 7.395963 17 N 12.904384 12.173581 10.819581 10.098092 8.721198 18 O 13.541464 12.907844 11.563175 10.740617 9.373860 19 O 13.549133 12.719855 11.367626 10.760841 9.389802 20 H 11.579445 10.640474 9.303216 8.852377 7.520521 21 H 9.212359 8.230899 6.902297 6.542829 5.265473 22 H 6.854708 6.374130 5.075328 4.063823 2.739714 23 H 7.142451 6.115262 4.799975 4.578641 3.433168 24 C 4.800835 3.618568 2.409466 2.776667 2.394557 25 C 3.650906 2.342396 1.398853 2.413968 2.774116 26 H 3.956598 2.537175 2.144433 3.390625 3.857310 27 H 5.748692 4.474018 3.387227 3.860827 3.380232 28 H 4.858091 4.564050 3.381541 2.127668 1.083055 29 H 2.546095 2.734018 2.162531 1.080761 2.137207 30 H 1.087263 2.011698 3.261185 3.896117 5.278606 31 H 1.092856 2.084014 2.745788 2.865787 4.200030 32 H 1.092820 2.084296 2.692318 2.786082 4.109538 33 O 7.129844 6.267761 5.021598 4.621398 3.560089 34 H 7.944637 7.137725 5.860542 5.330998 4.149778 35 H 7.308365 6.592351 5.373576 4.837734 3.784072 36 O 7.589427 6.887133 5.769728 5.343254 4.456958 37 H 8.448222 7.665781 6.531847 6.177293 5.229223 6 7 8 9 10 6 C 0.000000 7 C 1.462128 0.000000 8 C 2.509442 1.380969 0.000000 9 C 3.849952 2.503089 1.433456 0.000000 10 C 4.487791 3.031273 2.520545 1.422205 0.000000 11 C 5.859397 4.404004 3.772039 2.441470 1.374396 12 C 6.619663 5.204363 4.252249 2.819633 2.404179 13 C 6.238393 4.943887 3.738201 2.446651 2.793428 14 C 4.967951 3.766767 2.464605 1.421741 2.421198 15 H 5.010234 4.042732 2.661774 2.162403 3.405538 16 H 7.107053 5.884206 4.604028 3.427642 3.873768 17 N 8.035736 6.609941 5.681384 4.248780 3.705996 18 O 8.829879 7.450104 6.378906 4.982571 4.712624 19 O 8.561531 7.108295 6.366240 4.951573 4.083456 20 H 6.517597 5.075413 4.656072 3.423564 2.139105 21 H 4.148448 2.751657 2.771886 2.173285 1.081520 22 H 2.740833 2.126889 1.085146 2.138279 3.451573 23 H 2.141908 1.079100 2.120691 2.753538 2.748164 24 C 1.404646 2.470392 3.726138 4.930158 5.290484 25 C 2.434306 3.754216 4.910730 6.201842 6.654190 26 H 3.418202 4.621007 5.844477 7.066319 7.379464 27 H 2.152571 2.663197 3.992231 4.970360 5.037661 28 H 2.155782 2.765983 2.791918 4.151975 5.274841 29 H 3.404859 4.657577 5.072330 6.486287 7.513543 30 H 6.038041 7.495033 8.264761 9.691092 10.506509 31 H 5.167578 6.567287 7.240549 8.670106 9.557133 32 H 5.080702 6.468872 7.018617 8.430116 9.388521 33 O 2.777147 2.232060 2.994275 3.665337 3.780921 34 H 3.423630 2.525935 2.876062 3.197674 3.226223 35 H 3.250048 2.694309 2.279473 2.758873 3.534663 36 O 3.975285 3.585680 3.252192 3.610940 4.266873 37 H 4.570203 3.955061 3.606043 3.624408 4.002467 11 12 13 14 15 11 C 0.000000 12 C 1.402723 0.000000 13 C 2.431548 1.402480 0.000000 14 C 2.783630 2.398209 1.374177 0.000000 15 H 3.867419 3.379204 2.125093 1.083790 0.000000 16 H 3.407427 2.152691 1.080450 2.139966 2.457360 17 N 2.448172 1.429168 2.454454 3.706259 4.576944 18 O 3.574321 2.309731 2.747514 4.120088 4.775998 19 O 2.709814 2.292403 3.566391 4.690286 5.648204 20 H 1.080556 2.149263 3.405089 3.864004 4.947781 21 H 2.116411 3.376893 3.874796 3.410733 4.313314 22 H 4.578751 4.796086 3.985140 2.612685 2.346648 23 H 4.079431 5.110937 5.138661 4.153124 4.654824 24 C 6.642307 7.569546 7.356213 6.157403 6.298850 25 C 8.010584 8.897795 8.601359 7.350079 7.365432 26 H 8.706826 9.677344 9.477250 8.269125 8.346287 27 H 6.326024 7.392531 7.378081 6.301295 6.615428 28 H 6.533055 6.897312 6.115328 4.747667 4.344950 29 H 8.827075 9.271682 8.498183 7.124388 6.660178 30 H 11.868488 12.502723 11.866541 10.503144 10.128864 31 H 10.909733 11.481470 10.793685 9.423949 9.012066 32 H 10.716459 11.212240 10.462758 9.097670 8.628721 33 O 4.972971 5.891147 5.840499 4.859912 5.230784 34 H 4.289856 5.146159 5.145611 4.293188 4.755969 35 H 4.546564 4.928035 4.431166 3.380531 3.467156 36 O 5.138630 5.456120 4.984748 4.076414 4.123227 37 H 4.693711 5.038410 4.762627 4.077898 4.327013 16 17 18 19 20 16 H 0.000000 17 N 2.672003 0.000000 18 O 2.444624 1.243998 0.000000 19 O 3.904977 1.242336 2.180600 0.000000 20 H 4.291555 2.655693 3.893807 2.391883 0.000000 21 H 4.955042 4.563081 5.655626 4.719236 2.443967 22 H 4.660680 6.199607 6.725034 7.025929 5.543643 23 H 6.160484 6.446291 7.413985 6.766942 4.556173 24 C 8.279695 8.947417 9.835049 9.336057 7.140585 25 C 9.479038 10.287919 11.140874 10.705852 8.521808 26 H 10.386451 11.037774 11.942950 11.372378 9.124219 27 H 8.365308 8.709047 9.686152 8.962634 6.678357 28 H 6.743117 8.308956 8.850690 9.082765 7.406346 29 H 9.097531 10.691325 11.241800 11.434080 9.639052 30 H 12.534723 13.929144 14.582637 14.550290 12.543344 31 H 11.434226 12.908126 13.523582 13.573166 11.631849 32 H 11.055837 12.629661 13.194131 13.342415 11.481967 33 O 6.784691 7.177625 8.083077 7.514014 5.431831 34 H 6.076520 6.384274 7.273246 6.727518 4.763467 35 H 5.166524 6.230501 6.858998 6.898221 5.345301 36 O 5.632072 6.658520 7.235454 7.304935 5.876003 37 H 5.434365 6.137864 6.759839 6.692040 5.332236 21 22 23 24 25 21 H 0.000000 22 H 3.832253 0.000000 23 H 2.125555 3.071119 0.000000 24 C 4.714701 4.097683 2.594791 0.000000 25 C 6.097472 5.080586 3.976560 1.382776 0.000000 26 H 6.721472 6.097669 4.652565 2.151153 1.083244 27 H 4.295866 4.599722 2.324856 1.084190 2.132367 28 H 5.336938 2.156299 3.816455 3.385774 3.856900 29 H 7.402646 4.518345 5.528566 3.857235 3.401983 30 H 10.156890 7.916862 8.060026 5.615359 4.351829 31 H 9.278841 6.812639 7.262155 5.067608 4.046070 32 H 9.188412 6.533110 7.176967 4.998946 3.995253 33 O 3.294064 3.594155 2.338904 3.402621 4.496674 34 H 2.895759 3.521844 2.607004 4.206809 5.371665 35 H 3.750945 2.522646 3.025929 4.016365 5.014761 36 O 4.472186 3.420028 3.808177 4.544470 5.408769 37 H 4.216649 3.969972 3.951579 5.055374 6.021041 26 27 28 29 30 26 H 0.000000 27 H 2.468134 0.000000 28 H 4.940006 4.289145 0.000000 29 H 4.293571 4.941414 2.428911 0.000000 30 H 4.418651 6.483627 5.941546 3.626035 0.000000 31 H 4.467997 6.053455 4.700634 2.379965 1.779702 32 H 4.436760 5.989057 4.610685 2.309165 1.778548 33 O 5.236488 3.461687 3.741223 5.401691 8.077486 34 H 6.137365 4.213307 4.120538 6.046797 8.923257 35 H 5.797454 4.188639 3.804049 5.505389 8.238617 36 O 6.095272 4.671320 4.538671 5.977079 8.455768 37 H 6.632067 4.989733 5.321832 6.866649 9.299281 31 32 33 34 35 31 H 0.000000 32 H 1.785829 0.000000 33 O 6.904292 7.364226 0.000000 34 H 7.696751 8.107495 0.965312 0.000000 35 H 7.634086 6.893375 4.886098 4.949987 0.000000 36 O 8.028980 7.098832 5.798244 5.892512 0.973804 37 H 8.893988 8.000819 6.078245 6.085773 1.530865 36 37 36 O 0.000000 37 H 0.963845 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.997100 -0.900352 -0.671308 2 8 0 -6.311399 -0.065610 0.253061 3 6 0 -4.959000 0.054486 0.141079 4 6 0 -4.188220 -0.557069 -0.851149 5 6 0 -2.811148 -0.367017 -0.870964 6 6 0 -2.163627 0.429056 0.079633 7 6 0 -0.717073 0.639677 0.110252 8 6 0 0.199733 -0.228657 -0.448799 9 6 0 1.623912 -0.138856 -0.312987 10 6 0 2.288118 0.877112 0.428166 11 6 0 3.658113 0.914548 0.531492 12 6 0 4.435095 -0.062170 -0.108783 13 6 0 3.817768 -1.076589 -0.854982 14 6 0 2.447268 -1.106615 -0.950854 15 1 0 1.974798 -1.892250 -1.528913 16 1 0 4.424467 -1.822710 -1.347519 17 7 0 5.859422 -0.015019 -0.001132 18 8 0 6.544014 -0.880081 -0.576052 19 8 0 6.364719 0.905315 0.662991 20 1 0 4.148622 1.693731 1.097067 21 1 0 1.711414 1.647737 0.921354 22 1 0 -0.157861 -1.002675 -1.120040 23 1 0 -0.386436 1.307005 0.891155 24 6 0 -2.961891 1.040104 1.060665 25 6 0 -4.332152 0.858467 1.098924 26 1 0 -4.936031 1.330659 1.864289 27 1 0 -2.491547 1.667121 1.809728 28 1 0 -2.240359 -0.845997 -1.656958 29 1 0 -4.646271 -1.176063 -1.609489 30 1 0 -8.036908 -0.903166 -0.353607 31 1 0 -6.928567 -0.505863 -1.688174 32 1 0 -6.608753 -1.921568 -0.647655 33 8 0 -0.764065 2.539488 -1.060474 34 1 0 0.150867 2.497027 -1.365308 35 1 0 -0.003905 -1.665404 1.309122 36 8 0 -0.049386 -2.308364 2.039074 37 1 0 0.700670 -2.085195 2.601754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9029276 0.0962777 0.0938456 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.4402011956 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.58D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999962 -0.008680 0.000028 -0.000097 Ang= -0.99 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26802363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2390 1802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 670. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1914 1448. Error on total polarization charges = 0.02508 SCF Done: E(RB3LYP) = -1012.42233003 A.U. after 15 cycles NFock= 15 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 -0.002019196 -0.002379412 -0.001576302 2 8 0.001934149 0.001871372 0.002087920 3 6 0.000341990 0.000671489 -0.000097291 4 6 -0.000166962 -0.000119299 -0.000019295 5 6 0.000256086 0.000005658 0.000216522 6 6 -0.001407749 -0.000071087 0.000678691 7 6 0.001822029 -0.000788289 -0.000329505 8 6 0.001780392 0.000543404 -0.000099922 9 6 -0.001852942 -0.000355252 -0.000527820 10 6 -0.000513838 -0.000312671 -0.000041221 11 6 -0.000201506 -0.000227083 -0.000015782 12 6 0.001470651 -0.001596715 -0.000260550 13 6 0.000419325 0.000331314 0.000215162 14 6 -0.000200166 0.000055153 0.000023685 15 1 0.000006506 0.000021380 -0.000029726 16 1 0.000145442 -0.000083775 -0.000035456 17 7 -0.005543912 0.001065728 -0.001322725 18 8 -0.000376690 0.000945081 0.000996017 19 8 0.004522327 -0.000263060 0.000610060 20 1 -0.000340184 -0.000035581 -0.000028456 21 1 -0.000151108 0.000128405 -0.000038659 22 1 0.000323086 0.000018278 -0.000048146 23 1 0.000263324 0.000168550 0.000112271 24 6 0.000014801 0.000042174 -0.000212168 25 6 -0.000247120 -0.000267762 -0.000063799 26 1 -0.000011708 -0.000000041 -0.000002687 27 1 0.000034027 0.000073572 -0.000096008 28 1 -0.000116732 0.000121492 -0.000011245 29 1 -0.000064449 0.000057637 -0.000057280 30 1 -0.000240618 0.000013835 -0.000265202 31 1 0.000222337 -0.000044242 -0.000173807 32 1 -0.000114902 -0.000029757 0.000089384 33 8 0.000094234 0.000473873 -0.000253327 34 1 0.000137182 0.000013422 0.000043429 35 1 -0.000317956 -0.000118923 0.001089917 36 8 -0.000432054 0.000053261 -0.001051611 37 1 0.000531900 0.000017871 0.000494931 ------------------------------------------------------------------- Cartesian Forces: Max 0.005543912 RMS 0.000971874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006131888 RMS 0.000756099 Search for a saddle point. Step number 48 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 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 --- -0.06458 -0.00110 0.00070 0.00257 0.00316 Eigenvalues --- 0.00513 0.00796 0.00923 0.01022 0.01229 Eigenvalues --- 0.01422 0.01527 0.01634 0.01675 0.01723 Eigenvalues --- 0.01732 0.01887 0.02053 0.02102 0.02189 Eigenvalues --- 0.02250 0.02318 0.02466 0.02576 0.02604 Eigenvalues --- 0.02667 0.02705 0.02719 0.02858 0.03786 Eigenvalues --- 0.04373 0.05166 0.05814 0.06147 0.06310 Eigenvalues --- 0.07352 0.07408 0.07867 0.08412 0.08494 Eigenvalues --- 0.10403 0.10661 0.10854 0.11077 0.11142 Eigenvalues --- 0.11384 0.11750 0.11870 0.12226 0.12635 Eigenvalues --- 0.13216 0.13916 0.14702 0.15482 0.15557 Eigenvalues --- 0.16261 0.16753 0.17071 0.17210 0.17977 Eigenvalues --- 0.18853 0.19092 0.19292 0.19832 0.21152 Eigenvalues --- 0.23216 0.23751 0.24283 0.27154 0.27786 Eigenvalues --- 0.28210 0.28965 0.29478 0.32096 0.32535 Eigenvalues --- 0.33037 0.33164 0.33483 0.33839 0.33856 Eigenvalues --- 0.34639 0.34758 0.34905 0.34944 0.35105 Eigenvalues --- 0.35531 0.35689 0.36034 0.36614 0.38133 Eigenvalues --- 0.38757 0.39145 0.40353 0.41293 0.41676 Eigenvalues --- 0.42932 0.43190 0.43455 0.43652 0.44724 Eigenvalues --- 0.45961 0.46929 0.48108 0.48757 0.53844 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 R14 1 -0.85096 0.19838 0.18919 -0.12542 0.12118 D37 D23 D24 D36 D35 1 -0.12077 0.11544 -0.11459 -0.11258 -0.10775 RFO step: Lambda0=3.329873253D-06 Lambda=-1.21960200D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04131161 RMS(Int)= 0.02627793 Iteration 2 RMS(Cart)= 0.02537613 RMS(Int)= 0.00264495 Iteration 3 RMS(Cart)= 0.00263786 RMS(Int)= 0.00001947 Iteration 4 RMS(Cart)= 0.00001769 RMS(Int)= 0.00001294 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68676 0.00377 0.00000 0.03166 0.03166 2.71842 R2 2.05463 0.00015 0.00000 -0.00025 -0.00025 2.05438 R3 2.06520 0.00017 0.00000 -0.00095 -0.00095 2.06425 R4 2.06513 0.00001 0.00000 -0.00120 -0.00120 2.06393 R5 2.57443 0.00027 0.00000 0.00016 0.00016 2.57459 R6 2.64063 -0.00015 0.00000 -0.00001 -0.00001 2.64062 R7 2.64345 -0.00014 0.00000 -0.00036 -0.00036 2.64309 R8 2.62722 0.00007 0.00000 0.00022 0.00022 2.62744 R9 2.04234 0.00002 0.00000 -0.00002 -0.00002 2.04232 R10 2.64335 -0.00009 0.00000 -0.00058 -0.00059 2.64277 R11 2.04668 -0.00012 0.00000 -0.00048 -0.00048 2.04620 R12 2.76302 0.00160 0.00000 0.00752 0.00752 2.77054 R13 2.65440 -0.00002 0.00000 -0.00077 -0.00077 2.65362 R14 2.60965 -0.00061 0.00000 -0.00187 -0.00187 2.60778 R15 2.03920 0.00028 0.00000 0.00047 0.00047 2.03967 R16 4.21798 0.00050 0.00000 -0.00030 -0.00030 4.21768 R17 2.70884 -0.00266 0.00000 -0.01700 -0.01700 2.69184 R18 2.05063 -0.00010 0.00000 -0.00046 -0.00046 2.05017 R19 4.30758 0.00050 0.00000 -0.05471 -0.05471 4.25287 R20 2.68758 -0.00049 0.00000 0.00044 0.00044 2.68802 R21 2.68670 -0.00037 0.00000 0.00091 0.00091 2.68761 R22 2.59723 0.00009 0.00000 -0.00092 -0.00092 2.59631 R23 2.04378 0.00017 0.00000 0.00081 0.00081 2.04459 R24 2.65076 0.00017 0.00000 0.00198 0.00198 2.65274 R25 2.04195 -0.00020 0.00000 0.00003 0.00003 2.04199 R26 2.65030 -0.00030 0.00000 0.00181 0.00181 2.65212 R27 2.70074 -0.00132 0.00000 -0.02043 -0.02043 2.68031 R28 2.59682 0.00002 0.00000 -0.00180 -0.00180 2.59502 R29 2.04176 0.00015 0.00000 0.00003 0.00003 2.04179 R30 2.04807 -0.00001 0.00000 -0.00007 -0.00007 2.04799 R31 2.35082 -0.00127 0.00000 0.00221 0.00221 2.35303 R32 2.34767 0.00193 0.00000 0.00684 0.00684 2.35451 R33 2.61307 0.00032 0.00000 0.00118 0.00118 2.61425 R34 2.04882 0.00001 0.00000 0.00004 0.00004 2.04886 R35 2.04703 0.00000 0.00000 0.00001 0.00001 2.04704 R36 1.82418 0.00011 0.00000 0.00267 0.00267 1.82684 R37 1.84022 -0.00052 0.00000 -0.00342 -0.00342 1.83680 R38 1.82140 0.00069 0.00000 0.00433 0.00433 1.82573 A1 1.84708 0.00038 0.00000 -0.00179 -0.00180 1.84528 A2 1.94203 -0.00017 0.00000 -0.00523 -0.00524 1.93679 A3 1.94248 0.00000 0.00000 -0.00774 -0.00776 1.93472 A4 1.91006 -0.00009 0.00000 0.00344 0.00343 1.91349 A5 1.90827 -0.00006 0.00000 0.00670 0.00669 1.91497 A6 1.91259 -0.00005 0.00000 0.00478 0.00476 1.91735 A7 2.06813 0.00030 0.00000 0.00005 0.00005 2.06818 A8 2.17410 -0.00027 0.00000 -0.00036 -0.00037 2.17372 A9 2.02554 0.00028 0.00000 0.00106 0.00104 2.02658 A10 2.08354 -0.00001 0.00000 -0.00065 -0.00066 2.08288 A11 2.09054 -0.00004 0.00000 0.00010 0.00010 2.09064 A12 2.11194 -0.00003 0.00000 -0.00028 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2.08369 -0.00261 0.00000 -0.01785 -0.01793 2.06575 A51 2.06016 0.00613 0.00000 0.04624 0.04615 2.10631 A52 2.13931 -0.00351 0.00000 -0.02820 -0.02828 2.11103 A53 2.12391 -0.00002 0.00000 0.00002 0.00002 2.12394 A54 2.08011 -0.00004 0.00000 0.00141 0.00141 2.08152 A55 2.07916 0.00006 0.00000 -0.00142 -0.00142 2.07773 A56 2.09510 0.00003 0.00000 0.00035 0.00036 2.09546 A57 2.07661 -0.00003 0.00000 0.00004 0.00004 2.07665 A58 2.11147 -0.00000 0.00000 -0.00039 -0.00039 2.11108 A59 1.67925 -0.00006 0.00000 0.00434 0.00434 1.68359 A60 1.82180 0.00041 0.00000 0.00417 0.00417 1.82598 A61 3.18052 -0.00023 0.00000 -0.01629 -0.01629 3.16424 A62 3.09984 -0.00061 0.00000 -0.01903 -0.01903 3.08082 D1 3.07213 0.00044 0.00000 0.11660 0.11660 -3.09446 D2 -1.13782 0.00047 0.00000 0.11684 0.11683 -1.02099 D3 1.00078 0.00028 0.00000 0.11378 0.11380 1.11458 D4 0.03540 0.00013 0.00000 -0.08773 -0.08774 -0.05233 D5 -3.11176 0.00012 0.00000 -0.07879 -0.07878 3.09264 D6 -3.14077 0.00003 0.00000 0.00969 0.00969 -3.13108 D7 0.00424 0.00005 0.00000 0.00860 0.00859 0.01283 D8 0.00656 0.00004 0.00000 0.00046 0.00046 0.00702 D9 -3.13162 0.00007 0.00000 -0.00063 -0.00063 -3.13225 D10 -3.13878 -0.00001 0.00000 -0.00961 -0.00961 3.13480 D11 0.00364 -0.00002 0.00000 -0.01058 -0.01058 -0.00694 D12 -0.00245 -0.00003 0.00000 -0.00115 -0.00115 -0.00360 D13 3.13998 -0.00003 0.00000 -0.00213 -0.00212 3.13785 D14 -0.00290 0.00001 0.00000 0.00116 0.00116 -0.00174 D15 -3.13205 0.00002 0.00000 0.00130 0.00130 -3.13075 D16 3.13534 -0.00002 0.00000 0.00223 0.00223 3.13757 D17 0.00619 -0.00001 0.00000 0.00238 0.00238 0.00857 D18 3.12393 -0.00008 0.00000 -0.00729 -0.00728 3.11665 D19 -0.00475 -0.00007 0.00000 -0.00202 -0.00202 -0.00677 D20 -0.03034 -0.00009 0.00000 -0.00745 -0.00745 -0.03779 D21 3.12416 -0.00008 0.00000 -0.00218 -0.00218 3.12198 D22 -0.40591 0.00005 0.00000 0.00755 0.00755 -0.39836 D23 3.10969 0.00019 0.00000 0.00211 0.00211 3.11180 D24 1.65279 0.00012 0.00000 0.00992 0.00992 1.66271 D25 2.72257 0.00004 0.00000 0.00217 0.00217 2.72474 D26 -0.04501 0.00017 0.00000 -0.00327 -0.00327 -0.04828 D27 -1.50192 0.00010 0.00000 0.00454 0.00454 -1.49738 D28 0.00899 0.00008 0.00000 0.00131 0.00131 0.01030 D29 -3.13700 0.00007 0.00000 0.00463 0.00463 -3.13236 D30 -3.12032 0.00010 0.00000 0.00637 0.00637 -3.11394 D31 0.01688 0.00009 0.00000 0.00969 0.00970 0.02658 D32 -3.01251 0.00012 0.00000 0.00121 0.00122 -3.01130 D33 0.22614 0.00016 0.00000 -0.01381 -0.01381 0.21232 D34 -1.35599 0.00030 0.00000 -0.01535 -0.01535 -1.37134 D35 -0.26067 0.00002 0.00000 0.00727 0.00727 -0.25340 D36 2.97797 0.00006 0.00000 -0.00776 -0.00776 2.97022 D37 1.39585 0.00019 0.00000 -0.00929 -0.00930 1.38655 D38 1.33527 -0.00027 0.00000 0.00492 0.00492 1.34019 D39 -1.70926 -0.00023 0.00000 -0.01011 -0.01011 -1.71937 D40 2.99180 -0.00010 0.00000 -0.01165 -0.01165 2.98015 D41 -2.74963 -0.00004 0.00000 -0.10799 -0.10798 -2.85761 D42 -0.50056 0.00000 0.00000 -0.10879 -0.10879 -0.60935 D43 1.55099 -0.00010 0.00000 -0.11036 -0.11038 1.44061 D44 -0.00148 -0.00004 0.00000 0.00467 0.00467 0.00319 D45 -3.13854 -0.00006 0.00000 0.00175 0.00176 -3.13678 D46 3.04579 -0.00006 0.00000 0.01929 0.01930 3.06508 D47 -0.09127 -0.00007 0.00000 0.01638 0.01638 -0.07489 D48 -1.64242 0.00017 0.00000 0.01256 0.01255 -1.62987 D49 1.50370 0.00015 0.00000 0.00965 0.00964 1.51334 D50 -1.69977 0.00032 0.00000 0.40408 0.40407 -1.29569 D51 0.49557 -0.00027 0.00000 0.40203 0.40200 0.89756 D52 2.51170 -0.00019 0.00000 0.40285 0.40288 2.91458 D53 3.13687 -0.00003 0.00000 -0.00419 -0.00419 3.13268 D54 -0.01168 -0.00006 0.00000 -0.00703 -0.00702 -0.01870 D55 -0.00914 -0.00001 0.00000 -0.00134 -0.00134 -0.01048 D56 3.12549 -0.00004 0.00000 -0.00417 -0.00417 3.12132 D57 -3.13822 0.00002 0.00000 0.00332 0.00333 -3.13490 D58 0.00170 0.00003 0.00000 0.00373 0.00374 0.00544 D59 0.00758 0.00000 0.00000 0.00062 0.00062 0.00820 D60 -3.13568 0.00001 0.00000 0.00104 0.00104 -3.13465 D61 0.00522 0.00002 0.00000 0.00042 0.00042 0.00563 D62 3.14002 -0.00001 0.00000 -0.00003 -0.00004 3.13999 D63 -3.12951 0.00004 0.00000 0.00322 0.00322 -3.12629 D64 0.00530 0.00002 0.00000 0.00276 0.00277 0.00806 D65 0.00071 -0.00002 0.00000 0.00126 0.00126 0.00197 D66 3.13795 -0.00002 0.00000 0.00024 0.00023 3.13818 D67 -3.13420 0.00001 0.00000 0.00174 0.00175 -3.13245 D68 0.00304 0.00001 0.00000 0.00072 0.00072 0.00376 D69 -0.00227 0.00001 0.00000 -0.00195 -0.00195 -0.00422 D70 3.13795 0.00000 0.00000 -0.00112 -0.00112 3.13683 D71 -3.13948 0.00000 0.00000 -0.00098 -0.00099 -3.14047 D72 0.00074 -0.00001 0.00000 -0.00015 -0.00016 0.00058 D73 -3.13581 -0.00054 0.00000 -0.01155 -0.01155 3.13583 D74 -0.00310 0.00055 0.00000 0.01213 0.01213 0.00902 D75 0.00143 -0.00054 0.00000 -0.01256 -0.01256 -0.01113 D76 3.13414 0.00056 0.00000 0.01112 0.01112 -3.13793 D77 -0.00207 -0.00000 0.00000 0.00099 0.00099 -0.00108 D78 3.14120 -0.00001 0.00000 0.00058 0.00058 -3.14141 D79 3.14091 0.00000 0.00000 0.00015 0.00015 3.14106 D80 0.00099 -0.00001 0.00000 -0.00026 -0.00026 0.00073 D81 -0.00551 -0.00004 0.00000 0.00024 0.00024 -0.00526 D82 3.13524 -0.00003 0.00000 0.00124 0.00124 3.13648 D83 3.14048 -0.00003 0.00000 -0.00309 -0.00308 3.13740 D84 -0.00196 -0.00002 0.00000 -0.00209 -0.00209 -0.00405 Item Value Threshold Converged? Maximum Force 0.006132 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.417040 0.001800 NO RMS Displacement 0.057821 0.001200 NO Predicted change in Energy=-8.263619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.086317 -0.944567 -0.344383 2 8 0 -6.355162 -0.014624 0.474141 3 6 0 -5.007952 0.086577 0.298185 4 6 0 -4.263496 -0.696732 -0.587711 5 6 0 -2.887670 -0.518013 -0.678983 6 6 0 -2.214931 0.433181 0.094602 7 6 0 -0.763097 0.632504 0.050839 8 6 0 0.133746 -0.328467 -0.369340 9 6 0 1.552251 -0.228710 -0.285796 10 6 0 2.233525 0.896301 0.256001 11 6 0 3.604847 0.943939 0.325537 12 6 0 4.369548 -0.132409 -0.151205 13 6 0 3.732872 -1.255848 -0.700905 14 6 0 2.361678 -1.295924 -0.763910 15 1 0 1.876840 -2.166728 -1.189525 16 1 0 4.329285 -2.077931 -1.069526 17 7 0 5.785870 -0.090918 -0.087606 18 8 0 6.426054 -1.069347 -0.515730 19 8 0 6.371811 0.894710 0.399853 20 1 0 4.102631 1.809038 0.739609 21 1 0 1.667787 1.744926 0.617100 22 1 0 -0.244877 -1.211579 -0.873093 23 1 0 -0.407148 1.426880 0.689007 24 6 0 -2.986772 1.214784 0.969382 25 6 0 -4.355923 1.048350 1.076717 26 1 0 -4.939151 1.654780 1.759005 27 1 0 -2.498755 1.967876 1.577822 28 1 0 -2.339485 -1.132779 -1.381845 29 1 0 -4.741151 -1.441668 -1.208145 30 1 0 -8.130814 -0.821302 -0.069280 31 1 0 -6.956837 -0.717546 -1.405010 32 1 0 -6.770941 -1.970742 -0.143468 33 8 0 -0.846551 2.299561 -1.430828 34 1 0 0.087049 2.270487 -1.680027 35 1 0 0.001495 -1.402344 1.604019 36 8 0 -0.029029 -1.914878 2.429335 37 1 0 0.468499 -1.383759 3.064784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438528 0.000000 3 C 2.407436 1.362416 0.000000 4 C 2.844108 2.442923 1.397355 0.000000 5 C 4.233502 3.688712 2.411635 1.390384 0.000000 6 C 5.081466 4.181638 2.821799 2.436980 1.398493 7 C 6.528894 5.645277 4.286958 3.798342 2.523914 8 C 7.246344 6.551022 5.201434 4.418036 3.043150 9 C 8.668375 7.946730 6.593687 5.842354 4.466676 10 C 9.518860 8.639614 7.286730 6.742469 5.394546 11 C 10.877326 10.007133 8.655411 8.089292 6.730464 12 C 11.486241 10.743572 9.390815 8.662473 7.286594 13 C 10.829536 10.231804 8.899568 8.016690 6.661566 14 C 9.463829 8.897068 7.573032 6.654548 5.307355 15 H 9.085489 8.669787 7.395339 6.342459 5.067492 16 H 11.494620 10.990794 9.681928 8.716406 7.393937 17 N 12.903017 12.154261 10.802173 10.080023 8.704162 18 O 13.514033 12.862806 11.521073 10.696284 9.331457 19 O 13.603603 12.759634 11.408875 10.798968 9.428556 20 H 11.573674 10.618929 9.282481 8.833614 7.502791 21 H 9.208265 8.214875 6.886024 6.526360 5.249087 22 H 6.867032 6.370505 5.073854 4.061503 2.739173 23 H 7.162608 6.123967 4.807968 4.583792 3.436131 24 C 4.816123 3.619774 2.410088 2.776410 2.393640 25 C 3.666919 2.343068 1.398664 2.413333 2.773399 26 H 3.973810 2.538282 2.144292 3.390162 3.856603 27 H 5.763933 4.474405 3.387157 3.860567 3.379951 28 H 4.862527 4.562962 3.380836 2.126641 1.082802 29 H 2.548136 2.733418 2.162348 1.080751 2.137415 30 H 1.087130 2.024593 3.272849 3.903901 5.287181 31 H 1.092352 2.094593 2.710284 2.814694 4.138242 32 H 1.092183 2.093015 2.745132 2.847409 4.180549 33 O 7.116136 6.271296 5.020363 4.622134 3.559517 34 H 7.973561 7.166886 5.885730 5.378176 4.198425 35 H 7.364978 6.603748 5.386711 4.846825 3.787006 36 O 7.644627 6.888666 5.773847 5.340146 4.448000 37 H 8.300033 7.426191 6.309317 6.017017 5.101880 6 7 8 9 10 6 C 0.000000 7 C 1.466106 0.000000 8 C 2.512297 1.379980 0.000000 9 C 3.843756 2.493161 1.424460 0.000000 10 C 4.475409 3.015199 2.510016 1.422438 0.000000 11 C 5.846710 4.387640 3.761704 2.441718 1.373910 12 C 6.613295 5.193261 4.245943 2.822153 2.405546 13 C 6.233940 4.934038 3.731445 2.445902 2.792034 14 C 4.967112 3.761233 2.460760 1.422221 2.421259 15 H 5.015087 4.042706 2.662759 2.162868 3.405718 16 H 7.105465 5.876566 4.599286 3.427210 3.872374 17 N 8.020019 6.590257 5.664125 4.240495 3.702948 18 O 8.791855 7.409534 6.337466 4.951111 4.694320 19 O 8.604552 7.148250 6.403223 4.996033 4.140785 20 H 6.497738 5.053112 4.642277 3.421741 2.135538 21 H 4.131486 2.732642 2.761395 2.173432 1.081950 22 H 2.742769 2.126698 1.084901 2.130872 3.443906 23 H 2.146819 1.079348 2.119884 2.744169 2.728033 24 C 1.404237 2.475379 3.729803 4.925634 5.278432 25 C 2.434508 3.759488 4.913638 6.196277 6.642102 26 H 3.418174 4.626262 5.847855 7.061660 7.367604 27 H 2.153087 2.669719 3.999336 4.970786 5.028912 28 H 2.155839 2.766552 2.790870 4.142979 5.264231 29 H 3.404996 4.659629 5.070250 6.475253 7.500396 30 H 6.049650 7.510741 8.284678 9.703597 10.510733 31 H 5.104771 6.504195 7.176376 8.596289 9.477669 32 H 5.156816 6.550483 7.100901 8.504731 9.458325 33 O 2.771781 2.231901 2.999045 3.668447 3.781719 34 H 3.438620 2.530145 2.911124 3.215072 3.200618 35 H 3.249621 2.671624 2.250522 2.711763 3.476044 36 O 3.967686 3.561636 3.221145 3.565886 4.212512 37 H 4.395913 3.829622 3.608172 3.706081 4.025326 11 12 13 14 15 11 C 0.000000 12 C 1.403772 0.000000 13 C 2.430852 1.403439 0.000000 14 C 2.783766 2.400149 1.373226 0.000000 15 H 3.867515 3.380851 2.124455 1.083750 0.000000 16 H 3.406275 2.151741 1.080467 2.139255 2.456984 17 N 2.449180 1.418357 2.438852 3.692495 4.561110 18 O 3.566548 2.289094 2.705975 4.078245 4.727959 19 O 2.768399 2.316829 3.577787 4.715335 5.665976 20 H 1.080573 2.152675 3.406659 3.864230 4.947971 21 H 2.116315 3.378489 3.873804 3.411076 4.313772 22 H 4.572018 4.793604 3.981720 2.610204 2.348217 23 H 4.057271 5.094523 5.125295 4.146207 4.653977 24 C 6.628524 7.562148 7.351700 6.157424 6.304778 25 C 7.996814 8.890210 8.596388 7.349129 7.370205 26 H 8.692527 9.669272 9.472428 8.268849 8.351975 27 H 6.314318 7.387443 7.376867 6.305546 6.625631 28 H 6.524032 6.893934 6.111656 4.744406 4.345507 29 H 8.814703 9.264778 8.491225 7.118200 6.657617 30 H 11.874246 12.519598 11.888433 10.526166 10.159639 31 H 10.830720 11.410583 10.726389 9.358433 8.954352 32 H 10.787600 11.291148 10.542860 9.178511 8.713022 33 O 4.973678 5.895727 5.843359 4.864672 5.236681 34 H 4.261094 5.143054 5.165825 4.328106 4.809659 35 H 4.485946 4.875801 4.388316 3.344978 3.450376 36 O 5.079750 5.402209 4.938079 4.036756 4.097793 37 H 4.770569 5.208324 4.985269 4.272088 4.549242 16 17 18 19 20 16 H 0.000000 17 N 2.652174 0.000000 18 O 2.391730 1.245170 0.000000 19 O 3.894557 1.245956 2.167661 0.000000 20 H 4.293351 2.669722 3.906311 2.469941 0.000000 21 H 4.954040 4.563502 5.643097 4.785175 2.438767 22 H 4.659625 6.184075 6.682010 7.059561 5.534054 23 H 6.148978 6.423419 7.373954 6.805960 4.526225 24 C 8.277910 8.932040 9.799189 9.381358 7.117975 25 C 9.476963 10.271785 11.102773 10.750164 8.499378 26 H 10.384489 11.021956 11.906434 11.417655 9.100372 27 H 8.366548 8.697545 9.657116 9.012559 6.656284 28 H 6.742651 8.293487 8.808453 9.119859 7.392950 29 H 9.093781 10.672315 11.194844 11.469187 9.621503 30 H 12.563187 13.935850 14.565825 14.611328 12.539146 31 H 11.372763 12.825943 13.417018 13.546577 11.545339 32 H 11.139303 12.696864 13.232981 13.462464 11.545611 33 O 6.788391 7.176883 8.067077 7.578242 5.426400 34 H 6.105573 6.370919 7.258999 6.761427 4.710889 35 H 5.131669 6.167693 6.773418 6.878037 5.280104 36 O 5.591378 6.593548 7.145378 7.278965 5.813204 37 H 5.699127 6.315333 6.957830 6.866030 5.367243 21 22 23 24 25 21 H 0.000000 22 H 3.823595 0.000000 23 H 2.100399 3.070497 0.000000 24 C 4.697879 4.098773 2.603470 0.000000 25 C 6.081246 5.080329 3.985778 1.383400 0.000000 26 H 6.705498 6.097554 4.662176 2.151484 1.083249 27 H 4.281677 4.603899 2.336127 1.084209 2.132067 28 H 5.323081 2.156947 3.817618 3.385012 3.855889 29 H 7.386500 4.514608 5.532751 3.856969 3.401351 30 H 10.152302 7.936400 8.079873 5.629000 4.365628 31 H 9.194391 6.751105 7.202909 5.013288 4.005260 32 H 9.251852 6.610461 7.261867 5.070103 4.054143 33 O 3.289913 3.605715 2.334169 3.393862 4.490992 34 H 2.837559 3.589721 2.562854 4.193120 5.369661 35 H 3.695381 2.496633 3.001457 4.022668 5.027031 36 O 4.422391 3.383378 3.786696 4.546921 5.415931 37 H 4.149471 4.005674 3.782957 4.804376 5.756962 26 27 28 29 30 26 H 0.000000 27 H 2.467061 0.000000 28 H 4.938997 4.289413 0.000000 29 H 4.293155 4.941148 2.427671 0.000000 30 H 4.433997 6.497119 5.946372 3.629282 0.000000 31 H 4.439592 5.998606 4.636044 2.339310 1.781337 32 H 4.485451 6.060291 4.676918 2.352340 1.782126 33 O 5.228781 3.448444 3.743289 5.405024 8.040777 34 H 6.121169 4.170315 4.190370 6.108541 8.926754 35 H 5.812057 4.196465 3.803714 5.513847 8.322980 36 O 6.107463 4.679787 4.524928 5.971540 8.548562 37 H 6.338806 4.716896 5.265004 6.738081 9.169891 31 32 33 34 35 31 H 0.000000 32 H 1.787889 0.000000 33 O 6.814631 7.415604 0.000000 34 H 7.656389 8.208596 0.966723 0.000000 35 H 7.611937 7.017312 4.861438 4.927674 0.000000 36 O 8.008142 7.216357 5.773274 5.866652 0.971992 37 H 8.692440 7.940209 5.958752 6.001020 1.533711 36 37 36 O 0.000000 37 H 0.966135 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.008864 -0.891128 -0.688732 2 8 0 -6.304643 -0.096210 0.281598 3 6 0 -4.954878 0.038965 0.154960 4 6 0 -4.183789 -0.592119 -0.824712 5 6 0 -2.808007 -0.393436 -0.854970 6 6 0 -2.161390 0.429153 0.072939 7 6 0 -0.710862 0.641206 0.094577 8 6 0 0.203943 -0.237200 -0.449370 9 6 0 1.619268 -0.143560 -0.318323 10 6 0 2.277917 0.886952 0.408007 11 6 0 3.646867 0.931030 0.515996 12 6 0 4.431889 -0.053264 -0.104876 13 6 0 3.817987 -1.080733 -0.837727 14 6 0 2.448950 -1.118361 -0.938084 15 1 0 1.981751 -1.914800 -1.505468 16 1 0 4.430016 -1.831734 -1.316086 17 7 0 5.846015 -0.014073 -0.002663 18 8 0 6.504572 -0.909956 -0.563147 19 8 0 6.411854 0.886705 0.646053 20 1 0 4.127316 1.723710 1.071392 21 1 0 1.696471 1.665520 0.883791 22 1 0 -0.155232 -1.032985 -1.093365 23 1 0 -0.376495 1.328227 0.856937 24 6 0 -2.959594 1.060130 1.040731 25 6 0 -4.329173 0.871111 1.088922 26 1 0 -4.932938 1.360208 1.843694 27 1 0 -2.492157 1.711775 1.770367 28 1 0 -2.238742 -0.887755 -1.632174 29 1 0 -4.640678 -1.233775 -1.564679 30 1 0 -8.060282 -0.818336 -0.422136 31 1 0 -6.858122 -0.500543 -1.697668 32 1 0 -6.688463 -1.934259 -0.643048 33 8 0 -0.777100 2.518658 -1.110482 34 1 0 0.162003 2.534218 -1.339385 35 1 0 0.038164 -1.606772 1.328730 36 8 0 -0.005799 -2.242053 2.063069 37 1 0 0.472616 -1.813817 2.784977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9082047 0.0963332 0.0939803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1528.2771594243 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.12D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.72D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999953 0.009723 -0.000203 -0.000002 Ang= 1.11 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= 26802363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2713 1949. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 8.18D-15 for 1425 1294. Error on total polarization charges = 0.02493 SCF Done: E(RB3LYP) = -1012.42205693 A.U. after 15 cycles NFock= 15 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 0.003071523 0.002835992 0.002622676 2 8 -0.002789660 -0.002229268 -0.003087541 3 6 -0.000388561 -0.000730485 -0.000025718 4 6 0.000041327 0.000157679 -0.000153163 5 6 -0.000028558 -0.000117895 -0.000096343 6 6 0.001230253 -0.000248314 0.000962365 7 6 -0.002302685 0.001159722 -0.000488186 8 6 -0.002127125 -0.001209985 -0.000834814 9 6 0.002809673 0.000591858 0.000134817 10 6 0.000268574 0.000348209 -0.000134442 11 6 0.000547246 0.000317664 0.000014055 12 6 -0.002210530 0.002409421 0.000461896 13 6 -0.000639363 -0.000514528 -0.000282368 14 6 0.000097287 0.000103797 0.000079455 15 1 -0.000008504 -0.000016189 -0.000007284 16 1 -0.000254086 0.000140287 0.000047003 17 7 0.007266062 -0.003190530 0.001209889 18 8 0.000678332 -0.001743743 -0.001656009 19 8 -0.006041873 0.002317132 0.000018382 20 1 0.000506549 0.000059581 0.000059712 21 1 0.000232473 -0.000173468 0.000039287 22 1 -0.000024024 0.000141997 -0.000544822 23 1 -0.000239985 -0.000103298 0.000262071 24 6 -0.000325228 0.000263404 -0.000044514 25 6 0.000179458 -0.000053066 0.000126957 26 1 0.000021955 -0.000008180 0.000023837 27 1 0.000152506 -0.000069941 -0.000046427 28 1 0.000113598 -0.000029985 0.000017396 29 1 -0.000003716 -0.000048840 0.000024655 30 1 0.000272301 0.000051081 0.000269325 31 1 -0.000011676 0.000082706 0.000223283 32 1 -0.000100347 -0.000064305 -0.000109833 33 8 0.001459869 -0.000194735 -0.000224626 34 1 -0.001107353 0.000175672 0.000111952 35 1 -0.000219074 0.000739294 -0.000075500 36 8 0.000683387 -0.000287366 0.002309623 37 1 -0.000810024 -0.000861373 -0.001207045 ------------------------------------------------------------------- Cartesian Forces: Max 0.007266062 RMS 0.001378131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009474247 RMS 0.001106167 Search for a saddle point. Step number 49 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 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 --- -0.06610 -0.00237 0.00023 0.00265 0.00302 Eigenvalues --- 0.00414 0.00515 0.00820 0.00990 0.01213 Eigenvalues --- 0.01422 0.01527 0.01594 0.01672 0.01722 Eigenvalues --- 0.01731 0.01868 0.02047 0.02101 0.02107 Eigenvalues --- 0.02198 0.02256 0.02369 0.02485 0.02599 Eigenvalues --- 0.02668 0.02705 0.02713 0.02838 0.03226 Eigenvalues --- 0.03835 0.04617 0.05788 0.06150 0.06242 Eigenvalues --- 0.07297 0.07419 0.07852 0.08411 0.08495 Eigenvalues --- 0.10403 0.10666 0.10854 0.11082 0.11142 Eigenvalues --- 0.11374 0.11749 0.11852 0.12167 0.12632 Eigenvalues --- 0.13179 0.13917 0.14705 0.15466 0.15558 Eigenvalues --- 0.16269 0.16751 0.17072 0.17215 0.17977 Eigenvalues --- 0.18854 0.19101 0.19271 0.19833 0.21199 Eigenvalues --- 0.23102 0.23810 0.24207 0.27121 0.27786 Eigenvalues --- 0.28213 0.28969 0.29380 0.32081 0.32526 Eigenvalues --- 0.33020 0.33159 0.33483 0.33833 0.33856 Eigenvalues --- 0.34640 0.34758 0.34905 0.34928 0.35079 Eigenvalues --- 0.35510 0.35699 0.36031 0.36612 0.38116 Eigenvalues --- 0.38747 0.39145 0.40177 0.41259 0.41657 Eigenvalues --- 0.42934 0.43185 0.43445 0.43644 0.44764 Eigenvalues --- 0.45949 0.46949 0.48100 0.48756 0.53823 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84238 -0.20262 -0.18145 0.14813 0.14034 D24 R14 D36 R19 D25 1 0.12460 -0.12050 0.11630 0.10860 0.10579 RFO step: Lambda0=5.062167560D-10 Lambda=-2.53263252D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07013494 RMS(Int)= 0.02233832 Iteration 2 RMS(Cart)= 0.02255018 RMS(Int)= 0.00195954 Iteration 3 RMS(Cart)= 0.00188274 RMS(Int)= 0.00006956 Iteration 4 RMS(Cart)= 0.00000655 RMS(Int)= 0.00006946 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71842 -0.00523 0.00000 -0.04222 -0.04222 2.67620 R2 2.05438 -0.00019 0.00000 0.00054 0.00054 2.05491 R3 2.06425 -0.00020 0.00000 0.00094 0.00094 2.06518 R4 2.06393 0.00001 0.00000 0.00240 0.00240 2.06632 R5 2.57459 -0.00050 0.00000 0.00035 0.00035 2.57495 R6 2.64062 0.00002 0.00000 -0.00017 -0.00017 2.64045 R7 2.64309 0.00015 0.00000 -0.00002 -0.00002 2.64308 R8 2.62744 -0.00011 0.00000 -0.00025 -0.00025 2.62719 R9 2.04232 0.00002 0.00000 0.00007 0.00007 2.04239 R10 2.64277 0.00002 0.00000 0.00044 0.00044 2.64321 R11 2.04620 0.00006 0.00000 0.00084 0.00084 2.04703 R12 2.77054 -0.00137 0.00000 -0.00811 -0.00811 2.76243 R13 2.65362 -0.00006 0.00000 0.00003 0.00003 2.65366 R14 2.60778 0.00116 0.00000 0.00467 0.00467 2.61245 R15 2.03967 -0.00000 0.00000 0.00035 0.00035 2.04002 R16 4.21768 0.00005 0.00000 0.04899 0.04899 4.26667 R17 2.69184 0.00328 0.00000 0.02779 0.02779 2.71963 R18 2.05017 0.00015 0.00000 0.00081 0.00081 2.05097 R19 4.25287 0.00112 0.00000 -0.12650 -0.12650 4.12637 R20 2.68802 0.00035 0.00000 -0.00335 -0.00335 2.68467 R21 2.68761 0.00024 0.00000 -0.00410 -0.00411 2.68350 R22 2.59631 -0.00016 0.00000 0.00225 0.00225 2.59856 R23 2.04459 -0.00024 0.00000 -0.00126 -0.00126 2.04333 R24 2.65274 -0.00043 0.00000 -0.00433 -0.00433 2.64842 R25 2.04199 0.00030 0.00000 -0.00016 -0.00016 2.04183 R26 2.65212 0.00051 0.00000 -0.00380 -0.00380 2.64832 R27 2.68031 0.00180 0.00000 0.03085 0.03085 2.71115 R28 2.59502 -0.00000 0.00000 0.00377 0.00377 2.59880 R29 2.04179 -0.00026 0.00000 -0.00028 -0.00028 2.04151 R30 2.04799 0.00002 0.00000 0.00013 0.00013 2.04812 R31 2.35303 0.00229 0.00000 -0.00425 -0.00425 2.34878 R32 2.35451 -0.00100 0.00000 -0.00676 -0.00676 2.34775 R33 2.61425 -0.00019 0.00000 -0.00053 -0.00053 2.61372 R34 2.04886 -0.00001 0.00000 0.00039 0.00039 2.04925 R35 2.04704 -0.00000 0.00000 -0.00001 -0.00001 2.04703 R36 1.82684 -0.00110 0.00000 -0.00786 -0.00786 1.81898 R37 1.83680 0.00155 0.00000 0.01410 0.01410 1.85090 R38 1.82573 -0.00168 0.00000 -0.01007 -0.01007 1.81566 A1 1.84528 -0.00049 0.00000 0.00334 0.00332 1.84860 A2 1.93679 -0.00011 0.00000 0.00768 0.00764 1.94443 A3 1.93472 0.00035 0.00000 0.01108 0.01104 1.94577 A4 1.91349 0.00021 0.00000 -0.00641 -0.00642 1.90707 A5 1.91497 -0.00002 0.00000 -0.00841 -0.00843 1.90654 A6 1.91735 0.00004 0.00000 -0.00725 -0.00729 1.91005 A7 2.06818 -0.00098 0.00000 -0.00229 -0.00229 2.06589 A8 2.17372 0.00002 0.00000 -0.00126 -0.00126 2.17246 A9 2.02658 -0.00011 0.00000 -0.00020 -0.00020 2.02638 A10 2.08288 0.00009 0.00000 0.00146 0.00146 2.08434 A11 2.09064 -0.00007 0.00000 -0.00066 -0.00066 2.08998 A12 2.11166 0.00004 0.00000 0.00030 0.00030 2.11196 A13 2.08088 0.00004 0.00000 0.00036 0.00036 2.08124 A14 2.12601 -0.00008 0.00000 -0.00102 -0.00102 2.12499 A15 2.06076 0.00013 0.00000 0.00284 0.00284 2.06360 A16 2.09634 -0.00005 0.00000 -0.00187 -0.00187 2.09448 A17 2.15594 -0.00035 0.00000 -0.00147 -0.00147 2.15447 A18 2.04740 0.00020 0.00000 0.00174 0.00174 2.04913 A19 2.07970 0.00015 0.00000 -0.00030 -0.00030 2.07940 A20 2.16275 -0.00028 0.00000 -0.00208 -0.00209 2.16066 A21 1.99213 -0.00010 0.00000 0.00041 0.00041 1.99254 A22 1.65523 0.00064 0.00000 0.00248 0.00248 1.65771 A23 2.06941 0.00030 0.00000 0.00317 0.00318 2.07259 A24 1.92016 -0.00042 0.00000 0.00696 0.00697 1.92713 A25 1.42541 0.00004 0.00000 -0.01494 -0.01493 1.41048 A26 2.19021 0.00021 0.00000 0.00181 0.00153 2.19173 A27 2.07306 -0.00012 0.00000 0.00051 0.00036 2.07342 A28 1.59791 -0.00038 0.00000 -0.01084 -0.01084 1.58707 A29 2.01725 -0.00011 0.00000 -0.00340 -0.00308 2.01418 A30 1.61132 0.00049 0.00000 -0.02882 -0.02880 1.58252 A31 1.56902 0.00010 0.00000 0.05766 0.05765 1.62667 A32 2.15877 0.00064 0.00000 0.00423 0.00423 2.16300 A33 2.08804 -0.00054 0.00000 -0.00709 -0.00709 2.08095 A34 2.03638 -0.00011 0.00000 0.00286 0.00286 2.03924 A35 2.12322 -0.00008 0.00000 -0.00164 -0.00164 2.12158 A36 2.09097 0.00017 0.00000 0.00019 0.00019 2.09116 A37 2.06896 -0.00009 0.00000 0.00145 0.00145 2.07041 A38 2.09433 0.00010 0.00000 -0.00255 -0.00254 2.09179 A39 2.10244 0.00037 0.00000 0.00758 0.00758 2.11003 A40 2.08639 -0.00047 0.00000 -0.00503 -0.00503 2.08136 A41 2.09402 0.00029 0.00000 0.00609 0.00609 2.10011 A42 2.10169 -0.00337 0.00000 -0.02193 -0.02193 2.07976 A43 2.08746 0.00308 0.00000 0.01584 0.01584 2.10330 A44 2.08784 -0.00043 0.00000 -0.00482 -0.00482 2.08302 A45 2.08550 0.00035 0.00000 0.00510 0.00509 2.09059 A46 2.10985 0.00008 0.00000 -0.00027 -0.00028 2.10957 A47 2.13053 0.00022 0.00000 0.00004 0.00004 2.13057 A48 2.07185 -0.00011 0.00000 0.00079 0.00079 2.07265 A49 2.08080 -0.00011 0.00000 -0.00083 -0.00083 2.07996 A50 2.06575 0.00403 0.00000 0.02759 0.02746 2.09322 A51 2.10631 -0.00947 0.00000 -0.07045 -0.07057 2.03574 A52 2.11103 0.00546 0.00000 0.04324 0.04311 2.15414 A53 2.12394 -0.00011 0.00000 -0.00109 -0.00109 2.12285 A54 2.08152 -0.00012 0.00000 -0.00210 -0.00210 2.07942 A55 2.07773 0.00023 0.00000 0.00319 0.00319 2.08092 A56 2.09546 -0.00002 0.00000 -0.00041 -0.00041 2.09505 A57 2.07665 0.00003 0.00000 0.00009 0.00009 2.07674 A58 2.11108 -0.00001 0.00000 0.00031 0.00031 2.11139 A59 1.68359 0.00041 0.00000 0.00589 0.00589 1.68948 A60 1.82598 -0.00023 0.00000 -0.00227 -0.00227 1.82370 A61 3.16424 -0.00005 0.00000 0.02993 0.02993 3.19416 A62 3.08082 -0.00050 0.00000 0.02066 0.02066 3.10148 D1 -3.09446 -0.00017 0.00000 0.06090 0.06090 -3.03356 D2 -1.02099 -0.00027 0.00000 0.05930 0.05928 -0.96170 D3 1.11458 -0.00005 0.00000 0.06308 0.06310 1.17768 D4 -0.05233 0.00025 0.00000 -0.03038 -0.03038 -0.08271 D5 3.09264 0.00021 0.00000 -0.02916 -0.02916 3.06349 D6 -3.13108 -0.00006 0.00000 -0.00091 -0.00091 -3.13199 D7 0.01283 -0.00007 0.00000 -0.00201 -0.00201 0.01082 D8 0.00702 -0.00002 0.00000 -0.00217 -0.00217 0.00486 D9 -3.13225 -0.00003 0.00000 -0.00327 -0.00327 -3.13552 D10 3.13480 0.00008 0.00000 0.00276 0.00276 3.13756 D11 -0.00694 0.00005 0.00000 -0.00044 -0.00043 -0.00738 D12 -0.00360 0.00004 0.00000 0.00392 0.00392 0.00033 D13 3.13785 0.00001 0.00000 0.00072 0.00072 3.13858 D14 -0.00174 -0.00001 0.00000 -0.00137 -0.00137 -0.00312 D15 -3.13075 0.00001 0.00000 0.00271 0.00271 -3.12804 D16 3.13757 -0.00001 0.00000 -0.00029 -0.00029 3.13728 D17 0.00857 0.00001 0.00000 0.00379 0.00380 0.01237 D18 3.11665 0.00012 0.00000 0.00061 0.00061 3.11726 D19 -0.00677 0.00003 0.00000 0.00306 0.00306 -0.00371 D20 -0.03779 0.00010 0.00000 -0.00351 -0.00351 -0.04130 D21 3.12198 0.00001 0.00000 -0.00107 -0.00106 3.12092 D22 -0.39836 0.00003 0.00000 -0.03084 -0.03084 -0.42920 D23 3.11180 0.00020 0.00000 -0.03608 -0.03608 3.07572 D24 1.66271 -0.00013 0.00000 -0.02081 -0.02081 1.64189 D25 2.72474 0.00012 0.00000 -0.03330 -0.03330 2.69143 D26 -0.04828 0.00029 0.00000 -0.03855 -0.03855 -0.08683 D27 -1.49738 -0.00004 0.00000 -0.02328 -0.02328 -1.52066 D28 0.01030 -0.00000 0.00000 -0.00126 -0.00126 0.00904 D29 -3.13236 -0.00000 0.00000 -0.00028 -0.00028 -3.13264 D30 -3.11394 -0.00008 0.00000 0.00109 0.00109 -3.11285 D31 0.02658 -0.00008 0.00000 0.00207 0.00207 0.02865 D32 -3.01130 0.00006 0.00000 -0.01525 -0.01525 -3.02654 D33 0.21232 0.00031 0.00000 0.00153 0.00153 0.21386 D34 -1.37134 0.00041 0.00000 -0.05834 -0.05835 -1.42969 D35 -0.25340 -0.00021 0.00000 -0.01039 -0.01038 -0.26379 D36 2.97022 0.00005 0.00000 0.00639 0.00639 2.97661 D37 1.38655 0.00014 0.00000 -0.05348 -0.05349 1.33307 D38 1.34019 -0.00028 0.00000 -0.02326 -0.02326 1.31694 D39 -1.71937 -0.00002 0.00000 -0.00648 -0.00648 -1.72585 D40 2.98015 0.00007 0.00000 -0.06635 -0.06636 2.91379 D41 -2.85761 0.00002 0.00000 0.17787 0.17786 -2.67975 D42 -0.60935 -0.00013 0.00000 0.17963 0.17965 -0.42970 D43 1.44061 0.00019 0.00000 0.17817 0.17816 1.61877 D44 0.00319 -0.00005 0.00000 0.00851 0.00851 0.01170 D45 -3.13678 -0.00000 0.00000 0.00799 0.00799 -3.12879 D46 3.06508 -0.00030 0.00000 -0.00763 -0.00763 3.05745 D47 -0.07489 -0.00025 0.00000 -0.00815 -0.00815 -0.08305 D48 -1.62987 0.00004 0.00000 0.04237 0.04237 -1.58750 D49 1.51334 0.00009 0.00000 0.04185 0.04185 1.55519 D50 -1.29569 -0.00014 0.00000 0.37045 0.37032 -0.92537 D51 0.89756 0.00009 0.00000 0.36845 0.36906 1.26663 D52 2.91458 -0.00002 0.00000 0.36709 0.36661 -3.00199 D53 3.13268 0.00002 0.00000 -0.00160 -0.00160 3.13108 D54 -0.01870 0.00007 0.00000 -0.00128 -0.00128 -0.01998 D55 -0.01048 -0.00002 0.00000 -0.00110 -0.00110 -0.01159 D56 3.12132 0.00002 0.00000 -0.00079 -0.00078 3.12054 D57 -3.13490 -0.00001 0.00000 0.00254 0.00254 -3.13235 D58 0.00544 -0.00002 0.00000 0.00240 0.00240 0.00784 D59 0.00820 0.00004 0.00000 0.00206 0.00206 0.01026 D60 -3.13465 0.00002 0.00000 0.00191 0.00191 -3.13274 D61 0.00563 -0.00001 0.00000 -0.00041 -0.00041 0.00522 D62 3.13999 0.00003 0.00000 0.00062 0.00062 3.14061 D63 -3.12629 -0.00006 0.00000 -0.00072 -0.00072 -3.12701 D64 0.00806 -0.00002 0.00000 0.00031 0.00032 0.00838 D65 0.00197 0.00004 0.00000 0.00106 0.00106 0.00303 D66 3.13818 0.00004 0.00000 0.00055 0.00055 3.13873 D67 -3.13245 -0.00000 0.00000 -0.00001 -0.00001 -3.13246 D68 0.00376 -0.00001 0.00000 -0.00052 -0.00052 0.00324 D69 -0.00422 -0.00003 0.00000 -0.00014 -0.00014 -0.00436 D70 3.13683 -0.00003 0.00000 -0.00095 -0.00096 3.13588 D71 -3.14047 -0.00000 0.00000 0.00049 0.00050 -3.13998 D72 0.00058 -0.00000 0.00000 -0.00033 -0.00032 0.00026 D73 3.13583 0.00080 0.00000 0.01205 0.01204 -3.13531 D74 0.00902 -0.00078 0.00000 -0.01715 -0.01715 -0.00813 D75 -0.01113 0.00078 0.00000 0.01150 0.01150 0.00038 D76 -3.13793 -0.00079 0.00000 -0.01769 -0.01769 3.12756 D77 -0.00108 -0.00001 0.00000 -0.00146 -0.00146 -0.00254 D78 -3.14141 0.00000 0.00000 -0.00132 -0.00131 3.14046 D79 3.14106 -0.00001 0.00000 -0.00064 -0.00064 3.14042 D80 0.00073 0.00000 0.00000 -0.00049 -0.00049 0.00024 D81 -0.00526 -0.00003 0.00000 -0.00220 -0.00220 -0.00746 D82 3.13648 0.00001 0.00000 0.00106 0.00107 3.13754 D83 3.13740 -0.00003 0.00000 -0.00318 -0.00318 3.13422 D84 -0.00405 0.00001 0.00000 0.00008 0.00008 -0.00397 Item Value Threshold Converged? Maximum Force 0.009474 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.545556 0.001800 NO RMS Displacement 0.075218 0.001200 NO Predicted change in Energy=-1.561996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.080059 -0.909096 -0.384174 2 8 0 -6.357253 -0.054618 0.483578 3 6 0 -5.009842 0.053159 0.311660 4 6 0 -4.267246 -0.694915 -0.605556 5 6 0 -2.891612 -0.512939 -0.691071 6 6 0 -2.219260 0.408434 0.118531 7 6 0 -0.771727 0.608654 0.080339 8 6 0 0.126424 -0.351756 -0.346399 9 6 0 1.560079 -0.247769 -0.275541 10 6 0 2.248234 0.871461 0.264881 11 6 0 3.621585 0.914196 0.319450 12 6 0 4.373049 -0.162045 -0.171626 13 6 0 3.731871 -1.280329 -0.721481 14 6 0 2.357895 -1.313506 -0.769736 15 1 0 1.865003 -2.179280 -1.196538 16 1 0 4.319900 -2.102709 -1.102274 17 7 0 5.805102 -0.100349 -0.110575 18 8 0 6.485730 -1.043845 -0.548077 19 8 0 6.297969 0.930640 0.376917 20 1 0 4.134033 1.771340 0.731952 21 1 0 1.688411 1.718473 0.636831 22 1 0 -0.251897 -1.230236 -0.859313 23 1 0 -0.418211 1.401623 0.721911 24 6 0 -2.988972 1.153819 1.026206 25 6 0 -4.357451 0.981627 1.129321 26 1 0 -4.940407 1.559800 1.835928 27 1 0 -2.497563 1.882217 1.661748 28 1 0 -2.341768 -1.096487 -1.419467 29 1 0 -4.745886 -1.415281 -1.253690 30 1 0 -8.130048 -0.757892 -0.145156 31 1 0 -6.908061 -0.651408 -1.432187 32 1 0 -6.820781 -1.958637 -0.220234 33 8 0 -0.849542 2.322031 -1.388012 34 1 0 0.029211 2.193882 -1.759358 35 1 0 0.074338 -1.320774 1.609700 36 8 0 0.105212 -1.785342 2.471413 37 1 0 0.303271 -1.095063 3.109721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416184 0.000000 3 C 2.386612 1.362603 0.000000 4 C 2.829629 2.442196 1.397265 0.000000 5 C 4.218319 3.687888 2.410982 1.390250 0.000000 6 C 5.061222 4.179792 2.819728 2.436376 1.398728 7 C 6.504951 5.639204 4.280620 3.793204 2.519317 8 C 7.228102 6.543334 5.194057 4.414664 3.041928 9 C 8.666091 7.955985 6.602971 5.853765 4.478899 10 C 9.518861 8.657936 7.304210 6.757416 5.408182 11 C 10.878634 10.027100 8.674272 8.104229 6.743857 12 C 11.479414 10.750824 9.397794 8.667580 7.291657 13 C 10.823559 10.234498 8.902984 8.021348 6.667859 14 C 9.454480 8.894347 7.571047 6.655983 5.310784 15 H 9.071242 8.656932 7.383898 6.336961 5.065331 16 H 11.484749 10.986865 9.679415 8.715945 7.396105 17 N 12.913416 12.176945 10.824273 10.102015 8.725827 18 O 13.567448 12.922271 11.579756 10.758789 9.393447 19 O 13.525366 12.693964 11.341994 10.734591 9.363382 20 H 11.583882 10.651895 9.313390 8.857359 7.523471 21 H 9.210464 8.240148 6.909819 6.545060 5.264897 22 H 6.852203 6.360881 5.065207 4.058816 2.740606 23 H 7.137441 6.119612 4.803096 4.579597 3.432168 24 C 4.793932 3.619403 2.409552 2.777489 2.395120 25 C 3.643912 2.343074 1.398655 2.414276 2.774209 26 H 3.949989 2.538237 2.144337 3.390830 3.857399 27 H 5.742517 4.476228 3.388176 3.861872 3.380504 28 H 4.853694 4.564120 3.381879 2.128656 1.083244 29 H 2.541779 2.732399 2.162477 1.080787 2.137544 30 H 1.087414 2.008160 3.256097 3.890653 5.272498 31 H 1.092849 2.080795 2.672200 2.767511 4.086599 32 H 1.093452 2.082186 2.758574 2.875066 4.213086 33 O 7.089938 6.283804 5.034358 4.625462 3.562700 34 H 7.877902 7.132562 5.853535 5.304333 4.123024 35 H 7.438441 6.651064 5.424158 4.914103 3.839662 36 O 7.781407 6.979279 5.848794 5.456661 4.538862 37 H 8.170401 7.234758 6.113651 5.903645 4.999217 6 7 8 9 10 6 C 0.000000 7 C 1.461813 0.000000 8 C 2.509240 1.382450 0.000000 9 C 3.856073 2.509468 1.439166 0.000000 10 C 4.493809 3.036987 2.524282 1.420665 0.000000 11 C 5.866143 4.410411 3.776525 2.440079 1.375099 12 C 6.623306 5.208281 4.254452 2.816194 2.402813 13 C 6.242876 4.949098 3.741949 2.445757 2.793616 14 C 4.970357 3.769863 2.466504 1.420048 2.420029 15 H 5.010676 4.044173 2.661811 2.161470 3.404355 16 H 7.110332 5.888526 4.606780 3.426501 3.873836 17 N 8.043739 6.617690 5.689130 4.250785 3.706304 18 O 8.850442 7.469695 6.400033 4.997004 4.720770 19 O 8.537133 7.083236 6.344737 4.925642 4.051716 20 H 6.526724 5.083593 4.661684 3.423022 2.141068 21 H 4.153881 2.755660 2.773516 2.171405 1.081286 22 H 2.740791 2.129480 1.085327 2.142262 3.454215 23 H 2.143424 1.079531 2.124206 2.762071 2.756788 24 C 1.404254 2.471446 3.722432 4.934862 5.299781 25 C 2.433538 3.754583 4.905181 6.205015 6.662918 26 H 3.417563 4.622193 5.838611 7.069790 7.390438 27 H 2.151978 2.664832 3.988559 4.975378 5.049303 28 H 2.155280 2.760788 2.792503 4.153709 5.270481 29 H 3.404815 4.655092 5.068893 6.487300 7.513519 30 H 6.030528 7.487535 8.268905 9.704421 10.513404 31 H 5.051025 6.444384 7.124094 8.556293 9.435938 32 H 5.185728 6.578174 7.131735 8.553884 9.512719 33 O 2.794218 2.257824 3.030941 3.694284 3.799003 34 H 3.430731 2.557134 2.913105 3.241439 3.281829 35 H 3.236408 2.603356 2.183582 2.629239 3.367530 36 O 3.968863 3.495350 3.161595 3.467928 4.064472 37 H 4.191764 3.638053 3.539569 3.709107 3.967772 11 12 13 14 15 11 C 0.000000 12 C 1.401481 0.000000 13 C 2.431386 1.401431 0.000000 14 C 2.783145 2.396757 1.375223 0.000000 15 H 3.866962 3.377866 2.125792 1.083821 0.000000 16 H 3.407442 2.152930 1.080320 2.140768 2.457900 17 N 2.445807 1.434681 2.462488 3.713419 4.585374 18 O 3.576290 2.320066 2.769428 4.142567 4.802169 19 O 2.677051 2.280389 3.560859 4.677091 5.639020 20 H 1.080489 2.147455 3.403951 3.863419 4.947219 21 H 2.117724 3.375979 3.874733 3.408744 4.311022 22 H 4.581696 4.796256 3.986467 2.612656 2.344285 23 H 4.088951 5.118559 5.147760 4.159772 4.660084 24 C 6.652548 7.574012 7.358616 6.156468 6.293744 25 C 8.020316 8.900679 8.601108 7.346423 7.356622 26 H 8.719187 9.681709 9.477082 8.265023 8.336077 27 H 6.338991 7.399026 7.381554 6.300813 6.610412 28 H 6.529032 6.893407 6.116378 4.749325 4.349605 29 H 8.826993 9.268034 8.495518 7.120975 6.655135 30 H 11.879084 12.517315 11.887398 10.521206 10.150212 31 H 10.788550 11.361864 10.682173 9.313172 8.908231 32 H 10.843774 11.337192 10.586303 9.217713 8.743265 33 O 4.988828 5.909796 5.866056 4.887438 5.259964 34 H 4.343293 5.190397 5.182376 4.324800 4.776133 35 H 4.386661 4.795278 4.337464 3.297939 3.437803 36 O 4.927812 5.275905 4.858216 3.975205 4.087287 37 H 4.778488 5.310448 5.144680 4.395383 4.707271 16 17 18 19 20 16 H 0.000000 17 N 2.683046 0.000000 18 O 2.473690 1.242919 0.000000 19 O 3.911773 1.242378 2.188483 0.000000 20 H 4.290360 2.646799 3.885128 2.348499 0.000000 21 H 4.954862 4.562223 5.661155 4.683616 2.448042 22 H 4.660641 6.206810 6.747386 7.007024 5.547789 23 H 6.169092 6.455895 7.433545 6.741507 4.567244 24 C 8.279796 8.955499 9.852821 9.312286 7.155775 25 C 9.475736 10.294926 11.157543 10.682073 8.537379 26 H 10.382693 11.045857 11.959057 11.350139 9.143794 27 H 8.366437 8.718140 9.702820 8.939669 6.697378 28 H 6.744696 8.311257 8.870558 9.054352 7.401961 29 H 9.093073 10.693882 11.259887 11.407408 9.641073 30 H 12.558895 13.950698 14.624127 14.535865 12.552849 31 H 11.326175 12.793547 13.428674 13.422927 11.510041 32 H 11.176472 12.762374 13.341947 13.446415 11.611516 33 O 6.810514 7.196114 8.114236 7.492520 5.443668 34 H 6.107575 6.429844 7.323709 6.742164 4.820241 35 H 5.098140 6.106590 6.770424 6.732176 5.178101 36 O 5.534940 6.480325 7.097756 7.079103 5.648637 37 H 5.906739 6.452125 7.183656 6.892611 5.342732 21 22 23 24 25 21 H 0.000000 22 H 3.833814 0.000000 23 H 2.132015 3.074835 0.000000 24 C 4.727405 4.090291 2.600541 0.000000 25 C 6.110478 5.069771 3.982460 1.383118 0.000000 26 H 6.738267 6.085290 4.660076 2.151411 1.083243 27 H 4.312731 4.591964 2.331945 1.084417 2.133946 28 H 5.328668 2.167769 3.811315 3.385863 3.857183 29 H 7.402342 4.515054 5.528717 3.858101 3.402174 30 H 10.156083 7.924544 8.055293 5.608689 4.345424 31 H 9.154043 6.705800 7.139554 4.966065 3.966578 32 H 9.309245 6.639971 7.291905 5.091537 4.066256 33 O 3.302344 3.640784 2.342002 3.430792 4.520960 34 H 2.953080 3.551576 2.642831 4.236807 5.390440 35 H 3.576133 2.492118 2.905549 3.980948 5.017227 36 O 4.260156 3.395497 3.673074 4.505692 5.419657 37 H 3.993718 4.009952 3.529251 4.498596 5.473294 26 27 28 29 30 26 H 0.000000 27 H 2.470178 0.000000 28 H 4.940282 4.288454 0.000000 29 H 4.293563 4.942492 2.430822 0.000000 30 H 4.412505 6.477651 5.936557 3.621265 0.000000 31 H 4.409272 5.953502 4.587951 2.300079 1.777931 32 H 4.488095 6.081466 4.716250 2.380851 1.778091 33 O 5.264026 3.494345 3.730146 5.400652 8.002274 34 H 6.166462 4.264469 4.069840 6.006939 8.825652 35 H 5.787621 4.108106 3.881202 5.607361 8.408823 36 O 6.087043 4.569572 4.647707 6.127519 8.701816 37 H 6.013901 4.336531 5.244976 6.681009 9.045926 31 32 33 34 35 31 H 0.000000 32 H 1.784740 0.000000 33 O 6.748996 7.439322 0.000000 34 H 7.505230 8.156881 0.962563 0.000000 35 H 7.645589 7.162275 4.807271 4.868819 0.000000 36 O 8.106164 7.432655 5.716400 5.808565 0.979452 37 H 8.533995 7.911161 5.764990 5.882194 1.534086 36 37 36 O 0.000000 37 H 0.960807 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.007887 -0.871084 -0.700289 2 8 0 -6.313337 -0.117955 0.277451 3 6 0 -4.963267 0.017189 0.152015 4 6 0 -4.192661 -0.615557 -0.826836 5 6 0 -2.817072 -0.416501 -0.857237 6 6 0 -2.172187 0.409471 0.069227 7 6 0 -0.725996 0.621632 0.089674 8 6 0 0.190464 -0.277635 -0.422759 9 6 0 1.621071 -0.173723 -0.305438 10 6 0 2.286326 0.879920 0.376882 11 6 0 3.657578 0.924498 0.469504 12 6 0 4.429943 -0.083306 -0.123735 13 6 0 3.811864 -1.134633 -0.814168 14 6 0 2.439754 -1.170450 -0.899435 15 1 0 1.964769 -1.984237 -1.434979 16 1 0 4.415989 -1.903994 -1.272651 17 7 0 5.859556 -0.020281 -0.021062 18 8 0 6.558664 -0.902840 -0.547545 19 8 0 6.331616 0.950617 0.593772 20 1 0 4.152524 1.731482 0.990331 21 1 0 1.710386 1.674940 0.830108 22 1 0 -0.167846 -1.093412 -1.042484 23 1 0 -0.394750 1.337480 0.826712 24 6 0 -2.969652 1.040479 1.037631 25 6 0 -4.338591 0.849156 1.086812 26 1 0 -4.943138 1.338403 1.840851 27 1 0 -2.499839 1.693730 1.764612 28 1 0 -2.245065 -0.908778 -1.634341 29 1 0 -4.649485 -1.259299 -1.565084 30 1 0 -8.064515 -0.754892 -0.471144 31 1 0 -6.813576 -0.493212 -1.707152 32 1 0 -6.743204 -1.930918 -0.652000 33 8 0 -0.784489 2.492393 -1.173101 34 1 0 0.103866 2.413313 -1.535178 35 1 0 0.100991 -1.466059 1.406906 36 8 0 0.115714 -2.026699 2.209895 37 1 0 0.292543 -1.413431 2.928075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9173890 0.0960800 0.0941583 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1529.1433331116 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.32D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.020627 -0.000462 -0.001016 Ang= 2.37 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= 26874147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1957 872. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1339 1322. Error on total polarization charges = 0.02499 SCF Done: E(RB3LYP) = -1012.42123650 A.U. after 15 cycles NFock= 15 Conv=0.71D-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 -0.004250232 -0.004101830 -0.003568784 2 8 0.003572901 0.004463382 0.002768052 3 6 0.000617094 -0.000060598 0.001045120 4 6 0.000136206 -0.000068806 -0.000170069 5 6 -0.000049731 0.000169478 -0.000018852 6 6 -0.000701579 -0.000756038 0.000771636 7 6 0.003576213 -0.002790716 -0.000410264 8 6 0.002138708 0.003549084 -0.000259512 9 6 -0.003717387 -0.000510721 -0.000892733 10 6 -0.000555150 -0.000233980 -0.000447103 11 6 -0.001195995 -0.000179692 0.000048354 12 6 0.002583079 -0.003425400 -0.000979057 13 6 0.000853308 0.000705587 0.000496339 14 6 -0.000123812 -0.000237338 -0.000091108 15 1 0.000011926 0.000032464 0.000043110 16 1 0.000366894 -0.000230413 -0.000111799 17 7 -0.010008943 0.004008807 -0.000946557 18 8 -0.001177789 0.002837317 0.002253006 19 8 0.009392914 -0.003150343 -0.000387233 20 1 -0.000801843 -0.000143752 -0.000081869 21 1 -0.000143499 0.000226035 0.000180878 22 1 0.000192858 0.000329694 -0.000099428 23 1 0.000318092 0.000010868 -0.000270558 24 6 0.000061712 0.000258099 -0.000462307 25 6 -0.000138103 -0.000126767 -0.000048726 26 1 -0.000017044 -0.000035001 0.000020105 27 1 -0.000158496 -0.000103107 0.000015316 28 1 -0.000194151 0.000041165 0.000194593 29 1 0.000024966 -0.000028798 0.000066271 30 1 -0.000286216 -0.000342586 0.000003653 31 1 -0.000187232 0.000189819 -0.000064562 32 1 0.000410511 0.000022740 -0.000047716 33 8 -0.002757777 0.001129023 0.000258613 34 1 0.002729927 -0.000482915 -0.000798218 35 1 -0.000201186 -0.002119021 0.005127695 36 8 -0.001099009 -0.001515181 -0.005662976 37 1 0.000777867 0.002669440 0.002526689 ------------------------------------------------------------------- Cartesian Forces: Max 0.010008943 RMS 0.002115874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014652138 RMS 0.001711666 Search for a saddle point. Step number 50 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06613 -0.00392 0.00031 0.00283 0.00330 Eigenvalues --- 0.00506 0.00558 0.00837 0.00993 0.01213 Eigenvalues --- 0.01422 0.01527 0.01597 0.01672 0.01722 Eigenvalues --- 0.01731 0.01868 0.02047 0.02102 0.02109 Eigenvalues --- 0.02198 0.02256 0.02369 0.02485 0.02599 Eigenvalues --- 0.02667 0.02705 0.02713 0.02839 0.03227 Eigenvalues --- 0.03837 0.04619 0.05784 0.06151 0.06256 Eigenvalues --- 0.07297 0.07431 0.07873 0.08412 0.08493 Eigenvalues --- 0.10402 0.10662 0.10856 0.11117 0.11147 Eigenvalues --- 0.11394 0.11751 0.11873 0.12207 0.12631 Eigenvalues --- 0.13210 0.13921 0.14726 0.15463 0.15561 Eigenvalues --- 0.16312 0.16754 0.17073 0.17245 0.17980 Eigenvalues --- 0.18855 0.19124 0.19270 0.19832 0.21337 Eigenvalues --- 0.23131 0.23961 0.24543 0.27128 0.27787 Eigenvalues --- 0.28309 0.28970 0.29382 0.32093 0.32626 Eigenvalues --- 0.33019 0.33174 0.33483 0.33834 0.33856 Eigenvalues --- 0.34644 0.34758 0.34910 0.34946 0.35080 Eigenvalues --- 0.35510 0.35724 0.36032 0.36667 0.38120 Eigenvalues --- 0.38746 0.39151 0.40267 0.41289 0.41691 Eigenvalues --- 0.42940 0.43192 0.43452 0.43649 0.44787 Eigenvalues --- 0.45961 0.46972 0.48100 0.48756 0.53839 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84423 -0.20208 -0.18191 0.14536 0.13900 D24 R14 D36 D25 R19 1 0.12341 -0.12043 0.11680 0.10396 0.10240 RFO step: Lambda0=5.715008053D-05 Lambda=-5.24977475D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.07931813 RMS(Int)= 0.01445834 Iteration 2 RMS(Cart)= 0.01471699 RMS(Int)= 0.00077716 Iteration 3 RMS(Cart)= 0.00074104 RMS(Int)= 0.00011339 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00011339 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67620 0.00701 0.00000 0.04579 0.04579 2.72199 R2 2.05491 0.00023 0.00000 -0.00040 -0.00040 2.05452 R3 2.06518 0.00008 0.00000 -0.00145 -0.00145 2.06374 R4 2.06632 0.00007 0.00000 -0.00190 -0.00190 2.06442 R5 2.57495 0.00060 0.00000 0.00305 0.00305 2.57800 R6 2.64045 0.00006 0.00000 0.00044 0.00044 2.64089 R7 2.64308 -0.00020 0.00000 -0.00063 -0.00063 2.64245 R8 2.62719 -0.00004 0.00000 -0.00055 -0.00055 2.62664 R9 2.04239 -0.00003 0.00000 0.00003 0.00003 2.04243 R10 2.64321 -0.00001 0.00000 0.00044 0.00045 2.64366 R11 2.04703 -0.00025 0.00000 -0.00078 -0.00078 2.04625 R12 2.76243 0.00123 0.00000 0.00830 0.00830 2.77073 R13 2.65366 0.00001 0.00000 -0.00047 -0.00047 2.65318 R14 2.61245 -0.00379 0.00000 -0.00344 -0.00344 2.60901 R15 2.04002 -0.00005 0.00000 0.00073 0.00073 2.04075 R16 4.26667 0.00084 0.00000 -0.04732 -0.04732 4.21935 R17 2.71963 -0.00456 0.00000 -0.01992 -0.01992 2.69971 R18 2.05097 -0.00029 0.00000 -0.00066 -0.00066 2.05031 R19 4.12637 0.00222 0.00000 0.23643 0.23643 4.36281 R20 2.68467 -0.00043 0.00000 0.00170 0.00170 2.68637 R21 2.68350 -0.00043 0.00000 0.00265 0.00265 2.68615 R22 2.59856 0.00013 0.00000 -0.00170 -0.00170 2.59686 R23 2.04333 0.00031 0.00000 0.00044 0.00044 2.04377 R24 2.64842 0.00094 0.00000 0.00417 0.00418 2.65259 R25 2.04183 -0.00053 0.00000 -0.00002 -0.00002 2.04181 R26 2.64832 -0.00064 0.00000 0.00262 0.00262 2.65094 R27 2.71115 -0.00159 0.00000 -0.02725 -0.02725 2.68391 R28 2.59880 -0.00010 0.00000 -0.00282 -0.00282 2.59597 R29 2.04151 0.00041 0.00000 0.00034 0.00034 2.04185 R30 2.04812 -0.00005 0.00000 -0.00011 -0.00011 2.04802 R31 2.34878 -0.00359 0.00000 0.00287 0.00287 2.35164 R32 2.34775 0.00096 0.00000 0.00209 0.00209 2.34984 R33 2.61372 0.00016 0.00000 0.00080 0.00080 2.61451 R34 2.04925 -0.00013 0.00000 -0.00044 -0.00044 2.04881 R35 2.04703 0.00000 0.00000 0.00002 0.00002 2.04705 R36 1.81898 0.00286 0.00000 0.00917 0.00917 1.82815 R37 1.85090 -0.00332 0.00000 -0.00697 -0.00697 1.84393 R38 1.81566 0.00375 0.00000 0.01355 0.01355 1.82921 A1 1.84860 0.00057 0.00000 -0.00292 -0.00294 1.84566 A2 1.94443 -0.00004 0.00000 -0.00924 -0.00927 1.93516 A3 1.94577 -0.00045 0.00000 -0.00954 -0.00958 1.93619 A4 1.90707 -0.00011 0.00000 0.00790 0.00788 1.91494 A5 1.90654 0.00001 0.00000 0.00671 0.00669 1.91322 A6 1.91005 0.00005 0.00000 0.00742 0.00737 1.91742 A7 2.06589 0.00158 0.00000 0.00273 0.00273 2.06862 A8 2.17246 0.00012 0.00000 0.00071 0.00071 2.17317 A9 2.02638 0.00001 0.00000 0.00027 0.00027 2.02666 A10 2.08434 -0.00013 0.00000 -0.00098 -0.00098 2.08336 A11 2.08998 0.00002 0.00000 0.00005 0.00005 2.09004 A12 2.11196 -0.00001 0.00000 -0.00046 -0.00046 2.11150 A13 2.08124 -0.00001 0.00000 0.00041 0.00041 2.08165 A14 2.12499 0.00022 0.00000 0.00151 0.00152 2.12650 A15 2.06360 -0.00021 0.00000 -0.00152 -0.00153 2.06208 A16 2.09448 -0.00002 0.00000 0.00005 0.00005 2.09452 A17 2.15447 0.00004 0.00000 0.00020 0.00017 2.15464 A18 2.04913 -0.00031 0.00000 -0.00201 -0.00202 2.04712 A19 2.07940 0.00027 0.00000 0.00201 0.00199 2.08139 A20 2.16066 0.00005 0.00000 -0.00436 -0.00438 2.15628 A21 1.99254 0.00013 0.00000 -0.00020 -0.00047 1.99207 A22 1.65771 0.00030 0.00000 0.02101 0.02101 1.67872 A23 2.07259 -0.00015 0.00000 -0.00283 -0.00280 2.06980 A24 1.92713 -0.00036 0.00000 -0.02193 -0.02191 1.90521 A25 1.41048 -0.00001 0.00000 0.02468 0.02470 1.43518 A26 2.19173 -0.00058 0.00000 0.00034 -0.00017 2.19156 A27 2.07342 0.00036 0.00000 -0.00252 -0.00261 2.07081 A28 1.58707 -0.00046 0.00000 0.01390 0.01387 1.60094 A29 2.01418 0.00020 0.00000 0.00095 0.00146 2.01564 A30 1.58252 0.00086 0.00000 0.03121 0.03119 1.61371 A31 1.62667 -0.00019 0.00000 -0.03526 -0.03525 1.59141 A32 2.16300 -0.00101 0.00000 -0.00145 -0.00145 2.16154 A33 2.08095 0.00078 0.00000 0.00395 0.00395 2.08490 A34 2.03924 0.00023 0.00000 -0.00249 -0.00249 2.03675 A35 2.12158 0.00011 0.00000 0.00181 0.00180 2.12338 A36 2.09116 -0.00003 0.00000 0.00029 0.00029 2.09145 A37 2.07041 -0.00008 0.00000 -0.00207 -0.00207 2.06834 A38 2.09179 -0.00018 0.00000 0.00205 0.00206 2.09384 A39 2.11003 -0.00055 0.00000 -0.00781 -0.00781 2.10221 A40 2.08136 0.00073 0.00000 0.00576 0.00576 2.08712 A41 2.10011 -0.00054 0.00000 -0.00581 -0.00581 2.09430 A42 2.07976 0.00549 0.00000 0.02443 0.02442 2.10419 A43 2.10330 -0.00495 0.00000 -0.01860 -0.01861 2.08469 A44 2.08302 0.00074 0.00000 0.00451 0.00451 2.08753 A45 2.09059 -0.00054 0.00000 -0.00464 -0.00464 2.08595 A46 2.10957 -0.00020 0.00000 0.00013 0.00013 2.10970 A47 2.13057 -0.00036 0.00000 -0.00004 -0.00005 2.13053 A48 2.07265 0.00017 0.00000 -0.00057 -0.00057 2.07208 A49 2.07996 0.00019 0.00000 0.00061 0.00061 2.08058 A50 2.09322 -0.00618 0.00000 -0.02960 -0.02967 2.06355 A51 2.03574 0.01465 0.00000 0.07380 0.07373 2.10947 A52 2.15414 -0.00845 0.00000 -0.04392 -0.04398 2.11015 A53 2.12285 0.00013 0.00000 0.00099 0.00099 2.12384 A54 2.07942 0.00006 0.00000 0.00095 0.00094 2.08036 A55 2.08092 -0.00019 0.00000 -0.00193 -0.00194 2.07899 A56 2.09505 0.00007 0.00000 0.00042 0.00042 2.09547 A57 2.07674 -0.00006 0.00000 0.00006 0.00006 2.07680 A58 2.11139 -0.00001 0.00000 -0.00048 -0.00048 2.11091 A59 1.68948 -0.00051 0.00000 -0.04183 -0.04183 1.64764 A60 1.82370 0.00008 0.00000 -0.00093 -0.00093 1.82277 A61 3.19416 -0.00050 0.00000 -0.08001 -0.08000 3.11416 A62 3.10148 -0.00089 0.00000 -0.05394 -0.05392 3.04756 D1 -3.03356 -0.00057 0.00000 -0.05830 -0.05830 -3.09186 D2 -0.96170 -0.00038 0.00000 -0.05555 -0.05558 -1.01728 D3 1.17768 -0.00068 0.00000 -0.05944 -0.05942 1.11826 D4 -0.08271 0.00013 0.00000 0.02229 0.02229 -0.06042 D5 3.06349 0.00011 0.00000 0.01923 0.01923 3.08272 D6 -3.13199 -0.00006 0.00000 -0.00443 -0.00443 -3.13641 D7 0.01082 -0.00005 0.00000 -0.00352 -0.00352 0.00729 D8 0.00486 -0.00004 0.00000 -0.00128 -0.00128 0.00358 D9 -3.13552 -0.00003 0.00000 -0.00037 -0.00037 -3.13590 D10 3.13756 0.00004 0.00000 0.00410 0.00410 -3.14152 D11 -0.00738 0.00004 0.00000 0.00369 0.00369 -0.00368 D12 0.00033 0.00002 0.00000 0.00121 0.00121 0.00153 D13 3.13858 0.00002 0.00000 0.00080 0.00080 3.13938 D14 -0.00312 0.00005 0.00000 0.00169 0.00169 -0.00143 D15 -3.12804 0.00002 0.00000 -0.00124 -0.00124 -3.12928 D16 3.13728 0.00004 0.00000 0.00080 0.00080 3.13809 D17 0.01237 0.00000 0.00000 -0.00213 -0.00213 0.01024 D18 3.11726 0.00012 0.00000 0.00956 0.00955 3.12681 D19 -0.00371 -0.00005 0.00000 -0.00195 -0.00194 -0.00565 D20 -0.04130 0.00016 0.00000 0.01253 0.01252 -0.02878 D21 3.12092 -0.00001 0.00000 0.00102 0.00103 3.12195 D22 -0.42920 0.00018 0.00000 -0.01433 -0.01432 -0.44352 D23 3.07572 0.00011 0.00000 0.00869 0.00868 3.08440 D24 1.64189 -0.00001 0.00000 -0.02762 -0.02764 1.61425 D25 2.69143 0.00034 0.00000 -0.00268 -0.00266 2.68878 D26 -0.08683 0.00028 0.00000 0.02034 0.02034 -0.06649 D27 -1.52066 0.00015 0.00000 -0.01597 -0.01598 -1.53664 D28 0.00904 0.00003 0.00000 0.00187 0.00187 0.01090 D29 -3.13264 0.00002 0.00000 0.00128 0.00128 -3.13136 D30 -3.11285 -0.00013 0.00000 -0.00911 -0.00911 -3.12196 D31 0.02865 -0.00014 0.00000 -0.00969 -0.00969 0.01896 D32 -3.02654 -0.00019 0.00000 0.01606 0.01609 -3.01045 D33 0.21386 0.00007 0.00000 0.03166 0.03167 0.24552 D34 -1.42969 0.00052 0.00000 0.06441 0.06442 -1.36526 D35 -0.26379 -0.00007 0.00000 -0.00746 -0.00743 -0.27122 D36 2.97661 0.00020 0.00000 0.00814 0.00814 2.98475 D37 1.33307 0.00064 0.00000 0.04089 0.04090 1.37396 D38 1.31694 -0.00033 0.00000 0.00901 0.00900 1.32594 D39 -1.72585 -0.00006 0.00000 0.02461 0.02458 -1.70128 D40 2.91379 0.00038 0.00000 0.05736 0.05733 2.97112 D41 -2.67975 -0.00012 0.00000 0.10876 0.10902 -2.57073 D42 -0.42970 -0.00004 0.00000 0.10625 0.10628 -0.32342 D43 1.61877 -0.00020 0.00000 0.11128 0.11099 1.72976 D44 0.01170 0.00001 0.00000 0.00931 0.00932 0.02102 D45 -3.12879 0.00002 0.00000 0.00764 0.00765 -3.12114 D46 3.05745 -0.00023 0.00000 -0.00600 -0.00602 3.05143 D47 -0.08305 -0.00022 0.00000 -0.00766 -0.00769 -0.09073 D48 -1.58750 -0.00002 0.00000 -0.03014 -0.03012 -1.61762 D49 1.55519 -0.00001 0.00000 -0.03180 -0.03179 1.52340 D50 -0.92537 0.00028 0.00000 0.29778 0.29737 -0.62800 D51 1.26663 -0.00027 0.00000 0.30065 0.30167 1.56830 D52 -3.00199 -0.00002 0.00000 0.30356 0.30295 -2.69904 D53 3.13108 -0.00001 0.00000 0.00029 0.00029 3.13138 D54 -0.01998 0.00005 0.00000 0.00406 0.00407 -0.01591 D55 -0.01159 -0.00001 0.00000 0.00193 0.00192 -0.00966 D56 3.12054 0.00004 0.00000 0.00569 0.00570 3.12624 D57 -3.13235 -0.00000 0.00000 -0.00050 -0.00050 -3.13286 D58 0.00784 -0.00002 0.00000 -0.00121 -0.00120 0.00663 D59 0.01026 0.00001 0.00000 -0.00205 -0.00205 0.00821 D60 -3.13274 -0.00001 0.00000 -0.00276 -0.00275 -3.13549 D61 0.00522 0.00003 0.00000 -0.00009 -0.00009 0.00514 D62 3.14061 0.00002 0.00000 0.00074 0.00075 3.14136 D63 -3.12701 -0.00002 0.00000 -0.00383 -0.00383 -3.13083 D64 0.00838 -0.00003 0.00000 -0.00299 -0.00299 0.00539 D65 0.00303 -0.00005 0.00000 -0.00173 -0.00173 0.00130 D66 3.13873 -0.00001 0.00000 0.00143 0.00146 3.14019 D67 -3.13246 -0.00003 0.00000 -0.00250 -0.00251 -3.13497 D68 0.00324 0.00000 0.00000 0.00065 0.00068 0.00392 D69 -0.00436 0.00004 0.00000 0.00161 0.00161 -0.00275 D70 3.13588 0.00003 0.00000 0.00234 0.00232 3.13820 D71 -3.13998 -0.00003 0.00000 -0.00173 -0.00169 3.14151 D72 0.00026 -0.00004 0.00000 -0.00101 -0.00098 -0.00072 D73 -3.13531 -0.00092 0.00000 -0.01340 -0.01340 3.13448 D74 -0.00813 0.00085 0.00000 0.00752 0.00752 -0.00061 D75 0.00038 -0.00088 0.00000 -0.01019 -0.01018 -0.00980 D76 3.12756 0.00090 0.00000 0.01073 0.01073 3.13830 D77 -0.00254 -0.00002 0.00000 0.00032 0.00033 -0.00221 D78 3.14046 -0.00000 0.00000 0.00103 0.00103 3.14149 D79 3.14042 -0.00001 0.00000 -0.00040 -0.00039 3.14003 D80 0.00024 0.00001 0.00000 0.00030 0.00031 0.00055 D81 -0.00746 -0.00002 0.00000 -0.00155 -0.00155 -0.00901 D82 3.13754 -0.00001 0.00000 -0.00114 -0.00114 3.13640 D83 3.13422 -0.00001 0.00000 -0.00096 -0.00096 3.13325 D84 -0.00397 -0.00000 0.00000 -0.00055 -0.00055 -0.00452 Item Value Threshold Converged? Maximum Force 0.014652 0.000450 NO RMS Force 0.001712 0.000300 NO Maximum Displacement 0.831183 0.001800 NO RMS Displacement 0.089417 0.001200 NO Predicted change in Energy=-3.261944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.071938 -0.934269 -0.357371 2 8 0 -6.336724 -0.037011 0.496554 3 6 0 -4.988061 0.070352 0.321414 4 6 0 -4.245414 -0.684644 -0.590429 5 6 0 -2.871123 -0.498096 -0.682688 6 6 0 -2.197494 0.432846 0.115230 7 6 0 -0.747881 0.645775 0.060032 8 6 0 0.149345 -0.317115 -0.357064 9 6 0 1.572429 -0.213153 -0.286440 10 6 0 2.258516 0.907779 0.255452 11 6 0 3.630734 0.955397 0.311820 12 6 0 4.390334 -0.118172 -0.178901 13 6 0 3.748548 -1.238251 -0.727932 14 6 0 2.376297 -1.277289 -0.778299 15 1 0 1.887193 -2.145730 -1.203894 16 1 0 4.340887 -2.058903 -1.106279 17 7 0 5.809227 -0.081492 -0.128471 18 8 0 6.439423 -1.060138 -0.568618 19 8 0 6.405399 0.899600 0.349322 20 1 0 4.132066 1.817465 0.727681 21 1 0 1.696862 1.752273 0.631028 22 1 0 -0.229744 -1.191774 -0.875172 23 1 0 -0.393412 1.439517 0.700769 24 6 0 -2.967577 1.184660 1.016882 25 6 0 -4.335431 1.008563 1.127106 26 1 0 -4.917298 1.591938 1.830340 27 1 0 -2.478369 1.921828 1.643554 28 1 0 -2.322875 -1.088580 -1.406063 29 1 0 -4.723874 -1.413193 -1.229518 30 1 0 -8.116050 -0.819303 -0.076964 31 1 0 -6.940936 -0.666498 -1.407981 32 1 0 -6.760718 -1.969017 -0.196515 33 8 0 -0.804184 2.295411 -1.443585 34 1 0 0.039977 2.054321 -1.849985 35 1 0 0.028899 -1.408778 1.673662 36 8 0 -0.040732 -1.948216 2.483771 37 1 0 -0.136572 -1.301024 3.197169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440416 0.000000 3 C 2.410924 1.364219 0.000000 4 C 2.847081 2.444287 1.397499 0.000000 5 C 4.235910 3.689662 2.410971 1.389960 0.000000 6 C 5.084541 4.183228 2.821556 2.437358 1.398965 7 C 6.531804 5.647293 4.287023 3.798138 2.523535 8 C 7.247607 6.547994 5.196480 4.416270 3.043355 9 C 8.674683 7.949768 6.594687 5.844827 4.470274 10 C 9.530271 8.650371 7.295102 6.749254 5.400906 11 C 10.888795 10.018445 8.664123 8.095523 6.736158 12 C 11.492674 10.748610 9.393623 8.664086 7.288820 13 C 10.831096 10.230106 8.896174 8.014288 6.661075 14 C 9.463826 8.892710 7.566986 6.650833 5.305817 15 H 9.080213 8.658582 7.382866 6.334033 5.062403 16 H 11.492530 10.984922 9.674777 8.710870 7.391119 17 N 12.911392 12.162104 10.807724 10.083303 8.707996 18 O 13.513599 12.861233 11.517706 10.691455 9.328192 19 O 13.619879 12.777348 11.423632 10.808921 9.437820 20 H 11.587885 10.634288 9.294847 8.841953 7.509701 21 H 9.224224 8.231533 6.900212 6.537673 5.258944 22 H 6.866589 6.364771 5.066198 4.057568 2.737721 23 H 7.166396 6.127381 4.809295 4.584448 3.436182 24 C 4.819151 3.621378 2.409920 2.776799 2.393639 25 C 3.669706 2.344354 1.398323 2.413500 2.773008 26 H 3.976214 2.539140 2.144082 3.390336 3.856214 27 H 5.767311 4.476558 3.387414 3.860936 3.379599 28 H 4.865919 4.564727 3.380905 2.127105 1.082829 29 H 2.550179 2.733950 2.162427 1.080806 2.137548 30 H 1.087205 2.026549 3.276355 3.906866 5.289550 31 H 1.092083 2.094893 2.710623 2.816835 4.137365 32 H 1.092445 2.095892 2.751289 2.851586 4.186756 33 O 7.134103 6.309780 5.056771 4.631486 3.557370 34 H 7.857410 7.109306 5.825141 5.239559 4.043750 35 H 7.400820 6.617287 5.402433 4.890831 3.846017 36 O 7.651015 6.873227 5.764240 5.359726 4.487807 37 H 7.801831 6.879893 5.804100 5.622135 4.814119 6 7 8 9 10 6 C 0.000000 7 C 1.466207 0.000000 8 C 2.508617 1.380630 0.000000 9 C 3.845903 2.498327 1.428623 0.000000 10 C 4.483441 3.024112 2.514785 1.421566 0.000000 11 C 5.854908 4.396764 3.766532 2.441320 1.374201 12 C 6.617372 5.200188 4.249389 2.821556 2.405387 13 C 6.233691 4.938453 3.733671 2.445657 2.791538 14 C 4.964124 3.763172 2.461440 1.421448 2.420131 15 H 5.007376 4.041488 2.661028 2.162326 3.404628 16 H 7.102910 5.879721 4.600454 3.426849 3.871922 17 N 8.026925 6.600009 5.669395 4.241786 3.705888 18 O 8.791643 7.413682 6.337343 4.948196 4.693801 19 O 8.618725 7.163625 6.412299 5.000001 4.147953 20 H 6.508118 5.062854 4.647060 3.421052 2.135584 21 H 4.144025 2.743564 2.766496 2.172586 1.081519 22 H 2.737211 2.125949 1.084976 2.133573 3.446429 23 H 2.147313 1.079916 2.121168 2.751442 2.741127 24 C 1.404004 2.476492 3.722669 4.925869 5.288524 25 C 2.434362 3.760423 4.906465 6.196249 6.652073 26 H 3.417957 4.627446 5.839528 7.060854 7.378391 27 H 2.152146 2.670289 3.990015 4.969103 5.039166 28 H 2.155178 2.763698 2.794178 4.146483 5.266424 29 H 3.405701 4.659486 5.070584 6.478651 7.506385 30 H 6.052613 7.513663 8.285373 9.709682 10.522591 31 H 5.101860 6.498543 7.176251 8.598881 9.480257 32 H 5.166154 6.561796 7.106584 8.516600 9.477701 33 O 2.800065 2.232786 2.985806 3.644196 3.767278 34 H 3.390800 2.500577 2.804368 3.151906 3.266395 35 H 3.282852 2.725505 2.308698 2.766588 3.514107 36 O 3.991373 3.619856 3.281304 3.645106 4.290530 37 H 4.092927 3.742373 3.698972 4.029849 4.389642 11 12 13 14 15 11 C 0.000000 12 C 1.403691 0.000000 13 C 2.430443 1.402819 0.000000 14 C 2.783318 2.399828 1.373730 0.000000 15 H 3.867081 3.380432 2.124783 1.083764 0.000000 16 H 3.406071 2.151491 1.080500 2.139651 2.457170 17 N 2.452514 1.420263 2.438000 3.692860 4.560698 18 O 3.567391 2.288656 2.701465 4.074324 4.722805 19 O 2.775479 2.318483 3.576275 4.716358 5.665748 20 H 1.080479 2.152971 3.406361 3.863703 4.947459 21 H 2.115837 3.377771 3.872909 3.409704 4.312493 22 H 4.574122 4.794011 3.981288 2.609243 2.345105 23 H 4.071782 5.107293 5.134926 4.152104 4.656490 24 C 6.639833 7.567439 7.349913 6.151493 6.292229 25 C 8.007953 8.894614 8.593024 7.341865 7.355554 26 H 8.705168 9.674375 9.468454 8.260387 8.335337 27 H 6.326819 7.393377 7.374588 6.298214 6.611439 28 H 6.524908 6.893098 6.111010 4.744673 4.345471 29 H 8.819604 9.265509 8.489059 7.115792 6.651577 30 H 11.886448 12.526437 11.889826 10.525729 10.153534 31 H 10.832750 11.410915 10.726344 9.358440 8.953527 32 H 10.807076 11.303624 10.548038 9.181613 8.708181 33 O 4.954350 5.865819 5.807435 4.829312 5.198529 34 H 4.332963 5.141775 5.084637 4.207912 4.633581 35 H 4.518535 4.911189 4.430861 3.397011 3.503810 36 O 5.160233 5.483906 5.017742 4.115006 4.165906 37 H 5.254453 5.769738 5.523090 4.703129 4.917165 16 17 18 19 20 16 H 0.000000 17 N 2.649959 0.000000 18 O 2.385469 1.244437 0.000000 19 O 3.890208 1.243483 2.164335 0.000000 20 H 4.293395 2.674305 3.909589 2.480660 0.000000 21 H 4.953198 4.566298 5.642755 4.793404 2.437993 22 H 4.657896 6.185424 6.677507 7.063877 5.536249 23 H 6.157756 6.440019 7.385611 6.829265 4.541313 24 C 8.272978 8.941324 9.800234 9.401041 7.133653 25 C 9.469734 10.280019 11.101913 10.769505 8.515419 26 H 10.376241 11.031575 11.906453 11.440114 9.119085 27 H 8.361223 8.708479 9.659857 9.035558 6.674396 28 H 6.740707 8.293224 8.802272 9.122335 7.393526 29 H 9.088566 10.673891 11.188415 11.476169 9.627847 30 H 12.560708 13.944904 14.565765 14.629040 12.554535 31 H 11.371427 12.827550 13.412438 13.552322 11.547402 32 H 11.139183 12.711055 13.236625 13.486050 11.569111 33 O 6.748747 7.149574 8.030886 7.559159 5.413815 34 H 5.997461 6.388236 7.231505 6.832930 4.842072 35 H 5.171459 6.198514 6.800308 6.909576 5.304669 36 O 5.665624 6.673117 7.217906 7.363323 5.888671 37 H 6.256332 6.920959 7.581747 7.466617 5.834777 21 22 23 24 25 21 H 0.000000 22 H 3.827253 0.000000 23 H 2.114693 3.071493 0.000000 24 C 4.714664 4.089381 2.605994 0.000000 25 C 6.098177 5.070233 3.988357 1.383540 0.000000 26 H 6.723925 6.086214 4.665266 2.151511 1.083251 27 H 4.299594 4.592909 2.338485 1.084186 2.132944 28 H 5.327145 2.161872 3.814819 3.384365 3.855559 29 H 7.396462 4.513512 5.533250 3.857425 3.401392 30 H 10.168948 7.935344 8.083704 5.631975 4.368519 31 H 9.198890 6.752769 7.193900 5.009424 4.002643 32 H 9.277041 6.611982 7.277761 5.079954 4.062016 33 O 3.294579 3.579600 2.345110 3.459470 4.553475 34 H 2.998654 3.400021 2.659352 4.245069 5.394522 35 H 3.723095 2.571098 3.039351 4.016983 5.018927 36 O 4.488374 3.448249 3.844504 4.531346 5.387719 37 H 4.389668 4.074871 3.715985 4.352800 5.220130 26 27 28 29 30 26 H 0.000000 27 H 2.468217 0.000000 28 H 4.938675 4.287995 0.000000 29 H 4.293128 4.941578 2.429267 0.000000 30 H 4.436655 6.500572 5.949780 3.631521 0.000000 31 H 4.436481 5.993814 4.637310 2.346224 1.782091 32 H 4.492966 6.071495 4.683228 2.350483 1.781308 33 O 5.303881 3.531697 3.709343 5.400327 8.064271 34 H 6.191378 4.308646 3.957014 5.924770 8.827349 35 H 5.787375 4.168961 3.888197 5.569319 8.351788 36 O 6.061399 4.650298 4.591074 6.000548 8.546494 37 H 5.752633 4.276039 5.100470 6.375851 8.638522 31 32 33 34 35 31 H 0.000000 32 H 1.787928 0.000000 33 O 6.814242 7.431072 0.000000 34 H 7.505422 8.072835 0.967416 0.000000 35 H 7.656768 7.064724 4.912461 4.940573 0.000000 36 O 8.025045 7.234817 5.832268 5.899851 0.975765 37 H 8.240716 7.472791 5.909031 6.063272 1.536250 36 37 36 O 0.000000 37 H 0.967977 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.008021 -0.821614 -0.772700 2 8 0 -6.302916 -0.110540 0.262673 3 6 0 -4.950597 0.030480 0.151147 4 6 0 -4.177754 -0.528462 -0.870274 5 6 0 -2.802659 -0.326210 -0.884188 6 6 0 -2.157761 0.428918 0.101201 7 6 0 -0.708586 0.649755 0.130987 8 6 0 0.206240 -0.210776 -0.442355 9 6 0 1.626074 -0.121677 -0.311610 10 6 0 2.289374 0.870371 0.460870 11 6 0 3.659131 0.907021 0.565034 12 6 0 4.439174 -0.047538 -0.106307 13 6 0 3.820352 -1.037301 -0.884336 14 6 0 2.450338 -1.066728 -0.980925 15 1 0 1.979032 -1.834141 -1.583828 16 1 0 4.428404 -1.766330 -1.400350 17 7 0 5.855824 -0.020397 -0.008780 18 8 0 6.504480 -0.892029 -0.615513 19 8 0 6.431954 0.847194 0.670640 20 1 0 4.142974 1.670124 1.157492 21 1 0 1.711917 1.623345 0.979769 22 1 0 -0.152461 -0.965879 -1.133966 23 1 0 -0.377412 1.301249 0.926033 24 6 0 -2.957720 0.986737 1.111216 25 6 0 -4.326953 0.791176 1.144987 26 1 0 -4.932111 1.223322 1.932685 27 1 0 -2.491099 1.585670 1.885168 28 1 0 -2.230496 -0.761363 -1.693996 29 1 0 -4.633340 -1.116481 -1.654377 30 1 0 -8.060317 -0.765291 -0.505275 31 1 0 -6.849334 -0.351064 -1.745349 32 1 0 -6.694710 -1.867471 -0.810851 33 8 0 -0.733407 2.564344 -1.017520 34 1 0 0.123378 2.409168 -1.439105 35 1 0 0.035960 -1.682920 1.327922 36 8 0 -0.052865 -2.372102 2.012944 37 1 0 -0.172898 -1.879015 2.837223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8970631 0.0961007 0.0939104 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.2992339833 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.14D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.18D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999034 -0.043866 0.001488 0.002082 Ang= -5.04 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= 27288768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 966. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1729 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 966. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2969 377. Error on total polarization charges = 0.02481 SCF Done: E(RB3LYP) = -1012.42196697 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 0.003702316 0.002982969 0.003287187 2 8 -0.002311765 -0.002703751 -0.003518764 3 6 -0.001581704 -0.000823014 -0.000034396 4 6 0.000062715 0.000146072 0.000021903 5 6 0.000181422 -0.000309384 0.000114224 6 6 0.000376665 0.000388185 -0.000224920 7 6 -0.001436720 -0.000127461 0.000965344 8 6 0.000432727 0.000267402 -0.001726145 9 6 -0.000039715 -0.000223122 0.000272897 10 6 0.000409033 0.000543148 0.000262568 11 6 0.000699474 0.000092177 0.000011548 12 6 -0.001479203 0.002382404 0.000913889 13 6 -0.001195946 -0.000753887 -0.000414412 14 6 0.000602426 -0.000146417 -0.000017834 15 1 0.000008977 -0.000014954 -0.000011199 16 1 -0.000294875 0.000206931 0.000062495 17 7 0.005690785 -0.003934168 -0.000733031 18 8 0.001161617 -0.002854969 -0.001698043 19 8 -0.005629000 0.004350606 0.001597435 20 1 0.000584288 0.000153555 0.000067595 21 1 -0.000038268 0.000043241 -0.000050540 22 1 0.000028086 -0.000290185 0.000380543 23 1 -0.000139929 -0.000138284 -0.000298345 24 6 0.000102651 0.000228983 -0.000142439 25 6 -0.000155437 0.000015198 0.000092409 26 1 0.000014212 0.000006975 -0.000005448 27 1 0.000036355 0.000028893 0.000104037 28 1 0.000001153 -0.000015843 -0.000094125 29 1 0.000002861 0.000019782 -0.000054438 30 1 0.000367032 0.000242140 0.000262204 31 1 -0.000085795 0.000066174 0.000101149 32 1 0.000034847 0.000201210 -0.000049466 33 8 0.002123742 -0.000869735 -0.000591822 34 1 -0.001854915 0.000899586 0.000967766 35 1 -0.000896084 -0.001598947 0.002693454 36 8 0.000220653 0.003751825 -0.000016926 37 1 0.000295320 -0.002213336 -0.002496355 ------------------------------------------------------------------- Cartesian Forces: Max 0.005690785 RMS 0.001479118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010687224 RMS 0.001280256 Search for a saddle point. Step number 51 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06611 -0.00251 0.00058 0.00278 0.00329 Eigenvalues --- 0.00503 0.00557 0.00831 0.00996 0.01215 Eigenvalues --- 0.01422 0.01527 0.01608 0.01673 0.01722 Eigenvalues --- 0.01731 0.01870 0.02048 0.02102 0.02115 Eigenvalues --- 0.02198 0.02256 0.02371 0.02486 0.02599 Eigenvalues --- 0.02668 0.02706 0.02713 0.02839 0.03234 Eigenvalues --- 0.03848 0.04625 0.05789 0.06166 0.06260 Eigenvalues --- 0.07332 0.07434 0.07891 0.08411 0.08495 Eigenvalues --- 0.10404 0.10672 0.10877 0.11134 0.11171 Eigenvalues --- 0.11425 0.11756 0.11861 0.12192 0.12631 Eigenvalues --- 0.13196 0.13921 0.14746 0.15523 0.15581 Eigenvalues --- 0.16335 0.16752 0.17077 0.17322 0.17987 Eigenvalues --- 0.18854 0.19146 0.19273 0.19834 0.21437 Eigenvalues --- 0.23179 0.24040 0.25284 0.27125 0.27792 Eigenvalues --- 0.28458 0.28970 0.29387 0.32104 0.32809 Eigenvalues --- 0.33038 0.33205 0.33483 0.33835 0.33857 Eigenvalues --- 0.34650 0.34758 0.34916 0.34959 0.35094 Eigenvalues --- 0.35519 0.35751 0.36032 0.36691 0.38125 Eigenvalues --- 0.38751 0.39176 0.40442 0.41330 0.41739 Eigenvalues --- 0.42946 0.43193 0.43465 0.43650 0.44802 Eigenvalues --- 0.45970 0.47012 0.48102 0.48756 0.53875 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84410 0.20187 0.18162 -0.14582 -0.13897 D24 R14 D36 R19 D25 1 -0.12311 0.12066 -0.11691 -0.10566 -0.10364 RFO step: Lambda0=1.309701107D-05 Lambda=-3.06296620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10195723 RMS(Int)= 0.02589924 Iteration 2 RMS(Cart)= 0.02681800 RMS(Int)= 0.00252841 Iteration 3 RMS(Cart)= 0.00245333 RMS(Int)= 0.00005334 Iteration 4 RMS(Cart)= 0.00001200 RMS(Int)= 0.00005290 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72199 -0.00636 0.00000 -0.05058 -0.05058 2.67141 R2 2.05452 -0.00026 0.00000 -0.00009 -0.00009 2.05443 R3 2.06374 -0.00010 0.00000 0.00161 0.00161 2.06534 R4 2.06442 -0.00018 0.00000 0.00080 0.00080 2.06523 R5 2.57800 -0.00173 0.00000 -0.00762 -0.00762 2.57038 R6 2.64089 0.00008 0.00000 0.00006 0.00006 2.64095 R7 2.64245 -0.00003 0.00000 0.00042 0.00042 2.64287 R8 2.62664 -0.00003 0.00000 0.00036 0.00036 2.62700 R9 2.04243 0.00002 0.00000 -0.00001 -0.00001 2.04241 R10 2.64366 -0.00003 0.00000 -0.00047 -0.00047 2.64319 R11 2.04625 0.00007 0.00000 -0.00042 -0.00042 2.04583 R12 2.77073 -0.00080 0.00000 0.00138 0.00138 2.77211 R13 2.65318 0.00005 0.00000 0.00085 0.00085 2.65404 R14 2.60901 0.00077 0.00000 0.00925 0.00925 2.61826 R15 2.04075 -0.00033 0.00000 -0.00083 -0.00083 2.03992 R16 4.21935 -0.00024 0.00000 -0.08247 -0.08247 4.13688 R17 2.69971 0.00048 0.00000 -0.01215 -0.01215 2.68755 R18 2.05031 0.00004 0.00000 -0.00125 -0.00125 2.04906 R19 4.36281 0.00021 0.00000 0.13957 0.13957 4.50237 R20 2.68637 0.00051 0.00000 0.00581 0.00581 2.69218 R21 2.68615 0.00063 0.00000 0.00493 0.00493 2.69107 R22 2.59686 -0.00029 0.00000 -0.00261 -0.00261 2.59425 R23 2.04377 0.00004 0.00000 0.00118 0.00118 2.04495 R24 2.65259 -0.00056 0.00000 0.00111 0.00111 2.65370 R25 2.04181 0.00042 0.00000 0.00024 0.00024 2.04205 R26 2.65094 0.00090 0.00000 0.00395 0.00394 2.65489 R27 2.68391 0.00113 0.00000 0.00926 0.00926 2.69316 R28 2.59597 -0.00020 0.00000 -0.00244 -0.00244 2.59353 R29 2.04185 -0.00034 0.00000 -0.00029 -0.00029 2.04156 R30 2.04802 0.00001 0.00000 0.00008 0.00008 2.04810 R31 2.35164 0.00343 0.00000 0.00511 0.00511 2.35676 R32 2.34984 0.00135 0.00000 0.01113 0.01113 2.36098 R33 2.61451 -0.00002 0.00000 -0.00044 -0.00044 2.61407 R34 2.04881 0.00010 0.00000 -0.00003 -0.00003 2.04879 R35 2.04705 -0.00001 0.00000 -0.00003 -0.00003 2.04702 R36 1.82815 -0.00225 0.00000 -0.00855 -0.00855 1.81960 R37 1.84393 -0.00298 0.00000 -0.01728 -0.01728 1.82665 R38 1.82921 -0.00334 0.00000 -0.01054 -0.01054 1.81867 A1 1.84566 -0.00070 0.00000 0.00020 0.00019 1.84585 A2 1.93516 0.00010 0.00000 0.00837 0.00834 1.94351 A3 1.93619 0.00005 0.00000 0.00763 0.00761 1.94380 A4 1.91494 0.00019 0.00000 -0.00629 -0.00629 1.90865 A5 1.91322 0.00023 0.00000 -0.00437 -0.00437 1.90885 A6 1.91742 0.00011 0.00000 -0.00558 -0.00562 1.91180 A7 2.06862 -0.00144 0.00000 -0.00420 -0.00420 2.06442 A8 2.17317 0.00008 0.00000 0.00093 0.00092 2.17410 A9 2.02666 -0.00018 0.00000 -0.00026 -0.00027 2.02639 A10 2.08336 0.00010 0.00000 -0.00066 -0.00066 2.08269 A11 2.09004 0.00006 0.00000 0.00071 0.00071 2.09075 A12 2.11150 -0.00001 0.00000 0.00043 0.00043 2.11193 A13 2.08165 -0.00005 0.00000 -0.00114 -0.00114 2.08051 A14 2.12650 -0.00022 0.00000 -0.00012 -0.00013 2.12638 A15 2.06208 0.00008 0.00000 -0.00200 -0.00200 2.06007 A16 2.09452 0.00015 0.00000 0.00219 0.00218 2.09671 A17 2.15464 0.00012 0.00000 0.00278 0.00277 2.15741 A18 2.04712 0.00023 0.00000 -0.00052 -0.00053 2.04659 A19 2.08139 -0.00034 0.00000 -0.00230 -0.00230 2.07909 A20 2.15628 0.00026 0.00000 0.00668 0.00654 2.16282 A21 1.99207 -0.00024 0.00000 -0.00985 -0.00998 1.98210 A22 1.67872 0.00014 0.00000 0.02290 0.02289 1.70161 A23 2.06980 0.00001 0.00000 -0.00685 -0.00695 2.06285 A24 1.90521 -0.00005 0.00000 -0.00484 -0.00500 1.90022 A25 1.43518 -0.00025 0.00000 0.00499 0.00510 1.44027 A26 2.19156 -0.00012 0.00000 -0.00319 -0.00333 2.18824 A27 2.07081 0.00015 0.00000 0.00418 0.00385 2.07466 A28 1.60094 -0.00049 0.00000 -0.00567 -0.00563 1.59531 A29 2.01564 -0.00001 0.00000 0.00192 0.00198 2.01762 A30 1.61371 0.00036 0.00000 0.01228 0.01228 1.62598 A31 1.59141 -0.00010 0.00000 -0.03522 -0.03518 1.55623 A32 2.16154 -0.00018 0.00000 -0.00305 -0.00306 2.15848 A33 2.08490 0.00014 0.00000 0.00440 0.00439 2.08929 A34 2.03675 0.00003 0.00000 -0.00135 -0.00136 2.03539 A35 2.12338 -0.00021 0.00000 -0.00065 -0.00065 2.12273 A36 2.09145 0.00008 0.00000 -0.00272 -0.00273 2.08872 A37 2.06834 0.00013 0.00000 0.00335 0.00335 2.07169 A38 2.09384 0.00019 0.00000 0.00133 0.00133 2.09518 A39 2.10221 0.00035 0.00000 0.00625 0.00625 2.10846 A40 2.08712 -0.00054 0.00000 -0.00760 -0.00760 2.07952 A41 2.09430 0.00039 0.00000 0.00046 0.00046 2.09476 A42 2.10419 -0.00432 0.00000 -0.02106 -0.02106 2.08312 A43 2.08469 0.00394 0.00000 0.02060 0.02059 2.10529 A44 2.08753 -0.00050 0.00000 -0.00094 -0.00094 2.08659 A45 2.08595 0.00038 0.00000 0.00187 0.00187 2.08782 A46 2.10970 0.00012 0.00000 -0.00093 -0.00093 2.10877 A47 2.13053 0.00010 0.00000 0.00114 0.00114 2.13167 A48 2.07208 -0.00003 0.00000 -0.00125 -0.00125 2.07083 A49 2.08058 -0.00007 0.00000 0.00011 0.00011 2.08069 A50 2.06355 0.00455 0.00000 0.02959 0.02958 2.09313 A51 2.10947 -0.01069 0.00000 -0.06119 -0.06120 2.04827 A52 2.11015 0.00614 0.00000 0.03164 0.03163 2.14178 A53 2.12384 -0.00006 0.00000 0.00059 0.00059 2.12443 A54 2.08036 0.00005 0.00000 0.00056 0.00056 2.08091 A55 2.07899 0.00001 0.00000 -0.00116 -0.00117 2.07782 A56 2.09547 -0.00010 0.00000 -0.00003 -0.00003 2.09544 A57 2.07680 0.00007 0.00000 -0.00005 -0.00006 2.07675 A58 2.11091 0.00004 0.00000 0.00010 0.00009 2.11100 A59 1.64764 0.00043 0.00000 0.00346 0.00346 1.65111 A60 1.82277 -0.00008 0.00000 0.00937 0.00937 1.83214 A61 3.11416 0.00055 0.00000 -0.04485 -0.04485 3.06931 A62 3.04756 -0.00015 0.00000 -0.05215 -0.05215 2.99541 D1 -3.09186 -0.00014 0.00000 -0.10201 -0.10200 3.08933 D2 -1.01728 -0.00028 0.00000 -0.10495 -0.10497 -1.12225 D3 1.11826 -0.00003 0.00000 -0.10096 -0.10094 1.01732 D4 -0.06042 0.00034 0.00000 0.12088 0.12088 0.06046 D5 3.08272 0.00039 0.00000 0.11436 0.11435 -3.08611 D6 -3.13641 0.00009 0.00000 -0.00231 -0.00231 -3.13872 D7 0.00729 0.00007 0.00000 -0.00183 -0.00183 0.00547 D8 0.00358 0.00005 0.00000 0.00441 0.00442 0.00800 D9 -3.13590 0.00003 0.00000 0.00490 0.00490 -3.13100 D10 -3.14152 -0.00012 0.00000 0.00111 0.00110 -3.14042 D11 -0.00368 -0.00004 0.00000 0.00585 0.00584 0.00216 D12 0.00153 -0.00008 0.00000 -0.00507 -0.00506 -0.00353 D13 3.13938 0.00000 0.00000 -0.00032 -0.00033 3.13905 D14 -0.00143 0.00003 0.00000 0.00052 0.00052 -0.00090 D15 -3.12928 -0.00003 0.00000 -0.00516 -0.00516 -3.13443 D16 3.13809 0.00005 0.00000 0.00005 0.00005 3.13814 D17 0.01024 -0.00001 0.00000 -0.00564 -0.00563 0.00461 D18 3.12681 -0.00018 0.00000 -0.01053 -0.01054 3.11627 D19 -0.00565 -0.00007 0.00000 -0.00466 -0.00466 -0.01032 D20 -0.02878 -0.00012 0.00000 -0.00478 -0.00478 -0.03355 D21 3.12195 -0.00001 0.00000 0.00109 0.00110 3.12305 D22 -0.44352 0.00022 0.00000 0.04368 0.04364 -0.39988 D23 3.08440 0.00016 0.00000 0.07402 0.07394 -3.12484 D24 1.61425 0.00039 0.00000 0.05911 0.05924 1.67349 D25 2.68878 0.00011 0.00000 0.03772 0.03767 2.72645 D26 -0.06649 0.00005 0.00000 0.06805 0.06797 0.00149 D27 -1.53664 0.00028 0.00000 0.05314 0.05326 -1.48337 D28 0.01090 0.00004 0.00000 0.00400 0.00401 0.01491 D29 -3.13136 -0.00003 0.00000 -0.00214 -0.00214 -3.13350 D30 -3.12196 0.00014 0.00000 0.00959 0.00958 -3.11238 D31 0.01896 0.00007 0.00000 0.00344 0.00344 0.02239 D32 -3.01045 0.00015 0.00000 0.03142 0.03142 -2.97903 D33 0.24552 -0.00014 0.00000 -0.00086 -0.00089 0.24463 D34 -1.36526 0.00023 0.00000 0.04221 0.04221 -1.32305 D35 -0.27122 0.00016 0.00000 -0.00061 -0.00061 -0.27183 D36 2.98475 -0.00013 0.00000 -0.03289 -0.03293 2.95182 D37 1.37396 0.00024 0.00000 0.01018 0.01018 1.38415 D38 1.32594 -0.00016 0.00000 0.00019 0.00022 1.32616 D39 -1.70128 -0.00045 0.00000 -0.03209 -0.03209 -1.73337 D40 2.97112 -0.00008 0.00000 0.01098 0.01101 2.98214 D41 -2.57073 -0.00037 0.00000 -0.04288 -0.04283 -2.61356 D42 -0.32342 -0.00002 0.00000 -0.02510 -0.02508 -0.34850 D43 1.72976 -0.00009 0.00000 -0.03089 -0.03095 1.69881 D44 0.02102 -0.00030 0.00000 -0.02067 -0.02067 0.00035 D45 -3.12114 -0.00023 0.00000 -0.01271 -0.01271 -3.13385 D46 3.05143 -0.00001 0.00000 0.01086 0.01084 3.06226 D47 -0.09073 0.00006 0.00000 0.01881 0.01880 -0.07194 D48 -1.61762 0.00005 0.00000 -0.02222 -0.02221 -1.63983 D49 1.52340 0.00012 0.00000 -0.01427 -0.01425 1.50915 D50 -0.62800 0.00012 0.00000 0.39735 0.39755 -0.23046 D51 1.56830 -0.00003 0.00000 0.39644 0.39664 1.96494 D52 -2.69904 -0.00003 0.00000 0.39590 0.39551 -2.30352 D53 3.13138 0.00007 0.00000 0.00685 0.00683 3.13820 D54 -0.01591 0.00001 0.00000 0.00247 0.00246 -0.01345 D55 -0.00966 0.00000 0.00000 -0.00091 -0.00091 -0.01057 D56 3.12624 -0.00006 0.00000 -0.00529 -0.00528 3.12096 D57 -3.13286 -0.00007 0.00000 -0.00642 -0.00643 -3.13929 D58 0.00663 -0.00004 0.00000 -0.00574 -0.00575 0.00088 D59 0.00821 -0.00001 0.00000 0.00098 0.00098 0.00919 D60 -3.13549 0.00002 0.00000 0.00165 0.00166 -3.13383 D61 0.00514 -0.00000 0.00000 0.00000 0.00000 0.00514 D62 3.14136 -0.00004 0.00000 -0.00286 -0.00286 3.13850 D63 -3.13083 0.00006 0.00000 0.00435 0.00435 -3.12648 D64 0.00539 0.00002 0.00000 0.00148 0.00149 0.00688 D65 0.00130 0.00001 0.00000 0.00090 0.00090 0.00220 D66 3.14019 -0.00003 0.00000 -0.00236 -0.00232 3.13787 D67 -3.13497 0.00004 0.00000 0.00370 0.00368 -3.13129 D68 0.00392 0.00000 0.00000 0.00044 0.00046 0.00438 D69 -0.00275 -0.00001 0.00000 -0.00084 -0.00084 -0.00359 D70 3.13820 -0.00003 0.00000 -0.00231 -0.00233 3.13587 D71 3.14151 0.00004 0.00000 0.00245 0.00249 -3.13919 D72 -0.00072 0.00002 0.00000 0.00097 0.00100 0.00028 D73 3.13448 0.00038 0.00000 0.00840 0.00840 -3.14031 D74 -0.00061 -0.00027 0.00000 0.00196 0.00196 0.00135 D75 -0.00980 0.00034 0.00000 0.00513 0.00513 -0.00467 D76 3.13830 -0.00032 0.00000 -0.00132 -0.00131 3.13698 D77 -0.00221 0.00001 0.00000 -0.00013 -0.00013 -0.00234 D78 3.14149 -0.00002 0.00000 -0.00081 -0.00081 3.14068 D79 3.14003 0.00003 0.00000 0.00137 0.00138 3.14141 D80 0.00055 0.00000 0.00000 0.00069 0.00069 0.00125 D81 -0.00901 0.00004 0.00000 0.00080 0.00079 -0.00822 D82 3.13640 -0.00005 0.00000 -0.00404 -0.00404 3.13236 D83 3.13325 0.00011 0.00000 0.00694 0.00693 3.14018 D84 -0.00452 0.00002 0.00000 0.00210 0.00210 -0.00242 Item Value Threshold Converged? Maximum Force 0.010687 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.942963 0.001800 NO RMS Displacement 0.118354 0.001200 NO Predicted change in Energy=-2.150134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.020329 -0.983812 -0.209955 2 8 0 -6.317288 0.024116 0.488768 3 6 0 -4.973315 0.119712 0.302491 4 6 0 -4.238341 -0.667244 -0.588358 5 6 0 -2.864146 -0.487483 -0.696917 6 6 0 -2.182648 0.467675 0.064425 7 6 0 -0.730903 0.669336 0.003747 8 6 0 0.166702 -0.296311 -0.422295 9 6 0 1.582379 -0.207027 -0.319749 10 6 0 2.264587 0.908675 0.245413 11 6 0 3.634396 0.948970 0.326874 12 6 0 4.399476 -0.123704 -0.158939 13 6 0 3.763702 -1.238134 -0.731301 14 6 0 2.393761 -1.270945 -0.807265 15 1 0 1.909041 -2.132976 -1.250648 16 1 0 4.358780 -2.057435 -1.107835 17 7 0 5.820691 -0.064414 -0.071081 18 8 0 6.510636 -1.010449 -0.500451 19 8 0 6.321921 0.957260 0.444563 20 1 0 4.138396 1.803294 0.755616 21 1 0 1.697054 1.753306 0.613568 22 1 0 -0.211202 -1.168700 -0.943702 23 1 0 -0.373709 1.438347 0.671809 24 6 0 -2.946013 1.254946 0.941906 25 6 0 -4.313316 1.086804 1.067383 26 1 0 -4.888743 1.695321 1.754400 27 1 0 -2.451243 2.010394 1.541848 28 1 0 -2.323881 -1.107804 -1.400728 29 1 0 -4.722191 -1.415776 -1.199680 30 1 0 -8.051732 -0.911434 0.126024 31 1 0 -6.978973 -0.822078 -1.290063 32 1 0 -6.631144 -1.977405 0.026001 33 8 0 -0.731694 2.319414 -1.434860 34 1 0 0.124721 2.093164 -1.812385 35 1 0 -0.039717 -1.479761 1.635227 36 8 0 -0.180419 -2.076322 2.382674 37 1 0 -0.635567 -1.544439 3.043092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413648 0.000000 3 C 2.381309 1.360184 0.000000 4 C 2.825396 2.441352 1.397533 0.000000 5 C 4.213945 3.686702 2.411658 1.390148 0.000000 6 C 5.058188 4.179960 2.822336 2.437220 1.398716 7 C 6.506570 5.644400 4.288286 3.799889 2.525843 8 C 7.222961 6.555520 5.207511 4.423751 3.049262 9 C 8.638405 7.944298 6.593260 5.845061 4.471297 10 C 9.486756 8.630774 7.281000 6.742906 5.398254 11 C 10.841910 9.995878 8.647598 8.088868 6.733690 12 C 11.452264 10.737338 9.387300 8.665549 7.292596 13 C 10.799621 10.232703 8.902131 8.023655 6.670309 14 C 9.437390 8.901644 7.578872 6.663119 5.317102 15 H 9.062962 8.680502 7.406327 6.354314 5.079132 16 H 11.464859 10.993655 9.685918 8.724276 7.402991 17 N 12.874641 12.151206 10.802038 10.090347 8.717628 18 O 13.534110 12.907537 11.567330 10.754815 9.391413 19 O 13.498585 12.673686 11.327137 10.734294 9.368782 20 H 11.541986 10.609337 9.277018 8.836264 7.509534 21 H 9.174027 8.199716 6.874534 6.521703 5.248147 22 H 6.851043 6.384283 5.088293 4.073767 2.750104 23 H 7.128950 6.112257 4.799122 4.577873 3.432857 24 C 4.789455 3.617426 2.409889 2.776082 2.393428 25 C 3.639638 2.340941 1.398544 2.413251 2.773306 26 H 3.947164 2.536827 2.144233 3.390169 3.856498 27 H 5.736779 4.472201 3.386965 3.860213 3.379637 28 H 4.846642 4.560564 3.380422 2.125840 1.082606 29 H 2.539210 2.732852 2.162707 1.080798 2.137014 30 H 1.087157 2.003779 3.251315 3.887405 5.269536 31 H 1.092933 2.078007 2.728710 2.833271 4.170801 32 H 1.092871 2.078159 2.687516 2.796330 4.114943 33 O 7.208234 6.337792 5.084135 4.683297 3.601469 34 H 7.942752 7.146730 5.861500 5.306073 4.103332 35 H 7.237376 6.556212 5.354895 4.820059 3.794853 36 O 7.395923 6.757210 5.667591 5.222956 4.382999 37 H 7.187615 6.423931 5.394104 5.190076 4.480110 6 7 8 9 10 6 C 0.000000 7 C 1.466939 0.000000 8 C 2.517939 1.385526 0.000000 9 C 3.844248 2.494783 1.422192 0.000000 10 C 4.472710 3.014739 2.509771 1.424643 0.000000 11 C 5.842818 4.386165 3.759905 2.442381 1.372820 12 C 6.612411 5.193859 4.244471 2.822913 2.405630 13 C 6.237150 4.937632 3.731075 2.447595 2.794656 14 C 4.972541 3.766425 2.461281 1.424055 2.423956 15 H 5.023417 4.049169 2.663691 2.163922 3.408262 16 H 7.109195 5.880117 4.598374 3.428337 3.874885 17 N 8.022151 6.592979 5.669631 4.247995 3.700398 18 O 8.836126 7.450892 6.384481 4.996584 4.718928 19 O 8.527126 7.072449 6.341104 4.939938 4.062508 20 H 6.497478 5.055813 4.644371 3.425059 2.138180 21 H 4.123892 2.727975 2.759696 2.174198 1.082143 22 H 2.753297 2.132165 1.084315 2.128630 3.443692 23 H 2.140883 1.079478 2.120884 2.741665 2.724513 24 C 1.404455 2.475841 3.735831 4.922954 5.268336 25 C 2.434952 3.760223 4.919624 6.193332 6.631453 26 H 3.418491 4.626560 5.853385 7.056660 7.352958 27 H 2.152883 2.669037 4.004046 4.965140 5.013341 28 H 2.156097 2.769180 2.796221 4.151962 5.275416 29 H 3.405088 4.661149 5.075313 6.479426 7.503761 30 H 6.029252 7.490548 8.259641 9.670108 10.476330 31 H 5.148091 6.552606 7.217349 8.638088 9.528725 32 H 5.076319 6.466728 7.016962 8.409265 9.354765 33 O 2.789634 2.189143 2.945237 3.602959 3.713651 34 H 3.389481 2.461242 2.764725 3.105417 3.196338 35 H 3.294250 2.785334 2.382553 2.841299 3.598059 36 O 3.981849 3.674366 3.340177 3.728916 4.410913 37 H 3.913377 3.761318 3.769664 4.244603 4.717592 11 12 13 14 15 11 C 0.000000 12 C 1.404276 0.000000 13 C 2.433080 1.404906 0.000000 14 C 2.784505 2.399871 1.372438 0.000000 15 H 3.868309 3.381016 2.123730 1.083808 0.000000 16 H 3.409046 2.154386 1.080348 2.137805 2.455061 17 N 2.442376 1.425161 2.458600 3.706957 4.579446 18 O 3.577226 2.315155 2.766004 4.136502 4.795575 19 O 2.690113 2.286589 3.570279 4.686407 5.647725 20 H 1.080605 2.148929 3.406113 3.864880 4.948671 21 H 2.117178 3.379796 3.876650 3.413248 4.315487 22 H 4.570286 4.792309 3.981180 2.610537 2.349356 23 H 4.052576 5.090525 5.123518 4.145698 4.654153 24 C 6.616167 7.554386 7.350873 6.160593 6.313229 25 C 7.983325 8.881550 8.595279 7.352426 7.379565 26 H 8.674028 9.656124 9.468298 8.270171 8.360385 27 H 6.295855 7.374240 7.371953 6.305520 6.631563 28 H 6.535747 6.907534 6.125666 4.757621 4.357881 29 H 8.817876 9.271321 8.500665 7.128235 6.670098 30 H 11.834991 12.479355 11.851000 10.493264 10.129382 31 H 10.880933 11.455841 10.765240 9.395889 8.984253 32 H 10.678741 11.186822 10.448581 9.090783 8.636481 33 O 4.903525 5.824578 5.775788 4.801356 5.179883 34 H 4.266548 5.091358 5.050591 4.180436 4.621645 35 H 4.594521 4.976380 4.486071 3.454155 3.542968 36 O 5.285028 5.589987 5.094653 4.177409 4.191669 37 H 5.641588 6.133771 5.804605 4.906820 5.025696 16 17 18 19 20 16 H 0.000000 17 N 2.680331 0.000000 18 O 2.468923 1.247143 0.000000 19 O 3.918194 1.249375 2.191014 0.000000 20 H 4.292581 2.646106 3.888750 2.362267 0.000000 21 H 4.956790 4.558205 5.661268 4.695918 2.445982 22 H 4.658490 6.193920 6.738295 7.009185 5.535290 23 H 6.146876 6.417224 7.400338 6.716736 4.527616 24 C 8.278485 8.923113 9.830596 9.286041 7.108041 25 C 9.477503 10.262529 11.136180 10.654245 8.487756 26 H 10.382305 11.005500 11.931110 11.311029 9.082867 27 H 8.363282 8.679359 9.675317 8.904018 6.639609 28 H 6.756149 8.318093 8.880803 9.078517 7.408464 29 H 9.104076 10.688885 11.261865 11.415219 9.627855 30 H 12.524238 13.899655 14.576173 14.498116 12.504613 31 H 11.406313 12.879883 13.514013 13.531029 11.604882 32 H 11.048549 12.598300 13.187818 13.287939 11.437177 33 O 6.721360 7.104665 8.025737 7.425710 5.364918 34 H 5.970856 6.334931 7.220353 6.692486 4.773703 35 H 5.215830 6.265706 6.905686 6.915720 5.385982 36 O 5.726111 6.788373 7.363336 7.432316 6.029172 37 H 6.514359 7.319277 7.994377 7.836931 6.263433 21 22 23 24 25 21 H 0.000000 22 H 3.821603 0.000000 23 H 2.095388 3.071316 0.000000 24 C 4.681264 4.112027 2.592940 0.000000 25 C 6.064216 5.095007 3.974992 1.383305 0.000000 26 H 6.684129 6.112427 4.650115 2.151343 1.083237 27 H 4.258658 4.615451 2.323866 1.084172 2.132006 28 H 5.330221 2.162405 3.818569 3.384903 3.855610 29 H 7.384961 4.524996 5.527910 3.856676 3.401420 30 H 10.118170 7.917348 8.048067 5.605999 4.342219 31 H 9.248235 6.785488 7.251757 5.055737 4.038206 32 H 9.144524 6.542934 7.158207 4.986699 3.980726 33 O 3.227282 3.560771 2.311382 3.418379 4.539666 34 H 2.910839 3.392228 2.616952 4.209291 5.385350 35 H 3.809577 2.603276 3.091130 4.050417 5.017305 36 O 4.617433 3.448116 3.913735 4.563077 5.368072 37 H 4.713685 4.026884 3.819498 4.194008 4.934846 26 27 28 29 30 26 H 0.000000 27 H 2.466952 0.000000 28 H 4.938710 4.289305 0.000000 29 H 4.293396 4.940831 2.426346 0.000000 30 H 4.410360 6.473570 5.931088 3.619074 0.000000 31 H 4.469352 6.045077 4.665166 2.335319 1.778791 32 H 4.417266 5.972596 4.619986 2.337054 1.778867 33 O 5.276545 3.451540 3.779160 5.470925 8.152159 34 H 6.165635 4.230049 4.051088 6.015033 8.924092 35 H 5.797276 4.243273 3.817431 5.474153 8.172703 36 O 6.065339 4.750251 4.454951 5.822136 8.270852 37 H 5.499662 4.264652 4.773740 5.892212 7.994340 31 32 33 34 35 31 H 0.000000 32 H 1.785439 0.000000 33 O 6.994172 7.443137 0.000000 34 H 7.696358 8.098821 0.962892 0.000000 35 H 7.559309 6.803247 4.933356 4.967783 0.000000 36 O 7.828312 6.868446 5.848074 5.922520 0.966622 37 H 7.716012 6.725864 5.915290 6.114397 1.530132 36 37 36 O 0.000000 37 H 0.962399 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.967000 -0.911672 -0.621200 2 8 0 -6.289037 -0.048722 0.269913 3 6 0 -4.940872 0.079225 0.142710 4 6 0 -4.177144 -0.531459 -0.855730 5 6 0 -2.801383 -0.334996 -0.890297 6 6 0 -2.146441 0.464616 0.052082 7 6 0 -0.694619 0.673838 0.070788 8 6 0 0.219538 -0.197607 -0.498934 9 6 0 1.631301 -0.128735 -0.341416 10 6 0 2.291637 0.864616 0.437569 11 6 0 3.658393 0.889191 0.564094 12 6 0 4.442307 -0.076520 -0.087729 13 6 0 3.828581 -1.067307 -0.872232 14 6 0 2.461500 -1.085529 -0.991990 15 1 0 1.993851 -1.851801 -1.599255 16 1 0 4.438194 -1.803909 -1.375164 17 7 0 5.860171 -0.034447 0.050024 18 8 0 6.566746 -0.885982 -0.525307 19 8 0 6.341475 0.875544 0.757979 20 1 0 4.145766 1.650564 1.156111 21 1 0 1.709663 1.627651 0.937687 22 1 0 -0.139095 -0.959791 -1.181720 23 1 0 -0.360275 1.307551 0.878188 24 6 0 -2.938174 1.078058 1.036633 25 6 0 -4.307581 0.889921 1.090149 26 1 0 -4.905187 1.362472 1.860191 27 1 0 -2.464329 1.710893 1.778536 28 1 0 -2.238392 -0.816075 -1.680007 29 1 0 -4.639790 -1.155413 -1.607239 30 1 0 -8.007788 -0.901912 -0.307230 31 1 0 -6.896161 -0.554985 -1.651859 32 1 0 -6.579501 -1.931705 -0.559998 33 8 0 -0.663479 2.559346 -1.041073 34 1 0 0.204348 2.405933 -1.429017 35 1 0 -0.038500 -1.737628 1.300597 36 8 0 -0.197073 -2.460901 1.921958 37 1 0 -0.673309 -2.058833 2.655274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8904598 0.0967129 0.0939666 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.2514137161 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.11D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.38D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 0.004549 0.001878 0.001488 Ang= 0.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26694867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 675 21. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-14 for 1343 1288. Error on total polarization charges = 0.02488 SCF Done: E(RB3LYP) = -1012.42191670 A.U. after 15 cycles NFock= 15 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 -0.005024487 -0.004793949 -0.003468325 2 8 0.003646573 0.004703349 0.004043583 3 6 0.002028129 0.001034714 0.000142079 4 6 -0.000260384 -0.000128579 -0.000035063 5 6 0.000176385 -0.000079370 0.000105645 6 6 0.000550488 -0.000066308 -0.000546044 7 6 -0.000291186 0.001183289 0.000498326 8 6 -0.002427091 -0.000865716 0.000406588 9 6 0.002268418 0.000586385 0.000131639 10 6 -0.000052474 -0.000164656 -0.000183048 11 6 -0.000991749 0.000115224 0.000023362 12 6 0.002201460 -0.002349445 -0.001068627 13 6 0.001541791 0.000859197 0.000522834 14 6 -0.000569552 -0.000051322 0.000151487 15 1 -0.000057364 -0.000022917 -0.000037552 16 1 0.000359131 -0.000246537 -0.000070630 17 7 -0.005604098 0.003985283 0.001578220 18 8 -0.001876309 0.003295203 0.001523203 19 8 0.005529284 -0.005079042 -0.002135459 20 1 -0.000601516 -0.000183658 -0.000030471 21 1 0.000434495 -0.000242825 -0.000112408 22 1 -0.000398203 -0.000088773 -0.000473034 23 1 0.000142172 -0.000055298 -0.000048764 24 6 -0.000007755 0.000053718 0.000228805 25 6 0.000325015 0.000104056 -0.000201780 26 1 -0.000004094 0.000008322 -0.000011475 27 1 0.000146543 0.000020538 -0.000040335 28 1 0.000238110 -0.000019333 -0.000132241 29 1 0.000037126 0.000040788 0.000022543 30 1 -0.000595057 -0.000496441 -0.000456750 31 1 -0.000076777 -0.000225384 -0.000328074 32 1 -0.000038770 -0.000270661 0.000003171 33 8 -0.002472764 -0.000589031 0.001429959 34 1 0.001973418 -0.000143811 -0.001038651 35 1 -0.000322945 0.002970628 -0.003589847 36 8 0.001028349 -0.004207153 0.002177018 37 1 -0.000954314 0.001409518 0.001020115 ------------------------------------------------------------------- Cartesian Forces: Max 0.005604098 RMS 0.001753036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011105298 RMS 0.001477351 Search for a saddle point. Step number 52 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06623 -0.00171 0.00051 0.00291 0.00335 Eigenvalues --- 0.00506 0.00591 0.00865 0.00996 0.01215 Eigenvalues --- 0.01422 0.01527 0.01609 0.01673 0.01722 Eigenvalues --- 0.01731 0.01870 0.02048 0.02102 0.02113 Eigenvalues --- 0.02198 0.02257 0.02370 0.02485 0.02600 Eigenvalues --- 0.02668 0.02705 0.02713 0.02839 0.03235 Eigenvalues --- 0.03853 0.04631 0.05790 0.06164 0.06246 Eigenvalues --- 0.07346 0.07435 0.07861 0.08412 0.08493 Eigenvalues --- 0.10405 0.10677 0.10882 0.11136 0.11185 Eigenvalues --- 0.11443 0.11759 0.11836 0.12156 0.12633 Eigenvalues --- 0.13167 0.13927 0.14769 0.15532 0.15593 Eigenvalues --- 0.16340 0.16753 0.17076 0.17336 0.17990 Eigenvalues --- 0.18855 0.19152 0.19276 0.19833 0.21464 Eigenvalues --- 0.23199 0.24048 0.25717 0.27127 0.27792 Eigenvalues --- 0.28570 0.28982 0.29390 0.32129 0.32893 Eigenvalues --- 0.33087 0.33234 0.33483 0.33835 0.33859 Eigenvalues --- 0.34653 0.34758 0.34925 0.34963 0.35117 Eigenvalues --- 0.35542 0.35763 0.36034 0.36692 0.38129 Eigenvalues --- 0.38755 0.39192 0.40558 0.41377 0.41738 Eigenvalues --- 0.42947 0.43192 0.43471 0.43651 0.44807 Eigenvalues --- 0.45968 0.47017 0.48110 0.48757 0.53913 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84655 0.20148 0.18204 -0.14516 -0.13644 R14 D24 D36 D25 D35 1 0.12081 -0.12038 -0.11777 -0.10134 -0.10096 RFO step: Lambda0=5.341733689D-05 Lambda=-2.39523764D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04499269 RMS(Int)= 0.02932002 Iteration 2 RMS(Cart)= 0.02515321 RMS(Int)= 0.00447425 Iteration 3 RMS(Cart)= 0.00428895 RMS(Int)= 0.00008592 Iteration 4 RMS(Cart)= 0.00008159 RMS(Int)= 0.00002464 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67141 0.00908 0.00000 0.05143 0.05143 2.72284 R2 2.05443 0.00039 0.00000 0.00020 0.00020 2.05463 R3 2.06534 0.00028 0.00000 -0.00089 -0.00089 2.06446 R4 2.06523 0.00024 0.00000 -0.00116 -0.00116 2.06407 R5 2.57038 0.00211 0.00000 0.00608 0.00608 2.57646 R6 2.64095 0.00001 0.00000 -0.00057 -0.00057 2.64038 R7 2.64287 0.00026 0.00000 0.00042 0.00042 2.64329 R8 2.62700 0.00009 0.00000 0.00036 0.00036 2.62736 R9 2.04241 -0.00006 0.00000 -0.00009 -0.00009 2.04233 R10 2.64319 -0.00010 0.00000 0.00017 0.00017 2.64336 R11 2.04583 0.00022 0.00000 0.00019 0.00019 2.04601 R12 2.77211 -0.00114 0.00000 -0.00675 -0.00675 2.76537 R13 2.65404 -0.00021 0.00000 -0.00015 -0.00015 2.65389 R14 2.61826 -0.00009 0.00000 -0.00917 -0.00917 2.60909 R15 2.03992 -0.00002 0.00000 -0.00135 -0.00135 2.03857 R16 4.13688 -0.00081 0.00000 0.01850 0.01850 4.15538 R17 2.68755 0.00262 0.00000 0.01436 0.01436 2.70191 R18 2.04906 0.00044 0.00000 0.00140 0.00140 2.05046 R19 4.50237 -0.00040 0.00000 -0.12505 -0.12505 4.37733 R20 2.69218 0.00006 0.00000 -0.00197 -0.00197 2.69021 R21 2.69107 -0.00037 0.00000 -0.00227 -0.00227 2.68881 R22 2.59425 0.00023 0.00000 0.00086 0.00086 2.59511 R23 2.04495 -0.00046 0.00000 -0.00180 -0.00180 2.04316 R24 2.65370 0.00073 0.00000 0.00113 0.00113 2.65483 R25 2.04205 -0.00044 0.00000 -0.00023 -0.00023 2.04182 R26 2.65489 -0.00113 0.00000 -0.00225 -0.00225 2.65264 R27 2.69316 -0.00180 0.00000 -0.01253 -0.01253 2.68064 R28 2.59353 0.00036 0.00000 0.00139 0.00139 2.59492 R29 2.04156 0.00041 0.00000 0.00040 0.00040 2.04196 R30 2.04810 0.00006 0.00000 0.00011 0.00011 2.04821 R31 2.35676 -0.00406 0.00000 -0.00404 -0.00404 2.35271 R32 2.36098 -0.00282 0.00000 -0.00842 -0.00842 2.35256 R33 2.61407 -0.00014 0.00000 -0.00052 -0.00052 2.61355 R34 2.04879 0.00006 0.00000 -0.00008 -0.00008 2.04871 R35 2.04702 -0.00000 0.00000 0.00003 0.00003 2.04705 R36 1.81960 0.00220 0.00000 0.00803 0.00803 1.82763 R37 1.82665 0.00419 0.00000 0.00641 0.00641 1.83306 R38 1.81867 0.00194 0.00000 0.00553 0.00553 1.82420 A1 1.84585 0.00117 0.00000 0.00116 0.00116 1.84701 A2 1.94351 0.00017 0.00000 -0.00583 -0.00585 1.93766 A3 1.94380 -0.00009 0.00000 -0.00856 -0.00858 1.93521 A4 1.90865 -0.00052 0.00000 0.00369 0.00369 1.91234 A5 1.90885 -0.00041 0.00000 0.00514 0.00514 1.91399 A6 1.91180 -0.00031 0.00000 0.00465 0.00462 1.91642 A7 2.06442 0.00235 0.00000 0.00611 0.00611 2.07053 A8 2.17410 -0.00019 0.00000 -0.00079 -0.00080 2.17330 A9 2.02639 0.00015 0.00000 -0.00018 -0.00019 2.02620 A10 2.08269 0.00004 0.00000 0.00096 0.00096 2.08365 A11 2.09075 -0.00015 0.00000 -0.00078 -0.00077 2.08997 A12 2.11193 0.00009 0.00000 -0.00014 -0.00014 2.11179 A13 2.08051 0.00006 0.00000 0.00091 0.00091 2.08142 A14 2.12638 -0.00009 0.00000 -0.00028 -0.00028 2.12610 A15 2.06007 0.00021 0.00000 -0.00014 -0.00014 2.05993 A16 2.09671 -0.00012 0.00000 0.00041 0.00041 2.09711 A17 2.15741 -0.00046 0.00000 -0.00080 -0.00080 2.15661 A18 2.04659 0.00036 0.00000 0.00094 0.00094 2.04753 A19 2.07909 0.00010 0.00000 -0.00011 -0.00011 2.07897 A20 2.16282 -0.00101 0.00000 -0.00476 -0.00483 2.15799 A21 1.98210 0.00063 0.00000 0.00757 0.00743 1.98952 A22 1.70161 -0.00067 0.00000 -0.01670 -0.01667 1.68494 A23 2.06285 0.00035 0.00000 0.00667 0.00661 2.06946 A24 1.90022 0.00094 0.00000 0.00769 0.00762 1.90784 A25 1.44027 0.00001 0.00000 -0.01277 -0.01270 1.42757 A26 2.18824 0.00053 0.00000 -0.00030 -0.00036 2.18788 A27 2.07466 -0.00047 0.00000 0.00054 0.00051 2.07518 A28 1.59531 -0.00027 0.00000 -0.01244 -0.01245 1.58286 A29 2.01762 -0.00006 0.00000 -0.00065 -0.00058 2.01704 A30 1.62598 0.00011 0.00000 -0.00768 -0.00769 1.61829 A31 1.55623 0.00014 0.00000 0.02755 0.02755 1.58379 A32 2.15848 0.00106 0.00000 0.00237 0.00237 2.16086 A33 2.08929 -0.00067 0.00000 -0.00259 -0.00259 2.08670 A34 2.03539 -0.00038 0.00000 0.00021 0.00021 2.03560 A35 2.12273 0.00035 0.00000 0.00095 0.00095 2.12368 A36 2.08872 0.00006 0.00000 0.00301 0.00301 2.09173 A37 2.07169 -0.00041 0.00000 -0.00394 -0.00394 2.06775 A38 2.09518 -0.00020 0.00000 -0.00050 -0.00050 2.09468 A39 2.10846 -0.00036 0.00000 -0.00592 -0.00592 2.10255 A40 2.07952 0.00055 0.00000 0.00641 0.00641 2.08593 A41 2.09476 -0.00036 0.00000 -0.00170 -0.00170 2.09306 A42 2.08312 0.00484 0.00000 0.02194 0.02194 2.10507 A43 2.10529 -0.00448 0.00000 -0.02025 -0.02025 2.08504 A44 2.08659 0.00056 0.00000 0.00217 0.00217 2.08876 A45 2.08782 -0.00045 0.00000 -0.00276 -0.00276 2.08506 A46 2.10877 -0.00012 0.00000 0.00059 0.00059 2.10936 A47 2.13167 0.00003 0.00000 -0.00115 -0.00115 2.13052 A48 2.07083 -0.00005 0.00000 0.00065 0.00065 2.07148 A49 2.08069 0.00002 0.00000 0.00049 0.00049 2.08118 A50 2.09313 -0.00503 0.00000 -0.02802 -0.02803 2.06510 A51 2.04827 0.01111 0.00000 0.05737 0.05736 2.10563 A52 2.14178 -0.00608 0.00000 -0.02935 -0.02936 2.11243 A53 2.12443 -0.00026 0.00000 -0.00069 -0.00069 2.12374 A54 2.08091 -0.00002 0.00000 -0.00267 -0.00267 2.07824 A55 2.07782 0.00027 0.00000 0.00337 0.00337 2.08119 A56 2.09544 0.00009 0.00000 -0.00012 -0.00012 2.09531 A57 2.07675 -0.00005 0.00000 -0.00025 -0.00025 2.07649 A58 2.11100 -0.00004 0.00000 0.00038 0.00038 2.11138 A59 1.65111 0.00073 0.00000 0.04885 0.04885 1.69996 A60 1.83214 -0.00085 0.00000 -0.01138 -0.01138 1.82077 A61 3.06931 0.00092 0.00000 0.03578 0.03578 3.10509 A62 2.99541 0.00033 0.00000 -0.00186 -0.00186 2.99355 D1 3.08933 0.00016 0.00000 -0.00545 -0.00545 3.08388 D2 -1.12225 0.00034 0.00000 -0.00344 -0.00346 -1.12572 D3 1.01732 -0.00000 0.00000 -0.00773 -0.00771 1.00962 D4 0.06046 -0.00025 0.00000 0.00781 0.00781 0.06827 D5 -3.08611 -0.00031 0.00000 0.00412 0.00412 -3.08199 D6 -3.13872 -0.00007 0.00000 -0.00405 -0.00405 3.14041 D7 0.00547 -0.00004 0.00000 -0.00381 -0.00381 0.00166 D8 0.00800 -0.00001 0.00000 -0.00025 -0.00024 0.00775 D9 -3.13100 0.00001 0.00000 -0.00000 -0.00000 -3.13100 D10 -3.14042 0.00007 0.00000 0.00315 0.00315 -3.13727 D11 0.00216 0.00003 0.00000 0.00286 0.00285 0.00502 D12 -0.00353 0.00002 0.00000 -0.00034 -0.00034 -0.00387 D13 3.13905 -0.00002 0.00000 -0.00064 -0.00064 3.13841 D14 -0.00090 -0.00003 0.00000 -0.00101 -0.00100 -0.00191 D15 -3.13443 0.00006 0.00000 0.00039 0.00039 -3.13404 D16 3.13814 -0.00006 0.00000 -0.00125 -0.00125 3.13689 D17 0.00461 0.00003 0.00000 0.00015 0.00015 0.00475 D18 3.11627 0.00013 0.00000 0.00469 0.00469 3.12096 D19 -0.01032 0.00007 0.00000 0.00273 0.00273 -0.00759 D20 -0.03355 0.00004 0.00000 0.00326 0.00326 -0.03029 D21 3.12305 -0.00002 0.00000 0.00130 0.00130 3.12434 D22 -0.39988 -0.00006 0.00000 0.04160 0.04158 -0.35830 D23 -3.12484 -0.00012 0.00000 0.01481 0.01476 -3.11008 D24 1.67349 0.00009 0.00000 0.03519 0.03526 1.70875 D25 2.72645 0.00000 0.00000 0.04361 0.04359 2.77003 D26 0.00149 -0.00006 0.00000 0.01682 0.01677 0.01826 D27 -1.48337 0.00015 0.00000 0.03720 0.03727 -1.44610 D28 0.01491 -0.00007 0.00000 -0.00333 -0.00333 0.01158 D29 -3.13350 0.00001 0.00000 -0.00013 -0.00013 -3.13363 D30 -3.11238 -0.00012 0.00000 -0.00520 -0.00520 -3.11757 D31 0.02239 -0.00004 0.00000 -0.00199 -0.00200 0.02040 D32 -2.97903 -0.00021 0.00000 -0.01863 -0.01864 -2.99767 D33 0.24463 -0.00023 0.00000 -0.01237 -0.01238 0.23224 D34 -1.32305 -0.00023 0.00000 -0.03699 -0.03700 -1.36005 D35 -0.27183 -0.00010 0.00000 0.00933 0.00932 -0.26251 D36 2.95182 -0.00012 0.00000 0.01559 0.01558 2.96741 D37 1.38415 -0.00012 0.00000 -0.00903 -0.00903 1.37511 D38 1.32616 0.00055 0.00000 0.00072 0.00073 1.32689 D39 -1.73337 0.00053 0.00000 0.00698 0.00699 -1.72638 D40 2.98214 0.00053 0.00000 -0.01764 -0.01762 2.96451 D41 -2.61356 0.00054 0.00000 -0.04951 -0.04942 -2.66298 D42 -0.34850 -0.00056 0.00000 -0.06074 -0.06074 -0.40924 D43 1.69881 -0.00016 0.00000 -0.05751 -0.05760 1.64121 D44 0.00035 -0.00010 0.00000 -0.01148 -0.01148 -0.01113 D45 -3.13385 -0.00018 0.00000 -0.00990 -0.00990 3.13943 D46 3.06226 -0.00010 0.00000 -0.01751 -0.01751 3.04475 D47 -0.07194 -0.00018 0.00000 -0.01593 -0.01593 -0.08787 D48 -1.63983 0.00010 0.00000 0.00936 0.00936 -1.63047 D49 1.50915 0.00002 0.00000 0.01094 0.01094 1.52009 D50 -0.23046 -0.00029 0.00000 0.42555 0.42552 0.19506 D51 1.96494 0.00021 0.00000 0.42260 0.42273 2.38767 D52 -2.30352 0.00017 0.00000 0.42422 0.42412 -1.87941 D53 3.13820 -0.00009 0.00000 -0.00161 -0.00161 3.13659 D54 -0.01345 -0.00006 0.00000 0.00108 0.00109 -0.01237 D55 -0.01057 -0.00001 0.00000 -0.00316 -0.00316 -0.01373 D56 3.12096 0.00002 0.00000 -0.00047 -0.00046 3.12050 D57 -3.13929 0.00008 0.00000 -0.00030 -0.00030 -3.13959 D58 0.00088 0.00006 0.00000 -0.00050 -0.00050 0.00038 D59 0.00919 -0.00001 0.00000 0.00116 0.00116 0.01034 D60 -3.13383 -0.00002 0.00000 0.00096 0.00096 -3.13287 D61 0.00514 0.00003 0.00000 0.00371 0.00371 0.00885 D62 3.13850 0.00004 0.00000 0.00334 0.00334 -3.14134 D63 -3.12648 -0.00001 0.00000 0.00100 0.00101 -3.12547 D64 0.00688 0.00001 0.00000 0.00063 0.00064 0.00752 D65 0.00220 -0.00002 0.00000 -0.00219 -0.00219 0.00001 D66 3.13787 -0.00002 0.00000 -0.00230 -0.00230 3.13557 D67 -3.13129 -0.00003 0.00000 -0.00177 -0.00176 -3.13306 D68 0.00438 -0.00003 0.00000 -0.00188 -0.00187 0.00250 D69 -0.00359 0.00000 0.00000 0.00023 0.00023 -0.00336 D70 3.13587 0.00003 0.00000 0.00111 0.00111 3.13699 D71 -3.13919 -0.00003 0.00000 0.00019 0.00019 -3.13899 D72 0.00028 -0.00000 0.00000 0.00108 0.00108 0.00136 D73 -3.14031 -0.00001 0.00000 0.01647 0.01647 -3.12384 D74 0.00135 0.00007 0.00000 0.00810 0.00811 0.00945 D75 -0.00467 0.00001 0.00000 0.01643 0.01642 0.01175 D76 3.13698 0.00009 0.00000 0.00806 0.00806 -3.13815 D77 -0.00234 0.00001 0.00000 0.00024 0.00024 -0.00210 D78 3.14068 0.00002 0.00000 0.00044 0.00044 3.14113 D79 3.14141 -0.00002 0.00000 -0.00065 -0.00065 3.14076 D80 0.00125 -0.00001 0.00000 -0.00045 -0.00045 0.00080 D81 -0.00822 0.00003 0.00000 0.00220 0.00220 -0.00602 D82 3.13236 0.00006 0.00000 0.00250 0.00250 3.13486 D83 3.14018 -0.00005 0.00000 -0.00097 -0.00098 3.13920 D84 -0.00242 -0.00002 0.00000 -0.00067 -0.00068 -0.00310 Item Value Threshold Converged? Maximum Force 0.011105 0.000450 NO RMS Force 0.001477 0.000300 NO Maximum Displacement 0.390507 0.001800 NO RMS Displacement 0.057916 0.001200 NO Predicted change in Energy=-1.830669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.033198 -1.010888 -0.229994 2 8 0 -6.320037 0.033539 0.460411 3 6 0 -4.969483 0.121543 0.295703 4 6 0 -4.222264 -0.687568 -0.564098 5 6 0 -2.846266 -0.510722 -0.655719 6 6 0 -2.176603 0.463749 0.091684 7 6 0 -0.728115 0.666360 0.043907 8 6 0 0.164336 -0.292179 -0.393119 9 6 0 1.588195 -0.200157 -0.301130 10 6 0 2.275696 0.917462 0.251054 11 6 0 3.646508 0.957270 0.323003 12 6 0 4.407395 -0.118168 -0.165013 13 6 0 3.764814 -1.232960 -0.726035 14 6 0 2.393553 -1.266230 -0.790418 15 1 0 1.904720 -2.130278 -1.225417 16 1 0 4.357435 -2.054110 -1.103023 17 7 0 5.824261 -0.087156 -0.103681 18 8 0 6.456803 -1.054712 -0.566021 19 8 0 6.416691 0.888847 0.392574 20 1 0 4.148203 1.815515 0.746276 21 1 0 1.715319 1.765194 0.620248 22 1 0 -0.215657 -1.160339 -0.921558 23 1 0 -0.371348 1.439871 0.705824 24 6 0 -2.951992 1.271466 0.939409 25 6 0 -4.320990 1.107104 1.047153 26 1 0 -4.907163 1.732616 1.709398 27 1 0 -2.463130 2.040882 1.526227 28 1 0 -2.295609 -1.148149 -1.335949 29 1 0 -4.697859 -1.450423 -1.164003 30 1 0 -8.068215 -0.926082 0.092022 31 1 0 -6.974550 -0.875943 -1.312504 32 1 0 -6.643040 -1.994154 0.042015 33 8 0 -0.756084 2.338631 -1.383687 34 1 0 0.120677 2.191889 -1.764634 35 1 0 -0.004360 -1.411031 1.628102 36 8 0 -0.096702 -1.999245 2.393871 37 1 0 -0.842214 -1.634361 2.886742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440863 0.000000 3 C 2.411986 1.363404 0.000000 4 C 2.849125 2.443413 1.397231 0.000000 5 C 4.238137 3.689044 2.411018 1.390337 0.000000 6 C 5.085720 4.181996 2.821154 2.437275 1.398805 7 C 6.530104 5.643007 4.283623 3.796297 2.522214 8 C 7.235168 6.548412 5.196320 4.407701 3.029926 9 C 8.659720 7.948250 6.592635 5.836792 4.459443 10 C 9.518689 8.643597 7.288902 6.742705 5.394112 11 C 10.873618 10.010203 8.656470 8.087645 6.728225 12 C 11.475554 10.746719 9.391249 8.657627 7.280831 13 C 10.811680 10.233079 8.897560 8.007315 6.650787 14 C 9.446846 8.898350 7.570989 6.644931 5.295720 15 H 9.062576 8.670107 7.391831 6.329193 5.051672 16 H 11.471574 10.991407 9.678910 8.704545 7.380749 17 N 12.891217 12.157991 10.803146 10.074976 8.698402 18 O 13.494256 12.864116 11.518947 10.685376 9.319392 19 O 13.597650 12.765594 11.412409 10.797576 9.426563 20 H 11.574341 10.622674 9.284651 8.834433 7.503304 21 H 9.217705 8.221382 6.891552 6.532503 5.255087 22 H 6.854156 6.371706 5.071864 4.050208 2.722642 23 H 7.159763 6.117589 4.800940 4.579110 3.432759 24 C 4.820050 3.620170 2.409762 2.777038 2.394119 25 C 3.670568 2.343715 1.398768 2.413861 2.773435 26 H 3.975938 2.538315 2.144289 3.390451 3.856635 27 H 5.769154 4.476731 3.388194 3.861146 3.379107 28 H 4.866900 4.562818 3.379941 2.126002 1.082704 29 H 2.553306 2.733556 2.162313 1.080752 2.137706 30 H 1.087266 2.027981 3.277368 3.908801 5.291539 31 H 1.092463 2.097325 2.757100 2.858439 4.196126 32 H 1.092256 2.095453 2.709488 2.816860 4.135565 33 O 7.207804 6.298549 5.048619 4.673757 3.607992 34 H 7.986916 7.147874 5.868650 5.347307 4.163718 35 H 7.281291 6.583165 5.364375 4.808311 3.755373 36 O 7.481744 6.826447 5.713497 5.243123 4.367586 37 H 6.959241 6.218964 5.179868 4.922342 4.222301 6 7 8 9 10 6 C 0.000000 7 C 1.463370 0.000000 8 C 2.507281 1.380673 0.000000 9 C 3.843016 2.497036 1.429791 0.000000 10 C 4.478194 3.021397 2.517147 1.423599 0.000000 11 C 5.848563 4.393159 3.768218 2.442505 1.373276 12 C 6.614647 5.199288 4.252748 2.823675 2.406197 13 C 6.232810 4.938283 3.736220 2.446405 2.792219 14 C 4.965608 3.765078 2.464961 1.422855 2.422202 15 H 5.012079 4.045267 2.664632 2.163299 3.406803 16 H 7.103562 5.880410 4.603308 3.427663 3.872648 17 N 8.022187 6.597211 5.671028 4.242171 3.705051 18 O 8.790563 7.413308 6.340859 4.950129 4.694543 19 O 8.609061 7.156767 6.411245 4.998152 4.143511 20 H 6.500686 5.058888 4.648848 3.422518 2.134953 21 H 4.137655 2.740433 2.768617 2.174328 1.081193 22 H 2.740371 2.128748 1.085056 2.135594 3.449510 23 H 2.142178 1.078766 2.120054 2.746535 2.736160 24 C 1.404376 2.472591 3.732575 4.931319 5.284683 25 C 2.434178 3.756263 4.914318 6.200424 6.647255 26 H 3.418037 4.623332 5.851536 7.068769 7.374599 27 H 2.151129 2.663993 4.003828 4.977420 5.034343 28 H 2.156505 2.766493 2.770008 4.129585 5.261383 29 H 3.405516 4.658185 5.057345 6.467008 7.499316 30 H 6.053323 7.511009 8.271160 9.691634 10.508113 31 H 5.175598 6.575447 7.221478 8.648708 9.551338 32 H 5.098315 6.485729 7.030394 8.431453 9.384298 33 O 2.776648 2.198931 2.957965 3.621189 3.726096 34 H 3.421970 2.513664 2.837878 3.165017 3.214229 35 H 3.254845 2.710912 2.316381 2.779277 3.537908 36 O 3.961363 3.609219 3.278647 3.652208 4.327484 37 H 3.740990 3.658968 3.684031 4.257506 4.814563 11 12 13 14 15 11 C 0.000000 12 C 1.404876 0.000000 13 C 2.431375 1.403715 0.000000 14 C 2.784520 2.400987 1.373175 0.000000 15 H 3.868382 3.381778 2.124738 1.083864 0.000000 16 H 3.406960 2.151797 1.080559 2.138997 2.456948 17 N 2.452650 1.418532 2.437522 3.692097 4.560201 18 O 3.568780 2.288666 2.702625 4.074934 4.723674 19 O 2.771901 2.315653 3.575723 4.714813 5.664881 20 H 1.080483 2.153313 3.407034 3.864890 4.948744 21 H 2.114376 3.378012 3.873220 3.411673 4.314748 22 H 4.577064 4.799072 3.985932 2.614649 2.351406 23 H 4.064803 5.101200 5.128556 4.148060 4.653616 24 C 6.634672 7.570430 7.359439 6.164986 6.312368 25 C 8.001741 8.896929 8.602344 7.354894 7.375953 26 H 8.699916 9.679866 9.483098 8.279046 8.362825 27 H 6.320572 7.397696 7.387693 6.315948 6.636884 28 H 6.518716 6.882022 6.091627 4.722266 4.315040 29 H 8.811165 9.256271 8.476789 7.103635 6.637773 30 H 11.867396 12.504385 11.865242 10.504427 10.131395 31 H 10.901487 11.464712 10.761289 9.390753 8.967852 32 H 10.708158 11.210455 10.463878 9.104001 8.642287 33 O 4.919732 5.846584 5.798904 4.823609 5.203467 34 H 4.279485 5.125534 5.107642 4.251311 4.706876 35 H 4.543233 4.934606 4.447510 3.408840 3.507774 36 O 5.200105 5.511191 5.023177 4.108330 4.137886 37 H 5.782554 6.258630 5.868389 4.911947 4.970054 16 17 18 19 20 16 H 0.000000 17 N 2.649372 0.000000 18 O 2.386318 1.245003 0.000000 19 O 3.890802 1.244919 2.167472 0.000000 20 H 4.293912 2.674276 3.910238 2.475855 0.000000 21 H 4.953537 4.564940 5.642763 4.787767 2.436666 22 H 4.663146 6.188801 6.682760 7.064994 5.539012 23 H 6.151523 6.432160 7.379985 6.817568 4.535316 24 C 8.286056 8.941840 9.808305 9.392425 7.123626 25 C 9.483227 10.279922 11.110202 10.759827 8.504093 26 H 10.396239 11.034595 11.920002 11.431344 9.106817 27 H 8.378665 8.710108 9.670853 9.025717 6.660993 28 H 6.718484 8.281092 8.786708 9.112701 7.392001 29 H 9.075600 10.662917 11.177686 11.464220 9.621244 30 H 12.533849 13.919159 14.540485 14.601260 12.537354 31 H 11.394992 12.879945 13.453268 13.614224 11.627473 32 H 11.060071 12.613147 13.147553 13.378757 11.465622 33 O 6.747075 7.129081 8.013057 7.530317 5.372376 34 H 6.034596 6.362678 7.219666 6.781684 4.761017 35 H 5.186314 6.222904 6.832844 6.931512 5.332165 36 O 5.663092 6.704599 7.252691 7.400712 5.940217 37 H 6.567403 7.468492 8.095259 8.079552 6.433312 21 22 23 24 25 21 H 0.000000 22 H 3.829436 0.000000 23 H 2.113608 3.071434 0.000000 24 C 4.704192 4.106630 2.596660 0.000000 25 C 6.087064 5.086343 3.978304 1.383032 0.000000 26 H 6.711525 6.107483 4.654726 2.151333 1.083250 27 H 4.284417 4.614174 2.325902 1.084132 2.133799 28 H 5.329335 2.120865 3.816997 3.385650 3.855840 29 H 7.392740 4.498118 5.528902 3.857600 3.401792 30 H 10.160685 7.921167 8.075657 5.632319 4.368961 31 H 9.285739 6.776160 7.282782 5.085612 4.067166 32 H 9.183094 6.552478 7.181037 5.009334 4.002502 33 O 3.233020 3.570493 2.306913 3.370107 4.487114 34 H 2.900450 3.472942 2.628837 4.195273 5.367617 35 H 3.749862 2.570654 3.018761 4.044580 5.031083 36 O 4.538740 3.421985 3.840892 4.578832 5.413655 37 H 4.820264 3.888499 3.798555 4.084985 4.795998 26 27 28 29 30 26 H 0.000000 27 H 2.470198 0.000000 28 H 4.938942 4.288360 0.000000 29 H 4.293248 4.941717 2.427291 0.000000 30 H 4.435857 6.502061 5.950747 3.634808 0.000000 31 H 4.495615 6.076115 4.686910 2.352743 1.780817 32 H 4.436468 5.996337 4.638390 2.352414 1.781685 33 O 5.212090 3.386777 3.811830 5.472000 8.142685 34 H 6.128540 4.186720 4.144642 6.070048 8.956945 35 H 5.824654 4.239295 3.755600 5.461350 8.223167 36 O 6.126649 4.761871 4.412609 5.842116 8.366314 37 H 5.408001 4.240964 4.492202 5.595388 7.779923 31 32 33 34 35 31 H 0.000000 32 H 1.787461 0.000000 33 O 7.000562 7.447275 0.000000 34 H 7.743272 8.156887 0.967142 0.000000 35 H 7.583998 6.850385 4.867846 4.950486 0.000000 36 O 7.893276 6.955990 5.789810 5.908131 0.970013 37 H 7.470904 6.470819 5.833408 6.099397 1.528415 36 37 36 O 0.000000 37 H 0.965325 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.982708 -0.968114 -0.626048 2 8 0 -6.297840 -0.036389 0.233563 3 6 0 -4.943673 0.078866 0.124850 4 6 0 -4.165523 -0.590943 -0.822828 5 6 0 -2.788728 -0.398669 -0.845296 6 6 0 -2.148520 0.455264 0.058909 7 6 0 -0.700751 0.666672 0.085813 8 6 0 0.211131 -0.213545 -0.461860 9 6 0 1.630943 -0.132398 -0.314037 10 6 0 2.293726 0.892242 0.419083 11 6 0 3.661485 0.924603 0.537712 12 6 0 4.444217 -0.063959 -0.081765 13 6 0 3.826575 -1.084365 -0.821837 14 6 0 2.458095 -1.111391 -0.932027 15 1 0 1.988592 -1.902232 -1.505522 16 1 0 4.435998 -1.838499 -1.298799 17 7 0 5.858386 -0.038587 0.026456 18 8 0 6.511294 -0.924653 -0.555465 19 8 0 6.428818 0.854104 0.680316 20 1 0 4.144233 1.711491 1.099143 21 1 0 1.716570 1.673912 0.893280 22 1 0 -0.146788 -0.994223 -1.125021 23 1 0 -0.369316 1.333791 0.866094 24 6 0 -2.954460 1.125419 0.993588 25 6 0 -4.324825 0.943105 1.034064 26 1 0 -4.934834 1.461267 1.764015 27 1 0 -2.488738 1.800047 1.703040 28 1 0 -2.213601 -0.926028 -1.595875 29 1 0 -4.617644 -1.257096 -1.543835 30 1 0 -8.027385 -0.935092 -0.326539 31 1 0 -6.893027 -0.673087 -1.674090 32 1 0 -6.593689 -1.979885 -0.491849 33 8 0 -0.698522 2.533055 -1.076903 34 1 0 0.190163 2.447148 -1.448685 35 1 0 -0.009229 -1.621759 1.364063 36 8 0 -0.119946 -2.317843 2.030498 37 1 0 -0.882330 -2.032568 2.549383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9010184 0.0965335 0.0937926 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.7257431281 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.12D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.67D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999831 0.018366 -0.000507 -0.000368 Ang= 2.11 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= 27108108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2060 1941. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2400 931. Error on total polarization charges = 0.02494 SCF Done: E(RB3LYP) = -1012.42215563 A.U. after 15 cycles NFock= 15 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 0.003657425 0.003872219 0.001951348 2 8 -0.002725802 -0.004254392 -0.001969181 3 6 -0.001498985 -0.000325609 -0.000733532 4 6 0.000237452 0.000030229 0.000160673 5 6 -0.000308952 -0.000100659 -0.000107697 6 6 -0.001087329 0.000050720 0.000107964 7 6 -0.000313244 0.002032993 -0.000432505 8 6 0.004167144 -0.001925807 -0.000009522 9 6 -0.001834277 0.000167668 -0.000617617 10 6 -0.000127809 -0.000301893 0.000176908 11 6 0.001304389 -0.000345064 -0.000023179 12 6 -0.001778133 0.001863877 0.001247938 13 6 -0.001076591 -0.000672099 -0.000384299 14 6 0.000142042 0.000186146 0.000207474 15 1 0.000048426 0.000002555 0.000008175 16 1 -0.000291611 0.000196138 0.000089528 17 7 0.004627460 -0.001909390 -0.002308034 18 8 0.001542791 -0.002858345 -0.000751107 19 8 -0.004894909 0.003066254 0.001837543 20 1 0.000535543 0.000175085 0.000068949 21 1 -0.000294632 0.000131999 0.000021534 22 1 0.000359206 0.000245312 0.000040157 23 1 0.000258083 0.000003971 0.000425760 24 6 0.000072953 -0.000234863 -0.000007969 25 6 -0.000156618 0.000129787 0.000111724 26 1 0.000005037 0.000001769 0.000005010 27 1 -0.000170599 0.000056457 0.000076129 28 1 0.000005012 0.000046696 -0.000031719 29 1 -0.000057360 -0.000029469 -0.000017179 30 1 0.000446583 0.000521179 0.000246933 31 1 0.000220726 0.000158596 0.000260617 32 1 -0.000048876 0.000201025 0.000115022 33 8 0.000716809 0.000057077 -0.000823562 34 1 -0.001382879 -0.000053500 0.001024860 35 1 -0.000199514 0.000882534 -0.002151580 36 8 -0.000642870 -0.000522512 0.002392797 37 1 0.000543908 -0.000546684 -0.000208364 ------------------------------------------------------------------- Cartesian Forces: Max 0.004894909 RMS 0.001355460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009296572 RMS 0.001197056 Search for a saddle point. Step number 53 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06615 -0.00152 0.00055 0.00304 0.00334 Eigenvalues --- 0.00506 0.00591 0.00862 0.00996 0.01215 Eigenvalues --- 0.01423 0.01528 0.01609 0.01673 0.01722 Eigenvalues --- 0.01731 0.01870 0.02048 0.02102 0.02114 Eigenvalues --- 0.02198 0.02256 0.02370 0.02486 0.02600 Eigenvalues --- 0.02668 0.02706 0.02714 0.02839 0.03234 Eigenvalues --- 0.03855 0.04634 0.05790 0.06162 0.06257 Eigenvalues --- 0.07326 0.07446 0.07864 0.08411 0.08495 Eigenvalues --- 0.10404 0.10672 0.10877 0.11136 0.11190 Eigenvalues --- 0.11457 0.11759 0.11849 0.12170 0.12631 Eigenvalues --- 0.13178 0.13928 0.14754 0.15520 0.15602 Eigenvalues --- 0.16343 0.16753 0.17078 0.17330 0.17991 Eigenvalues --- 0.18855 0.19154 0.19280 0.19835 0.21478 Eigenvalues --- 0.23207 0.24034 0.26030 0.27134 0.27792 Eigenvalues --- 0.28652 0.29017 0.29411 0.32124 0.32937 Eigenvalues --- 0.33105 0.33285 0.33483 0.33838 0.33861 Eigenvalues --- 0.34656 0.34758 0.34926 0.34977 0.35128 Eigenvalues --- 0.35546 0.35779 0.36039 0.36733 0.38127 Eigenvalues --- 0.38753 0.39197 0.40630 0.41399 0.41733 Eigenvalues --- 0.42950 0.43200 0.43477 0.43651 0.44824 Eigenvalues --- 0.45970 0.47019 0.48114 0.48758 0.53948 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84669 -0.20129 -0.18153 0.14562 0.13567 R14 D24 D36 R19 D35 1 -0.12037 0.11963 0.11770 0.10207 0.10100 RFO step: Lambda0=1.189028865D-05 Lambda=-1.97863429D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05177422 RMS(Int)= 0.02875967 Iteration 2 RMS(Cart)= 0.02523861 RMS(Int)= 0.00401579 Iteration 3 RMS(Cart)= 0.00384983 RMS(Int)= 0.00006974 Iteration 4 RMS(Cart)= 0.00006553 RMS(Int)= 0.00002006 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72284 -0.00679 0.00000 -0.03730 -0.03730 2.68554 R2 2.05463 -0.00031 0.00000 -0.00028 -0.00028 2.05435 R3 2.06446 -0.00023 0.00000 0.00029 0.00029 2.06475 R4 2.06407 -0.00016 0.00000 0.00101 0.00101 2.06508 R5 2.57646 -0.00149 0.00000 -0.00646 -0.00646 2.57000 R6 2.64038 0.00002 0.00000 0.00065 0.00065 2.64104 R7 2.64329 -0.00011 0.00000 -0.00006 -0.00006 2.64323 R8 2.62736 -0.00011 0.00000 -0.00052 -0.00052 2.62684 R9 2.04233 0.00006 0.00000 0.00004 0.00004 2.04236 R10 2.64336 0.00014 0.00000 0.00044 0.00044 2.64380 R11 2.04601 -0.00000 0.00000 0.00026 0.00026 2.04627 R12 2.76537 0.00139 0.00000 0.00553 0.00553 2.77089 R13 2.65389 0.00019 0.00000 0.00016 0.00015 2.65404 R14 2.60909 0.00295 0.00000 0.00998 0.00998 2.61907 R15 2.03857 0.00035 0.00000 0.00084 0.00084 2.03941 R16 4.15538 -0.00012 0.00000 0.03204 0.03204 4.18742 R17 2.70191 -0.00214 0.00000 -0.01276 -0.01276 2.68916 R18 2.05046 -0.00034 0.00000 -0.00079 -0.00079 2.04967 R19 4.37733 0.00015 0.00000 -0.02246 -0.02246 4.35487 R20 2.69021 -0.00034 0.00000 -0.00102 -0.00102 2.68920 R21 2.68881 0.00012 0.00000 0.00018 0.00018 2.68898 R22 2.59511 0.00011 0.00000 0.00120 0.00120 2.59631 R23 2.04316 0.00026 0.00000 0.00125 0.00125 2.04441 R24 2.65483 -0.00092 0.00000 -0.00316 -0.00316 2.65167 R25 2.04182 0.00041 0.00000 0.00025 0.00025 2.04206 R26 2.65264 0.00072 0.00000 0.00030 0.00030 2.65294 R27 2.68064 0.00118 0.00000 0.01505 0.01505 2.69569 R28 2.59492 -0.00016 0.00000 0.00000 0.00000 2.59493 R29 2.04196 -0.00034 0.00000 -0.00043 -0.00043 2.04153 R30 2.04821 -0.00003 0.00000 -0.00003 -0.00003 2.04818 R31 2.35271 0.00328 0.00000 0.00233 0.00233 2.35504 R32 2.35256 0.00081 0.00000 0.00209 0.00209 2.35464 R33 2.61355 0.00000 0.00000 -0.00001 -0.00001 2.61355 R34 2.04871 0.00000 0.00000 -0.00006 -0.00006 2.04865 R35 2.04705 0.00000 0.00000 -0.00002 -0.00002 2.04702 R36 1.82763 -0.00164 0.00000 -0.00564 -0.00564 1.82199 R37 1.83306 0.00238 0.00000 0.00585 0.00585 1.83891 R38 1.82420 -0.00072 0.00000 -0.00286 -0.00286 1.82134 A1 1.84701 -0.00095 0.00000 -0.00195 -0.00195 1.84507 A2 1.93766 -0.00021 0.00000 0.00353 0.00352 1.94118 A3 1.93521 0.00005 0.00000 0.00604 0.00603 1.94124 A4 1.91234 0.00045 0.00000 -0.00160 -0.00160 1.91074 A5 1.91399 0.00035 0.00000 -0.00368 -0.00368 1.91031 A6 1.91642 0.00029 0.00000 -0.00245 -0.00246 1.91396 A7 2.07053 -0.00205 0.00000 -0.00494 -0.00494 2.06558 A8 2.17330 -0.00001 0.00000 0.00037 0.00035 2.17365 A9 2.02620 -0.00003 0.00000 0.00029 0.00027 2.02648 A10 2.08365 0.00004 0.00000 -0.00059 -0.00059 2.08306 A11 2.08997 0.00011 0.00000 0.00063 0.00064 2.09061 A12 2.11179 -0.00009 0.00000 -0.00017 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2.08015 A50 2.06510 0.00450 0.00000 0.02312 0.02300 2.08810 A51 2.10563 -0.00930 0.00000 -0.04792 -0.04804 2.05758 A52 2.11243 0.00480 0.00000 0.02501 0.02489 2.13731 A53 2.12374 0.00016 0.00000 0.00049 0.00049 2.12423 A54 2.07824 0.00012 0.00000 0.00178 0.00178 2.08002 A55 2.08119 -0.00028 0.00000 -0.00226 -0.00226 2.07893 A56 2.09531 -0.00012 0.00000 0.00004 0.00004 2.09535 A57 2.07649 0.00007 0.00000 0.00010 0.00010 2.07659 A58 2.11138 0.00005 0.00000 -0.00013 -0.00014 2.11124 A59 1.69996 -0.00088 0.00000 -0.01874 -0.01874 1.68121 A60 1.82077 0.00054 0.00000 0.00164 0.00164 1.82241 A61 3.10509 0.00072 0.00000 0.02420 0.02420 3.12929 A62 2.99355 0.00053 0.00000 -0.00590 -0.00590 2.98765 D1 3.08388 0.00018 0.00000 0.07423 0.07423 -3.12508 D2 -1.12572 0.00004 0.00000 0.07304 0.07303 -1.05269 D3 1.00962 0.00029 0.00000 0.07656 0.07657 1.08619 D4 0.06827 -0.00029 0.00000 -0.09403 -0.09403 -0.02576 D5 -3.08199 -0.00024 0.00000 -0.08450 -0.08450 3.11670 D6 3.14041 0.00003 0.00000 0.00674 0.00674 -3.13603 D7 0.00166 0.00003 0.00000 0.00521 0.00521 0.00687 D8 0.00775 -0.00002 0.00000 -0.00308 -0.00308 0.00467 D9 -3.13100 -0.00002 0.00000 -0.00462 -0.00462 -3.13561 D10 -3.13727 -0.00002 0.00000 -0.00635 -0.00635 3.13956 D11 0.00502 -0.00004 0.00000 -0.00810 -0.00810 -0.00308 D12 -0.00387 0.00003 0.00000 0.00266 0.00266 -0.00121 D13 3.13841 0.00001 0.00000 0.00091 0.00091 3.13932 D14 -0.00191 -0.00000 0.00000 0.00104 0.00104 -0.00087 D15 -3.13404 0.00003 0.00000 0.00167 0.00167 -3.13237 D16 3.13689 -0.00000 0.00000 0.00254 0.00254 3.13943 D17 0.00475 0.00003 0.00000 0.00317 0.00318 0.00793 D18 3.12096 0.00003 0.00000 0.00749 0.00749 3.12845 D19 -0.00759 0.00002 0.00000 0.00141 0.00141 -0.00618 D20 -0.03029 -0.00000 0.00000 0.00685 0.00685 -0.02344 D21 3.12434 -0.00001 0.00000 0.00077 0.00077 3.12512 D22 -0.35830 -0.00038 0.00000 -0.03077 -0.03076 -0.38906 D23 -3.11008 -0.00008 0.00000 -0.03348 -0.03350 3.13961 D24 1.70875 0.00014 0.00000 -0.01822 -0.01821 1.69054 D25 2.77003 -0.00036 0.00000 -0.02459 -0.02458 2.74545 D26 0.01826 -0.00007 0.00000 -0.02730 -0.02732 -0.00906 D27 -1.44610 0.00015 0.00000 -0.01204 -0.01203 -1.45813 D28 0.01158 -0.00001 0.00000 -0.00185 -0.00185 0.00973 D29 -3.13363 0.00000 0.00000 0.00123 0.00123 -3.13240 D30 -3.11757 -0.00003 0.00000 -0.00766 -0.00766 -3.12523 D31 0.02040 -0.00001 0.00000 -0.00458 -0.00457 0.01582 D32 -2.99767 0.00005 0.00000 0.00314 0.00316 -2.99452 D33 0.23224 0.00003 0.00000 -0.00692 -0.00691 0.22534 D34 -1.36005 0.00012 0.00000 0.00178 0.00180 -1.35825 D35 -0.26251 -0.00018 0.00000 0.00791 0.00791 -0.25460 D36 2.96741 -0.00021 0.00000 -0.00216 -0.00215 2.96525 D37 1.37511 -0.00012 0.00000 0.00654 0.00655 1.38167 D38 1.32689 0.00024 0.00000 0.00831 0.00829 1.33518 D39 -1.72638 0.00022 0.00000 -0.00175 -0.00178 -1.72815 D40 2.96451 0.00031 0.00000 0.00695 0.00693 2.97144 D41 -2.66298 -0.00022 0.00000 -0.00055 -0.00046 -2.66343 D42 -0.40924 0.00021 0.00000 0.00109 0.00106 -0.40818 D43 1.64121 -0.00018 0.00000 -0.00605 -0.00611 1.63509 D44 -0.01113 -0.00003 0.00000 -0.01080 -0.01080 -0.02193 D45 3.13943 -0.00015 0.00000 -0.01521 -0.01522 3.12422 D46 3.04475 0.00001 0.00000 -0.00108 -0.00108 3.04367 D47 -0.08787 -0.00011 0.00000 -0.00549 -0.00550 -0.09336 D48 -1.63047 0.00013 0.00000 0.00540 0.00541 -1.62507 D49 1.52009 0.00001 0.00000 0.00099 0.00099 1.52108 D50 0.19506 0.00002 0.00000 0.42197 0.42196 0.61702 D51 2.38767 0.00019 0.00000 0.42032 0.42032 2.80799 D52 -1.87941 -0.00010 0.00000 0.42164 0.42164 -1.45777 D53 3.13659 -0.00006 0.00000 -0.00316 -0.00316 3.13343 D54 -0.01237 -0.00010 0.00000 -0.00539 -0.00538 -0.01775 D55 -0.01373 0.00006 0.00000 0.00114 0.00114 -0.01259 D56 3.12050 0.00002 0.00000 -0.00109 -0.00109 3.11941 D57 -3.13959 0.00008 0.00000 0.00537 0.00538 -3.13421 D58 0.00038 0.00006 0.00000 0.00302 0.00302 0.00340 D59 0.01034 -0.00003 0.00000 0.00128 0.00128 0.01162 D60 -3.13287 -0.00006 0.00000 -0.00107 -0.00107 -3.13395 D61 0.00885 -0.00005 0.00000 -0.00370 -0.00370 0.00516 D62 -3.14134 -0.00004 0.00000 -0.00195 -0.00195 3.13990 D63 -3.12547 -0.00001 0.00000 -0.00148 -0.00148 -3.12695 D64 0.00752 0.00000 0.00000 0.00027 0.00027 0.00779 D65 0.00001 0.00001 0.00000 0.00388 0.00389 0.00390 D66 3.13557 0.00005 0.00000 0.00515 0.00513 3.14071 D67 -3.13306 -0.00001 0.00000 0.00211 0.00212 -3.13094 D68 0.00250 0.00004 0.00000 0.00337 0.00336 0.00587 D69 -0.00336 0.00002 0.00000 -0.00152 -0.00152 -0.00488 D70 3.13699 0.00002 0.00000 0.00012 0.00012 3.13710 D71 -3.13899 0.00000 0.00000 -0.00264 -0.00265 3.14154 D72 0.00136 0.00001 0.00000 -0.00100 -0.00101 0.00035 D73 -3.12384 -0.00058 0.00000 -0.02256 -0.02256 3.13679 D74 0.00945 0.00041 0.00000 0.00588 0.00588 0.01534 D75 0.01175 -0.00055 0.00000 -0.02135 -0.02135 -0.00960 D76 -3.13815 0.00044 0.00000 0.00709 0.00709 -3.13106 D77 -0.00210 -0.00001 0.00000 -0.00107 -0.00107 -0.00317 D78 3.14113 0.00002 0.00000 0.00130 0.00130 -3.14076 D79 3.14076 -0.00001 0.00000 -0.00273 -0.00273 3.13802 D80 0.00080 0.00001 0.00000 -0.00037 -0.00037 0.00043 D81 -0.00602 -0.00002 0.00000 -0.00016 -0.00016 -0.00619 D82 3.13486 0.00000 0.00000 0.00162 0.00162 3.13648 D83 3.13920 -0.00003 0.00000 -0.00326 -0.00325 3.13595 D84 -0.00310 -0.00001 0.00000 -0.00147 -0.00147 -0.00457 Item Value Threshold Converged? Maximum Force 0.009297 0.000450 NO RMS Force 0.001197 0.000300 NO Maximum Displacement 0.378896 0.001800 NO RMS Displacement 0.065595 0.001200 NO Predicted change in Energy=-1.442555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.027097 -0.946861 -0.249273 2 8 0 -6.306514 0.009653 0.515870 3 6 0 -4.961925 0.101822 0.333803 4 6 0 -4.223352 -0.702753 -0.538199 5 6 0 -2.848313 -0.527360 -0.642015 6 6 0 -2.169825 0.440834 0.106026 7 6 0 -0.719984 0.649737 0.040161 8 6 0 0.178673 -0.314585 -0.388050 9 6 0 1.595739 -0.212391 -0.307295 10 6 0 2.277495 0.924709 0.209731 11 6 0 3.648916 0.973627 0.276344 12 6 0 4.412455 -0.112606 -0.177617 13 6 0 3.777091 -1.248210 -0.704472 14 6 0 2.405885 -1.288533 -0.765954 15 1 0 1.920741 -2.168140 -1.172959 16 1 0 4.372230 -2.078604 -1.055709 17 7 0 5.835612 -0.048701 -0.103898 18 8 0 6.517272 -1.013352 -0.501252 19 8 0 6.348577 0.977227 0.382841 20 1 0 4.152176 1.845022 0.670204 21 1 0 1.711343 1.780219 0.553219 22 1 0 -0.200231 -1.198055 -0.890395 23 1 0 -0.356864 1.438982 0.680421 24 6 0 -2.936029 1.242036 0.968296 25 6 0 -4.304229 1.079231 1.087838 26 1 0 -4.882842 1.700907 1.760244 27 1 0 -2.442615 2.007791 1.556029 28 1 0 -2.304774 -1.160004 -1.332576 29 1 0 -4.705246 -1.462240 -1.137388 30 1 0 -8.068088 -0.833843 0.042937 31 1 0 -6.926251 -0.753939 -1.319987 32 1 0 -6.694748 -1.963655 -0.025965 33 8 0 -0.810183 2.322282 -1.410566 34 1 0 0.060380 2.174269 -1.797617 35 1 0 0.005042 -1.362111 1.657250 36 8 0 -0.067047 -1.930458 2.443842 37 1 0 -0.983740 -1.834864 2.725755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421127 0.000000 3 C 2.388440 1.359987 0.000000 4 C 2.829143 2.440932 1.397576 0.000000 5 C 4.218111 3.686223 2.411524 1.390063 0.000000 6 C 5.064091 4.179245 2.821814 2.437168 1.399039 7 C 6.512492 5.643166 4.287248 3.799647 2.526005 8 C 7.234787 6.555902 5.207707 4.421656 3.045063 9 C 8.654254 7.948114 6.596416 5.844279 4.467756 10 C 9.502046 8.638071 7.287094 6.743074 5.395172 11 C 10.860101 10.004860 8.655053 8.089891 6.731295 12 C 11.470155 10.742076 9.390769 8.663456 7.287416 13 C 10.817971 10.234772 8.903427 8.020740 6.664795 14 C 9.453298 8.901363 7.578072 6.658964 5.310493 15 H 9.077914 8.676558 7.402307 6.348241 5.071285 16 H 11.483720 10.993919 9.685631 8.720368 7.396873 17 N 12.894848 12.158074 10.807454 10.089558 8.713739 18 O 13.546875 12.904672 11.563429 10.745178 9.379242 19 O 13.528130 12.692723 11.344434 10.744130 9.375334 20 H 11.559246 10.619633 9.285405 8.837469 7.507127 21 H 9.189194 8.211111 6.884597 6.525102 5.248235 22 H 6.861503 6.381445 5.085477 4.068768 2.742966 23 H 7.144829 6.121144 4.807778 4.584953 3.438409 24 C 4.796934 3.617130 2.409756 2.776497 2.394068 25 C 3.647865 2.341002 1.398735 2.413711 2.773665 26 H 3.955586 2.536858 2.144308 3.390479 3.856855 27 H 5.745133 4.472606 3.387252 3.860552 3.379790 28 H 4.849671 4.560568 3.380751 2.126278 1.082842 29 H 2.538770 2.731994 2.162540 1.080773 2.137194 30 H 1.087117 2.009551 3.257042 3.890616 5.273438 31 H 1.092619 2.082670 2.706644 2.814156 4.140116 32 H 1.092791 2.082849 2.719983 2.821357 4.151810 33 O 7.119404 6.266504 5.020979 4.643445 3.586796 34 H 7.897540 7.111619 5.836226 5.311662 4.134575 35 H 7.297824 6.558981 5.344659 4.809789 3.758332 36 O 7.527458 6.812640 5.704582 5.260675 4.384819 37 H 6.794226 6.051262 5.029726 4.736049 4.065473 6 7 8 9 10 6 C 0.000000 7 C 1.466294 0.000000 8 C 2.515991 1.385953 0.000000 9 C 3.844088 2.495309 1.423040 0.000000 10 C 4.474768 3.014838 2.509631 1.423061 0.000000 11 C 5.845565 4.387252 3.760784 2.441886 1.373909 12 C 6.611593 5.193316 4.243818 2.821465 2.405018 13 C 6.235029 4.937648 3.731004 2.447236 2.793945 14 C 4.968720 3.765338 2.460053 1.422949 2.422164 15 H 5.017497 4.047903 2.662058 2.163320 3.406584 16 H 7.106031 5.880087 4.598201 3.428086 3.874163 17 N 8.023138 6.594272 5.670309 4.247904 3.702173 18 O 8.828879 7.445594 6.378004 4.990054 4.715642 19 O 8.539761 7.084436 6.350651 4.947822 4.075098 20 H 6.500595 5.056046 4.644624 3.424007 2.138560 21 H 4.130061 2.729940 2.761027 2.173555 1.081855 22 H 2.749202 2.133170 1.084637 2.130035 3.443186 23 H 2.147803 1.079211 2.122128 2.741400 2.725046 24 C 1.404458 2.474491 3.736858 4.927414 5.277968 25 C 2.434581 3.758843 4.921115 6.198734 6.641841 26 H 3.418286 4.625259 5.856304 7.064520 7.367293 27 H 2.152273 2.666387 4.005499 4.970864 5.026433 28 H 2.156494 2.769680 2.788255 4.142846 5.265161 29 H 3.405309 4.661478 5.072601 6.477159 7.501395 30 H 6.034756 7.496375 8.274324 9.690120 10.495305 31 H 5.107306 6.506769 7.179239 8.599019 9.479812 32 H 5.125809 6.521656 7.077744 8.478105 9.428646 33 O 2.772819 2.215886 2.996071 3.664729 3.756638 34 H 3.406240 2.512090 2.862737 3.205392 3.241365 35 H 3.222879 2.681077 2.304498 2.776978 3.533964 36 O 3.938284 3.586282 3.269715 3.644910 4.317420 37 H 3.667230 3.668136 3.654892 4.299479 4.957950 11 12 13 14 15 11 C 0.000000 12 C 1.403201 0.000000 13 C 2.432074 1.403873 0.000000 14 C 2.783680 2.399014 1.373176 0.000000 15 H 3.867527 3.380025 2.124097 1.083848 0.000000 16 H 3.407882 2.153558 1.080330 2.138851 2.455924 17 N 2.443641 1.426497 2.457035 3.706552 4.578333 18 O 3.574941 2.312214 2.757725 4.129079 4.786734 19 O 2.701763 2.291378 3.570344 4.690225 5.649741 20 H 1.080614 2.149152 3.405658 3.864097 4.947931 21 H 2.116941 3.378300 3.875626 3.411721 4.314287 22 H 4.570931 4.791986 3.981981 2.610653 2.349347 23 H 4.052914 5.088228 5.121378 4.142960 4.651218 24 C 6.626639 7.559655 7.352921 6.160149 6.308921 25 C 7.995136 8.888332 8.598668 7.353127 7.376101 26 H 8.690327 9.666783 9.474521 8.273086 8.358346 27 H 6.309821 7.381978 7.375374 6.305974 6.627567 28 H 6.525904 6.895806 6.114849 4.746355 4.347044 29 H 8.816128 9.266885 8.496074 7.122943 6.663577 30 H 11.857892 12.503311 11.875967 10.514996 10.150638 31 H 10.833601 11.414139 10.732413 9.363840 8.960516 32 H 10.756878 11.261410 10.518158 9.155594 8.693910 33 O 4.954604 5.892775 5.855772 4.878176 5.261016 34 H 4.315142 5.176365 5.169359 4.307751 4.765255 35 H 4.543170 4.934906 4.451860 3.411946 3.511363 36 O 5.190389 5.499325 5.015451 4.102469 4.133890 37 H 5.945480 6.365113 5.897129 4.896944 4.873095 16 17 18 19 20 16 H 0.000000 17 N 2.677300 0.000000 18 O 2.458330 1.246235 0.000000 19 O 3.913244 1.246024 2.184601 0.000000 20 H 4.292091 2.649412 3.890539 2.379038 0.000000 21 H 4.955752 4.559205 5.657994 4.709326 2.444493 22 H 4.659409 6.194433 6.731299 7.017112 5.535272 23 H 6.144256 6.416784 7.393513 6.727905 4.527296 24 C 8.278520 8.930694 9.829101 9.306813 7.120048 25 C 9.478800 10.271750 11.135932 10.676596 8.501273 26 H 10.386079 11.019139 11.934997 11.338682 9.101675 27 H 8.364324 8.689854 9.676739 8.928801 6.656008 28 H 6.745581 8.307258 8.862341 9.076942 7.398210 29 H 9.098744 10.685312 11.249492 11.421431 9.625970 30 H 12.550616 13.926625 14.596612 14.533951 12.526158 31 H 11.378939 12.839057 13.470929 13.495095 11.551926 32 H 11.115377 12.676083 13.254677 13.377004 11.517223 33 O 6.808166 7.176039 8.102154 7.501555 5.402072 34 H 6.101591 6.415886 7.316621 6.762302 4.789712 35 H 5.190938 6.230750 6.869490 6.880193 5.334668 36 O 5.654731 6.698760 7.271033 7.339114 5.933118 37 H 6.560891 7.596109 8.206925 8.195118 6.644131 21 22 23 24 25 21 H 0.000000 22 H 3.822074 0.000000 23 H 2.100025 3.073428 0.000000 24 C 4.696807 4.110154 2.602643 0.000000 25 C 6.079829 5.093352 3.984608 1.383029 0.000000 26 H 6.704214 6.112013 4.660375 2.151238 1.083238 27 H 4.279344 4.614187 2.332507 1.084098 2.132378 28 H 5.322624 2.150831 3.821156 3.385600 3.856215 29 H 7.385412 4.519509 5.534433 3.857090 3.401693 30 H 10.135630 7.931389 8.064434 5.612807 4.349518 31 H 9.194503 6.754342 7.208840 5.014183 4.004139 32 H 9.220327 6.596373 7.228119 5.039145 4.026698 33 O 3.241663 3.610455 2.314723 3.368254 4.471639 34 H 2.899549 3.501933 2.618284 4.183037 5.345537 35 H 3.742270 2.561161 2.988527 3.988250 4.985398 36 O 4.528383 3.416327 3.814024 4.524711 5.371283 37 H 5.005218 3.754458 3.910810 4.045665 4.711727 26 27 28 29 30 26 H 0.000000 27 H 2.467912 0.000000 28 H 4.939309 4.289285 0.000000 29 H 4.293403 4.941165 2.427285 0.000000 30 H 4.418132 6.481534 5.934156 3.618944 0.000000 31 H 4.437297 6.000134 4.639299 2.338353 1.779813 32 H 4.461229 6.029571 4.650265 2.333409 1.779686 33 O 5.198720 3.400651 3.790276 5.437715 8.046799 34 H 6.108837 4.188035 4.114315 6.030862 8.860495 35 H 5.769237 4.166235 3.783538 5.477850 8.249879 36 O 6.070090 4.684159 4.456720 5.878547 8.425174 37 H 5.351344 4.273474 4.320951 5.377018 7.641174 31 32 33 34 35 31 H 0.000000 32 H 1.786477 0.000000 33 O 6.846724 7.410431 0.000000 34 H 7.590490 8.117446 0.964156 0.000000 35 H 7.568133 6.934137 4.863213 4.944204 0.000000 36 O 7.911970 7.073010 5.787444 5.903812 0.973110 37 H 7.269791 6.340676 5.866953 6.133859 1.530649 36 37 36 O 0.000000 37 H 0.963814 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.981342 -0.871587 -0.670895 2 8 0 -6.289197 -0.061394 0.269385 3 6 0 -4.940097 0.059905 0.147817 4 6 0 -4.171229 -0.583117 -0.826135 5 6 0 -2.794496 -0.393315 -0.855397 6 6 0 -2.143955 0.431351 0.068743 7 6 0 -0.693785 0.647591 0.084938 8 6 0 0.222197 -0.229237 -0.474540 9 6 0 1.635607 -0.143319 -0.333349 10 6 0 2.295718 0.887473 0.392476 11 6 0 3.664192 0.923371 0.509160 12 6 0 4.446494 -0.069039 -0.100841 13 6 0 3.833047 -1.096696 -0.834643 14 6 0 2.464588 -1.125009 -0.944790 15 1 0 1.996385 -1.921193 -1.511890 16 1 0 4.442653 -1.854650 -1.304748 17 7 0 5.866389 -0.019633 0.027026 18 8 0 6.564531 -0.901962 -0.508879 19 8 0 6.359251 0.906958 0.698660 20 1 0 4.150946 1.713716 1.062469 21 1 0 1.715204 1.671485 0.860172 22 1 0 -0.136866 -1.012891 -1.132870 23 1 0 -0.354291 1.314709 0.862367 24 6 0 -2.940125 1.072742 1.031672 25 6 0 -4.310566 0.892630 1.078795 26 1 0 -4.912541 1.389718 1.829749 27 1 0 -2.468674 1.725677 1.757398 28 1 0 -2.226967 -0.898063 -1.627204 29 1 0 -4.630843 -1.227914 -1.561704 30 1 0 -8.031356 -0.809890 -0.396147 31 1 0 -6.848523 -0.497412 -1.688818 32 1 0 -6.651188 -1.911840 -0.615528 33 8 0 -0.747264 2.544819 -1.058660 34 1 0 0.135488 2.465067 -1.438113 35 1 0 -0.009288 -1.612886 1.353750 36 8 0 -0.102838 -2.308031 2.028260 37 1 0 -1.028214 -2.261801 2.293743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9039038 0.0965488 0.0939053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1528.2388574768 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.08D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.33D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.006191 -0.000012 -0.000589 Ang= -0.71 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27126147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1404. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1226 961. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1404. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2880 2423. Error on total polarization charges = 0.02512 SCF Done: E(RB3LYP) = -1012.42235450 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002534492 -0.002285987 -0.001376116 2 8 0.000957022 0.002509329 0.001711982 3 6 0.001830222 0.000297200 0.000186323 4 6 -0.000263132 0.000032473 0.000027885 5 6 0.000563125 0.000018718 0.000207583 6 6 0.000684043 0.000384220 0.000073109 7 6 0.000587824 -0.001832721 -0.001094050 8 6 -0.004840152 0.001694784 0.000724070 9 6 0.003351680 0.000402401 -0.000157081 10 6 0.000422239 0.000069455 0.000078939 11 6 -0.001068863 0.000164637 0.000040743 12 6 0.001655233 -0.001316773 -0.001368919 13 6 0.001240393 0.000757259 0.000295845 14 6 -0.000375336 -0.000186867 0.000027873 15 1 -0.000045618 0.000025499 -0.000011551 16 1 0.000264015 -0.000186367 -0.000114010 17 7 -0.003904471 0.000336705 0.003333204 18 8 -0.001720155 0.002783415 0.000025986 19 8 0.004053795 -0.002089672 -0.001987406 20 1 -0.000414744 -0.000138013 -0.000056734 21 1 0.000179186 -0.000129523 -0.000088685 22 1 -0.000201511 0.000096176 -0.000204867 23 1 -0.000386866 -0.000216552 0.000258895 24 6 -0.000066550 0.000084560 0.000115162 25 6 0.000209192 -0.000096055 0.000031216 26 1 -0.000010943 0.000002530 0.000011606 27 1 0.000070266 0.000010114 0.000006527 28 1 0.000060813 0.000074128 -0.000037817 29 1 0.000073929 0.000052127 -0.000028738 30 1 -0.000345548 -0.000380624 -0.000254967 31 1 -0.000063492 -0.000083718 -0.000197739 32 1 -0.000066086 -0.000187414 -0.000125248 33 8 -0.000881307 -0.000295820 0.000259925 34 1 0.001236700 -0.000105479 -0.000420681 35 1 -0.000496536 -0.000806908 0.000251966 36 8 0.000891345 0.000565653 -0.000430773 37 1 -0.000645223 -0.000022890 0.000286539 ------------------------------------------------------------------- Cartesian Forces: Max 0.004840152 RMS 0.001162637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007579607 RMS 0.001012902 Search for a saddle point. Step number 54 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 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 --- -0.06558 -0.00197 0.00073 0.00309 0.00341 Eigenvalues --- 0.00457 0.00525 0.00656 0.01000 0.01136 Eigenvalues --- 0.01423 0.01527 0.01613 0.01674 0.01720 Eigenvalues --- 0.01726 0.01861 0.01991 0.02092 0.02103 Eigenvalues --- 0.02189 0.02220 0.02348 0.02482 0.02599 Eigenvalues --- 0.02666 0.02706 0.02713 0.02765 0.02949 Eigenvalues --- 0.03802 0.04629 0.04878 0.05787 0.06230 Eigenvalues --- 0.07069 0.07514 0.07714 0.08412 0.08494 Eigenvalues --- 0.10401 0.10664 0.10870 0.11134 0.11197 Eigenvalues --- 0.11465 0.11758 0.11827 0.12139 0.12632 Eigenvalues --- 0.13159 0.13921 0.14740 0.15506 0.15604 Eigenvalues --- 0.16342 0.16752 0.17076 0.17319 0.17989 Eigenvalues --- 0.18852 0.19154 0.19287 0.19833 0.21487 Eigenvalues --- 0.23210 0.23998 0.26199 0.27089 0.27798 Eigenvalues --- 0.28664 0.29066 0.29412 0.32077 0.32947 Eigenvalues --- 0.33083 0.33315 0.33483 0.33839 0.33862 Eigenvalues --- 0.34656 0.34755 0.34920 0.34969 0.35123 Eigenvalues --- 0.35520 0.35782 0.36043 0.36563 0.38133 Eigenvalues --- 0.38726 0.39193 0.40687 0.41201 0.41689 Eigenvalues --- 0.42946 0.43154 0.43480 0.43633 0.44797 Eigenvalues --- 0.45923 0.47009 0.48109 0.48757 0.53959 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84938 0.19956 0.18644 -0.14434 -0.12314 R14 D23 D36 D24 D35 1 0.12081 0.11786 -0.11695 -0.10501 -0.10077 RFO step: Lambda0=1.000612331D-07 Lambda=-2.13009602D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05940975 RMS(Int)= 0.02040628 Iteration 2 RMS(Cart)= 0.01964098 RMS(Int)= 0.00157444 Iteration 3 RMS(Cart)= 0.00158794 RMS(Int)= 0.00006509 Iteration 4 RMS(Cart)= 0.00000540 RMS(Int)= 0.00006501 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68554 0.00457 0.00000 0.02275 0.02275 2.70829 R2 2.05435 0.00022 0.00000 0.00029 0.00029 2.05464 R3 2.06475 0.00017 0.00000 -0.00014 -0.00014 2.06461 R4 2.06508 0.00014 0.00000 -0.00036 -0.00036 2.06472 R5 2.57000 0.00203 0.00000 0.00826 0.00826 2.57826 R6 2.64104 -0.00002 0.00000 -0.00029 -0.00030 2.64074 R7 2.64323 0.00021 0.00000 0.00007 0.00006 2.64329 R8 2.62684 0.00020 0.00000 0.00046 0.00046 2.62730 R9 2.04236 -0.00005 0.00000 -0.00003 -0.00003 2.04233 R10 2.64380 -0.00038 0.00000 -0.00077 -0.00077 2.64303 R11 2.04627 0.00001 0.00000 0.00073 0.00073 2.04701 R12 2.77089 -0.00112 0.00000 -0.00785 -0.00785 2.76305 R13 2.65404 0.00000 0.00000 -0.00035 -0.00035 2.65369 R14 2.61907 -0.00271 0.00000 -0.01280 -0.01280 2.60627 R15 2.03941 -0.00014 0.00000 -0.00103 -0.00103 2.03839 R16 4.18742 -0.00021 0.00000 0.01413 0.01413 4.20155 R17 2.68916 0.00366 0.00000 0.02725 0.02725 2.71640 R18 2.04967 0.00009 0.00000 0.00152 0.00152 2.05119 R19 4.35487 0.00024 0.00000 -0.10865 -0.10865 4.24622 R20 2.68920 0.00029 0.00000 -0.00162 -0.00162 2.68758 R21 2.68898 -0.00021 0.00000 -0.00326 -0.00326 2.68572 R22 2.59631 -0.00011 0.00000 -0.00016 -0.00016 2.59615 R23 2.04441 -0.00022 0.00000 -0.00129 -0.00129 2.04312 R24 2.65167 0.00066 0.00000 0.00131 0.00131 2.65298 R25 2.04206 -0.00032 0.00000 -0.00016 -0.00016 2.04191 R26 2.65294 -0.00089 0.00000 -0.00304 -0.00304 2.64989 R27 2.69569 -0.00145 0.00000 -0.01084 -0.01084 2.68485 R28 2.59493 0.00023 0.00000 0.00220 0.00220 2.59713 R29 2.04153 0.00032 0.00000 0.00049 0.00049 2.04202 R30 2.04818 0.00000 0.00000 -0.00008 -0.00008 2.04809 R31 2.35504 -0.00311 0.00000 -0.00561 -0.00561 2.34943 R32 2.35464 -0.00082 0.00000 -0.00438 -0.00438 2.35026 R33 2.61355 0.00003 0.00000 0.00056 0.00056 2.61411 R34 2.04865 0.00004 0.00000 0.00062 0.00062 2.04927 R35 2.04702 0.00001 0.00000 0.00004 0.00004 2.04706 R36 1.82199 0.00130 0.00000 0.00390 0.00390 1.82589 R37 1.83891 -0.00045 0.00000 0.00039 0.00039 1.83930 R38 1.82134 0.00069 0.00000 0.00100 0.00100 1.82235 A1 1.84507 0.00077 0.00000 0.00285 0.00285 1.84791 A2 1.94118 0.00003 0.00000 -0.00231 -0.00231 1.93887 A3 1.94124 0.00011 0.00000 -0.00303 -0.00303 1.93821 A4 1.91074 -0.00030 0.00000 0.00050 0.00050 1.91124 A5 1.91031 -0.00034 0.00000 0.00158 0.00158 1.91189 A6 1.91396 -0.00025 0.00000 0.00058 0.00057 1.91453 A7 2.06558 0.00149 0.00000 0.00298 0.00298 2.06856 A8 2.17365 0.00006 0.00000 -0.00062 -0.00062 2.17303 A9 2.02648 0.00006 0.00000 -0.00053 -0.00053 2.02595 A10 2.08306 -0.00012 0.00000 0.00115 0.00114 2.08420 A11 2.09061 -0.00001 0.00000 -0.00065 -0.00065 2.08995 A12 2.11162 0.00007 0.00000 0.00041 0.00041 2.11203 A13 2.08096 -0.00006 0.00000 0.00024 0.00024 2.08120 A14 2.12599 0.00002 0.00000 -0.00108 -0.00107 2.12493 A15 2.06059 0.00007 0.00000 0.00255 0.00255 2.06314 A16 2.09656 -0.00009 0.00000 -0.00149 -0.00150 2.09506 A17 2.15808 -0.00061 0.00000 -0.00591 -0.00595 2.15213 A18 2.04709 0.00017 0.00000 0.00251 0.00249 2.04958 A19 2.07800 0.00044 0.00000 0.00331 0.00326 2.08126 A20 2.16022 -0.00016 0.00000 -0.00139 -0.00136 2.15886 A21 1.99351 -0.00026 0.00000 -0.00719 -0.00718 1.98633 A22 1.66764 0.00078 0.00000 0.01914 0.01915 1.68680 A23 2.06459 0.00039 0.00000 0.01041 0.01037 2.07496 A24 1.92761 -0.00090 0.00000 -0.01749 -0.01747 1.91014 A25 1.42034 0.00025 0.00000 -0.00722 -0.00710 1.41323 A26 2.18729 0.00039 0.00000 0.00414 0.00417 2.19146 A27 2.07524 -0.00035 0.00000 -0.00221 -0.00233 2.07291 A28 1.56400 -0.00004 0.00000 0.03914 0.03915 1.60315 A29 2.01822 -0.00006 0.00000 -0.00318 -0.00326 2.01496 A30 1.62813 0.00015 0.00000 -0.01919 -0.01930 1.60883 A31 1.58528 0.00001 0.00000 -0.00488 -0.00487 1.58041 A32 2.15924 0.00061 0.00000 0.00231 0.00231 2.16155 A33 2.08788 -0.00041 0.00000 -0.00417 -0.00417 2.08371 A34 2.03605 -0.00021 0.00000 0.00186 0.00186 2.03792 A35 2.12266 0.00020 0.00000 0.00009 0.00009 2.12275 A36 2.09038 -0.00003 0.00000 -0.00010 -0.00010 2.09028 A37 2.07011 -0.00017 0.00000 0.00001 0.00001 2.07011 A38 2.09429 -0.00018 0.00000 -0.00102 -0.00103 2.09326 A39 2.10744 -0.00022 0.00000 -0.00369 -0.00369 2.10375 A40 2.08144 0.00040 0.00000 0.00470 0.00470 2.08613 A41 2.09593 -0.00015 0.00000 -0.00024 -0.00024 2.09569 A42 2.08457 0.00362 0.00000 0.01907 0.01907 2.10364 A43 2.10267 -0.00347 0.00000 -0.01883 -0.01883 2.08384 A44 2.08574 0.00040 0.00000 0.00140 0.00139 2.08714 A45 2.08801 -0.00030 0.00000 -0.00177 -0.00177 2.08624 A46 2.10944 -0.00009 0.00000 0.00038 0.00038 2.10981 A47 2.13162 -0.00007 0.00000 -0.00205 -0.00205 2.12958 A48 2.07140 -0.00002 0.00000 0.00095 0.00095 2.07235 A49 2.08015 0.00008 0.00000 0.00111 0.00111 2.08126 A50 2.08810 -0.00384 0.00000 -0.02217 -0.02263 2.06547 A51 2.05758 0.00758 0.00000 0.04233 0.04187 2.09945 A52 2.13731 -0.00370 0.00000 -0.01914 -0.01960 2.11771 A53 2.12423 -0.00016 0.00000 -0.00189 -0.00188 2.12235 A54 2.08002 0.00002 0.00000 0.00051 0.00050 2.08052 A55 2.07893 0.00014 0.00000 0.00138 0.00137 2.08030 A56 2.09535 0.00010 0.00000 -0.00006 -0.00006 2.09529 A57 2.07659 -0.00006 0.00000 -0.00007 -0.00007 2.07652 A58 2.11124 -0.00004 0.00000 0.00014 0.00013 2.11138 A59 1.68121 0.00001 0.00000 -0.00806 -0.00806 1.67316 A60 1.82241 0.00022 0.00000 0.00185 0.00185 1.82425 A61 3.12929 0.00068 0.00000 0.00143 0.00143 3.13072 A62 2.98765 0.00054 0.00000 0.01488 0.01488 3.00253 D1 -3.12508 -0.00004 0.00000 -0.02078 -0.02078 3.13733 D2 -1.05269 0.00007 0.00000 -0.01971 -0.01971 -1.07240 D3 1.08619 -0.00015 0.00000 -0.02275 -0.02274 1.06345 D4 -0.02576 0.00019 0.00000 0.04887 0.04887 0.02312 D5 3.11670 0.00018 0.00000 0.04681 0.04681 -3.11968 D6 -3.13603 0.00001 0.00000 0.00137 0.00136 -3.13467 D7 0.00687 0.00001 0.00000 0.00231 0.00231 0.00918 D8 0.00467 0.00002 0.00000 0.00349 0.00349 0.00816 D9 -3.13561 0.00002 0.00000 0.00444 0.00444 -3.13117 D10 3.13956 0.00001 0.00000 0.00004 0.00004 3.13960 D11 -0.00308 0.00001 0.00000 0.00175 0.00176 -0.00133 D12 -0.00121 0.00000 0.00000 -0.00191 -0.00192 -0.00313 D13 3.13932 0.00001 0.00000 -0.00020 -0.00019 3.13913 D14 -0.00087 -0.00002 0.00000 -0.00215 -0.00214 -0.00301 D15 -3.13237 -0.00001 0.00000 -0.00042 -0.00041 -3.13278 D16 3.13943 -0.00003 0.00000 -0.00307 -0.00307 3.13636 D17 0.00793 -0.00001 0.00000 -0.00135 -0.00134 0.00659 D18 3.12845 -0.00010 0.00000 -0.01636 -0.01633 3.11212 D19 -0.00618 0.00001 0.00000 -0.00080 -0.00080 -0.00698 D20 -0.02344 -0.00012 0.00000 -0.01810 -0.01807 -0.04151 D21 3.12512 -0.00001 0.00000 -0.00254 -0.00254 3.12258 D22 -0.38906 0.00026 0.00000 -0.03763 -0.03766 -0.42673 D23 3.13961 0.00026 0.00000 -0.04508 -0.04509 3.09451 D24 1.69054 -0.00035 0.00000 -0.04529 -0.04527 1.64527 D25 2.74545 0.00014 0.00000 -0.05345 -0.05346 2.69199 D26 -0.00906 0.00014 0.00000 -0.06090 -0.06090 -0.06996 D27 -1.45813 -0.00047 0.00000 -0.06111 -0.06107 -1.51920 D28 0.00973 0.00000 0.00000 0.00243 0.00242 0.01215 D29 -3.13240 -0.00004 0.00000 -0.00335 -0.00337 -3.13577 D30 -3.12523 0.00012 0.00000 0.01728 0.01733 -3.10790 D31 0.01582 0.00008 0.00000 0.01150 0.01155 0.02737 D32 -2.99452 0.00001 0.00000 -0.00143 -0.00147 -2.99599 D33 0.22534 0.00017 0.00000 0.01901 0.01898 0.24432 D34 -1.35825 0.00018 0.00000 0.00298 0.00303 -1.35522 D35 -0.25460 -0.00012 0.00000 0.00257 0.00257 -0.25203 D36 2.96525 0.00004 0.00000 0.02301 0.02303 2.98828 D37 1.38167 0.00005 0.00000 0.00698 0.00707 1.38874 D38 1.33518 -0.00017 0.00000 -0.01164 -0.01170 1.32348 D39 -1.72815 -0.00001 0.00000 0.00881 0.00876 -1.71939 D40 2.97144 0.00000 0.00000 -0.00722 -0.00720 2.96425 D41 -2.66343 -0.00016 0.00000 0.21849 0.21851 -2.44493 D42 -0.40818 -0.00029 0.00000 0.22011 0.22001 -0.18818 D43 1.63509 0.00019 0.00000 0.22841 0.22849 1.86358 D44 -0.02193 0.00009 0.00000 -0.00165 -0.00167 -0.02360 D45 3.12422 0.00008 0.00000 -0.00336 -0.00338 3.12084 D46 3.04367 -0.00008 0.00000 -0.02148 -0.02150 3.02217 D47 -0.09336 -0.00009 0.00000 -0.02319 -0.02321 -0.11658 D48 -1.62507 0.00000 0.00000 -0.03642 -0.03638 -1.66145 D49 1.52108 -0.00001 0.00000 -0.03813 -0.03809 1.48299 D50 0.61702 -0.00023 0.00000 0.34841 0.34856 0.96558 D51 2.80799 0.00015 0.00000 0.35449 0.35439 -3.12081 D52 -1.45777 0.00011 0.00000 0.35125 0.35120 -1.10656 D53 3.13343 -0.00001 0.00000 0.00047 0.00047 3.13390 D54 -0.01775 -0.00003 0.00000 -0.00013 -0.00013 -0.01788 D55 -0.01259 -0.00000 0.00000 0.00212 0.00212 -0.01047 D56 3.11941 -0.00001 0.00000 0.00152 0.00152 3.12093 D57 -3.13421 -0.00001 0.00000 -0.00129 -0.00129 -3.13550 D58 0.00340 0.00003 0.00000 0.00085 0.00085 0.00426 D59 0.01162 -0.00003 0.00000 -0.00288 -0.00288 0.00874 D60 -3.13395 0.00001 0.00000 -0.00074 -0.00074 -3.13469 D61 0.00516 0.00001 0.00000 0.00149 0.00149 0.00665 D62 3.13990 -0.00001 0.00000 -0.00102 -0.00102 3.13888 D63 -3.12695 0.00003 0.00000 0.00208 0.00208 -3.12487 D64 0.00779 0.00001 0.00000 -0.00043 -0.00042 0.00736 D65 0.00390 -0.00000 0.00000 -0.00452 -0.00452 -0.00062 D66 3.14071 -0.00005 0.00000 -0.00437 -0.00437 3.13633 D67 -3.13094 0.00002 0.00000 -0.00201 -0.00201 -3.13295 D68 0.00587 -0.00003 0.00000 -0.00187 -0.00186 0.00401 D69 -0.00488 -0.00002 0.00000 0.00378 0.00378 -0.00110 D70 3.13710 -0.00003 0.00000 0.00148 0.00148 3.13859 D71 3.14154 0.00001 0.00000 0.00353 0.00353 -3.13811 D72 0.00035 0.00001 0.00000 0.00123 0.00123 0.00158 D73 3.13679 0.00112 0.00000 0.01262 0.01261 -3.13378 D74 0.01534 -0.00111 0.00000 -0.04264 -0.04263 -0.02729 D75 -0.00960 0.00107 0.00000 0.01282 0.01281 0.00321 D76 -3.13106 -0.00116 0.00000 -0.04244 -0.04243 3.10969 D77 -0.00317 0.00004 0.00000 -0.00001 -0.00001 -0.00318 D78 -3.14076 -0.00000 0.00000 -0.00216 -0.00217 3.14025 D79 3.13802 0.00004 0.00000 0.00232 0.00232 3.14034 D80 0.00043 0.00000 0.00000 0.00016 0.00017 0.00059 D81 -0.00619 -0.00001 0.00000 -0.00108 -0.00107 -0.00726 D82 3.13648 -0.00002 0.00000 -0.00283 -0.00283 3.13365 D83 3.13595 0.00003 0.00000 0.00469 0.00471 3.14066 D84 -0.00457 0.00002 0.00000 0.00294 0.00295 -0.00162 Item Value Threshold Converged? Maximum Force 0.007580 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.449522 0.001800 NO RMS Displacement 0.071363 0.001200 NO Predicted change in Energy=-1.279713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.025567 -0.985483 -0.222192 2 8 0 -6.308288 0.004771 0.525386 3 6 0 -4.961643 0.115077 0.336046 4 6 0 -4.222769 -0.657975 -0.563529 5 6 0 -2.849709 -0.467807 -0.670720 6 6 0 -2.176487 0.486062 0.099396 7 6 0 -0.729851 0.690054 0.040323 8 6 0 0.163912 -0.280543 -0.361250 9 6 0 1.595671 -0.185386 -0.275809 10 6 0 2.285631 0.955740 0.218614 11 6 0 3.657148 0.994069 0.288341 12 6 0 4.411608 -0.108790 -0.142253 13 6 0 3.766793 -1.249110 -0.642481 14 6 0 2.394278 -1.279244 -0.706598 15 1 0 1.901607 -2.162869 -1.095330 16 1 0 4.356184 -2.091911 -0.974108 17 7 0 5.830794 -0.080291 -0.081736 18 8 0 6.458732 -1.076039 -0.481598 19 8 0 6.420956 0.935252 0.327142 20 1 0 4.163414 1.871312 0.664750 21 1 0 1.726426 1.822965 0.541331 22 1 0 -0.215586 -1.163734 -0.865375 23 1 0 -0.377942 1.496244 0.664616 24 6 0 -2.942653 1.258735 0.987063 25 6 0 -4.308628 1.079044 1.111220 26 1 0 -4.888681 1.675884 1.804593 27 1 0 -2.450735 2.010631 1.594228 28 1 0 -2.302696 -1.074802 -1.381861 29 1 0 -4.702433 -1.403307 -1.181944 30 1 0 -8.064080 -0.897550 0.087501 31 1 0 -6.948152 -0.799806 -1.296057 32 1 0 -6.660165 -1.989767 0.005123 33 8 0 -0.762474 2.331829 -1.458627 34 1 0 0.011531 2.030309 -1.952169 35 1 0 0.029405 -1.328235 1.622000 36 8 0 -0.026800 -1.895508 2.410911 37 1 0 -0.969023 -2.072741 2.514676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433166 0.000000 3 C 2.404713 1.364357 0.000000 4 C 2.842437 2.444250 1.397419 0.000000 5 C 4.231661 3.689955 2.411140 1.390305 0.000000 6 C 5.077641 4.181494 2.819703 2.436301 1.398633 7 C 6.520152 5.641264 4.280902 3.792400 2.517940 8 C 7.225295 6.538876 5.187875 4.407532 3.035251 9 C 8.658451 7.946738 6.592648 5.844687 4.471814 10 C 9.521611 8.651815 7.296813 6.750933 5.402696 11 C 10.876565 10.017226 8.663628 8.096173 6.737660 12 C 11.471005 10.741267 9.388116 8.662075 7.289369 13 C 10.803758 10.219755 8.888427 8.011790 6.662532 14 C 9.436866 8.882631 7.559155 6.647688 5.306517 15 H 9.046715 8.644522 7.371708 6.328942 5.062463 16 H 11.460097 10.971578 9.664844 8.707651 7.392879 17 N 12.888954 12.154553 10.802288 10.081666 8.709088 18 O 13.487099 12.852198 11.511398 10.689994 9.330209 19 O 13.594115 12.764746 11.412113 10.799100 9.429185 20 H 11.581936 10.637667 9.298338 8.845001 7.512580 21 H 9.223217 8.237883 6.905744 6.539778 5.259061 22 H 6.842609 6.357723 5.060023 4.050237 2.731448 23 H 7.150966 6.116607 4.798531 4.575117 3.427864 24 C 4.813419 3.621198 2.410000 2.777915 2.395377 25 C 3.663607 2.344334 1.398769 2.414413 2.774257 26 H 3.969510 2.538557 2.144311 3.390919 3.857459 27 H 5.762392 4.477344 3.388333 3.862314 3.381098 28 H 4.863983 4.565943 3.381866 2.128402 1.083230 29 H 2.548068 2.734306 2.162631 1.080756 2.137544 30 H 1.087267 2.022061 3.272965 3.903448 5.286704 31 H 1.092545 2.091512 2.728917 2.825672 4.159147 32 H 1.092602 2.091094 2.724859 2.835125 4.158450 33 O 7.194419 6.333053 5.076205 4.659803 3.579847 34 H 7.849113 7.083869 5.799699 5.204276 4.008664 35 H 7.300079 6.568548 5.352325 4.827708 3.779709 36 O 7.532869 6.828130 5.718408 5.290079 4.416288 37 H 6.734560 6.064741 5.047176 4.697209 4.032313 6 7 8 9 10 6 C 0.000000 7 C 1.462142 0.000000 8 C 2.505463 1.379177 0.000000 9 C 3.849779 2.504873 1.437460 0.000000 10 C 4.488352 3.032409 2.523159 1.422206 0.000000 11 C 5.858760 4.404508 3.774825 2.441120 1.373823 12 C 6.619308 5.206350 4.256804 2.820143 2.404835 13 C 6.235687 4.944329 3.741386 2.445349 2.792256 14 C 4.965665 3.767786 2.468037 1.421224 2.421358 15 H 5.007500 4.043940 2.664885 2.162325 3.405825 16 H 7.104516 5.885249 4.607798 3.426790 3.872719 17 N 8.029329 6.606845 5.677305 4.240870 3.705638 18 O 8.794585 7.420729 6.346028 4.948230 4.693954 19 O 8.612181 7.160756 6.411135 4.990266 4.136800 20 H 6.514053 5.072408 4.656090 3.421690 2.136207 21 H 4.149138 2.750962 2.771435 2.172163 1.081173 22 H 2.738201 2.126332 1.085443 2.141355 3.453011 23 H 2.138856 1.078667 2.122022 2.758156 2.754212 24 C 1.404274 2.473097 3.719955 4.927141 5.293134 25 C 2.433401 3.755766 4.901046 6.195432 6.655539 26 H 3.417509 4.623892 5.834996 7.059690 7.382729 27 H 2.152683 2.668330 3.988703 4.969199 5.043637 28 H 2.155539 2.758834 2.785075 4.148695 5.266627 29 H 3.404695 4.653763 5.061170 6.478466 7.507310 30 H 6.047997 7.504241 8.263287 9.692779 10.515151 31 H 5.135127 6.532447 7.192005 8.626432 9.520447 32 H 5.122693 6.507788 7.044409 8.455385 9.420661 33 O 2.798879 2.223362 2.981093 3.646406 3.741350 34 H 3.373580 2.513156 2.809676 3.198278 3.322427 35 H 3.236657 2.674259 2.247004 2.713111 3.503797 36 O 3.954255 3.577583 3.213932 3.574269 4.275877 37 H 3.720083 3.716539 3.573019 4.233978 5.003636 11 12 13 14 15 11 C 0.000000 12 C 1.403895 0.000000 13 C 2.431112 1.402263 0.000000 14 C 2.784366 2.399597 1.374342 0.000000 15 H 3.868168 3.380488 2.125782 1.083804 0.000000 16 H 3.406714 2.151237 1.080588 2.140342 2.458593 17 N 2.452743 1.420762 2.437349 3.692910 4.561032 18 O 3.567497 2.289420 2.702290 4.075746 4.724961 19 O 2.764706 2.312539 3.571580 4.710281 5.660945 20 H 1.080530 2.152594 3.406346 3.864769 4.948562 21 H 2.116308 3.377746 3.873262 3.409847 4.312334 22 H 4.580965 4.800701 3.989526 2.617240 2.352372 23 H 4.083590 5.115365 5.140457 4.155570 4.656486 24 C 6.641960 7.565093 7.345840 6.147574 6.285745 25 C 8.008616 8.889582 8.585348 7.334503 7.344786 26 H 8.706037 9.668022 9.458383 8.251082 8.321874 27 H 6.328110 7.389118 7.367933 6.292157 6.602629 28 H 6.526066 6.895772 6.116843 4.749667 4.352258 29 H 8.819962 9.264042 8.487791 7.113695 6.648141 30 H 11.874584 12.502708 11.858585 10.495406 10.115090 31 H 10.872014 11.439096 10.744258 9.373277 8.956364 32 H 10.743856 11.231382 10.473272 9.110123 8.633939 33 O 4.937060 5.870314 5.831251 4.854944 5.237521 34 H 4.402749 5.216533 5.154791 4.264044 4.678600 35 H 4.509131 4.878866 4.370607 3.319246 3.403768 36 O 5.140665 5.423143 4.912473 3.995031 4.010482 37 H 5.980246 6.314077 5.750997 4.724198 4.613110 16 17 18 19 20 16 H 0.000000 17 N 2.649040 0.000000 18 O 2.386476 1.243266 0.000000 19 O 3.888476 1.243705 2.168129 0.000000 20 H 4.293035 2.673229 3.907618 2.467120 0.000000 21 H 4.953629 4.566885 5.643167 4.782522 2.440590 22 H 4.666307 6.192467 6.685918 7.061977 5.543323 23 H 6.162160 6.449102 7.393954 6.830345 4.556818 24 C 8.267167 8.939167 9.797662 9.392407 7.139701 25 C 9.459520 10.274974 11.095833 10.759156 8.520712 26 H 10.362673 11.024951 11.898048 11.429755 9.125671 27 H 8.352326 8.704283 9.654802 9.026010 6.680593 28 H 6.748441 8.296568 8.807559 9.113896 7.394510 29 H 9.087129 10.672849 11.187904 11.466298 9.629987 30 H 12.522639 13.919917 14.535055 14.602495 12.550356 31 H 11.382496 12.856661 13.434441 13.578595 11.595108 32 H 11.060257 12.636365 13.159683 13.408026 11.510556 33 O 6.782691 7.154393 8.044500 7.532667 5.383789 34 H 6.068386 6.466605 7.306051 6.890220 4.910364 35 H 5.103332 6.173832 6.769415 6.903040 5.314458 36 O 5.541434 6.619647 7.148446 7.343627 5.898806 37 H 6.366304 7.546438 8.071098 8.273157 6.731990 21 22 23 24 25 21 H 0.000000 22 H 3.830222 0.000000 23 H 2.133146 3.072900 0.000000 24 C 4.724122 4.091061 2.595790 0.000000 25 C 6.107378 5.068528 3.977915 1.383327 0.000000 26 H 6.736253 6.085226 4.656027 2.151603 1.083257 27 H 4.311901 4.595882 2.329216 1.084425 2.133756 28 H 5.322550 2.151905 3.808283 3.386258 3.857236 29 H 7.396535 4.504377 5.524346 3.858482 3.402315 30 H 10.171586 7.910606 8.070937 5.629191 4.365586 31 H 9.246795 6.756136 7.230750 5.049183 4.036353 32 H 9.228183 6.555357 7.214813 5.033575 4.021291 33 O 3.233172 3.587477 2.313921 3.447624 4.555084 34 H 3.033381 3.381510 2.698977 4.238114 5.380802 35 H 3.738687 2.504818 3.010015 3.991076 4.987426 36 O 4.516212 3.362318 3.831035 4.525350 5.373194 37 H 5.131867 3.580322 4.063219 4.162637 4.801708 26 27 28 29 30 26 H 0.000000 27 H 2.469796 0.000000 28 H 4.940352 4.289395 0.000000 29 H 4.293658 4.942898 2.430354 0.000000 30 H 4.433297 6.499029 5.948444 3.628767 0.000000 31 H 4.470401 6.039789 4.654380 2.328194 1.780191 32 H 4.451207 6.020609 4.663521 2.363425 1.780647 33 O 5.301363 3.503330 3.739426 5.436089 8.132210 34 H 6.184736 4.317415 3.914410 5.882552 8.828822 35 H 5.765903 4.159314 3.811312 5.500730 8.248919 36 O 6.063031 4.669085 4.498709 5.917129 8.425676 37 H 5.469929 4.440340 4.237637 5.296366 7.590263 31 32 33 34 35 31 H 0.000000 32 H 1.786621 0.000000 33 O 6.935141 7.456642 0.000000 34 H 7.541699 8.031409 0.966221 0.000000 35 H 7.581595 6.913918 4.849062 4.904571 0.000000 36 O 7.927628 7.056786 5.777969 5.869410 0.973314 37 H 7.203612 6.220437 5.935490 6.144038 1.532325 36 37 36 O 0.000000 37 H 0.964345 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.981707 -0.923160 -0.665571 2 8 0 -6.293526 -0.090658 0.276401 3 6 0 -4.942633 0.054669 0.152152 4 6 0 -4.172285 -0.534443 -0.853974 5 6 0 -2.797956 -0.326123 -0.881752 6 6 0 -2.154236 0.466357 0.074163 7 6 0 -0.707882 0.679268 0.098455 8 6 0 0.203857 -0.197467 -0.451270 9 6 0 1.631789 -0.118670 -0.306044 10 6 0 2.299151 0.909644 0.414974 11 6 0 3.667714 0.935528 0.532254 12 6 0 4.441960 -0.065778 -0.075075 13 6 0 3.819889 -1.092162 -0.800270 14 6 0 2.450108 -1.111055 -0.910531 15 1 0 1.975090 -1.906175 -1.473356 16 1 0 4.424471 -1.856859 -1.266521 17 7 0 5.858509 -0.047766 0.032760 18 8 0 6.504665 -0.949790 -0.528084 19 8 0 6.429492 0.873218 0.643143 20 1 0 4.156728 1.726715 1.082194 21 1 0 1.724842 1.700037 0.877991 22 1 0 -0.154624 -0.970322 -1.123857 23 1 0 -0.380020 1.353845 0.873681 24 6 0 -2.951508 1.057312 1.067700 25 6 0 -4.319327 0.856094 1.114318 26 1 0 -4.923642 1.311129 1.889684 27 1 0 -2.482831 1.681932 1.820143 28 1 0 -2.226072 -0.787818 -1.677474 29 1 0 -4.628425 -1.150485 -1.615855 30 1 0 -8.029501 -0.896147 -0.376523 31 1 0 -6.873769 -0.538536 -1.682462 32 1 0 -6.616482 -1.951917 -0.620308 33 8 0 -0.707090 2.573874 -1.065078 34 1 0 0.083192 2.371445 -1.582822 35 1 0 0.017693 -1.599968 1.294400 36 8 0 -0.058052 -2.305691 1.960401 37 1 0 -1.001727 -2.500231 2.000323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9057040 0.0965987 0.0938401 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1528.4400847437 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.97D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 -0.005885 -0.000471 0.000266 Ang= -0.68 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= 27216432. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1611. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2961 376. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 438. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2959 99. Error on total polarization charges = 0.02500 SCF Done: E(RB3LYP) = -1012.42206919 A.U. after 15 cycles NFock= 15 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 0.001572596 0.001404885 0.000654884 2 8 -0.000297102 -0.001302182 -0.001118056 3 6 -0.001395314 -0.000367605 0.000163288 4 6 0.000229739 -0.000041189 -0.000060286 5 6 -0.000715700 -0.000212310 0.000116557 6 6 -0.001188047 -0.000880827 -0.000074356 7 6 0.000501635 0.002234068 0.000361249 8 6 0.006497636 -0.000546947 -0.001099248 9 6 -0.004777439 -0.000081717 -0.000709721 10 6 -0.000807273 -0.000354001 0.000156071 11 6 0.001288261 -0.000251406 -0.000044355 12 6 -0.001922408 0.001156298 0.001968784 13 6 -0.001569483 -0.000874945 -0.000219716 14 6 0.000354070 0.000248627 -0.000072334 15 1 0.000072566 0.000006009 -0.000029751 16 1 -0.000311131 0.000233645 0.000091792 17 7 0.003683105 0.000389202 -0.005677948 18 8 0.002029440 -0.003387291 0.000744403 19 8 -0.003733226 0.002201718 0.002974866 20 1 0.000409384 0.000106329 0.000079920 21 1 -0.000222790 0.000176255 0.000000274 22 1 0.000404665 -0.000018034 0.000671236 23 1 0.001012487 -0.000291467 0.000555079 24 6 -0.000035193 0.000027510 -0.000332226 25 6 -0.000287606 -0.000061464 -0.000122692 26 1 0.000017444 -0.000013699 0.000006254 27 1 -0.000083011 -0.000047500 -0.000092752 28 1 -0.000239869 0.000173938 0.000085443 29 1 -0.000068221 -0.000038728 0.000030235 30 1 0.000242479 0.000283787 0.000219968 31 1 -0.000040172 0.000070051 0.000106159 32 1 0.000095247 0.000119795 0.000051349 33 8 0.000308989 0.000155983 -0.000975492 34 1 -0.000599401 0.000253945 0.000952187 35 1 -0.000727972 -0.000477283 0.000072856 36 8 0.000392920 -0.000053383 0.000557458 37 1 -0.000091305 0.000059931 0.000008622 ------------------------------------------------------------------- Cartesian Forces: Max 0.006497636 RMS 0.001330824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007632750 RMS 0.001086737 Search for a saddle point. Step number 55 out of a maximum of 194 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 --- -0.06558 -0.00120 0.00090 0.00333 0.00348 Eigenvalues --- 0.00477 0.00526 0.00656 0.01000 0.01142 Eigenvalues --- 0.01423 0.01527 0.01615 0.01674 0.01721 Eigenvalues --- 0.01726 0.01862 0.01992 0.02092 0.02104 Eigenvalues --- 0.02189 0.02220 0.02348 0.02482 0.02599 Eigenvalues --- 0.02667 0.02706 0.02713 0.02765 0.02949 Eigenvalues --- 0.03802 0.04629 0.04880 0.05788 0.06236 Eigenvalues --- 0.07087 0.07636 0.07727 0.08412 0.08495 Eigenvalues --- 0.10401 0.10666 0.10878 0.11135 0.11198 Eigenvalues --- 0.11467 0.11758 0.11838 0.12153 0.12632 Eigenvalues --- 0.13169 0.13921 0.14756 0.15524 0.15609 Eigenvalues --- 0.16342 0.16754 0.17077 0.17330 0.17990 Eigenvalues --- 0.18853 0.19154 0.19298 0.19834 0.21492 Eigenvalues --- 0.23221 0.24018 0.26442 0.27111 0.27801 Eigenvalues --- 0.28677 0.29069 0.29473 0.32087 0.32958 Eigenvalues --- 0.33090 0.33360 0.33483 0.33848 0.33864 Eigenvalues --- 0.34658 0.34756 0.34920 0.34972 0.35135 Eigenvalues --- 0.35521 0.35791 0.36049 0.36601 0.38148 Eigenvalues --- 0.38729 0.39200 0.40787 0.41236 0.41706 Eigenvalues --- 0.42947 0.43158 0.43484 0.43636 0.44809 Eigenvalues --- 0.45928 0.47009 0.48116 0.48758 0.53999 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84933 0.19957 0.18648 -0.14477 -0.12334 R14 D36 D23 D24 D35 1 0.12077 -0.11747 0.11708 -0.10517 -0.10114 RFO step: Lambda0=2.754661295D-07 Lambda=-1.66760386D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05076679 RMS(Int)= 0.02831951 Iteration 2 RMS(Cart)= 0.02410691 RMS(Int)= 0.00368476 Iteration 3 RMS(Cart)= 0.00368819 RMS(Int)= 0.00017074 Iteration 4 RMS(Cart)= 0.00005364 RMS(Int)= 0.00016104 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70829 -0.00277 0.00000 -0.01037 -0.01037 2.69792 R2 2.05464 -0.00014 0.00000 -0.00024 -0.00024 2.05440 R3 2.06461 -0.00010 0.00000 0.00020 0.00020 2.06481 R4 2.06472 -0.00006 0.00000 0.00003 0.00003 2.06475 R5 2.57826 -0.00161 0.00000 -0.00583 -0.00583 2.57243 R6 2.64074 -0.00009 0.00000 0.00008 0.00008 2.64081 R7 2.64329 -0.00037 0.00000 -0.00046 -0.00046 2.64283 R8 2.62730 -0.00014 0.00000 -0.00020 -0.00020 2.62710 R9 2.04233 0.00004 0.00000 0.00006 0.00006 2.04239 R10 2.64303 0.00047 0.00000 0.00098 0.00098 2.64401 R11 2.04701 -0.00027 0.00000 -0.00075 -0.00075 2.04626 R12 2.76305 0.00228 0.00000 0.01168 0.01168 2.77472 R13 2.65369 -0.00003 0.00000 0.00017 0.00017 2.65387 R14 2.60627 0.00178 0.00000 0.01288 0.01288 2.61915 R15 2.03839 0.00043 0.00000 0.00201 0.00201 2.04039 R16 4.20155 0.00033 0.00000 0.02201 0.02201 4.22355 R17 2.71640 -0.00556 0.00000 -0.02772 -0.02772 2.68868 R18 2.05119 -0.00044 0.00000 -0.00155 -0.00155 2.04964 R19 4.24622 0.00082 0.00000 0.19480 0.19480 4.44102 R20 2.68758 -0.00064 0.00000 -0.00078 -0.00078 2.68680 R21 2.68572 0.00008 0.00000 0.00183 0.00183 2.68755 R22 2.59615 0.00021 0.00000 0.00092 0.00092 2.59707 R23 2.04312 0.00026 0.00000 0.00091 0.00091 2.04403 R24 2.65298 -0.00074 0.00000 -0.00200 -0.00201 2.65097 R25 2.04191 0.00031 0.00000 0.00004 0.00004 2.04195 R26 2.64989 0.00107 0.00000 0.00216 0.00216 2.65205 R27 2.68485 0.00188 0.00000 0.00972 0.00972 2.69457 R28 2.59713 -0.00035 0.00000 -0.00156 -0.00157 2.59557 R29 2.04202 -0.00038 0.00000 -0.00053 -0.00053 2.04148 R30 2.04809 -0.00003 0.00000 0.00005 0.00005 2.04814 R31 2.34943 0.00350 0.00000 0.00500 0.00500 2.35444 R32 2.35026 0.00101 0.00000 0.00403 0.00403 2.35429 R33 2.61411 0.00006 0.00000 -0.00024 -0.00024 2.61387 R34 2.04927 -0.00012 0.00000 -0.00052 -0.00052 2.04875 R35 2.04706 -0.00001 0.00000 -0.00000 -0.00000 2.04706 R36 1.82589 -0.00104 0.00000 -0.00420 -0.00420 1.82169 R37 1.83930 0.00044 0.00000 0.00108 0.00108 1.84038 R38 1.82235 0.00008 0.00000 0.00025 0.00025 1.82260 A1 1.84791 -0.00062 0.00000 -0.00303 -0.00303 1.84488 A2 1.93887 0.00009 0.00000 0.00122 0.00122 1.94009 A3 1.93821 -0.00010 0.00000 0.00128 0.00128 1.93949 A4 1.91124 0.00020 0.00000 0.00050 0.00050 1.91173 A5 1.91189 0.00025 0.00000 -0.00042 -0.00042 1.91146 A6 1.91453 0.00017 0.00000 0.00034 0.00034 1.91487 A7 2.06856 -0.00095 0.00000 -0.00198 -0.00198 2.06658 A8 2.17303 0.00007 0.00000 0.00123 0.00123 2.17426 A9 2.02595 -0.00006 0.00000 0.00010 0.00010 2.02605 A10 2.08420 -0.00001 0.00000 -0.00134 -0.00134 2.08286 A11 2.08995 0.00001 0.00000 0.00045 0.00045 2.09040 A12 2.11203 -0.00007 0.00000 -0.00027 -0.00027 2.11176 A13 2.08120 0.00006 0.00000 -0.00019 -0.00019 2.08101 A14 2.12493 0.00023 0.00000 0.00156 0.00156 2.12649 A15 2.06314 -0.00022 0.00000 -0.00177 -0.00177 2.06137 A16 2.09506 -0.00001 0.00000 0.00020 0.00020 2.09526 A17 2.15213 0.00102 0.00000 0.00699 0.00698 2.15912 A18 2.04958 -0.00055 0.00000 -0.00298 -0.00299 2.04659 A19 2.08126 -0.00047 0.00000 -0.00390 -0.00391 2.07735 A20 2.15886 0.00006 0.00000 -0.00170 -0.00171 2.15714 A21 1.98633 0.00058 0.00000 0.01128 0.01127 1.99760 A22 1.68680 -0.00031 0.00000 -0.00497 -0.00498 1.68182 A23 2.07496 -0.00069 0.00000 -0.01263 -0.01264 2.06232 A24 1.91014 0.00037 0.00000 0.00520 0.00523 1.91537 A25 1.41323 0.00014 0.00000 0.00993 0.00998 1.42322 A26 2.19146 -0.00053 0.00000 -0.00040 -0.00041 2.19105 A27 2.07291 0.00049 0.00000 -0.00209 -0.00161 2.07131 A28 1.60315 -0.00038 0.00000 -0.07764 -0.07762 1.52553 A29 2.01496 0.00004 0.00000 0.00311 0.00260 2.01757 A30 1.60883 0.00045 0.00000 0.04837 0.04826 1.65709 A31 1.58041 -0.00013 0.00000 0.02725 0.02705 1.60746 A32 2.16155 -0.00089 0.00000 -0.00197 -0.00197 2.15958 A33 2.08371 0.00052 0.00000 0.00283 0.00283 2.08654 A34 2.03792 0.00036 0.00000 -0.00085 -0.00085 2.03707 A35 2.12275 -0.00026 0.00000 -0.00040 -0.00040 2.12235 A36 2.09028 0.00002 0.00000 -0.00114 -0.00114 2.08914 A37 2.07011 0.00024 0.00000 0.00150 0.00149 2.07160 A38 2.09326 0.00020 0.00000 0.00073 0.00072 2.09399 A39 2.10375 0.00021 0.00000 0.00326 0.00326 2.10701 A40 2.08613 -0.00041 0.00000 -0.00396 -0.00396 2.08217 A41 2.09569 0.00006 0.00000 0.00061 0.00061 2.09630 A42 2.10364 -0.00396 0.00000 -0.01845 -0.01845 2.08519 A43 2.08384 0.00389 0.00000 0.01782 0.01782 2.10167 A44 2.08714 -0.00039 0.00000 -0.00183 -0.00183 2.08531 A45 2.08624 0.00032 0.00000 0.00198 0.00198 2.08821 A46 2.10981 0.00007 0.00000 -0.00015 -0.00015 2.10966 A47 2.12958 0.00002 0.00000 0.00174 0.00174 2.13132 A48 2.07235 0.00006 0.00000 -0.00029 -0.00029 2.07205 A49 2.08126 -0.00008 0.00000 -0.00145 -0.00145 2.07981 A50 2.06547 0.00432 0.00000 0.02128 0.02032 2.08580 A51 2.09945 -0.00763 0.00000 -0.03436 -0.03532 2.06413 A52 2.11771 0.00344 0.00000 0.01558 0.01462 2.13233 A53 2.12235 0.00031 0.00000 0.00183 0.00183 2.12418 A54 2.08052 -0.00014 0.00000 -0.00102 -0.00103 2.07949 A55 2.08030 -0.00018 0.00000 -0.00078 -0.00078 2.07952 A56 2.09529 0.00001 0.00000 0.00051 0.00051 2.09580 A57 2.07652 0.00001 0.00000 0.00010 0.00010 2.07661 A58 2.11138 -0.00001 0.00000 -0.00061 -0.00061 2.11077 A59 1.67316 -0.00062 0.00000 -0.03900 -0.03900 1.63416 A60 1.82425 -0.00006 0.00000 -0.00049 -0.00049 1.82376 A61 3.13072 0.00062 0.00000 0.08381 0.08381 3.21453 A62 3.00253 0.00059 0.00000 0.03614 0.03613 3.03866 D1 3.13733 -0.00009 0.00000 -0.04060 -0.04060 3.09673 D2 -1.07240 -0.00017 0.00000 -0.04115 -0.04116 -1.11356 D3 1.06345 0.00003 0.00000 -0.03897 -0.03897 1.02448 D4 0.02312 -0.00014 0.00000 0.01170 0.01170 0.03481 D5 -3.11968 -0.00021 0.00000 0.00642 0.00642 -3.11326 D6 -3.13467 -0.00009 0.00000 -0.00635 -0.00635 -3.14102 D7 0.00918 -0.00006 0.00000 -0.00550 -0.00550 0.00368 D8 0.00816 -0.00002 0.00000 -0.00091 -0.00091 0.00725 D9 -3.13117 0.00001 0.00000 -0.00007 -0.00007 -3.13124 D10 3.13960 0.00008 0.00000 0.00549 0.00548 -3.13810 D11 -0.00133 0.00004 0.00000 0.00494 0.00494 0.00361 D12 -0.00313 0.00001 0.00000 0.00050 0.00050 -0.00263 D13 3.13913 -0.00003 0.00000 -0.00005 -0.00004 3.13909 D14 -0.00301 0.00003 0.00000 -0.00035 -0.00035 -0.00336 D15 -3.13278 0.00008 0.00000 -0.00006 -0.00005 -3.13283 D16 3.13636 -0.00001 0.00000 -0.00118 -0.00118 3.13518 D17 0.00659 0.00005 0.00000 -0.00088 -0.00088 0.00571 D18 3.11212 0.00011 0.00000 0.00734 0.00735 3.11947 D19 -0.00698 -0.00002 0.00000 0.00196 0.00196 -0.00502 D20 -0.04151 0.00005 0.00000 0.00703 0.00703 -0.03447 D21 3.12258 -0.00008 0.00000 0.00164 0.00164 3.12422 D22 -0.42673 -0.00009 0.00000 0.03765 0.03762 -0.38911 D23 3.09451 0.00022 0.00000 0.04892 0.04895 -3.13973 D24 1.64527 0.00016 0.00000 0.03947 0.03947 1.68474 D25 2.69199 0.00003 0.00000 0.04314 0.04312 2.73510 D26 -0.06996 0.00034 0.00000 0.05441 0.05445 -0.01551 D27 -1.51920 0.00029 0.00000 0.04496 0.04497 -1.47424 D28 0.01215 0.00001 0.00000 -0.00237 -0.00237 0.00978 D29 -3.13577 0.00007 0.00000 0.00219 0.00219 -3.13358 D30 -3.10790 -0.00013 0.00000 -0.00767 -0.00765 -3.11555 D31 0.02737 -0.00007 0.00000 -0.00311 -0.00309 0.02428 D32 -2.99599 -0.00013 0.00000 0.00584 0.00579 -2.99019 D33 0.24432 -0.00022 0.00000 -0.00213 -0.00213 0.24219 D34 -1.35522 0.00011 0.00000 0.00958 0.00956 -1.34566 D35 -0.25203 -0.00018 0.00000 -0.00101 -0.00100 -0.25303 D36 2.98828 -0.00028 0.00000 -0.00898 -0.00892 2.97936 D37 1.38874 0.00005 0.00000 0.00273 0.00277 1.39151 D38 1.32348 -0.00006 0.00000 0.00926 0.00921 1.33269 D39 -1.71939 -0.00016 0.00000 0.00128 0.00129 -1.71810 D40 2.96425 0.00017 0.00000 0.01299 0.01298 2.97723 D41 -2.44493 -0.00001 0.00000 0.05437 0.05436 -2.39056 D42 -0.18818 0.00005 0.00000 0.05197 0.05193 -0.13624 D43 1.86358 -0.00064 0.00000 0.04173 0.04178 1.90536 D44 -0.02360 0.00003 0.00000 0.01006 0.01001 -0.01359 D45 3.12084 -0.00001 0.00000 0.00472 0.00467 3.12550 D46 3.02217 0.00015 0.00000 0.01755 0.01751 3.03968 D47 -0.11658 0.00011 0.00000 0.01221 0.01217 -0.10441 D48 -1.66145 0.00023 0.00000 0.07100 0.07108 -1.59037 D49 1.48299 0.00018 0.00000 0.06565 0.06574 1.54873 D50 0.96558 0.00030 0.00000 0.42082 0.42031 1.38590 D51 -3.12081 -0.00024 0.00000 0.41587 0.41540 -2.70541 D52 -1.10656 -0.00020 0.00000 0.42025 0.42123 -0.68534 D53 3.13390 -0.00003 0.00000 -0.00385 -0.00385 3.13005 D54 -0.01788 -0.00006 0.00000 -0.00849 -0.00848 -0.02636 D55 -0.01047 0.00001 0.00000 0.00137 0.00136 -0.00911 D56 3.12093 -0.00002 0.00000 -0.00327 -0.00327 3.11767 D57 -3.13550 0.00005 0.00000 0.00361 0.00361 -3.13189 D58 0.00426 0.00003 0.00000 0.00424 0.00425 0.00851 D59 0.00874 0.00001 0.00000 -0.00136 -0.00137 0.00737 D60 -3.13469 -0.00001 0.00000 -0.00072 -0.00072 -3.13541 D61 0.00665 -0.00000 0.00000 -0.00321 -0.00320 0.00345 D62 3.13888 -0.00001 0.00000 -0.00027 -0.00025 3.13863 D63 -3.12487 0.00002 0.00000 0.00140 0.00140 -3.12347 D64 0.00736 0.00002 0.00000 0.00434 0.00435 0.01171 D65 -0.00062 -0.00002 0.00000 0.00500 0.00500 0.00437 D66 3.13633 0.00003 0.00000 0.00185 0.00188 3.13822 D67 -3.13295 -0.00002 0.00000 0.00205 0.00205 -3.13090 D68 0.00401 0.00002 0.00000 -0.00110 -0.00107 0.00294 D69 -0.00110 0.00004 0.00000 -0.00497 -0.00498 -0.00608 D70 3.13859 0.00002 0.00000 -0.00245 -0.00246 3.13612 D71 -3.13811 0.00001 0.00000 -0.00177 -0.00173 -3.13985 D72 0.00158 -0.00001 0.00000 0.00075 0.00078 0.00236 D73 -3.13378 -0.00197 0.00000 -0.02205 -0.02203 3.12738 D74 -0.02729 0.00206 0.00000 0.05829 0.05827 0.03098 D75 0.00321 -0.00193 0.00000 -0.02522 -0.02520 -0.02199 D76 3.10969 0.00210 0.00000 0.05512 0.05510 -3.11839 D77 -0.00318 -0.00003 0.00000 0.00320 0.00320 0.00002 D78 3.14025 -0.00002 0.00000 0.00255 0.00255 -3.14038 D79 3.14034 -0.00001 0.00000 0.00064 0.00065 3.14099 D80 0.00059 0.00000 0.00000 -0.00000 0.00000 0.00060 D81 -0.00726 -0.00001 0.00000 0.00117 0.00117 -0.00609 D82 3.13365 0.00003 0.00000 0.00173 0.00173 3.13538 D83 3.14066 -0.00007 0.00000 -0.00339 -0.00339 3.13727 D84 -0.00162 -0.00003 0.00000 -0.00283 -0.00283 -0.00445 Item Value Threshold Converged? Maximum Force 0.007633 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.411824 0.001800 NO RMS Displacement 0.058742 0.001200 NO Predicted change in Energy=-1.343886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.016756 -0.976364 -0.205192 2 8 0 -6.302747 0.030751 0.511868 3 6 0 -4.957130 0.125052 0.328883 4 6 0 -4.218146 -0.673488 -0.548116 5 6 0 -2.844112 -0.491614 -0.655865 6 6 0 -2.167268 0.479050 0.090672 7 6 0 -0.715245 0.688385 0.029238 8 6 0 0.182007 -0.279965 -0.392911 9 6 0 1.599200 -0.188135 -0.306531 10 6 0 2.286726 0.939203 0.220639 11 6 0 3.658499 0.975792 0.295619 12 6 0 4.414620 -0.115210 -0.158183 13 6 0 3.772797 -1.242490 -0.693762 14 6 0 2.401292 -1.270402 -0.762578 15 1 0 1.910875 -2.144008 -1.176087 16 1 0 4.362612 -2.076356 -1.045683 17 7 0 5.837417 -0.064094 -0.079140 18 8 0 6.509028 -1.038840 -0.467872 19 8 0 6.364344 0.945257 0.426497 20 1 0 4.166565 1.841134 0.696421 21 1 0 1.724912 1.798664 0.560741 22 1 0 -0.200432 -1.155372 -0.906535 23 1 0 -0.349868 1.477096 0.669746 24 6 0 -2.934382 1.275033 0.956807 25 6 0 -4.301406 1.104755 1.081265 26 1 0 -4.880234 1.722051 1.757539 27 1 0 -2.442102 2.041767 1.544312 28 1 0 -2.299251 -1.119512 -1.349692 29 1 0 -4.698917 -1.432077 -1.149368 30 1 0 -8.049161 -0.897475 0.126153 31 1 0 -6.964859 -0.804823 -1.283045 32 1 0 -6.633510 -1.972554 0.028343 33 8 0 -0.768914 2.363737 -1.449132 34 1 0 -0.027163 2.018849 -1.959178 35 1 0 -0.084052 -1.291701 1.711493 36 8 0 -0.114963 -1.794345 2.545067 37 1 0 -0.940546 -2.290668 2.497186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427677 0.000000 3 C 2.395916 1.361273 0.000000 4 C 2.835762 2.442352 1.397458 0.000000 5 C 4.224812 3.687631 2.411399 1.390200 0.000000 6 C 5.071814 4.180977 2.822302 2.437723 1.399152 7 C 6.521916 5.646733 4.289606 3.802414 2.528605 8 C 7.234805 6.554938 5.205358 4.420441 3.044888 9 C 8.652529 7.947229 6.594489 5.842554 4.467343 10 C 9.508180 8.642288 7.290267 6.745748 5.398240 11 C 10.863829 10.008311 8.657593 8.091573 6.733688 12 C 11.463863 10.739285 9.387473 8.659583 7.285504 13 C 10.803887 10.226987 8.895369 8.012499 6.659485 14 C 9.439108 8.892553 7.568681 6.649756 5.303976 15 H 9.055861 8.662699 7.388034 6.334167 5.060725 16 H 11.463264 10.982520 9.674358 8.708904 7.389197 17 N 12.887121 12.154912 10.803911 10.084922 8.711162 18 O 13.528479 12.893623 11.552586 10.733694 9.371021 19 O 13.533126 12.700347 11.351565 10.749851 9.382525 20 H 11.567967 10.626291 9.290954 8.841696 7.511325 21 H 9.203488 8.220172 6.892345 6.531542 5.253712 22 H 6.854648 6.376285 5.078574 4.062352 2.737235 23 H 7.157680 6.128100 4.813634 4.590401 3.443010 24 C 4.804665 3.618300 2.410032 2.776613 2.393721 25 C 3.655017 2.341595 1.398524 2.413289 2.773034 26 H 3.962131 2.536875 2.144149 3.390135 3.856245 27 H 5.753028 4.473780 3.387688 3.860725 3.379410 28 H 4.856462 4.562509 3.380957 2.126880 1.082832 29 H 2.543919 2.733468 2.162534 1.080788 2.137362 30 H 1.087140 2.015029 3.263023 3.896342 5.279091 31 H 1.092651 2.087652 2.737510 2.846367 4.179953 32 H 1.092617 2.087206 2.701948 2.802474 4.125634 33 O 7.192996 6.317568 5.070918 4.683351 3.617839 34 H 7.803984 7.031469 5.755542 5.177269 3.992024 35 H 7.199687 6.469942 5.259818 4.751711 3.723232 36 O 7.474473 6.764136 5.660576 5.259297 4.403558 37 H 6.778685 6.171198 5.164319 4.757289 4.099011 6 7 8 9 10 6 C 0.000000 7 C 1.468321 0.000000 8 C 2.515761 1.385992 0.000000 9 C 3.845671 2.497535 1.422789 0.000000 10 C 4.479586 3.018505 2.508516 1.421792 0.000000 11 C 5.850497 4.391263 3.759919 2.440906 1.374308 12 C 6.613345 5.195807 4.242317 2.820269 2.404834 13 C 6.234052 4.938980 3.729709 2.446658 2.793621 14 C 4.965919 3.765185 2.458219 1.422192 2.421197 15 H 5.011623 4.046204 2.660264 2.163032 3.405628 16 H 7.103572 5.880806 4.596801 3.427560 3.873818 17 N 8.024888 6.596617 5.668220 4.246126 3.701876 18 O 8.825762 7.444498 6.372810 4.985594 4.713230 19 O 8.550938 7.095377 6.355618 4.952626 4.082816 20 H 6.506893 5.060241 4.643534 3.422750 2.138608 21 H 4.136595 2.733054 2.758751 2.171482 1.081654 22 H 2.744850 2.130761 1.084623 2.129372 3.441471 23 H 2.152758 1.079730 2.121178 2.743169 2.728122 24 C 1.404365 2.475704 3.735190 4.928514 5.283435 25 C 2.434610 3.760409 4.918500 6.197959 6.646169 26 H 3.418140 4.626297 5.853101 7.063445 7.371582 27 H 2.151903 2.666295 4.003652 4.972947 5.032849 28 H 2.155799 2.771104 2.788712 4.141686 5.266444 29 H 3.405782 4.664238 5.071786 6.474877 7.503272 30 H 6.040922 7.504044 8.270603 9.684072 10.498232 31 H 5.152894 6.558158 7.221186 8.641585 9.533862 32 H 5.095249 6.488949 7.035168 8.430528 9.385409 33 O 2.806856 2.235009 3.001503 3.664090 3.762229 34 H 3.339598 2.489455 2.789533 3.201106 3.357279 35 H 3.178429 2.673785 2.350088 2.850196 3.580526 36 O 3.924835 3.585203 3.318621 3.694574 4.317795 37 H 3.868785 3.875085 3.695363 4.328023 5.101962 11 12 13 14 15 11 C 0.000000 12 C 1.402833 0.000000 13 C 2.431607 1.403404 0.000000 14 C 2.783117 2.398594 1.373514 0.000000 15 H 3.866945 3.379481 2.124177 1.083830 0.000000 16 H 3.407414 2.153243 1.080307 2.139272 2.456134 17 N 2.443255 1.425907 2.455409 3.705297 4.576797 18 O 3.573119 2.309880 2.753083 4.124800 4.781839 19 O 2.709181 2.295182 3.571741 4.693488 5.652010 20 H 1.080551 2.149223 3.405349 3.863486 4.947301 21 H 2.118056 3.378504 3.875077 3.409960 4.312287 22 H 4.569287 4.789643 3.979875 2.608241 2.346844 23 H 4.056880 5.091292 5.123638 4.143570 4.650855 24 C 6.632706 7.561998 7.351772 6.156698 6.302031 25 C 7.999622 8.887838 8.593778 7.346243 7.364953 26 H 8.695060 9.666428 9.469547 8.265977 8.346959 27 H 6.317663 7.386859 7.377011 6.304813 6.623420 28 H 6.526265 6.892343 6.108611 4.739470 4.336461 29 H 8.816587 9.261379 8.486074 7.112573 6.648075 30 H 11.857788 12.491542 11.855378 10.494802 10.121857 31 H 10.886621 11.455717 10.762716 9.392147 8.976832 32 H 10.709324 11.204718 10.456847 9.096494 8.630560 33 O 4.957069 5.889037 5.848298 4.871194 5.251247 34 H 4.444793 5.246640 5.165007 4.260096 4.658176 35 H 4.599229 5.011773 4.545653 3.506910 3.611687 36 O 5.193524 5.535719 5.090112 4.188862 4.251267 37 H 6.055400 6.360928 5.787610 4.778585 4.652423 16 17 18 19 20 16 H 0.000000 17 N 2.675528 0.000000 18 O 2.453041 1.245914 0.000000 19 O 3.912082 1.245837 2.181162 0.000000 20 H 4.291863 2.650120 3.890625 2.388658 0.000000 21 H 4.955182 4.559826 5.656610 4.719179 2.445788 22 H 4.657139 6.191211 6.724795 7.020392 5.533461 23 H 6.146314 6.420171 7.393819 6.739634 4.531159 24 C 8.275741 8.933695 9.826582 9.319672 7.128234 25 C 9.471461 10.271733 11.129255 10.687019 8.508637 26 H 10.378639 11.019608 11.928548 11.349697 9.109595 27 H 8.364875 8.696016 9.677901 8.944570 6.665858 28 H 6.737090 8.302625 8.852678 9.081630 7.399918 29 H 9.084995 10.678535 11.235529 11.425008 9.628999 30 H 12.522582 13.913078 14.570989 14.533926 12.531925 31 H 11.401085 12.880076 13.500553 13.551863 11.611546 32 H 11.048936 12.616568 13.185005 13.327279 11.473106 33 O 6.797776 7.170415 8.093753 7.510888 5.406983 34 H 6.072504 6.501269 7.368532 6.906187 4.967006 35 H 5.290607 6.306916 6.948545 6.945287 5.377060 36 O 5.746450 6.731350 7.316136 7.346780 5.913179 37 H 6.381326 7.585240 8.115097 8.253507 6.811544 21 22 23 24 25 21 H 0.000000 22 H 3.819186 0.000000 23 H 2.102380 3.071951 0.000000 24 C 4.705325 4.105289 2.608246 0.000000 25 C 6.088429 5.086994 3.990318 1.383199 0.000000 26 H 6.713133 6.105522 4.665567 2.151124 1.083255 27 H 4.288417 4.610145 2.336913 1.084151 2.132936 28 H 5.325354 2.145394 3.823689 3.384845 3.855586 29 H 7.391058 4.513524 5.539557 3.857202 3.401361 30 H 10.148426 7.920574 8.075469 5.618785 4.355093 31 H 9.256880 6.783961 7.264893 5.058408 4.041094 32 H 9.185247 6.551814 7.196919 5.009233 4.002148 33 O 3.252394 3.605790 2.334819 3.415124 4.523986 34 H 3.077051 3.348695 2.703494 4.184274 5.324379 35 H 3.761241 2.624157 2.970207 3.909227 4.891448 36 O 4.498044 3.511288 3.778139 4.460132 5.298471 37 H 5.251392 3.663602 4.229005 4.366049 4.982882 26 27 28 29 30 26 H 0.000000 27 H 2.468232 0.000000 28 H 4.938708 4.288281 0.000000 29 H 4.293194 4.941328 2.428214 0.000000 30 H 4.423284 6.487637 5.940445 3.624485 0.000000 31 H 4.469442 6.045855 4.676684 2.354955 1.780487 32 H 4.440068 5.998403 4.627360 2.328469 1.780289 33 O 5.253328 3.444406 3.805896 5.472019 8.131361 34 H 6.119998 4.255220 3.922138 5.864295 8.786694 35 H 5.664643 4.086607 3.782540 5.431502 8.130909 36 O 5.974365 4.597047 4.516155 5.898535 8.343082 37 H 5.671872 4.683229 4.244544 5.306589 7.622021 31 32 33 34 35 31 H 0.000000 32 H 1.786932 0.000000 33 O 6.961114 7.441764 0.000000 34 H 7.520765 7.970279 0.963996 0.000000 35 H 7.519961 6.796466 4.880657 4.943360 0.000000 36 O 7.909151 6.989786 5.802665 5.902235 0.973885 37 H 7.265689 6.213391 6.104619 6.266210 1.532589 36 37 36 O 0.000000 37 H 0.964477 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.973002 -0.918638 -0.658222 2 8 0 -6.286705 -0.073014 0.264913 3 6 0 -4.936967 0.056416 0.144425 4 6 0 -4.167609 -0.552267 -0.850806 5 6 0 -2.792225 -0.351876 -0.879404 6 6 0 -2.143698 0.452162 0.064291 7 6 0 -0.691886 0.670346 0.088831 8 6 0 0.223522 -0.194747 -0.489630 9 6 0 1.636974 -0.121027 -0.344557 10 6 0 2.301553 0.880020 0.415529 11 6 0 3.670295 0.901824 0.537148 12 6 0 4.446350 -0.077307 -0.100805 13 6 0 3.827697 -1.076605 -0.867755 14 6 0 2.458987 -1.091125 -0.981609 15 1 0 1.986479 -1.865852 -1.574247 16 1 0 4.432889 -1.823956 -1.359967 17 7 0 5.865881 -0.042039 0.029191 18 8 0 6.554816 -0.920145 -0.524524 19 8 0 6.371322 0.847528 0.740043 20 1 0 4.160869 1.670977 1.116227 21 1 0 1.724529 1.654815 0.902061 22 1 0 -0.138130 -0.951358 -1.177493 23 1 0 -0.350423 1.316846 0.883348 24 6 0 -2.940841 1.060474 1.047532 25 6 0 -4.309781 0.868145 1.095005 26 1 0 -4.912037 1.339003 1.862484 27 1 0 -2.470847 1.695998 1.789555 28 1 0 -2.223340 -0.829670 -1.667191 29 1 0 -4.625751 -1.177079 -1.604342 30 1 0 -8.015108 -0.907500 -0.348763 31 1 0 -6.890848 -0.537070 -1.678783 32 1 0 -6.590288 -1.941126 -0.615102 33 8 0 -0.713306 2.605193 -1.029727 34 1 0 0.045197 2.368534 -1.575578 35 1 0 -0.097165 -1.603238 1.364076 36 8 0 -0.149090 -2.260981 2.080406 37 1 0 -0.969701 -2.738473 1.910659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8931690 0.0964795 0.0939841 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.7325403110 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.07D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.35D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001191 0.000733 0.000267 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= 27234507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1278 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1969. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2869 632. Error on total polarization charges = 0.02494 SCF Done: E(RB3LYP) = -1012.42218364 A.U. after 14 cycles NFock= 14 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 -0.000450262 -0.000151626 -0.000059802 2 8 -0.000159719 -0.000180914 0.000486688 3 6 0.000617664 0.000482900 -0.000353180 4 6 0.000016043 -0.000019841 0.000053646 5 6 0.000623558 0.000082057 0.000045264 6 6 0.001652849 0.000725838 0.000320325 7 6 0.000441273 -0.003447377 -0.000449145 8 6 -0.006478517 0.002593726 -0.000171639 9 6 0.003543279 -0.000128475 0.000614551 10 6 0.000812036 0.000501915 -0.000066888 11 6 -0.001325221 0.000396852 0.000078912 12 6 0.001386260 -0.000213279 -0.002083194 13 6 0.000929206 0.000552619 0.000068619 14 6 0.000054612 -0.000228587 -0.000299244 15 1 -0.000068874 0.000013545 0.000052436 16 1 0.000234857 -0.000180709 -0.000068927 17 7 -0.002081996 -0.001836473 0.006823006 18 8 -0.001600724 0.002516008 -0.001637007 19 8 0.002474786 -0.000822561 -0.002960958 20 1 -0.000286700 -0.000076201 -0.000066135 21 1 0.000257749 -0.000104499 0.000101952 22 1 -0.000080036 -0.000346863 0.000273140 23 1 -0.000882968 -0.000014536 -0.000304522 24 6 -0.000125112 0.000144356 -0.000020860 25 6 0.000282861 0.000124707 0.000126620 26 1 -0.000016974 0.000004824 -0.000011376 27 1 -0.000021994 0.000018008 0.000059835 28 1 -0.000069803 -0.000027513 -0.000091392 29 1 0.000037387 0.000022177 -0.000015704 30 1 -0.000145071 -0.000093429 -0.000207651 31 1 0.000093975 -0.000052375 -0.000036214 32 1 -0.000128685 -0.000008991 0.000011277 33 8 -0.000531993 -0.000244702 0.000542387 34 1 0.000949865 0.000035760 -0.000507606 35 1 0.000013769 -0.001111280 0.001382894 36 8 0.000131809 0.001050937 -0.001712769 37 1 -0.000099190 0.000024002 0.000082659 ------------------------------------------------------------------- Cartesian Forces: Max 0.006823006 RMS 0.001278694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005223136 RMS 0.000876181 Search for a saddle point. Step number 56 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 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 --- -0.06547 -0.00276 0.00039 0.00338 0.00344 Eigenvalues --- 0.00445 0.00516 0.00655 0.01001 0.01133 Eigenvalues --- 0.01423 0.01528 0.01612 0.01675 0.01720 Eigenvalues --- 0.01726 0.01860 0.01987 0.02092 0.02105 Eigenvalues --- 0.02189 0.02217 0.02349 0.02481 0.02599 Eigenvalues --- 0.02667 0.02706 0.02713 0.02757 0.02942 Eigenvalues --- 0.03805 0.04625 0.04873 0.05785 0.06242 Eigenvalues --- 0.07093 0.07736 0.07886 0.08412 0.08494 Eigenvalues --- 0.10402 0.10668 0.10878 0.11136 0.11198 Eigenvalues --- 0.11476 0.11758 0.11834 0.12156 0.12634 Eigenvalues --- 0.13172 0.13922 0.14766 0.15501 0.15606 Eigenvalues --- 0.16344 0.16752 0.17077 0.17316 0.17990 Eigenvalues --- 0.18853 0.19154 0.19306 0.19834 0.21494 Eigenvalues --- 0.23217 0.24018 0.26627 0.27136 0.27815 Eigenvalues --- 0.28675 0.29103 0.29506 0.32082 0.32964 Eigenvalues --- 0.33091 0.33372 0.33483 0.33856 0.33865 Eigenvalues --- 0.34658 0.34758 0.34922 0.34980 0.35137 Eigenvalues --- 0.35527 0.35796 0.36052 0.36634 0.38221 Eigenvalues --- 0.38736 0.39215 0.40865 0.41251 0.41729 Eigenvalues --- 0.42948 0.43161 0.43486 0.43647 0.44824 Eigenvalues --- 0.45934 0.47010 0.48122 0.48759 0.54037 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84970 0.19982 0.18560 -0.14488 -0.12523 R14 D36 D23 D24 D35 1 0.12057 -0.11770 0.11602 -0.10710 -0.10186 RFO step: Lambda0=1.047959692D-05 Lambda=-2.83068407D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06651210 RMS(Int)= 0.02007915 Iteration 2 RMS(Cart)= 0.01991661 RMS(Int)= 0.00161376 Iteration 3 RMS(Cart)= 0.00156192 RMS(Int)= 0.00023453 Iteration 4 RMS(Cart)= 0.00000506 RMS(Int)= 0.00023451 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69792 0.00068 0.00000 -0.00517 -0.00517 2.69275 R2 2.05440 0.00007 0.00000 0.00016 0.00016 2.05456 R3 2.06481 0.00002 0.00000 -0.00001 -0.00001 2.06480 R4 2.06475 -0.00003 0.00000 0.00007 0.00007 2.06481 R5 2.57243 0.00084 0.00000 0.00307 0.00307 2.57551 R6 2.64081 0.00007 0.00000 -0.00012 -0.00012 2.64069 R7 2.64283 0.00022 0.00000 0.00037 0.00037 2.64320 R8 2.62710 -0.00003 0.00000 0.00017 0.00017 2.62727 R9 2.04239 -0.00002 0.00000 0.00002 0.00002 2.04241 R10 2.64401 -0.00037 0.00000 -0.00075 -0.00075 2.64326 R11 2.04626 0.00004 0.00000 0.00069 0.00069 2.04695 R12 2.77472 -0.00231 0.00000 -0.01289 -0.01289 2.76184 R13 2.65387 0.00011 0.00000 0.00019 0.00019 2.65405 R14 2.61915 -0.00339 0.00000 -0.01537 -0.01537 2.60378 R15 2.04039 -0.00049 0.00000 -0.00184 -0.00184 2.03856 R16 4.22355 -0.00019 0.00000 -0.00774 -0.00774 4.21582 R17 2.68868 0.00437 0.00000 0.02543 0.02543 2.71411 R18 2.04964 0.00018 0.00000 0.00116 0.00116 2.05080 R19 4.44102 -0.00021 0.00000 -0.18967 -0.18967 4.25135 R20 2.68680 0.00083 0.00000 0.00077 0.00077 2.68757 R21 2.68755 0.00012 0.00000 -0.00190 -0.00190 2.68565 R22 2.59707 -0.00036 0.00000 -0.00093 -0.00093 2.59613 R23 2.04403 -0.00018 0.00000 -0.00107 -0.00107 2.04296 R24 2.65097 0.00078 0.00000 0.00200 0.00201 2.65298 R25 2.04195 -0.00022 0.00000 -0.00004 -0.00004 2.04190 R26 2.65205 -0.00061 0.00000 -0.00181 -0.00181 2.65024 R27 2.69457 -0.00109 0.00000 -0.00548 -0.00548 2.68909 R28 2.59557 0.00010 0.00000 0.00124 0.00124 2.59681 R29 2.04148 0.00029 0.00000 0.00055 0.00055 2.04203 R30 2.04814 -0.00000 0.00000 -0.00008 -0.00008 2.04806 R31 2.35444 -0.00232 0.00000 -0.00396 -0.00396 2.35048 R32 2.35429 -0.00082 0.00000 -0.00579 -0.00579 2.34850 R33 2.61387 -0.00013 0.00000 -0.00022 -0.00022 2.61365 R34 2.04875 0.00003 0.00000 0.00005 0.00005 2.04880 R35 2.04706 0.00000 0.00000 -0.00001 -0.00001 2.04705 R36 1.82169 0.00099 0.00000 0.00333 0.00333 1.82502 R37 1.84038 -0.00195 0.00000 -0.00041 -0.00041 1.83997 R38 1.82260 0.00006 0.00000 -0.00109 -0.00109 1.82151 A1 1.84488 0.00036 0.00000 0.00244 0.00244 1.84733 A2 1.94009 -0.00008 0.00000 0.00019 0.00019 1.94027 A3 1.93949 0.00006 0.00000 0.00044 0.00044 1.93992 A4 1.91173 -0.00012 0.00000 -0.00112 -0.00113 1.91061 A5 1.91146 -0.00013 0.00000 -0.00075 -0.00075 1.91071 A6 1.91487 -0.00008 0.00000 -0.00112 -0.00112 1.91375 A7 2.06658 0.00047 0.00000 0.00086 0.00086 2.06744 A8 2.17426 -0.00011 0.00000 -0.00113 -0.00114 2.17312 A9 2.02605 0.00013 0.00000 0.00092 0.00092 2.02697 A10 2.08286 -0.00002 0.00000 0.00023 0.00023 2.08309 A11 2.09040 0.00006 0.00000 0.00025 0.00025 2.09065 A12 2.11176 0.00000 0.00000 -0.00010 -0.00010 2.11166 A13 2.08101 -0.00006 0.00000 -0.00015 -0.00015 2.08086 A14 2.12649 -0.00014 0.00000 -0.00085 -0.00085 2.12564 A15 2.06137 -0.00003 0.00000 -0.00034 -0.00034 2.06103 A16 2.09526 0.00017 0.00000 0.00115 0.00115 2.09641 A17 2.15912 -0.00061 0.00000 -0.00627 -0.00627 2.15285 A18 2.04659 0.00028 0.00000 0.00108 0.00107 2.04766 A19 2.07735 0.00033 0.00000 0.00519 0.00519 2.08255 A20 2.15714 0.00030 0.00000 0.00025 0.00025 2.15739 A21 1.99760 -0.00077 0.00000 -0.01259 -0.01256 1.98504 A22 1.68182 0.00040 0.00000 0.01677 0.01679 1.69862 A23 2.06232 0.00056 0.00000 0.01086 0.01083 2.07316 A24 1.91537 -0.00069 0.00000 -0.00690 -0.00692 1.90845 A25 1.42322 -0.00009 0.00000 -0.00874 -0.00863 1.41459 A26 2.19105 0.00009 0.00000 0.00044 0.00043 2.19148 A27 2.07131 -0.00006 0.00000 0.00339 0.00374 2.07504 A28 1.52553 0.00008 0.00000 0.05581 0.05580 1.58134 A29 2.01757 -0.00003 0.00000 -0.00255 -0.00302 2.01455 A30 1.65709 -0.00006 0.00000 -0.02963 -0.02972 1.62737 A31 1.60746 -0.00012 0.00000 -0.04498 -0.04516 1.56231 A32 2.15958 0.00053 0.00000 0.00001 0.00001 2.15959 A33 2.08654 -0.00025 0.00000 -0.00140 -0.00140 2.08514 A34 2.03707 -0.00028 0.00000 0.00139 0.00139 2.03845 A35 2.12235 0.00019 0.00000 0.00014 0.00014 2.12249 A36 2.08914 0.00010 0.00000 0.00011 0.00011 2.08925 A37 2.07160 -0.00030 0.00000 -0.00024 -0.00024 2.07136 A38 2.09399 -0.00016 0.00000 -0.00100 -0.00101 2.09298 A39 2.10701 -0.00014 0.00000 -0.00234 -0.00234 2.10467 A40 2.08217 0.00030 0.00000 0.00331 0.00331 2.08548 A41 2.09630 -0.00005 0.00000 -0.00021 -0.00021 2.09609 A42 2.08519 0.00303 0.00000 0.01663 0.01663 2.10183 A43 2.10167 -0.00299 0.00000 -0.01642 -0.01642 2.08525 A44 2.08531 0.00033 0.00000 0.00165 0.00165 2.08696 A45 2.08821 -0.00026 0.00000 -0.00184 -0.00184 2.08638 A46 2.10966 -0.00007 0.00000 0.00019 0.00019 2.10985 A47 2.13132 -0.00004 0.00000 -0.00201 -0.00202 2.12930 A48 2.07205 -0.00006 0.00000 0.00046 0.00046 2.07252 A49 2.07981 0.00010 0.00000 0.00155 0.00155 2.08136 A50 2.08580 -0.00312 0.00000 -0.01542 -0.01712 2.06867 A51 2.06413 0.00522 0.00000 0.02777 0.02607 2.09020 A52 2.13233 -0.00190 0.00000 -0.00799 -0.00969 2.12264 A53 2.12418 -0.00012 0.00000 -0.00044 -0.00044 2.12373 A54 2.07949 0.00011 0.00000 0.00135 0.00135 2.08084 A55 2.07952 0.00001 0.00000 -0.00092 -0.00092 2.07860 A56 2.09580 -0.00006 0.00000 -0.00031 -0.00031 2.09549 A57 2.07661 0.00001 0.00000 0.00016 0.00016 2.07677 A58 2.11077 0.00004 0.00000 0.00015 0.00015 2.11092 A59 1.63416 0.00051 0.00000 0.00785 0.00785 1.64200 A60 1.82376 0.00011 0.00000 0.00280 0.00280 1.82656 A61 3.21453 0.00007 0.00000 -0.04171 -0.04171 3.17282 A62 3.03866 0.00024 0.00000 -0.00031 -0.00031 3.03835 D1 3.09673 0.00023 0.00000 0.02546 0.02546 3.12219 D2 -1.11356 0.00026 0.00000 0.02567 0.02567 -1.08789 D3 1.02448 0.00014 0.00000 0.02468 0.02468 1.04915 D4 0.03481 -0.00002 0.00000 -0.01731 -0.01731 0.01751 D5 -3.11326 0.00004 0.00000 -0.01362 -0.01362 -3.12688 D6 -3.14102 0.00006 0.00000 0.00434 0.00433 -3.13668 D7 0.00368 0.00006 0.00000 0.00522 0.00522 0.00890 D8 0.00725 0.00000 0.00000 0.00054 0.00054 0.00778 D9 -3.13124 -0.00000 0.00000 0.00142 0.00142 -3.12982 D10 -3.13810 -0.00006 0.00000 -0.00437 -0.00437 3.14071 D11 0.00361 -0.00005 0.00000 -0.00473 -0.00473 -0.00112 D12 -0.00263 -0.00000 0.00000 -0.00090 -0.00089 -0.00352 D13 3.13909 0.00001 0.00000 -0.00125 -0.00125 3.13783 D14 -0.00336 0.00002 0.00000 0.00233 0.00233 -0.00103 D15 -3.13283 0.00002 0.00000 0.00520 0.00520 -3.12764 D16 3.13518 0.00002 0.00000 0.00146 0.00146 3.13664 D17 0.00571 0.00002 0.00000 0.00433 0.00432 0.01004 D18 3.11947 -0.00002 0.00000 -0.00492 -0.00492 3.11456 D19 -0.00502 -0.00003 0.00000 -0.00465 -0.00465 -0.00968 D20 -0.03447 -0.00002 0.00000 -0.00785 -0.00785 -0.04232 D21 3.12422 -0.00003 0.00000 -0.00758 -0.00758 3.11663 D22 -0.38911 0.00030 0.00000 -0.01576 -0.01577 -0.40488 D23 -3.13973 -0.00008 0.00000 -0.01376 -0.01381 3.12965 D24 1.68474 -0.00012 0.00000 -0.01085 -0.01079 1.67395 D25 2.73510 0.00031 0.00000 -0.01607 -0.01608 2.71902 D26 -0.01551 -0.00008 0.00000 -0.01407 -0.01412 -0.02963 D27 -1.47424 -0.00011 0.00000 -0.01116 -0.01110 -1.48534 D28 0.00978 0.00003 0.00000 0.00428 0.00428 0.01406 D29 -3.13358 -0.00000 0.00000 0.00223 0.00223 -3.13135 D30 -3.11555 0.00003 0.00000 0.00465 0.00465 -3.11090 D31 0.02428 -0.00000 0.00000 0.00260 0.00260 0.02688 D32 -2.99019 -0.00002 0.00000 -0.01132 -0.01134 -3.00153 D33 0.24219 -0.00012 0.00000 -0.02889 -0.02888 0.21331 D34 -1.34566 -0.00003 0.00000 -0.00796 -0.00795 -1.35361 D35 -0.25303 0.00011 0.00000 -0.01834 -0.01835 -0.27138 D36 2.97936 -0.00000 0.00000 -0.03591 -0.03590 2.94346 D37 1.39151 0.00009 0.00000 -0.01498 -0.01496 1.37654 D38 1.33269 -0.00016 0.00000 -0.02850 -0.02852 1.30417 D39 -1.71810 -0.00027 0.00000 -0.04607 -0.04607 -1.76417 D40 2.97723 -0.00018 0.00000 -0.02514 -0.02513 2.95210 D41 -2.39056 -0.00056 0.00000 0.20032 0.20030 -2.19026 D42 -0.13624 -0.00029 0.00000 0.20689 0.20686 0.07062 D43 1.90536 0.00027 0.00000 0.21547 0.21552 2.12088 D44 -0.01359 -0.00003 0.00000 -0.02631 -0.02633 -0.03992 D45 3.12550 0.00006 0.00000 -0.02292 -0.02294 3.10256 D46 3.03968 0.00008 0.00000 -0.00895 -0.00902 3.03067 D47 -0.10441 0.00017 0.00000 -0.00556 -0.00563 -0.11004 D48 -1.59037 -0.00009 0.00000 -0.07393 -0.07385 -1.66421 D49 1.54873 -0.00000 0.00000 -0.07054 -0.07046 1.47827 D50 1.38590 -0.00011 0.00000 0.35094 0.35058 1.73648 D51 -2.70541 -0.00002 0.00000 0.35440 0.35394 -2.35146 D52 -0.68534 -0.00006 0.00000 0.34671 0.34752 -0.33782 D53 3.13005 0.00001 0.00000 -0.00382 -0.00383 3.12623 D54 -0.02636 0.00009 0.00000 -0.00337 -0.00337 -0.02973 D55 -0.00911 -0.00008 0.00000 -0.00712 -0.00713 -0.01623 D56 3.11767 0.00000 0.00000 -0.00667 -0.00667 3.11100 D57 -3.13189 -0.00003 0.00000 0.00146 0.00145 -3.13044 D58 0.00851 -0.00006 0.00000 -0.00164 -0.00164 0.00687 D59 0.00737 0.00006 0.00000 0.00461 0.00461 0.01198 D60 -3.13541 0.00002 0.00000 0.00152 0.00152 -3.13389 D61 0.00345 0.00002 0.00000 0.00689 0.00689 0.01034 D62 3.13863 0.00003 0.00000 0.00182 0.00183 3.14047 D63 -3.12347 -0.00006 0.00000 0.00644 0.00644 -3.11703 D64 0.01171 -0.00005 0.00000 0.00137 0.00138 0.01309 D65 0.00437 0.00006 0.00000 -0.00390 -0.00390 0.00047 D66 3.13822 0.00000 0.00000 -0.00309 -0.00308 3.13514 D67 -3.13090 0.00005 0.00000 0.00112 0.00112 -3.12978 D68 0.00294 -0.00001 0.00000 0.00193 0.00194 0.00488 D69 -0.00608 -0.00008 0.00000 0.00141 0.00141 -0.00467 D70 3.13612 -0.00003 0.00000 0.00213 0.00213 3.13826 D71 -3.13985 -0.00005 0.00000 0.00044 0.00045 -3.13939 D72 0.00236 0.00000 0.00000 0.00117 0.00117 0.00353 D73 3.12738 0.00255 0.00000 0.05949 0.05944 -3.09637 D74 0.03098 -0.00251 0.00000 -0.04681 -0.04676 -0.01578 D75 -0.02199 0.00251 0.00000 0.06037 0.06033 0.03834 D76 -3.11839 -0.00256 0.00000 -0.04592 -0.04587 3.11892 D77 0.00002 0.00002 0.00000 -0.00190 -0.00190 -0.00188 D78 -3.14038 0.00005 0.00000 0.00121 0.00121 -3.13917 D79 3.14099 -0.00003 0.00000 -0.00264 -0.00263 3.13836 D80 0.00060 -0.00000 0.00000 0.00047 0.00047 0.00107 D81 -0.00609 -0.00001 0.00000 -0.00158 -0.00158 -0.00767 D82 3.13538 -0.00002 0.00000 -0.00122 -0.00122 3.13416 D83 3.13727 0.00002 0.00000 0.00046 0.00046 3.13773 D84 -0.00445 0.00001 0.00000 0.00082 0.00082 -0.00363 Item Value Threshold Converged? Maximum Force 0.005223 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.517104 0.001800 NO RMS Displacement 0.080015 0.001200 NO Predicted change in Energy=-1.449782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.023278 -0.958594 -0.220625 2 8 0 -6.313922 0.035713 0.513289 3 6 0 -4.966938 0.138562 0.332867 4 6 0 -4.222712 -0.655183 -0.543948 5 6 0 -2.848654 -0.469693 -0.646268 6 6 0 -2.177573 0.498355 0.108085 7 6 0 -0.731198 0.700408 0.051861 8 6 0 0.159503 -0.270843 -0.350405 9 6 0 1.590393 -0.177302 -0.269100 10 6 0 2.281131 0.972199 0.204377 11 6 0 3.652379 1.007789 0.280364 12 6 0 4.405364 -0.104912 -0.126858 13 6 0 3.759782 -1.251796 -0.611360 14 6 0 2.387573 -1.280104 -0.679101 15 1 0 1.893979 -2.169898 -1.052227 16 1 0 4.348308 -2.101964 -0.925274 17 7 0 5.826528 -0.076839 -0.060131 18 8 0 6.460288 -1.063181 -0.475543 19 8 0 6.404953 0.945578 0.345543 20 1 0 4.160323 1.890361 0.641752 21 1 0 1.722110 1.848520 0.501549 22 1 0 -0.222355 -1.165882 -0.830851 23 1 0 -0.378906 1.496493 0.688932 24 6 0 -2.949815 1.291930 0.972031 25 6 0 -4.316801 1.118132 1.090619 26 1 0 -4.899943 1.732480 1.765863 27 1 0 -2.462479 2.058298 1.564164 28 1 0 -2.300703 -1.091068 -1.344094 29 1 0 -4.699533 -1.412460 -1.150000 30 1 0 -8.061420 -0.873288 0.090889 31 1 0 -6.950192 -0.782133 -1.296446 32 1 0 -6.653810 -1.959897 0.013412 33 8 0 -0.733893 2.362638 -1.436077 34 1 0 -0.125577 1.916243 -2.038883 35 1 0 -0.014940 -1.291646 1.646785 36 8 0 -0.051336 -1.817365 2.465518 37 1 0 -0.666906 -2.532574 2.268912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424943 0.000000 3 C 2.395546 1.362900 0.000000 4 C 2.835448 2.442999 1.397393 0.000000 5 C 4.224652 3.688914 2.411598 1.390292 0.000000 6 C 5.070662 4.181819 2.821442 2.436882 1.398755 7 C 6.512819 5.641058 4.282070 3.792531 2.517963 8 C 7.216799 6.537979 5.187954 4.403293 3.029205 9 C 8.649167 7.945797 6.592474 5.839187 4.464626 10 C 9.512130 8.651437 7.296983 6.745987 5.396049 11 C 10.866799 10.016304 8.663195 8.090862 6.730902 12 C 11.460865 10.739304 9.386729 8.655661 7.281733 13 C 10.794120 10.217730 8.887086 8.005042 6.654647 14 C 9.427497 8.880832 7.558143 6.641135 5.298672 15 H 9.037494 8.642059 7.370186 6.321916 5.054509 16 H 11.450625 10.969151 9.663161 8.700631 7.385013 17 N 12.881023 12.154505 10.802765 10.077489 8.703830 18 O 13.486382 12.859463 11.518646 10.691008 9.329404 19 O 13.574381 12.752481 11.400497 10.784290 9.413603 20 H 11.572950 10.637952 9.298984 8.840869 7.506971 21 H 9.213210 8.237974 6.906213 6.534716 5.251998 22 H 6.831391 6.352773 5.056370 4.043017 2.723269 23 H 7.141598 6.114666 4.797999 4.574336 3.427579 24 C 4.804205 3.620185 2.409891 2.776636 2.394251 25 C 3.654747 2.343808 1.398723 2.413568 2.773702 26 H 3.961889 2.539152 2.144420 3.390398 3.856906 27 H 5.752217 4.475355 3.387299 3.860770 3.380219 28 H 4.856176 4.563488 3.381271 2.127052 1.083198 29 H 2.543526 2.733127 2.162422 1.080798 2.137360 30 H 1.087224 2.014561 3.264692 3.896956 5.280078 31 H 1.092644 2.085390 2.726837 2.832228 4.164489 32 H 1.092652 2.085152 2.711294 2.814811 4.139456 33 O 7.215558 6.352270 5.098465 4.698404 3.621894 34 H 7.690840 6.953098 5.676629 5.062961 3.879074 35 H 7.260506 6.536349 5.319225 4.786412 3.736794 36 O 7.520694 6.816529 5.704120 5.273323 4.395955 37 H 7.005618 6.447255 5.419733 4.907192 4.184946 6 7 8 9 10 6 C 0.000000 7 C 1.461502 0.000000 8 C 2.502759 1.377859 0.000000 9 C 3.846602 2.502634 1.436248 0.000000 10 C 4.484846 3.028409 2.520762 1.422200 0.000000 11 C 5.854703 4.400278 3.772659 2.440930 1.373813 12 C 6.614695 5.202380 4.254979 2.819492 2.404631 13 C 6.231598 4.941646 3.740638 2.444980 2.792488 14 C 4.962171 3.766095 2.467985 1.421186 2.421721 15 H 5.004342 4.043417 2.665965 2.162381 3.406129 16 H 7.100466 5.882981 4.607556 3.426512 3.872958 17 N 8.026504 6.604576 5.677770 4.242475 3.706788 18 O 8.797253 7.423333 6.351642 4.954118 4.697916 19 O 8.597450 7.146399 6.400756 4.981831 4.126323 20 H 6.510868 5.068623 4.654218 3.421903 2.136745 21 H 4.145514 2.745742 2.767538 2.171452 1.081090 22 H 2.733892 2.126298 1.085237 2.139839 3.451164 23 H 2.137490 1.078758 2.119807 2.756365 2.754174 24 C 1.404464 2.473635 3.722761 4.930774 5.296633 25 C 2.434295 3.756336 4.903376 6.198542 6.658786 26 H 3.417980 4.624003 5.838654 7.064899 7.388104 27 H 2.152849 2.669880 3.995656 4.978407 5.052769 28 H 2.156444 2.760692 2.777192 4.138986 5.258140 29 H 3.405037 4.653640 5.054985 6.470299 7.500041 30 H 6.041635 7.497346 8.254772 9.683568 10.506525 31 H 5.137144 6.533892 7.190562 8.623390 9.515644 32 H 5.107706 6.492767 7.028975 8.439451 9.405680 33 O 2.818545 2.230914 2.985308 3.635304 3.703347 34 H 3.290982 2.493240 2.777692 3.234133 3.422818 35 H 3.201357 2.650488 2.249720 2.736690 3.532347 36 O 3.929495 3.553467 3.219566 3.586533 4.281918 37 H 4.017191 3.920666 3.557977 4.133305 5.023610 11 12 13 14 15 11 C 0.000000 12 C 1.403894 0.000000 13 C 2.431549 1.402449 0.000000 14 C 2.784738 2.399485 1.374171 0.000000 15 H 3.868523 3.380463 2.125675 1.083786 0.000000 16 H 3.407117 2.151497 1.080597 2.140218 2.458549 17 N 2.453421 1.423006 2.440454 3.695589 4.563999 18 O 3.569967 2.294030 2.710490 4.083564 4.733769 19 O 2.754048 2.307606 3.569460 4.705624 5.657636 20 H 1.080528 2.152190 3.406446 3.865119 4.948897 21 H 2.117000 3.377964 3.873323 3.409555 4.311779 22 H 4.579652 4.799693 3.989107 2.616830 2.352854 23 H 4.081301 5.110700 5.135424 4.151435 4.651888 24 C 6.644404 7.566861 7.348221 6.150554 6.288419 25 C 8.011025 8.891246 8.587460 7.337035 7.346885 26 H 8.710574 9.671977 9.462976 8.255992 8.326317 27 H 6.335867 7.396371 7.376053 6.300808 6.610739 28 H 6.517918 6.886618 6.106735 4.738975 4.341015 29 H 8.812377 9.255034 8.477969 7.103967 6.637595 30 H 11.865389 12.492339 11.848090 10.485221 10.104350 31 H 10.867598 11.435700 10.742135 9.371391 8.955719 32 H 10.728278 11.214543 10.456320 9.093311 8.616518 33 O 4.901140 5.849343 5.825582 4.856556 5.253278 34 H 4.525169 5.316986 5.212515 4.287373 4.663544 35 H 4.539135 4.908486 4.398787 3.343943 3.420521 36 O 5.145280 5.432779 4.930686 4.015664 4.035228 37 H 5.928298 6.112380 5.434328 4.425981 4.209470 16 17 18 19 20 16 H 0.000000 17 N 2.652308 0.000000 18 O 2.396203 1.243821 0.000000 19 O 3.890023 1.242773 2.170796 0.000000 20 H 4.292967 2.671845 3.906610 2.453308 0.000000 21 H 4.953692 4.568231 5.646507 4.771652 2.442599 22 H 4.666490 6.194272 6.692870 7.054317 5.542296 23 H 6.156387 6.445453 7.394762 6.814849 4.556529 24 C 8.269273 8.942207 9.807755 9.382118 7.142917 25 C 9.461340 10.278097 11.106603 10.748996 8.524051 26 H 10.367030 11.030188 11.911946 11.420910 9.131099 27 H 8.360138 8.712335 9.670564 9.019675 6.688838 28 H 6.738447 8.290301 8.803983 9.098969 7.387649 29 H 9.076858 10.666286 11.185638 11.450179 9.623723 30 H 12.511738 13.911586 14.533992 14.582492 12.542416 31 H 11.381381 12.855757 13.438521 13.566172 11.590616 32 H 11.043003 12.621812 13.153811 13.382204 11.496293 33 O 6.783978 7.133259 8.025902 7.493020 5.337955 34 H 6.115698 6.581443 7.395581 7.019651 5.055237 35 H 5.129331 6.205809 6.817995 6.921953 5.344912 36 O 5.561955 6.630054 7.184698 7.335654 5.900121 37 H 5.961596 7.322551 7.777406 8.112218 6.746269 21 22 23 24 25 21 H 0.000000 22 H 3.826598 0.000000 23 H 2.138528 3.069607 0.000000 24 C 4.728428 4.090264 2.594526 0.000000 25 C 6.111376 5.066878 3.976371 1.383083 0.000000 26 H 6.742665 6.084673 4.653520 2.151105 1.083250 27 H 4.322493 4.598869 2.328720 1.084177 2.132291 28 H 5.313247 2.142089 3.810770 3.385920 3.856558 29 H 7.389121 4.495307 5.523721 3.857234 3.401581 30 H 10.163383 7.898491 8.061919 5.620773 4.357452 31 H 9.239153 6.754838 7.232957 5.044873 4.030365 32 H 9.214030 6.535048 7.195649 5.021245 4.012013 33 O 3.170277 3.616410 2.322043 3.443212 4.557435 34 H 3.142026 3.311827 2.771523 4.175127 5.291230 35 H 3.766903 2.489482 2.970467 3.967827 4.962092 36 O 4.521172 3.364481 3.774283 4.505485 5.357394 37 H 5.293860 3.416724 4.337356 4.639009 5.295069 26 27 28 29 30 26 H 0.000000 27 H 2.467401 0.000000 28 H 4.939665 4.289830 0.000000 29 H 4.293374 4.941383 2.428035 0.000000 30 H 4.426116 6.489444 5.940746 3.623920 0.000000 31 H 4.461450 6.032471 4.659985 2.341842 1.779842 32 H 4.447558 6.009823 4.641899 2.339319 1.779913 33 O 5.292021 3.475929 3.793605 5.482655 8.154477 34 H 6.107735 4.296888 3.775953 5.726382 8.677270 35 H 5.746544 4.149627 3.769655 5.457290 8.206198 36 O 6.049785 4.652614 4.483336 5.902682 8.407829 37 H 6.030119 4.979645 4.219128 5.404230 7.885167 31 32 33 34 35 31 H 0.000000 32 H 1.786253 0.000000 33 O 6.967888 7.471997 0.000000 34 H 7.376165 7.864743 0.965760 0.000000 35 H 7.551155 6.869429 4.834741 4.887427 0.000000 36 O 7.925800 7.044558 5.758537 5.851066 0.973668 37 H 7.433405 6.423259 6.139587 6.216278 1.533624 36 37 36 O 0.000000 37 H 0.963901 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.975518 -0.923896 -0.659438 2 8 0 -6.295401 -0.081797 0.267263 3 6 0 -4.944788 0.056906 0.148523 4 6 0 -4.169609 -0.557171 -0.838753 5 6 0 -2.794818 -0.351761 -0.864604 6 6 0 -2.153316 0.460615 0.076159 7 6 0 -0.707672 0.673915 0.100773 8 6 0 0.202070 -0.202619 -0.449275 9 6 0 1.629279 -0.121620 -0.310272 10 6 0 2.296804 0.921464 0.389040 11 6 0 3.665031 0.946343 0.510283 12 6 0 4.438439 -0.068644 -0.075004 13 6 0 3.816338 -1.106968 -0.783338 14 6 0 2.446859 -1.126232 -0.895155 15 1 0 1.971402 -1.932295 -1.441776 16 1 0 4.420541 -1.881919 -1.232870 17 7 0 5.856882 -0.049276 0.037200 18 8 0 6.510291 -0.938949 -0.536062 19 8 0 6.415111 0.881266 0.642970 20 1 0 4.155221 1.747542 1.044449 21 1 0 1.722345 1.725321 0.827863 22 1 0 -0.158639 -0.993487 -1.099009 23 1 0 -0.380088 1.338268 0.885019 24 6 0 -2.956135 1.076841 1.049949 25 6 0 -4.324412 0.879906 1.094161 26 1 0 -4.931412 1.355805 1.854753 27 1 0 -2.492055 1.720782 1.788466 28 1 0 -2.222300 -0.830458 -1.649709 29 1 0 -4.622865 -1.189552 -1.588939 30 1 0 -8.022679 -0.901275 -0.367893 31 1 0 -6.873714 -0.549678 -1.680940 32 1 0 -6.604409 -1.950174 -0.605400 33 8 0 -0.682464 2.584460 -1.050815 34 1 0 -0.053741 2.260131 -1.708242 35 1 0 -0.019872 -1.578495 1.316778 36 8 0 -0.074858 -2.247786 2.021799 37 1 0 -0.678658 -2.915611 1.677504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9045818 0.0967061 0.0938948 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1528.6630426598 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.04D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.51D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999982 0.005895 -0.000756 -0.000479 Ang= 0.68 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= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1226 964. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-14 for 1389 1235. Error on total polarization charges = 0.02470 SCF Done: E(RB3LYP) = -1012.42179874 A.U. after 14 cycles NFock= 14 Conv=0.83D-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 -0.000882032 -0.001106226 -0.000876516 2 8 0.001368972 0.001378041 0.001075152 3 6 -0.000132034 -0.000003723 0.000061445 4 6 -0.000008006 -0.000021881 -0.000199180 5 6 -0.000686122 -0.000178362 -0.000051623 6 6 -0.002064198 -0.000640162 -0.000584834 7 6 -0.000283364 0.002271238 0.001907474 8 6 0.006549883 -0.001693109 -0.000822389 9 6 -0.003723409 -0.000064094 -0.000219780 10 6 -0.000885584 -0.000434004 -0.000096745 11 6 0.001396047 -0.000500667 0.000144017 12 6 -0.001371402 -0.000141269 0.002403624 13 6 -0.000944327 -0.000650185 0.000103344 14 6 -0.000014657 0.000412976 -0.000073498 15 1 0.000055226 -0.000011363 -0.000080163 16 1 -0.000227723 0.000201464 0.000047857 17 7 0.001348929 0.002011687 -0.009546686 18 8 0.001442886 -0.002854118 0.002627045 19 8 -0.001641304 0.001428847 0.004140355 20 1 0.000290900 0.000093479 0.000068385 21 1 -0.000231927 0.000054219 0.000010631 22 1 0.000293676 0.000356351 -0.000311032 23 1 0.001143865 0.000519143 -0.000457844 24 6 -0.000055026 -0.000088655 0.000049887 25 6 -0.000124082 -0.000015500 -0.000082040 26 1 -0.000010247 -0.000003763 -0.000000758 27 1 0.000125428 -0.000004759 0.000013459 28 1 -0.000096825 0.000094737 0.000230092 29 1 -0.000005977 0.000017847 0.000004279 30 1 -0.000081046 -0.000021198 -0.000058097 31 1 -0.000032303 -0.000074925 -0.000132100 32 1 -0.000069117 -0.000137204 -0.000021730 33 8 0.000045897 -0.000160052 -0.000783420 34 1 -0.000225011 0.000442882 0.000757717 35 1 -0.000430092 -0.000694189 0.000554836 36 8 0.000588764 0.000511041 0.000379081 37 1 -0.000424660 -0.000294544 -0.000180244 ------------------------------------------------------------------- Cartesian Forces: Max 0.009546686 RMS 0.001461018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004545112 RMS 0.000937334 Search for a saddle point. Step number 57 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06548 -0.00105 0.00045 0.00343 0.00347 Eigenvalues --- 0.00480 0.00519 0.00660 0.01002 0.01134 Eigenvalues --- 0.01423 0.01528 0.01613 0.01675 0.01720 Eigenvalues --- 0.01726 0.01861 0.01988 0.02092 0.02106 Eigenvalues --- 0.02189 0.02217 0.02349 0.02481 0.02599 Eigenvalues --- 0.02668 0.02707 0.02713 0.02756 0.02940 Eigenvalues --- 0.03805 0.04625 0.04869 0.05787 0.06243 Eigenvalues --- 0.07079 0.07720 0.08259 0.08412 0.08495 Eigenvalues --- 0.10402 0.10670 0.10884 0.11136 0.11200 Eigenvalues --- 0.11477 0.11759 0.11818 0.12133 0.12634 Eigenvalues --- 0.13153 0.13922 0.14779 0.15524 0.15610 Eigenvalues --- 0.16344 0.16754 0.17078 0.17329 0.17990 Eigenvalues --- 0.18855 0.19157 0.19314 0.19834 0.21495 Eigenvalues --- 0.23222 0.24045 0.26756 0.27176 0.27818 Eigenvalues --- 0.28681 0.29124 0.29573 0.32088 0.32971 Eigenvalues --- 0.33091 0.33391 0.33483 0.33862 0.33871 Eigenvalues --- 0.34659 0.34757 0.34924 0.34981 0.35142 Eigenvalues --- 0.35528 0.35800 0.36055 0.36646 0.38238 Eigenvalues --- 0.38737 0.39217 0.40925 0.41246 0.41764 Eigenvalues --- 0.42948 0.43163 0.43493 0.43650 0.44835 Eigenvalues --- 0.45932 0.47010 0.48129 0.48759 0.54076 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84969 -0.19982 -0.18575 0.14545 0.12502 R14 D36 D23 D24 D35 1 -0.12071 0.11818 -0.11512 0.10690 0.10233 RFO step: Lambda0=7.298138662D-08 Lambda=-1.31850138D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03848615 RMS(Int)= 0.03157582 Iteration 2 RMS(Cart)= 0.02530563 RMS(Int)= 0.00649560 Iteration 3 RMS(Cart)= 0.00653609 RMS(Int)= 0.00028251 Iteration 4 RMS(Cart)= 0.00016643 RMS(Int)= 0.00022286 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00022286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69275 0.00203 0.00000 0.01494 0.01494 2.70770 R2 2.05456 0.00006 0.00000 0.00001 0.00001 2.05457 R3 2.06480 0.00011 0.00000 -0.00018 -0.00018 2.06462 R4 2.06481 0.00010 0.00000 -0.00002 -0.00002 2.06479 R5 2.57551 -0.00030 0.00000 -0.00046 -0.00046 2.57505 R6 2.64069 -0.00006 0.00000 -0.00007 -0.00007 2.64062 R7 2.64320 -0.00012 0.00000 0.00004 0.00004 2.64324 R8 2.62727 -0.00006 0.00000 -0.00023 -0.00023 2.62704 R9 2.04241 -0.00001 0.00000 -0.00007 -0.00007 2.04234 R10 2.64326 0.00045 0.00000 0.00040 0.00040 2.64366 R11 2.04695 -0.00025 0.00000 -0.00102 -0.00102 2.04593 R12 2.76184 0.00282 0.00000 0.00958 0.00958 2.77141 R13 2.65405 -0.00004 0.00000 0.00027 0.00027 2.65432 R14 2.60378 0.00314 0.00000 0.01122 0.01122 2.61500 R15 2.03856 0.00048 0.00000 0.00118 0.00118 2.03973 R16 4.21582 0.00023 0.00000 0.00575 0.00575 4.22156 R17 2.71411 -0.00455 0.00000 -0.01799 -0.01799 2.69613 R18 2.05080 -0.00026 0.00000 -0.00059 -0.00059 2.05021 R19 4.25135 0.00092 0.00000 0.14515 0.14515 4.39651 R20 2.68757 -0.00083 0.00000 -0.00097 -0.00097 2.68660 R21 2.68565 -0.00012 0.00000 0.00136 0.00136 2.68702 R22 2.59613 0.00037 0.00000 0.00074 0.00074 2.59687 R23 2.04296 0.00017 0.00000 0.00008 0.00008 2.04304 R24 2.65298 -0.00083 0.00000 -0.00152 -0.00152 2.65145 R25 2.04190 0.00024 0.00000 0.00015 0.00015 2.04205 R26 2.65024 0.00063 0.00000 0.00133 0.00133 2.65157 R27 2.68909 0.00103 0.00000 0.00342 0.00342 2.69251 R28 2.59681 -0.00009 0.00000 -0.00094 -0.00094 2.59587 R29 2.04203 -0.00030 0.00000 -0.00044 -0.00044 2.04160 R30 2.04806 0.00001 0.00000 0.00018 0.00018 2.04824 R31 2.35048 0.00212 0.00000 0.00272 0.00272 2.35320 R32 2.34850 0.00177 0.00000 0.00511 0.00511 2.35361 R33 2.61365 0.00002 0.00000 -0.00035 -0.00035 2.61329 R34 2.04880 0.00006 0.00000 0.00034 0.00034 2.04914 R35 2.04705 0.00000 0.00000 0.00001 0.00001 2.04706 R36 1.82502 -0.00081 0.00000 -0.00157 -0.00157 1.82345 R37 1.83997 0.00005 0.00000 -0.00348 -0.00348 1.83648 R38 1.82151 0.00051 0.00000 0.00283 0.00283 1.82434 A1 1.84733 0.00005 0.00000 -0.00079 -0.00079 1.84654 A2 1.94027 0.00013 0.00000 -0.00053 -0.00053 1.93974 A3 1.93992 0.00012 0.00000 -0.00180 -0.00180 1.93812 A4 1.91061 -0.00010 0.00000 0.00036 0.00036 1.91097 A5 1.91071 -0.00010 0.00000 0.00165 0.00165 1.91236 A6 1.91375 -0.00010 0.00000 0.00111 0.00111 1.91487 A7 2.06744 0.00022 0.00000 0.00065 0.00065 2.06809 A8 2.17312 0.00011 0.00000 0.00094 0.00094 2.17406 A9 2.02697 -0.00017 0.00000 -0.00127 -0.00127 2.02569 A10 2.08309 0.00006 0.00000 0.00034 0.00034 2.08343 A11 2.09065 -0.00011 0.00000 -0.00056 -0.00056 2.09009 A12 2.11166 0.00004 0.00000 0.00023 0.00023 2.11189 A13 2.08086 0.00007 0.00000 0.00034 0.00034 2.08120 A14 2.12564 0.00019 0.00000 0.00065 0.00065 2.12630 A15 2.06103 -0.00008 0.00000 -0.00017 -0.00017 2.06087 A16 2.09641 -0.00011 0.00000 -0.00049 -0.00049 2.09592 A17 2.15285 0.00095 0.00000 0.00544 0.00544 2.15829 A18 2.04766 -0.00031 0.00000 -0.00054 -0.00054 2.04712 A19 2.08255 -0.00064 0.00000 -0.00490 -0.00490 2.07765 A20 2.15739 0.00012 0.00000 -0.00050 -0.00051 2.15688 A21 1.98504 0.00061 0.00000 0.01021 0.01021 1.99525 A22 1.69862 -0.00030 0.00000 -0.00341 -0.00341 1.69521 A23 2.07316 -0.00063 0.00000 -0.00706 -0.00708 2.06608 A24 1.90845 0.00021 0.00000 -0.00322 -0.00324 1.90521 A25 1.41459 -0.00014 0.00000 0.00181 0.00181 1.41640 A26 2.19148 -0.00025 0.00000 0.00214 0.00226 2.19374 A27 2.07504 0.00024 0.00000 -0.00341 -0.00322 2.07183 A28 1.58134 -0.00015 0.00000 -0.04786 -0.04787 1.53347 A29 2.01455 0.00000 0.00000 0.00069 0.00034 2.01488 A30 1.62737 0.00025 0.00000 0.04447 0.04448 1.67185 A31 1.56231 0.00012 0.00000 0.01398 0.01387 1.57618 A32 2.15959 -0.00065 0.00000 0.00124 0.00124 2.16083 A33 2.08514 0.00037 0.00000 -0.00007 -0.00008 2.08507 A34 2.03845 0.00028 0.00000 -0.00117 -0.00117 2.03728 A35 2.12249 -0.00018 0.00000 -0.00008 -0.00008 2.12241 A36 2.08925 -0.00009 0.00000 0.00034 0.00034 2.08959 A37 2.07136 0.00026 0.00000 -0.00027 -0.00027 2.07109 A38 2.09298 0.00014 0.00000 0.00075 0.00075 2.09373 A39 2.10467 0.00014 0.00000 0.00188 0.00188 2.10655 A40 2.08548 -0.00028 0.00000 -0.00261 -0.00261 2.08287 A41 2.09609 0.00007 0.00000 0.00027 0.00027 2.09636 A42 2.10183 -0.00308 0.00000 -0.01273 -0.01273 2.08910 A43 2.08525 0.00301 0.00000 0.01247 0.01247 2.09772 A44 2.08696 -0.00034 0.00000 -0.00161 -0.00161 2.08535 A45 2.08638 0.00025 0.00000 0.00136 0.00136 2.08774 A46 2.10985 0.00009 0.00000 0.00025 0.00025 2.11010 A47 2.12930 0.00002 0.00000 0.00185 0.00185 2.13115 A48 2.07252 0.00006 0.00000 -0.00055 -0.00056 2.07196 A49 2.08136 -0.00008 0.00000 -0.00129 -0.00129 2.08007 A50 2.06867 0.00308 0.00000 0.01411 0.01244 2.08111 A51 2.09020 -0.00446 0.00000 -0.01571 -0.01738 2.07282 A52 2.12264 0.00175 0.00000 0.00738 0.00570 2.12834 A53 2.12373 0.00012 0.00000 0.00015 0.00015 2.12388 A54 2.08084 -0.00017 0.00000 -0.00113 -0.00113 2.07972 A55 2.07860 0.00005 0.00000 0.00098 0.00098 2.07959 A56 2.09549 0.00005 0.00000 0.00000 0.00000 2.09550 A57 2.07677 -0.00003 0.00000 -0.00035 -0.00035 2.07642 A58 2.11092 -0.00001 0.00000 0.00035 0.00035 2.11127 A59 1.64200 -0.00022 0.00000 -0.01788 -0.01788 1.62412 A60 1.82656 -0.00018 0.00000 -0.00338 -0.00338 1.82319 A61 3.17282 0.00023 0.00000 0.05890 0.05890 3.23172 A62 3.03835 0.00042 0.00000 0.03627 0.03626 3.07461 D1 3.12219 0.00007 0.00000 0.04006 0.04006 -3.12093 D2 -1.08789 0.00005 0.00000 0.03973 0.03973 -1.04815 D3 1.04915 0.00009 0.00000 0.03952 0.03952 1.08867 D4 0.01751 0.00001 0.00000 -0.01522 -0.01522 0.00228 D5 -3.12688 -0.00002 0.00000 -0.01331 -0.01331 -3.14019 D6 -3.13668 -0.00002 0.00000 0.00121 0.00122 -3.13547 D7 0.00890 -0.00003 0.00000 -0.00119 -0.00119 0.00771 D8 0.00778 0.00001 0.00000 -0.00076 -0.00076 0.00703 D9 -3.12982 -0.00001 0.00000 -0.00316 -0.00316 -3.13298 D10 3.14071 0.00002 0.00000 -0.00088 -0.00087 3.13984 D11 -0.00112 0.00001 0.00000 -0.00123 -0.00123 -0.00235 D12 -0.00352 -0.00000 0.00000 0.00094 0.00094 -0.00258 D13 3.13783 -0.00001 0.00000 0.00058 0.00058 3.13842 D14 -0.00103 -0.00003 0.00000 -0.00142 -0.00142 -0.00245 D15 -3.12764 -0.00003 0.00000 -0.00109 -0.00109 -3.12872 D16 3.13664 -0.00002 0.00000 0.00094 0.00094 3.13758 D17 0.01004 -0.00002 0.00000 0.00128 0.00128 0.01131 D18 3.11456 0.00007 0.00000 0.00347 0.00347 3.11803 D19 -0.00968 0.00005 0.00000 0.00330 0.00330 -0.00638 D20 -0.04232 0.00007 0.00000 0.00313 0.00313 -0.03919 D21 3.11663 0.00005 0.00000 0.00296 0.00296 3.11959 D22 -0.40488 0.00002 0.00000 0.00952 0.00953 -0.39535 D23 3.12965 -0.00013 0.00000 0.00354 0.00351 3.13316 D24 1.67395 0.00011 0.00000 0.00221 0.00222 1.67617 D25 2.71902 0.00005 0.00000 0.00974 0.00976 2.72878 D26 -0.02963 -0.00010 0.00000 0.00376 0.00374 -0.02590 D27 -1.48534 0.00013 0.00000 0.00244 0.00245 -1.48289 D28 0.01406 -0.00004 0.00000 -0.00311 -0.00311 0.01095 D29 -3.13135 -0.00001 0.00000 -0.00185 -0.00185 -3.13319 D30 -3.11090 -0.00008 0.00000 -0.00338 -0.00338 -3.11429 D31 0.02688 -0.00005 0.00000 -0.00212 -0.00212 0.02476 D32 -3.00153 -0.00025 0.00000 0.00299 0.00301 -2.99852 D33 0.21331 -0.00001 0.00000 0.01305 0.01308 0.22639 D34 -1.35361 -0.00006 0.00000 0.02353 0.02351 -1.33009 D35 -0.27138 0.00017 0.00000 0.01294 0.01293 -0.25845 D36 2.94346 0.00042 0.00000 0.02300 0.02301 2.96647 D37 1.37654 0.00036 0.00000 0.03347 0.03344 1.40998 D38 1.30417 -0.00010 0.00000 0.01083 0.01084 1.31501 D39 -1.76417 0.00014 0.00000 0.02089 0.02091 -1.74326 D40 2.95210 0.00009 0.00000 0.03136 0.03134 2.98344 D41 -2.19026 -0.00002 0.00000 0.03728 0.03728 -2.15299 D42 0.07062 0.00004 0.00000 0.03332 0.03333 0.10395 D43 2.12088 -0.00067 0.00000 0.02639 0.02639 2.14727 D44 -0.03992 0.00012 0.00000 0.01376 0.01376 -0.02616 D45 3.10256 0.00017 0.00000 0.01739 0.01739 3.11995 D46 3.03067 -0.00010 0.00000 0.00385 0.00384 3.03451 D47 -0.11004 -0.00006 0.00000 0.00748 0.00747 -0.10257 D48 -1.66421 0.00015 0.00000 0.04059 0.04059 -1.62362 D49 1.47827 0.00019 0.00000 0.04421 0.04422 1.52249 D50 1.73648 0.00011 0.00000 0.44371 0.44363 2.18010 D51 -2.35146 -0.00015 0.00000 0.44403 0.44357 -1.90789 D52 -0.33782 -0.00014 0.00000 0.44554 0.44608 0.10826 D53 3.12623 0.00008 0.00000 0.00519 0.00519 3.13142 D54 -0.02973 0.00005 0.00000 0.00440 0.00440 -0.02533 D55 -0.01623 0.00004 0.00000 0.00165 0.00165 -0.01458 D56 3.11100 0.00000 0.00000 0.00086 0.00086 3.11186 D57 -3.13044 -0.00004 0.00000 -0.00245 -0.00244 -3.13289 D58 0.00687 -0.00002 0.00000 -0.00188 -0.00188 0.00499 D59 0.01198 0.00001 0.00000 0.00093 0.00093 0.01291 D60 -3.13389 0.00002 0.00000 0.00150 0.00149 -3.13240 D61 0.01034 0.00001 0.00000 -0.00402 -0.00402 0.00631 D62 3.14047 -0.00003 0.00000 -0.00138 -0.00138 3.13908 D63 -3.11703 0.00005 0.00000 -0.00324 -0.00324 -3.12028 D64 0.01309 0.00001 0.00000 -0.00060 -0.00060 0.01249 D65 0.00047 -0.00010 0.00000 0.00388 0.00388 0.00435 D66 3.13514 0.00002 0.00000 0.00509 0.00508 3.14022 D67 -3.12978 -0.00007 0.00000 0.00124 0.00124 -3.12854 D68 0.00488 0.00005 0.00000 0.00245 0.00245 0.00733 D69 -0.00467 0.00015 0.00000 -0.00136 -0.00136 -0.00602 D70 3.13826 0.00004 0.00000 -0.00294 -0.00294 3.13532 D71 -3.13939 0.00005 0.00000 -0.00246 -0.00247 3.14132 D72 0.00353 -0.00005 0.00000 -0.00404 -0.00405 -0.00052 D73 -3.09637 -0.00363 0.00000 -0.06291 -0.06287 3.12395 D74 -0.01578 0.00339 0.00000 0.04312 0.04309 0.02731 D75 0.03834 -0.00352 0.00000 -0.06175 -0.06172 -0.02338 D76 3.11892 0.00350 0.00000 0.04428 0.04425 -3.12002 D77 -0.00188 -0.00010 0.00000 -0.00105 -0.00105 -0.00293 D78 -3.13917 -0.00011 0.00000 -0.00162 -0.00162 -3.14079 D79 3.13836 0.00001 0.00000 0.00056 0.00055 3.13891 D80 0.00107 -0.00000 0.00000 -0.00001 -0.00002 0.00106 D81 -0.00767 0.00002 0.00000 0.00105 0.00105 -0.00662 D82 3.13416 0.00003 0.00000 0.00141 0.00141 3.13557 D83 3.13773 -0.00001 0.00000 -0.00021 -0.00021 3.13752 D84 -0.00363 -0.00001 0.00000 0.00015 0.00015 -0.00347 Item Value Threshold Converged? Maximum Force 0.004545 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.495475 0.001800 NO RMS Displacement 0.055021 0.001200 NO Predicted change in Energy=-1.089409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.035658 -0.946096 -0.226870 2 8 0 -6.314742 0.044755 0.515799 3 6 0 -4.968082 0.142685 0.332092 4 6 0 -4.226495 -0.659125 -0.539549 5 6 0 -2.852164 -0.477453 -0.643389 6 6 0 -2.178108 0.495285 0.102626 7 6 0 -0.727349 0.702460 0.046033 8 6 0 0.169256 -0.269449 -0.361877 9 6 0 1.590673 -0.177686 -0.279985 10 6 0 2.282601 0.961566 0.214513 11 6 0 3.654583 0.996711 0.284268 12 6 0 4.406593 -0.107033 -0.145722 13 6 0 3.760357 -1.245024 -0.651873 14 6 0 2.388411 -1.271140 -0.715640 15 1 0 1.894271 -2.152979 -1.106777 16 1 0 4.347449 -2.088099 -0.986145 17 7 0 5.828866 -0.063844 -0.072440 18 8 0 6.487182 -1.055414 -0.438619 19 8 0 6.373979 0.950099 0.402941 20 1 0 4.165576 1.871348 0.660571 21 1 0 1.724699 1.831219 0.532778 22 1 0 -0.212881 -1.156729 -0.855606 23 1 0 -0.367198 1.499832 0.678135 24 6 0 -2.948026 1.295108 0.963108 25 6 0 -4.315167 1.125317 1.083503 26 1 0 -4.896825 1.745201 1.754968 27 1 0 -2.457537 2.063896 1.549809 28 1 0 -2.306027 -1.105332 -1.335958 29 1 0 -4.705124 -1.420862 -1.138474 30 1 0 -8.078270 -0.829462 0.058491 31 1 0 -6.931922 -0.785120 -1.302505 32 1 0 -6.696402 -1.952573 0.029590 33 8 0 -0.742318 2.360791 -1.450720 34 1 0 -0.160500 1.887429 -2.057762 35 1 0 -0.120355 -1.283401 1.711955 36 8 0 -0.148905 -1.759988 2.558415 37 1 0 -0.404712 -2.659813 2.319938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432851 0.000000 3 C 2.402655 1.362656 0.000000 4 C 2.841041 2.443355 1.397358 0.000000 5 C 4.230217 3.688614 2.411068 1.390171 0.000000 6 C 5.077592 4.181559 2.821514 2.437405 1.398967 7 C 6.525870 5.645549 4.287074 3.800111 2.526328 8 C 7.237876 6.550669 5.200355 4.416564 3.041626 9 C 8.660649 7.948480 6.595039 5.842824 4.467742 10 C 9.521761 8.651337 7.297726 6.750080 5.401165 11 C 10.877363 10.017349 8.664988 8.095175 6.735834 12 C 11.473261 10.742797 9.390165 8.659683 7.285220 13 C 10.808511 10.224217 8.892669 8.009101 6.656926 14 C 9.442331 8.887795 7.564036 6.645491 5.300828 15 H 9.053973 8.651629 7.377826 6.325909 5.054776 16 H 11.465418 10.976668 9.669192 8.703674 7.385532 17 N 12.895665 12.158332 10.806497 10.083790 8.709611 18 O 13.524939 12.884508 11.543506 10.721479 9.359452 19 O 13.557676 12.721479 11.370984 10.763268 9.394382 20 H 11.584178 10.639289 9.301607 8.847058 7.514376 21 H 9.221409 8.235554 6.905414 6.539756 5.259373 22 H 6.854922 6.368440 5.070606 4.056673 2.733544 23 H 7.160304 6.125103 4.809338 4.586722 3.439641 24 C 4.811214 3.619150 2.409748 2.776956 2.394158 25 C 3.661816 2.342691 1.398743 2.413793 2.773339 26 H 3.968043 2.537232 2.144227 3.390418 3.856546 27 H 5.759847 4.474834 3.387732 3.861279 3.379986 28 H 4.860539 4.563059 3.380307 2.126398 1.082658 29 H 2.547118 2.734140 2.162496 1.080759 2.137426 30 H 1.087232 2.020746 3.270045 3.901645 5.284764 31 H 1.092549 2.091849 2.718344 2.813772 4.144095 32 H 1.092641 2.090785 2.732893 2.845588 4.172176 33 O 7.213836 6.346899 5.094653 4.699958 3.627514 34 H 7.658252 6.920503 5.645209 5.032119 3.852035 35 H 7.189870 6.447110 5.238149 4.724339 3.695941 36 O 7.473125 6.741433 5.639251 5.237940 4.382243 37 H 7.307017 6.745225 5.712257 5.175465 4.419731 6 7 8 9 10 6 C 0.000000 7 C 1.466569 0.000000 8 C 2.512110 1.383798 0.000000 9 C 3.847465 2.500833 1.426728 0.000000 10 C 4.486408 3.025776 2.512738 1.421685 0.000000 11 C 5.857022 4.398257 3.764064 2.440762 1.374204 12 C 6.616853 5.200904 4.245955 2.820005 2.404790 13 C 6.234044 4.941585 3.732539 2.446434 2.793461 14 C 4.964162 3.766059 2.460322 1.421909 2.421024 15 H 5.006019 4.044180 2.660496 2.162762 3.405436 16 H 7.102266 5.882702 4.599402 3.427558 3.873710 17 N 8.028381 6.601909 5.670735 4.244799 3.702675 18 O 8.819572 7.441402 6.367089 4.977085 4.708852 19 O 8.569435 7.114602 6.369524 4.961684 4.095730 20 H 6.515150 5.068005 4.647471 3.422472 2.138286 21 H 4.147487 2.742910 2.762719 2.171231 1.081131 22 H 2.740342 2.129369 1.084925 2.131354 3.443800 23 H 2.149353 1.079381 2.121264 2.750512 2.743376 24 C 1.404606 2.474604 3.731068 4.930941 5.294441 25 C 2.434355 3.758669 4.913710 6.199666 6.656764 26 H 3.418179 4.625181 5.848506 7.065844 7.384527 27 H 2.152431 2.666159 3.999885 4.976026 5.046489 28 H 2.155890 2.769519 2.788289 4.142447 5.266074 29 H 3.405548 4.662000 5.068375 6.474530 7.505654 30 H 6.047215 7.508860 8.277197 9.696794 10.515691 31 H 5.119822 6.521363 7.181742 8.605181 9.500510 32 H 5.139292 6.532922 7.079789 8.480664 9.441869 33 O 2.820370 2.233955 2.989098 3.641062 3.725717 34 H 3.267428 2.480207 2.763492 3.239105 3.462542 35 H 3.160381 2.662213 2.326532 2.849218 3.613365 36 O 3.903180 3.565152 3.294091 3.685963 4.337391 37 H 4.244531 4.071807 3.638050 4.111217 4.976831 11 12 13 14 15 11 C 0.000000 12 C 1.403089 0.000000 13 C 2.431650 1.403152 0.000000 14 C 2.783192 2.398544 1.373675 0.000000 15 H 3.867072 3.379539 2.124522 1.083882 0.000000 16 H 3.407354 2.152773 1.080366 2.139726 2.456999 17 N 2.445306 1.424814 2.451460 3.702432 4.573332 18 O 3.571750 2.305226 2.741716 4.113782 4.769268 19 O 2.722382 2.299818 3.572425 4.697859 5.654743 20 H 1.080605 2.149927 3.405655 3.863613 4.947479 21 H 2.117219 3.377830 3.874348 3.409354 4.311696 22 H 4.570984 4.790130 3.979437 2.607566 2.344289 23 H 4.072222 5.103904 5.132237 4.149009 4.652223 24 C 6.644119 7.568746 7.352743 6.154785 6.294566 25 C 8.010758 8.893750 8.593261 7.342880 7.355384 26 H 8.709178 9.674553 9.470012 8.262982 8.336928 27 H 6.332337 7.396217 7.379604 6.303803 6.616473 28 H 6.524767 6.890031 6.106430 4.738146 4.335042 29 H 8.817798 9.259324 8.481277 7.107703 6.639956 30 H 11.876267 12.507414 11.867198 10.504559 10.127246 31 H 10.852044 11.417525 10.721924 9.351429 8.933702 32 H 10.765966 11.256698 10.502800 9.140762 8.667823 33 O 4.919720 5.857001 5.823584 4.851054 5.238703 34 H 4.564356 5.337801 5.211708 4.274903 4.631560 35 H 4.635445 5.032699 4.544125 3.491027 3.572133 36 O 5.218971 5.549521 5.084630 4.170897 4.214575 37 H 5.830265 5.978697 5.308586 4.352549 4.157472 16 17 18 19 20 16 H 0.000000 17 N 2.669655 0.000000 18 O 2.438171 1.245262 0.000000 19 O 3.907304 1.245478 2.177870 0.000000 20 H 4.292082 2.654959 3.894099 2.406681 0.000000 21 H 4.954493 4.560892 5.653097 4.733818 2.444550 22 H 4.656297 6.189544 6.713791 7.029181 5.535245 23 H 6.153940 6.434256 7.399929 6.769151 4.548008 24 C 8.274638 8.941640 9.824100 9.345190 7.143312 25 C 9.468390 10.278702 11.124891 10.712222 8.523992 26 H 10.376150 11.029619 11.926897 11.379419 9.129114 27 H 8.365283 8.707665 9.679459 8.975049 6.685315 28 H 6.734756 8.298051 8.839017 9.087962 7.397864 29 H 9.078408 10.674402 11.220119 11.434331 9.631434 30 H 12.532914 13.928809 14.575684 14.565472 12.552634 31 H 11.358788 12.840210 13.449599 13.526512 11.578642 32 H 11.091291 12.667282 13.222367 13.394019 11.532696 33 O 6.776000 7.138555 8.059806 7.487843 5.365122 34 H 6.105308 6.604655 7.448062 7.045073 5.109259 35 H 5.280962 6.329661 6.952445 6.991309 5.424670 36 O 5.734873 6.747744 7.315483 7.385029 5.950056 37 H 5.817223 7.163799 7.594862 7.915616 6.646235 21 22 23 24 25 21 H 0.000000 22 H 3.822259 0.000000 23 H 2.122965 3.071399 0.000000 24 C 4.723024 4.098810 2.604572 0.000000 25 C 6.105864 5.079039 3.986357 1.382895 0.000000 26 H 6.733923 6.097182 4.662327 2.151150 1.083257 27 H 4.310404 4.604012 2.333988 1.084359 2.132877 28 H 5.325622 2.148171 3.821322 3.385259 3.855676 29 H 7.396738 4.508883 5.536074 3.857529 3.401804 30 H 10.168695 7.925087 8.078997 5.625969 4.362654 31 H 9.227707 6.744132 7.227692 5.033068 4.023706 32 H 9.245822 6.591887 7.238683 5.046703 4.031677 33 O 3.209499 3.606579 2.326798 3.439097 4.551256 34 H 3.204377 3.273351 2.770936 4.152927 5.263993 35 H 3.807300 2.572348 2.979278 3.899385 4.877840 36 O 4.528837 3.467499 3.769553 4.440010 5.278076 37 H 5.281827 3.518542 4.472087 4.893958 5.581007 26 27 28 29 30 26 H 0.000000 27 H 2.468559 0.000000 28 H 4.938785 4.288894 0.000000 29 H 4.293333 4.941867 2.427803 0.000000 30 H 4.430408 6.495244 5.944693 3.627753 0.000000 31 H 4.460077 6.022683 4.637085 2.321573 1.779997 32 H 4.459702 6.034159 4.675247 2.369025 1.780947 33 O 5.283494 3.468904 3.804255 5.486549 8.140738 34 H 6.081933 4.280431 3.752453 5.695919 8.634298 35 H 5.655877 4.085720 3.754816 5.400366 8.140541 36 O 5.956058 4.579209 4.499765 5.877169 8.366021 37 H 6.316836 5.207745 4.404200 5.655895 8.206571 31 32 33 34 35 31 H 0.000000 32 H 1.786867 0.000000 33 O 6.944776 7.499836 0.000000 34 H 7.318818 7.862612 0.964927 0.000000 35 H 7.465434 6.820743 4.865129 4.926108 0.000000 36 O 7.865519 7.021521 5.779803 5.883271 0.971826 37 H 7.696820 6.732848 6.287948 6.316748 1.531343 36 37 36 O 0.000000 37 H 0.965397 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.983062 -0.903436 -0.678940 2 8 0 -6.291184 -0.082063 0.269593 3 6 0 -4.940839 0.054598 0.148253 4 6 0 -4.168846 -0.551707 -0.846247 5 6 0 -2.793741 -0.349184 -0.871637 6 6 0 -2.148644 0.453653 0.075154 7 6 0 -0.698658 0.671757 0.103372 8 6 0 0.216932 -0.194817 -0.467277 9 6 0 1.634737 -0.117903 -0.327754 10 6 0 2.303237 0.899073 0.407130 11 6 0 3.672436 0.922882 0.521873 12 6 0 4.445201 -0.068677 -0.101267 13 6 0 3.822684 -1.081934 -0.845993 14 6 0 2.453282 -1.098118 -0.953043 15 1 0 1.977490 -1.883503 -1.528886 16 1 0 4.425786 -1.838102 -1.327313 17 7 0 5.864504 -0.037576 0.020001 18 8 0 6.540920 -0.932488 -0.520621 19 8 0 6.387823 0.860198 0.706553 20 1 0 4.165542 1.704269 1.082220 21 1 0 1.729533 1.684590 0.879010 22 1 0 -0.144031 -0.964419 -1.141429 23 1 0 -0.362734 1.325184 0.894100 24 6 0 -2.948633 1.060203 1.057515 25 6 0 -4.317106 0.865973 1.101726 26 1 0 -4.922201 1.335178 1.867985 27 1 0 -2.480934 1.695192 1.801747 28 1 0 -2.223504 -0.822026 -1.661193 29 1 0 -4.624412 -1.177280 -1.600672 30 1 0 -8.034078 -0.849843 -0.405871 31 1 0 -6.851078 -0.527247 -1.696154 32 1 0 -6.642605 -1.940135 -0.622292 33 8 0 -0.686237 2.599294 -1.025789 34 1 0 -0.083980 2.260488 -1.699274 35 1 0 -0.121225 -1.609290 1.348671 36 8 0 -0.169104 -2.247818 2.079721 37 1 0 -0.410717 -3.081178 1.656489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8950248 0.0964652 0.0938869 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.6059190003 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.04D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.51D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999984 -0.005586 0.000486 0.000263 Ang= -0.64 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27252588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1599. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2121 205. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1599. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-14 for 1834 1719. Error on total polarization charges = 0.02463 SCF Done: E(RB3LYP) = -1012.42203699 A.U. after 14 cycles NFock= 14 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 0.001226882 0.001300781 0.000810019 2 8 -0.001185134 -0.001310404 -0.001294582 3 6 -0.000432487 -0.000311920 0.000103181 4 6 0.000008779 0.000094509 0.000128394 5 6 0.000194006 0.000154181 -0.000089889 6 6 0.000743760 0.000647393 0.000262031 7 6 0.000519110 -0.001776174 -0.000261982 8 6 -0.002657179 0.001016123 -0.000059650 9 6 0.001182981 0.000010092 -0.000074497 10 6 0.000386674 0.000163465 0.000124771 11 6 -0.000619452 0.000248515 -0.000174736 12 6 0.000778341 0.000365605 -0.001572552 13 6 0.000451189 0.000335061 -0.000143309 14 6 0.000024131 -0.000247330 -0.000010916 15 1 -0.000014304 0.000016649 0.000033719 16 1 0.000104881 -0.000101009 -0.000039420 17 7 -0.000739503 -0.002162520 0.006591487 18 8 -0.000748766 0.001381159 -0.002111477 19 8 0.000804074 0.000141078 -0.002571289 20 1 -0.000151053 -0.000063839 -0.000009102 21 1 -0.000168302 0.000032026 0.000101045 22 1 -0.000075282 -0.000074756 0.000061100 23 1 -0.000267558 0.000121056 -0.000246897 24 6 0.000052909 -0.000012325 0.000010599 25 6 -0.000052897 0.000007604 -0.000014018 26 1 0.000013151 -0.000012903 0.000020338 27 1 -0.000064107 -0.000054567 -0.000040218 28 1 0.000109887 -0.000173820 -0.000025033 29 1 0.000002505 -0.000018827 -0.000003476 30 1 0.000179147 0.000095263 0.000194295 31 1 -0.000008176 0.000141314 0.000154861 32 1 0.000115441 0.000111831 -0.000004490 33 8 -0.000119486 -0.000251846 -0.000072303 34 1 0.000252546 0.000327958 0.000113304 35 1 0.000365609 0.000293491 -0.000231643 36 8 -0.000391801 -0.001127357 -0.000035630 37 1 0.000179484 0.000694442 0.000377965 ------------------------------------------------------------------- Cartesian Forces: Max 0.006591487 RMS 0.000916884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002566378 RMS 0.000538479 Search for a saddle point. Step number 58 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06548 -0.00056 0.00031 0.00343 0.00347 Eigenvalues --- 0.00481 0.00519 0.00659 0.01005 0.01137 Eigenvalues --- 0.01423 0.01528 0.01613 0.01675 0.01720 Eigenvalues --- 0.01726 0.01861 0.01987 0.02092 0.02106 Eigenvalues --- 0.02190 0.02218 0.02349 0.02481 0.02599 Eigenvalues --- 0.02668 0.02707 0.02713 0.02757 0.02942 Eigenvalues --- 0.03805 0.04626 0.04873 0.05786 0.06244 Eigenvalues --- 0.07087 0.07727 0.08412 0.08489 0.08528 Eigenvalues --- 0.10403 0.10669 0.10883 0.11136 0.11201 Eigenvalues --- 0.11480 0.11759 0.11825 0.12146 0.12635 Eigenvalues --- 0.13163 0.13924 0.14779 0.15518 0.15611 Eigenvalues --- 0.16344 0.16753 0.17078 0.17328 0.17991 Eigenvalues --- 0.18855 0.19158 0.19316 0.19834 0.21495 Eigenvalues --- 0.23220 0.24048 0.26799 0.27193 0.27817 Eigenvalues --- 0.28683 0.29154 0.29590 0.32091 0.32972 Eigenvalues --- 0.33092 0.33392 0.33483 0.33863 0.33871 Eigenvalues --- 0.34659 0.34758 0.34925 0.34985 0.35143 Eigenvalues --- 0.35528 0.35802 0.36055 0.36647 0.38242 Eigenvalues --- 0.38739 0.39217 0.40955 0.41252 0.41763 Eigenvalues --- 0.42948 0.43165 0.43497 0.43652 0.44836 Eigenvalues --- 0.45935 0.47011 0.48131 0.48760 0.54084 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84973 0.19984 0.18552 -0.14531 -0.12530 R14 D36 D23 D24 D35 1 0.12067 -0.11802 0.11574 -0.10718 -0.10215 RFO step: Lambda0=1.808468773D-06 Lambda=-6.94758375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05418135 RMS(Int)= 0.02924417 Iteration 2 RMS(Cart)= 0.02654610 RMS(Int)= 0.00423789 Iteration 3 RMS(Cart)= 0.00409263 RMS(Int)= 0.00018534 Iteration 4 RMS(Cart)= 0.00007245 RMS(Int)= 0.00016981 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70770 -0.00250 0.00000 -0.00912 -0.00912 2.69858 R2 2.05457 -0.00011 0.00000 -0.00009 -0.00009 2.05448 R3 2.06462 -0.00014 0.00000 -0.00018 -0.00018 2.06444 R4 2.06479 -0.00006 0.00000 0.00030 0.00030 2.06509 R5 2.57505 -0.00036 0.00000 -0.00066 -0.00066 2.57439 R6 2.64062 0.00001 0.00000 -0.00002 -0.00002 2.64060 R7 2.64324 -0.00000 0.00000 0.00010 0.00010 2.64335 R8 2.62704 0.00005 0.00000 0.00027 0.00027 2.62731 R9 2.04234 0.00002 0.00000 0.00002 0.00002 2.04235 R10 2.64366 -0.00013 0.00000 -0.00077 -0.00077 2.64289 R11 2.04593 0.00017 0.00000 -0.00000 -0.00000 2.04593 R12 2.77141 -0.00097 0.00000 -0.00304 -0.00304 2.76838 R13 2.65432 0.00001 0.00000 0.00016 0.00016 2.65448 R14 2.61500 -0.00160 0.00000 -0.01575 -0.01574 2.59925 R15 2.03973 -0.00015 0.00000 0.00039 0.00039 2.04012 R16 4.22156 0.00003 0.00000 0.00594 0.00594 4.22750 R17 2.69613 0.00130 0.00000 0.00312 0.00312 2.69924 R18 2.05021 0.00006 0.00000 -0.00031 -0.00031 2.04990 R19 4.39651 0.00015 0.00000 0.08623 0.08623 4.48273 R20 2.68660 0.00025 0.00000 0.00090 0.00090 2.68750 R21 2.68702 0.00006 0.00000 -0.00042 -0.00042 2.68659 R22 2.59687 -0.00016 0.00000 -0.00067 -0.00067 2.59620 R23 2.04304 0.00014 0.00000 0.00105 0.00105 2.04409 R24 2.65145 0.00044 0.00000 0.00104 0.00104 2.65249 R25 2.04205 -0.00013 0.00000 -0.00007 -0.00007 2.04198 R26 2.65157 -0.00023 0.00000 -0.00039 -0.00039 2.65118 R27 2.69251 -0.00060 0.00000 -0.00111 -0.00111 2.69140 R28 2.59587 0.00004 0.00000 0.00011 0.00011 2.59598 R29 2.04160 0.00015 0.00000 0.00027 0.00027 2.04187 R30 2.04824 -0.00002 0.00000 -0.00029 -0.00029 2.04795 R31 2.35320 -0.00088 0.00000 -0.00094 -0.00094 2.35227 R32 2.35361 -0.00051 0.00000 -0.00393 -0.00393 2.34969 R33 2.61329 0.00008 0.00000 0.00023 0.00023 2.61352 R34 2.04914 -0.00009 0.00000 -0.00020 -0.00020 2.04894 R35 2.04706 -0.00000 0.00000 0.00001 0.00001 2.04707 R36 1.82345 -0.00007 0.00000 0.00140 0.00140 1.82485 R37 1.83648 0.00052 0.00000 0.00256 0.00256 1.83904 R38 1.82434 -0.00080 0.00000 -0.00188 -0.00188 1.82246 A1 1.84654 -0.00031 0.00000 -0.00062 -0.00062 1.84592 A2 1.93974 -0.00009 0.00000 -0.00069 -0.00069 1.93905 A3 1.93812 -0.00010 0.00000 0.00199 0.00199 1.94011 A4 1.91097 0.00019 0.00000 0.00120 0.00120 1.91217 A5 1.91236 0.00015 0.00000 -0.00178 -0.00178 1.91058 A6 1.91487 0.00015 0.00000 -0.00015 -0.00015 1.91472 A7 2.06809 -0.00057 0.00000 -0.00091 -0.00091 2.06718 A8 2.17406 -0.00004 0.00000 -0.00023 -0.00023 2.17383 A9 2.02569 0.00010 0.00000 0.00120 0.00120 2.02690 A10 2.08343 -0.00006 0.00000 -0.00098 -0.00098 2.08245 A11 2.09009 0.00010 0.00000 0.00096 0.00096 2.09105 A12 2.11189 -0.00004 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0.00089 2.08096 A50 2.08111 -0.00145 0.00000 -0.00437 -0.00560 2.07551 A51 2.07282 0.00206 0.00000 0.00642 0.00519 2.07801 A52 2.12834 -0.00041 0.00000 0.00162 0.00038 2.12872 A53 2.12388 0.00001 0.00000 0.00061 0.00061 2.12449 A54 2.07972 0.00002 0.00000 0.00101 0.00101 2.08072 A55 2.07959 -0.00003 0.00000 -0.00161 -0.00161 2.07797 A56 2.09550 -0.00002 0.00000 0.00003 0.00003 2.09553 A57 2.07642 0.00002 0.00000 0.00020 0.00020 2.07662 A58 2.11127 0.00000 0.00000 -0.00023 -0.00023 2.11104 A59 1.62412 0.00031 0.00000 0.02971 0.02971 1.65384 A60 1.82319 0.00036 0.00000 0.00364 0.00364 1.82683 A61 3.23172 -0.00026 0.00000 0.08923 0.08923 3.32095 A62 3.07461 0.00004 0.00000 0.03033 0.03033 3.10494 D1 -3.12093 -0.00020 0.00000 0.01507 0.01507 -3.10586 D2 -1.04815 -0.00020 0.00000 0.01578 0.01578 -1.03237 D3 1.08867 -0.00014 0.00000 0.01651 0.01651 1.10518 D4 0.00228 -0.00009 0.00000 -0.04804 -0.04805 -0.04576 D5 -3.14019 -0.00010 0.00000 -0.04515 -0.04515 3.09785 D6 -3.13547 -0.00002 0.00000 0.00169 0.00169 -3.13378 D7 0.00771 -0.00003 0.00000 0.00150 0.00150 0.00920 D8 0.00703 -0.00002 0.00000 -0.00129 -0.00129 0.00573 D9 -3.13298 -0.00003 0.00000 -0.00149 -0.00149 -3.13447 D10 3.13984 0.00002 0.00000 -0.00139 -0.00139 3.13845 D11 -0.00235 0.00001 0.00000 -0.00187 -0.00187 -0.00422 D12 -0.00258 0.00001 0.00000 0.00135 0.00135 -0.00124 D13 3.13842 0.00001 0.00000 0.00087 0.00087 3.13928 D14 -0.00245 0.00001 0.00000 -0.00057 -0.00057 -0.00302 D15 -3.12872 -0.00005 0.00000 0.00062 0.00062 -3.12810 D16 3.13758 0.00002 0.00000 -0.00038 -0.00038 3.13720 D17 0.01131 -0.00004 0.00000 0.00081 0.00081 0.01212 D18 3.11803 -0.00000 0.00000 0.00338 0.00338 3.12141 D19 -0.00638 0.00001 0.00000 0.00229 0.00229 -0.00409 D20 -0.03919 0.00006 0.00000 0.00215 0.00215 -0.03704 D21 3.11959 0.00007 0.00000 0.00107 0.00106 3.12065 D22 -0.39535 0.00012 0.00000 -0.00207 -0.00207 -0.39742 D23 3.13316 -0.00009 0.00000 -0.01962 -0.01959 3.11358 D24 1.67617 0.00009 0.00000 -0.01224 -0.01227 1.66389 D25 2.72878 0.00010 0.00000 -0.00098 -0.00099 2.72779 D26 -0.02590 -0.00010 0.00000 -0.01854 -0.01850 -0.04439 D27 -1.48289 0.00008 0.00000 -0.01116 -0.01119 -1.49408 D28 0.01095 -0.00001 0.00000 -0.00224 -0.00224 0.00871 D29 -3.13319 -0.00000 0.00000 -0.00075 -0.00075 -3.13395 D30 -3.11429 0.00000 0.00000 -0.00325 -0.00326 -3.11754 D31 0.02476 0.00001 0.00000 -0.00177 -0.00177 0.02299 D32 -2.99852 -0.00002 0.00000 0.00755 0.00751 -2.99101 D33 0.22639 -0.00002 0.00000 -0.01692 -0.01698 0.20942 D34 -1.33009 -0.00010 0.00000 -0.00696 -0.00693 -1.33702 D35 -0.25845 0.00008 0.00000 0.02403 0.02403 -0.23442 D36 2.96647 0.00008 0.00000 -0.00043 -0.00046 2.96601 D37 1.40998 0.00000 0.00000 0.00953 0.00959 1.41957 D38 1.31501 -0.00009 0.00000 0.03340 0.03339 1.34840 D39 -1.74326 -0.00009 0.00000 0.00893 0.00891 -1.73436 D40 2.98344 -0.00017 0.00000 0.01889 0.01895 3.00239 D41 -2.15299 -0.00039 0.00000 -0.21774 -0.21776 -2.37074 D42 0.10395 -0.00024 0.00000 -0.22058 -0.22056 -0.11661 D43 2.14727 -0.00005 0.00000 -0.21563 -0.21563 1.93164 D44 -0.02616 0.00007 0.00000 -0.00128 -0.00130 -0.02745 D45 3.11995 0.00003 0.00000 -0.00661 -0.00662 3.11333 D46 3.03451 0.00007 0.00000 0.02264 0.02261 3.05712 D47 -0.10257 0.00003 0.00000 0.01731 0.01729 -0.08528 D48 -1.62362 -0.00004 0.00000 0.05564 0.05568 -1.56794 D49 1.52249 -0.00007 0.00000 0.05032 0.05036 1.57285 D50 2.18010 0.00014 0.00000 0.42554 0.42496 2.60506 D51 -1.90789 -0.00021 0.00000 0.42208 0.42232 -1.48558 D52 0.10826 0.00001 0.00000 0.42347 0.42381 0.53208 D53 3.13142 -0.00003 0.00000 -0.00400 -0.00399 3.12742 D54 -0.02533 0.00001 0.00000 -0.00051 -0.00051 -0.02585 D55 -0.01458 0.00001 0.00000 0.00120 0.00120 -0.01339 D56 3.11186 0.00004 0.00000 0.00468 0.00468 3.11653 D57 -3.13289 0.00002 0.00000 0.00468 0.00469 -3.12820 D58 0.00499 0.00001 0.00000 0.00412 0.00412 0.00911 D59 0.01291 -0.00001 0.00000 -0.00027 -0.00027 0.01264 D60 -3.13240 -0.00002 0.00000 -0.00083 -0.00083 -3.13323 D61 0.00631 -0.00004 0.00000 -0.00000 -0.00000 0.00631 D62 3.13908 0.00001 0.00000 0.00065 0.00065 3.13974 D63 -3.12028 -0.00007 0.00000 -0.00342 -0.00343 -3.12371 D64 0.01249 -0.00002 0.00000 -0.00277 -0.00277 0.00972 D65 0.00435 0.00009 0.00000 -0.00216 -0.00216 0.00219 D66 3.14022 0.00000 0.00000 -0.00075 -0.00074 3.13948 D67 -3.12854 0.00003 0.00000 -0.00280 -0.00280 -3.13134 D68 0.00733 -0.00005 0.00000 -0.00138 -0.00138 0.00595 D69 -0.00602 -0.00009 0.00000 0.00306 0.00306 -0.00296 D70 3.13532 -0.00003 0.00000 0.00243 0.00243 3.13775 D71 3.14132 -0.00002 0.00000 0.00160 0.00160 -3.14026 D72 -0.00052 0.00004 0.00000 0.00096 0.00097 0.00045 D73 3.12395 0.00256 0.00000 0.02871 0.02868 -3.13056 D74 0.02731 -0.00249 0.00000 -0.06195 -0.06192 -0.03462 D75 -0.02338 0.00248 0.00000 0.03015 0.03012 0.00674 D76 -3.12002 -0.00257 0.00000 -0.06051 -0.06048 3.10268 D77 -0.00293 0.00006 0.00000 -0.00184 -0.00184 -0.00477 D78 -3.14079 0.00006 0.00000 -0.00127 -0.00127 3.14113 D79 3.13891 -0.00000 0.00000 -0.00120 -0.00119 3.13772 D80 0.00106 0.00000 0.00000 -0.00063 -0.00063 0.00043 D81 -0.00662 0.00000 0.00000 0.00046 0.00046 -0.00617 D82 3.13557 0.00000 0.00000 0.00095 0.00095 3.13652 D83 3.13752 -0.00001 0.00000 -0.00103 -0.00103 3.13649 D84 -0.00347 -0.00001 0.00000 -0.00054 -0.00054 -0.00401 Item Value Threshold Converged? Maximum Force 0.002566 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.697207 0.001800 NO RMS Displacement 0.072760 0.001200 NO Predicted change in Energy=-5.952843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.051536 -0.912139 -0.267773 2 8 0 -6.320659 0.025534 0.523332 3 6 0 -4.974813 0.122725 0.335890 4 6 0 -4.238134 -0.671809 -0.546489 5 6 0 -2.863323 -0.494269 -0.653030 6 6 0 -2.183444 0.467974 0.100504 7 6 0 -0.734160 0.672358 0.037911 8 6 0 0.160858 -0.284704 -0.380278 9 6 0 1.583555 -0.190978 -0.294195 10 6 0 2.270643 0.943916 0.218124 11 6 0 3.641761 0.981223 0.296247 12 6 0 4.398401 -0.116389 -0.143007 13 6 0 3.756746 -1.250031 -0.663956 14 6 0 2.385254 -1.278289 -0.737161 15 1 0 1.894817 -2.156341 -1.140847 16 1 0 4.347788 -2.088657 -1.002893 17 7 0 5.820065 -0.079906 -0.065795 18 8 0 6.470310 -1.060375 -0.472377 19 8 0 6.375662 0.948027 0.359305 20 1 0 4.148081 1.852342 0.686657 21 1 0 1.707101 1.806879 0.546402 22 1 0 -0.216934 -1.176947 -0.868004 23 1 0 -0.376281 1.475151 0.664769 24 6 0 -2.947829 1.259570 0.973572 25 6 0 -4.315315 1.093651 1.096811 26 1 0 -4.892008 1.708041 1.777553 27 1 0 -2.453967 2.020290 1.567718 28 1 0 -2.322823 -1.116731 -1.354849 29 1 0 -4.720783 -1.425567 -1.152260 30 1 0 -8.093145 -0.792793 0.019938 31 1 0 -6.939742 -0.699141 -1.333412 32 1 0 -6.731700 -1.936466 -0.061214 33 8 0 -0.811307 2.329186 -1.463280 34 1 0 -0.083759 1.986730 -1.997990 35 1 0 -0.200831 -1.230948 1.764704 36 8 0 -0.173052 -1.642646 2.646073 37 1 0 -0.035766 -2.581392 2.472920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428026 0.000000 3 C 2.397526 1.362307 0.000000 4 C 2.837371 2.442890 1.397345 0.000000 5 C 4.226602 3.688792 2.411853 1.390315 0.000000 6 C 5.073328 4.182234 2.822472 2.437101 1.398557 7 C 6.520223 5.644730 4.286493 3.798176 2.524233 8 C 7.240508 6.551551 5.201347 4.419119 3.043680 9 C 8.665192 7.949328 6.596029 5.846957 4.471630 10 C 9.517565 8.645637 7.292795 6.749769 5.402304 11 C 10.874260 10.010730 8.659327 8.095398 6.737531 12 C 11.478233 10.740689 9.388486 8.663777 7.289414 13 C 10.820817 10.226964 8.895183 8.016623 6.663078 14 C 9.455548 8.892790 7.568677 6.653829 5.307479 15 H 9.074554 8.661645 7.386928 6.337995 5.063629 16 H 11.483431 10.982482 9.674370 8.714001 7.393551 17 N 12.900059 12.155466 10.804250 10.087060 8.713081 18 O 13.524206 12.875539 11.534464 10.715747 9.352530 19 O 13.569933 12.730846 11.380464 10.774831 9.405524 20 H 11.575176 10.628189 9.292029 8.844240 7.514062 21 H 9.207044 8.223056 6.894104 6.533309 5.255730 22 H 6.866016 6.374733 5.076999 4.065536 2.741466 23 H 7.150371 6.120214 4.804551 4.581538 3.435199 24 C 4.806003 3.619605 2.409921 2.775914 2.393517 25 C 3.656800 2.343322 1.398798 2.413140 2.773394 26 H 3.963869 2.538689 2.144406 3.390046 3.856613 27 H 5.753764 4.474494 3.387154 3.860119 3.379689 28 H 4.856369 4.562348 3.380517 2.125986 1.082658 29 H 2.545257 2.733661 2.162482 1.080767 2.136984 30 H 1.087185 2.016128 3.265271 3.898281 5.281386 31 H 1.092453 2.087083 2.706100 2.814015 4.137884 32 H 1.092799 2.088083 2.735802 2.837732 4.170674 33 O 7.132733 6.293361 5.043834 4.646463 3.583179 34 H 7.742545 7.007301 5.730961 5.141353 3.961092 35 H 7.152954 6.369619 5.163802 4.685517 3.671103 36 O 7.505843 6.714307 5.613412 5.259265 4.409127 37 H 7.714845 7.077912 6.022735 5.515726 4.703480 6 7 8 9 10 6 C 0.000000 7 C 1.464962 0.000000 8 C 2.508670 1.375466 0.000000 9 C 3.844513 2.495485 1.428377 0.000000 10 C 4.480987 3.022426 2.513719 1.422162 0.000000 11 C 5.851047 4.394408 3.765228 2.441084 1.373849 12 C 6.612221 5.195964 4.247517 2.819890 2.404583 13 C 6.230714 4.935224 3.733998 2.445624 2.792843 14 C 4.962269 3.759854 2.462217 1.421684 2.421549 15 H 5.006016 4.037639 2.662349 2.162489 3.405825 16 H 7.100059 5.876451 4.601334 3.427014 3.873230 17 N 8.023963 6.598070 5.671637 4.244116 3.705027 18 O 8.806332 7.427458 6.357619 4.966686 4.704378 19 O 8.576463 7.122419 6.378902 4.968771 4.107448 20 H 6.507553 5.064535 4.647930 3.422575 2.137647 21 H 4.138578 2.739609 2.761217 2.171013 1.081688 22 H 2.740608 2.123236 1.084759 2.131467 3.444673 23 H 2.144443 1.079586 2.116066 2.745279 2.736405 24 C 1.404690 2.473986 3.725805 4.923897 5.282309 25 C 2.434948 3.758115 4.910986 6.195307 6.646002 26 H 3.418564 4.624575 5.844547 7.059131 7.370161 27 H 2.153040 2.667389 3.993119 4.965683 5.030102 28 H 2.156100 2.768477 2.794768 4.152324 5.274508 29 H 3.404850 4.659502 5.072272 6.481139 7.508158 30 H 6.043228 7.503443 8.279306 9.700484 10.510164 31 H 5.103004 6.501598 7.176263 8.601441 9.483569 32 H 5.147245 6.541122 7.094892 8.499675 9.456046 33 O 2.791467 2.237098 2.991725 3.667881 3.774190 34 H 3.334512 2.509081 2.799328 3.228818 3.397327 35 H 3.096232 2.624657 2.372160 2.916270 3.637324 36 O 3.869924 3.532222 3.333812 3.719971 4.307770 37 H 4.420352 4.123579 3.667993 3.999150 4.778224 11 12 13 14 15 11 C 0.000000 12 C 1.403639 0.000000 13 C 2.431811 1.402945 0.000000 14 C 2.784266 2.399123 1.373735 0.000000 15 H 3.867992 3.380093 2.124995 1.083729 0.000000 16 H 3.407404 2.152163 1.080510 2.139824 2.457780 17 N 2.449914 1.424227 2.446278 3.699295 4.568906 18 O 3.572057 2.300521 2.726921 4.099424 4.752171 19 O 2.734829 2.301056 3.568928 4.699157 5.653807 20 H 1.080568 2.151024 3.406173 3.864668 4.948385 21 H 2.118300 3.378956 3.874366 3.409646 4.311515 22 H 4.571948 4.790796 3.979587 2.607446 2.343747 23 H 4.065026 5.097362 5.125822 4.144022 4.648212 24 C 6.630154 7.556925 7.343767 6.148911 6.292093 25 C 7.998037 8.884267 8.587858 7.340789 7.357669 26 H 8.691821 9.660684 9.461084 8.258360 8.337356 27 H 6.313019 7.378817 7.365347 6.293739 6.610030 28 H 6.534814 6.902471 6.120152 4.751171 4.349146 29 H 8.821732 9.267797 8.493394 7.119674 6.655848 30 H 11.871458 12.510908 11.878413 10.516927 10.147220 31 H 10.837325 11.415347 10.731566 9.361970 8.956000 32 H 10.781901 11.278233 10.528153 9.165640 8.696594 33 O 4.974209 5.904661 5.858056 4.874333 5.248526 34 H 4.489328 5.287139 5.196705 4.283230 4.670599 35 H 4.670715 5.102405 4.643400 3.598528 3.700043 36 O 5.192222 5.568358 5.153033 4.257225 4.345196 37 H 5.563662 5.707989 5.098594 4.226587 4.119117 16 17 18 19 20 16 H 0.000000 17 N 2.660983 0.000000 18 O 2.417418 1.244767 0.000000 19 O 3.897346 1.243400 2.175852 0.000000 20 H 4.292543 2.663700 3.901284 2.426326 0.000000 21 H 4.954668 4.566313 5.652186 4.750588 2.445429 22 H 4.656834 6.188086 6.699951 7.034495 5.535966 23 H 6.148061 6.430135 7.389032 6.779373 4.540111 24 C 8.266986 8.930311 9.806847 9.348896 7.126404 25 C 9.464945 10.269120 11.109990 10.717374 8.507227 26 H 10.369167 11.015589 11.909180 11.381979 9.106816 27 H 8.351967 8.691306 9.658944 8.976211 6.662696 28 H 6.750227 8.309230 8.837484 9.103032 7.406466 29 H 9.094008 10.681792 11.217672 11.447701 9.632395 30 H 12.549991 13.931726 14.574230 14.577106 12.541486 31 H 11.377536 12.837561 13.442520 13.523255 11.555542 32 H 11.120476 12.688328 13.237434 13.427587 11.544870 33 O 6.807757 7.192481 8.092772 7.542011 5.426338 34 H 6.102262 6.546717 7.387026 6.954125 5.013368 35 H 5.393068 6.397407 7.038305 7.069182 5.438924 36 O 5.826823 6.761201 7.361931 7.404495 5.892915 37 H 5.616013 6.855163 7.301868 7.617780 6.352425 21 22 23 24 25 21 H 0.000000 22 H 3.821737 0.000000 23 H 2.112945 3.067313 0.000000 24 C 4.706421 4.097048 2.598979 0.000000 25 C 6.089428 5.080633 3.980978 1.383017 0.000000 26 H 6.713699 6.097413 4.656642 2.151127 1.083264 27 H 4.289886 4.599933 2.330080 1.084252 2.131907 28 H 5.329403 2.162270 3.819128 3.385111 3.855703 29 H 7.392689 4.519653 5.530864 3.856486 3.401350 30 H 10.152846 7.935409 8.069038 5.621022 4.357790 31 H 9.196832 6.755815 7.197172 5.009400 4.000963 32 H 9.251767 6.608325 7.249658 5.059952 4.044942 33 O 3.264048 3.605634 2.333927 3.412778 4.512060 34 H 3.116642 3.362061 2.727190 4.190684 5.318030 35 H 3.788517 2.633311 2.926365 3.791381 4.772716 36 O 4.454528 3.545073 3.699666 4.349655 5.200565 37 H 5.099605 3.628644 4.454313 5.047885 5.806389 26 27 28 29 30 26 H 0.000000 27 H 2.466896 0.000000 28 H 4.938825 4.289463 0.000000 29 H 4.293323 4.940714 2.426239 0.000000 30 H 4.426134 6.489174 5.940673 3.625918 0.000000 31 H 4.434618 5.994500 4.635815 2.341856 1.780636 32 H 4.477495 6.050482 4.667297 2.344182 1.779918 33 O 5.247946 3.461315 3.764409 5.429447 8.060512 34 H 6.119775 4.281738 3.880529 5.819022 8.714818 35 H 5.535790 3.960553 3.774587 5.382984 8.094740 36 O 5.852348 4.447755 4.572251 5.929276 8.387295 37 H 6.516584 5.276605 4.693365 6.035499 8.610318 31 32 33 34 35 31 H 0.000000 32 H 1.786825 0.000000 33 O 6.837056 7.430520 0.000000 34 H 7.393244 7.958498 0.965669 0.000000 35 H 7.435998 6.817917 4.844287 4.952274 0.000000 36 O 7.906617 7.101521 5.750617 5.894715 0.973179 37 H 8.105302 7.188414 6.341049 6.392110 1.533791 36 37 36 O 0.000000 37 H 0.964403 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988079 -0.850375 -0.725575 2 8 0 -6.288079 -0.105748 0.271816 3 6 0 -4.938458 0.033655 0.149454 4 6 0 -4.170280 -0.547361 -0.862917 5 6 0 -2.794691 -0.347103 -0.888005 6 6 0 -2.144840 0.429556 0.076597 7 6 0 -0.696281 0.646634 0.102406 8 6 0 0.218679 -0.193772 -0.487910 9 6 0 1.637512 -0.117177 -0.341945 10 6 0 2.299742 0.880589 0.425165 11 6 0 3.667751 0.903717 0.549565 12 6 0 4.446251 -0.069645 -0.095963 13 6 0 3.829664 -1.064183 -0.869893 14 6 0 2.461061 -1.079552 -0.987535 15 1 0 1.990043 -1.849804 -1.586969 16 1 0 4.437494 -1.807114 -1.365974 17 7 0 5.864817 -0.046983 0.028846 18 8 0 6.534995 -0.913435 -0.562397 19 8 0 6.399014 0.865052 0.683726 20 1 0 4.155079 1.670140 1.135001 21 1 0 1.719477 1.649671 0.916953 22 1 0 -0.137270 -0.959242 -1.169129 23 1 0 -0.363314 1.294417 0.899285 24 6 0 -2.940426 1.009659 1.078435 25 6 0 -4.309264 0.817120 1.122559 26 1 0 -4.910268 1.266728 1.903653 27 1 0 -2.470242 1.623885 1.838209 28 1 0 -2.229204 -0.800090 -1.692476 29 1 0 -4.628995 -1.152227 -1.632187 30 1 0 -8.038351 -0.799480 -0.449334 31 1 0 -6.848508 -0.409856 -1.715482 32 1 0 -6.664888 -1.894216 -0.737882 33 8 0 -0.746461 2.590689 -1.003370 34 1 0 -0.001203 2.375046 -1.578352 35 1 0 -0.194185 -1.585907 1.387896 36 8 0 -0.187303 -2.179787 2.158829 37 1 0 -0.036756 -3.057817 1.789408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8978761 0.0962276 0.0940749 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.9600666070 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.05D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.72D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003289 -0.000260 -0.000581 Ang= -0.38 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= 27072048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1705 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2911 111. Error on total polarization charges = 0.02483 SCF Done: E(RB3LYP) = -1012.42203249 A.U. after 15 cycles NFock= 15 Conv=0.71D-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 -0.000086538 -0.000313404 0.000217278 2 8 -0.000037816 0.000571256 -0.000207447 3 6 0.000398955 -0.000096231 0.000265131 4 6 -0.000044010 -0.000007838 -0.000072145 5 6 -0.000202128 0.000029807 -0.000102005 6 6 -0.000386140 -0.000064486 0.000604764 7 6 -0.002411848 0.002737523 0.001247245 8 6 0.001160511 -0.003602474 -0.000650313 9 6 0.001123562 0.000194909 0.000419679 10 6 -0.000548098 -0.000103758 -0.000367008 11 6 0.000550497 -0.000122662 0.000069942 12 6 -0.000671210 -0.000994500 0.001543639 13 6 0.000152830 -0.000068934 0.000310018 14 6 -0.000413730 0.000297679 0.000086828 15 1 -0.000015977 -0.000032653 -0.000078340 16 1 -0.000059177 0.000054654 0.000004567 17 7 -0.000331979 0.002018769 -0.007074589 18 8 0.000213211 -0.000828464 0.002370406 19 8 0.000500980 -0.000073858 0.002849069 20 1 0.000028341 0.000004465 0.000058062 21 1 0.000311603 -0.000036090 0.000085505 22 1 -0.000205725 -0.000019075 -0.000452313 23 1 0.000061562 -0.000001158 -0.000217900 24 6 0.000105594 0.000069570 -0.000052797 25 6 -0.000230865 -0.000248756 -0.000047702 26 1 0.000006478 0.000005098 0.000005496 27 1 0.000121148 -0.000031447 -0.000046556 28 1 0.000261208 -0.000134144 -0.000013568 29 1 -0.000048737 0.000006711 -0.000021095 30 1 -0.000053329 -0.000073025 -0.000037873 31 1 -0.000087749 -0.000004846 -0.000080325 32 1 0.000043020 0.000026139 -0.000088367 33 8 0.000496967 0.000688978 -0.001178880 34 1 -0.000169315 0.000304842 0.000619197 35 1 0.001041374 -0.000733766 0.001379787 36 8 -0.000605770 0.000679405 -0.001188595 37 1 0.000032300 -0.000098236 -0.000158795 ------------------------------------------------------------------- Cartesian Forces: Max 0.007074589 RMS 0.001020044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004089182 RMS 0.000562954 Search for a saddle point. Step number 59 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06544 -0.00055 0.00035 0.00343 0.00346 Eigenvalues --- 0.00485 0.00522 0.00659 0.01006 0.01136 Eigenvalues --- 0.01423 0.01528 0.01613 0.01676 0.01720 Eigenvalues --- 0.01726 0.01860 0.01989 0.02093 0.02106 Eigenvalues --- 0.02190 0.02218 0.02348 0.02481 0.02599 Eigenvalues --- 0.02669 0.02707 0.02713 0.02757 0.02942 Eigenvalues --- 0.03804 0.04623 0.04881 0.05783 0.06244 Eigenvalues --- 0.07043 0.07697 0.08412 0.08494 0.08714 Eigenvalues --- 0.10401 0.10663 0.10874 0.11135 0.11200 Eigenvalues --- 0.11480 0.11759 0.11823 0.12140 0.12634 Eigenvalues --- 0.13161 0.13924 0.14755 0.15473 0.15607 Eigenvalues --- 0.16344 0.16753 0.17077 0.17301 0.17990 Eigenvalues --- 0.18855 0.19158 0.19315 0.19834 0.21496 Eigenvalues --- 0.23213 0.24013 0.26800 0.27196 0.27813 Eigenvalues --- 0.28682 0.29157 0.29600 0.32077 0.32971 Eigenvalues --- 0.33091 0.33392 0.33483 0.33863 0.33869 Eigenvalues --- 0.34659 0.34758 0.34927 0.34985 0.35145 Eigenvalues --- 0.35531 0.35802 0.36055 0.36648 0.38239 Eigenvalues --- 0.38750 0.39220 0.40958 0.41254 0.41745 Eigenvalues --- 0.42948 0.43165 0.43498 0.43652 0.44838 Eigenvalues --- 0.45935 0.47011 0.48130 0.48760 0.54085 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84979 0.19976 0.18565 -0.14579 -0.12457 R14 D36 D23 D24 D35 1 0.12096 -0.11814 0.11563 -0.10642 -0.10299 RFO step: Lambda0=1.054280827D-05 Lambda=-7.46364554D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03527655 RMS(Int)= 0.02986903 Iteration 2 RMS(Cart)= 0.02623007 RMS(Int)= 0.00501426 Iteration 3 RMS(Cart)= 0.00486964 RMS(Int)= 0.00017263 Iteration 4 RMS(Cart)= 0.00010445 RMS(Int)= 0.00013716 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69858 0.00033 0.00000 -0.00097 -0.00097 2.69761 R2 2.05448 0.00003 0.00000 0.00011 0.00011 2.05459 R3 2.06444 0.00006 0.00000 0.00024 0.00024 2.06467 R4 2.06509 -0.00002 0.00000 -0.00010 -0.00010 2.06499 R5 2.57439 0.00018 0.00000 0.00192 0.00192 2.57631 R6 2.64060 0.00001 0.00000 0.00010 0.00010 2.64070 R7 2.64335 -0.00011 0.00000 -0.00078 -0.00078 2.64257 R8 2.62731 0.00001 0.00000 0.00002 0.00002 2.62733 R9 2.04235 0.00003 0.00000 0.00011 0.00011 2.04246 R10 2.64289 0.00012 0.00000 0.00007 0.00007 2.64296 R11 2.04593 0.00022 0.00000 0.00088 0.00088 2.04681 R12 2.76838 0.00030 0.00000 -0.00061 -0.00061 2.76777 R13 2.65448 -0.00021 0.00000 -0.00091 -0.00091 2.65357 R14 2.59925 0.00409 0.00000 0.01973 0.01973 2.61899 R15 2.04012 -0.00011 0.00000 -0.00051 -0.00051 2.03961 R16 4.22750 0.00110 0.00000 -0.00896 -0.00896 4.21854 R17 2.69924 0.00087 0.00000 0.00604 0.00604 2.70528 R18 2.04990 0.00029 0.00000 0.00156 0.00156 2.05146 R19 4.48273 0.00002 0.00000 -0.06902 -0.06902 4.41372 R20 2.68750 -0.00016 0.00000 -0.00061 -0.00061 2.68689 R21 2.68659 -0.00027 0.00000 -0.00034 -0.00034 2.68626 R22 2.59620 0.00014 0.00000 0.00049 0.00049 2.59668 R23 2.04409 -0.00016 0.00000 -0.00101 -0.00101 2.04308 R24 2.65249 -0.00038 0.00000 -0.00069 -0.00069 2.65181 R25 2.04198 0.00004 0.00000 -0.00005 -0.00005 2.04193 R26 2.65118 -0.00008 0.00000 -0.00024 -0.00024 2.65094 R27 2.69140 0.00031 0.00000 -0.00150 -0.00150 2.68990 R28 2.59598 0.00025 0.00000 0.00057 0.00057 2.59655 R29 2.04187 -0.00008 0.00000 -0.00016 -0.00016 2.04171 R30 2.04795 0.00006 0.00000 0.00019 0.00019 2.04814 R31 2.35227 -0.00001 0.00000 -0.00058 -0.00058 2.35169 R32 2.34969 0.00114 0.00000 0.00438 0.00438 2.35407 R33 2.61352 0.00014 0.00000 0.00061 0.00061 2.61413 R34 2.04894 0.00001 0.00000 0.00036 0.00036 2.04930 R35 2.04707 0.00000 0.00000 -0.00005 -0.00005 2.04702 R36 1.82485 -0.00057 0.00000 -0.00063 -0.00063 1.82422 R37 1.83904 -0.00148 0.00000 -0.00229 -0.00229 1.83675 R38 1.82246 0.00012 0.00000 0.00168 0.00168 1.82413 A1 1.84592 0.00013 0.00000 0.00108 0.00108 1.84700 A2 1.93905 0.00009 0.00000 0.00098 0.00098 1.94003 A3 1.94011 -0.00002 0.00000 -0.00037 -0.00037 1.93973 A4 1.91217 -0.00009 0.00000 -0.00116 -0.00116 1.91101 A5 1.91058 -0.00003 0.00000 0.00032 0.00032 1.91089 A6 1.91472 -0.00007 0.00000 -0.00080 -0.00080 1.91392 A7 2.06718 0.00007 0.00000 -0.00037 -0.00037 2.06681 A8 2.17383 -0.00001 0.00000 -0.00019 -0.00019 2.17365 A9 2.02690 -0.00009 0.00000 -0.00119 -0.00119 2.02571 A10 2.08245 0.00010 0.00000 0.00138 0.00138 2.08383 A11 2.09105 -0.00011 0.00000 -0.00057 -0.00057 2.09048 A12 2.11188 0.00002 0.00000 -0.00027 -0.00027 2.11160 A13 2.08026 0.00009 0.00000 0.00084 0.00084 2.08110 A14 2.12619 -0.00002 0.00000 -0.00115 -0.00115 2.12504 A15 2.06000 0.00017 0.00000 0.00201 0.00201 2.06201 A16 2.09687 -0.00015 0.00000 -0.00085 -0.00085 2.09602 A17 2.15783 -0.00034 0.00000 -0.00234 -0.00234 2.15549 A18 2.04662 0.00012 0.00000 0.00188 0.00188 2.04850 A19 2.07862 0.00022 0.00000 0.00043 0.00043 2.07905 A20 2.16476 -0.00053 0.00000 -0.00291 -0.00294 2.16182 A21 1.98984 0.00021 0.00000 0.00071 0.00071 1.99054 A22 1.66883 0.00081 0.00000 0.00633 0.00633 1.67516 A23 2.06945 0.00028 0.00000 -0.00064 -0.00065 2.06880 A24 1.91107 -0.00032 0.00000 0.00650 0.00650 1.91757 A25 1.42057 -0.00028 0.00000 -0.00587 -0.00586 1.41471 A26 2.19461 -0.00032 0.00000 -0.00148 -0.00159 2.19302 A27 2.07419 0.00005 0.00000 -0.00075 -0.00082 2.07336 A28 1.47407 0.00070 0.00000 0.02211 0.02212 1.49619 A29 2.01303 0.00026 0.00000 0.00106 0.00100 2.01403 A30 1.69466 -0.00043 0.00000 0.00336 0.00338 1.69804 A31 1.59615 -0.00003 0.00000 -0.00636 -0.00635 1.58980 A32 2.15950 0.00013 0.00000 0.00273 0.00273 2.16222 A33 2.08599 -0.00012 0.00000 -0.00232 -0.00232 2.08367 A34 2.03770 -0.00002 0.00000 -0.00041 -0.00041 2.03729 A35 2.12272 0.00001 0.00000 -0.00015 -0.00015 2.12257 A36 2.08779 0.00027 0.00000 0.00362 0.00362 2.09141 A37 2.07262 -0.00028 0.00000 -0.00346 -0.00346 2.06916 A38 2.09319 0.00002 0.00000 0.00042 0.00042 2.09361 A39 2.10607 0.00000 0.00000 -0.00016 -0.00016 2.10591 A40 2.08390 -0.00002 0.00000 -0.00025 -0.00025 2.08365 A41 2.09616 0.00004 0.00000 0.00007 0.00007 2.09623 A42 2.09565 -0.00076 0.00000 -0.00303 -0.00303 2.09263 A43 2.09136 0.00072 0.00000 0.00295 0.00295 2.09431 A44 2.08636 -0.00008 0.00000 -0.00075 -0.00075 2.08561 A45 2.08685 0.00006 0.00000 0.00068 0.00068 2.08754 A46 2.10997 0.00002 0.00000 0.00006 0.00006 2.11003 A47 2.13017 0.00002 0.00000 0.00083 0.00083 2.13099 A48 2.07205 0.00000 0.00000 -0.00022 -0.00022 2.07183 A49 2.08096 -0.00002 0.00000 -0.00061 -0.00061 2.08036 A50 2.07551 0.00057 0.00000 0.00252 0.00145 2.07696 A51 2.07801 -0.00005 0.00000 0.00316 0.00209 2.08010 A52 2.12872 -0.00031 0.00000 -0.00220 -0.00327 2.12545 A53 2.12449 -0.00012 0.00000 -0.00099 -0.00099 2.12350 A54 2.08072 -0.00008 0.00000 0.00100 0.00100 2.08172 A55 2.07797 0.00020 0.00000 -0.00001 -0.00001 2.07796 A56 2.09553 0.00003 0.00000 -0.00057 -0.00057 2.09496 A57 2.07662 -0.00001 0.00000 0.00025 0.00025 2.07687 A58 2.11104 -0.00002 0.00000 0.00032 0.00032 2.11136 A59 1.65384 -0.00025 0.00000 0.00120 0.00120 1.65503 A60 1.82683 -0.00024 0.00000 -0.00319 -0.00319 1.82364 A61 3.32095 -0.00094 0.00000 0.00013 0.00013 3.32108 A62 3.10494 -0.00019 0.00000 0.01636 0.01636 3.12130 D1 -3.10586 -0.00011 0.00000 -0.02555 -0.02555 -3.13142 D2 -1.03237 -0.00009 0.00000 -0.02578 -0.02578 -1.05815 D3 1.10518 -0.00014 0.00000 -0.02638 -0.02638 1.07880 D4 -0.04576 0.00029 0.00000 0.04266 0.04265 -0.00311 D5 3.09785 0.00030 0.00000 0.03988 0.03988 3.13773 D6 -3.13378 0.00001 0.00000 -0.00181 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2.72779 0.00007 0.00000 -0.01011 -0.01011 2.71768 D26 -0.04439 0.00011 0.00000 -0.00152 -0.00152 -0.04591 D27 -1.49408 0.00006 0.00000 0.00211 0.00211 -1.49197 D28 0.00871 0.00001 0.00000 0.00297 0.00297 0.01168 D29 -3.13395 -0.00000 0.00000 0.00053 0.00053 -3.13342 D30 -3.11754 0.00006 0.00000 0.00500 0.00500 -3.11254 D31 0.02299 0.00004 0.00000 0.00255 0.00256 0.02554 D32 -2.99101 0.00005 0.00000 -0.01289 -0.01289 -3.00390 D33 0.20942 0.00039 0.00000 0.01212 0.01211 0.22152 D34 -1.33702 0.00003 0.00000 0.00709 0.00709 -1.32993 D35 -0.23442 -0.00002 0.00000 -0.02162 -0.02160 -0.25602 D36 2.96601 0.00031 0.00000 0.00340 0.00339 2.96941 D37 1.41957 -0.00004 0.00000 -0.00163 -0.00163 1.41795 D38 1.34840 -0.00043 0.00000 -0.02529 -0.02528 1.32312 D39 -1.73436 -0.00010 0.00000 -0.00028 -0.00029 -1.73464 D40 3.00239 -0.00045 0.00000 -0.00530 -0.00531 2.99709 D41 -2.37074 -0.00010 0.00000 -0.04728 -0.04731 -2.41805 D42 -0.11661 -0.00040 0.00000 -0.04450 -0.04447 -0.16109 D43 1.93164 -0.00020 0.00000 -0.04698 -0.04698 1.88465 D44 -0.02745 0.00023 0.00000 0.00385 0.00385 -0.02361 D45 3.11333 0.00032 0.00000 0.00668 0.00669 3.12002 D46 3.05712 -0.00010 0.00000 -0.02045 -0.02045 3.03667 D47 -0.08528 -0.00001 0.00000 -0.01761 -0.01761 -0.10289 D48 -1.56794 -0.00030 0.00000 -0.02575 -0.02575 -1.59369 D49 1.57285 -0.00020 0.00000 -0.02291 -0.02291 1.54994 D50 2.60506 0.00013 0.00000 0.42963 0.42960 3.03466 D51 -1.48558 -0.00016 0.00000 0.42898 0.42903 -1.05654 D52 0.53208 0.00007 0.00000 0.43007 0.43006 0.96213 D53 3.12742 0.00010 0.00000 0.00449 0.00449 3.13191 D54 -0.02585 0.00012 0.00000 0.00580 0.00581 -0.02004 D55 -0.01339 0.00001 0.00000 0.00172 0.00172 -0.01166 D56 3.11653 0.00002 0.00000 0.00304 0.00304 3.11957 D57 -3.12820 -0.00010 0.00000 -0.00429 -0.00429 -3.13249 D58 0.00911 -0.00005 0.00000 -0.00285 -0.00284 0.00627 D59 0.01264 -0.00001 0.00000 -0.00165 -0.00165 0.01099 D60 -3.13323 0.00004 0.00000 -0.00020 -0.00020 -3.13343 D61 0.00631 0.00005 0.00000 -0.00206 -0.00206 0.00425 D62 3.13974 0.00001 0.00000 -0.00086 -0.00086 3.13888 D63 -3.12371 0.00003 0.00000 -0.00341 -0.00341 -3.12711 D64 0.00972 -0.00001 0.00000 -0.00221 -0.00220 0.00751 D65 0.00219 -0.00010 0.00000 0.00226 0.00226 0.00444 D66 3.13948 -0.00004 0.00000 -0.00060 -0.00059 3.13889 D67 -3.13134 -0.00006 0.00000 0.00107 0.00107 -3.13027 D68 0.00595 -0.00001 0.00000 -0.00179 -0.00178 0.00417 D69 -0.00296 0.00009 0.00000 -0.00217 -0.00217 -0.00513 D70 3.13775 0.00002 0.00000 -0.00177 -0.00177 3.13598 D71 -3.14026 0.00004 0.00000 0.00069 0.00069 -3.13957 D72 0.00045 -0.00003 0.00000 0.00109 0.00109 0.00155 D73 -3.13056 -0.00260 0.00000 -0.02759 -0.02757 3.12505 D74 -0.03462 0.00270 0.00000 0.05674 0.05673 0.02211 D75 0.00674 -0.00254 0.00000 -0.03044 -0.03042 -0.02368 D76 3.10268 0.00275 0.00000 0.05389 0.05387 -3.12663 D77 -0.00477 -0.00004 0.00000 0.00191 0.00191 -0.00286 D78 3.14113 -0.00009 0.00000 0.00046 0.00046 3.14159 D79 3.13772 0.00003 0.00000 0.00150 0.00150 3.13922 D80 0.00043 -0.00002 0.00000 0.00005 0.00005 0.00048 D81 -0.00617 0.00002 0.00000 -0.00025 -0.00024 -0.00641 D82 3.13652 -0.00001 0.00000 -0.00098 -0.00098 3.13554 D83 3.13649 0.00003 0.00000 0.00219 0.00219 3.13868 D84 -0.00401 0.00001 0.00000 0.00145 0.00145 -0.00256 Item Value Threshold Converged? Maximum Force 0.004089 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.693579 0.001800 NO RMS Displacement 0.059225 0.001200 NO Predicted change in Energy=-5.780218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.060013 -0.927761 -0.265094 2 8 0 -6.339884 0.040703 0.497325 3 6 0 -4.992012 0.137024 0.316720 4 6 0 -4.252568 -0.653332 -0.567183 5 6 0 -2.877315 -0.475416 -0.667327 6 6 0 -2.201390 0.481745 0.096237 7 6 0 -0.751159 0.680057 0.044580 8 6 0 0.147047 -0.292045 -0.366499 9 6 0 1.573171 -0.199142 -0.283167 10 6 0 2.265656 0.937231 0.217580 11 6 0 3.637572 0.971887 0.286966 12 6 0 4.389192 -0.130632 -0.147435 13 6 0 3.742426 -1.266181 -0.657451 14 6 0 2.370137 -1.291394 -0.721929 15 1 0 1.875498 -2.171204 -1.116838 16 1 0 4.329223 -2.108440 -0.994484 17 7 0 5.810413 -0.092151 -0.078096 18 8 0 6.459813 -1.086010 -0.451207 19 8 0 6.368450 0.917335 0.392385 20 1 0 4.148144 1.844657 0.667966 21 1 0 1.709550 1.804388 0.545718 22 1 0 -0.233469 -1.178817 -0.863828 23 1 0 -0.393513 1.477989 0.677288 24 6 0 -2.968361 1.270726 0.968631 25 6 0 -4.336786 1.104682 1.084704 26 1 0 -4.916736 1.715916 1.765477 27 1 0 -2.476766 2.027706 1.569745 28 1 0 -2.332170 -1.092755 -1.370797 29 1 0 -4.733976 -1.402404 -1.179815 30 1 0 -8.101420 -0.821736 0.028720 31 1 0 -6.962383 -0.738011 -1.336632 32 1 0 -6.718668 -1.940799 -0.038530 33 8 0 -0.797088 2.346924 -1.439623 34 1 0 -0.038689 2.027336 -1.944172 35 1 0 -0.209880 -1.259787 1.729040 36 8 0 -0.183578 -1.672293 2.608737 37 1 0 0.331261 -2.478916 2.481910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427512 0.000000 3 C 2.397687 1.363324 0.000000 4 C 2.836955 2.443716 1.397399 0.000000 5 C 4.226271 3.689468 2.411509 1.390325 0.000000 6 C 5.071832 4.181210 2.820464 2.436362 1.398593 7 C 6.517869 5.643368 4.284132 3.796321 2.522394 8 C 7.235754 6.552647 5.202002 4.418984 3.044814 9 C 8.663896 7.955070 6.601099 5.850316 4.475571 10 C 9.522567 8.656635 7.302322 6.755220 5.406365 11 C 10.878959 10.023022 8.669925 8.100939 6.741596 12 C 11.477523 10.749796 9.396492 8.667723 7.293235 13 C 10.814859 10.232029 8.899911 8.018957 6.666812 14 C 9.448209 8.895253 7.571025 6.655171 5.310796 15 H 9.061731 8.659708 7.385506 6.337133 5.066260 16 H 11.473479 10.985178 9.677127 8.714762 7.396485 17 N 12.898879 12.164640 10.812067 10.090477 8.716118 18 O 13.522033 12.884154 11.542523 10.721743 9.359567 19 O 13.570566 12.738965 11.387480 10.779323 9.409937 20 H 11.583595 10.643406 9.304936 8.850848 7.518166 21 H 9.221025 8.240529 6.909666 6.544142 5.263869 22 H 6.857347 6.374030 5.076304 4.064147 2.742865 23 H 7.149681 6.120254 4.803582 4.580780 3.434102 24 C 4.805938 3.619703 2.409447 2.776673 2.394506 25 C 3.656330 2.342961 1.398386 2.413801 2.774234 26 H 3.963065 2.537695 2.144170 3.390540 3.857423 27 H 5.753918 4.474588 3.386918 3.861075 3.380910 28 H 4.858220 4.564688 3.381543 2.127632 1.083125 29 H 2.544101 2.733916 2.162415 1.080823 2.137554 30 H 1.087243 2.016532 3.266586 3.898348 5.281637 31 H 1.092579 2.087414 2.716914 2.818211 4.147855 32 H 1.092747 2.087335 2.724865 2.831729 4.159173 33 O 7.164308 6.308170 5.056262 4.658651 3.590179 34 H 7.800698 7.043627 5.763708 5.180624 3.993983 35 H 7.142208 6.386340 5.178273 4.688684 3.670562 36 O 7.489900 6.729971 5.625656 5.261315 4.406964 37 H 8.036357 7.402109 6.314145 5.800105 4.922059 6 7 8 9 10 6 C 0.000000 7 C 1.464639 0.000000 8 C 2.515559 1.385909 0.000000 9 C 3.854202 2.506575 1.431574 0.000000 10 C 4.491848 3.032695 2.518089 1.421839 0.000000 11 C 5.862601 4.405096 3.769390 2.440924 1.374106 12 C 6.623454 5.207426 4.250862 2.820122 2.404781 13 C 6.241173 4.947019 3.736354 2.446288 2.793126 14 C 4.971145 3.770496 2.463160 1.421507 2.420819 15 H 5.013054 4.046963 2.661163 2.162276 3.405182 16 H 7.109686 5.887754 4.602635 3.427421 3.873438 17 N 8.034223 6.607994 5.674227 4.243550 3.703020 18 O 8.818957 7.440626 6.363063 4.969310 4.704438 19 O 8.586012 7.132047 6.383130 4.969667 4.106564 20 H 6.519278 5.074255 4.652353 3.422316 2.137762 21 H 4.152935 2.751427 2.769221 2.172506 1.081152 22 H 2.748073 2.132749 1.085584 2.135622 3.448584 23 H 2.144421 1.079317 2.124786 2.757369 2.752259 24 C 1.404210 2.473610 3.732371 4.934879 5.298135 25 C 2.434139 3.757511 4.915444 6.204725 6.661245 26 H 3.417988 4.624557 5.849712 7.069886 7.388443 27 H 2.153382 2.668334 4.001835 4.979370 5.050550 28 H 2.156001 2.765095 2.792180 4.151286 5.271033 29 H 3.404749 4.658177 5.071367 6.483203 7.511421 30 H 6.042679 7.502131 8.274901 9.699619 10.516934 31 H 5.119372 6.519047 7.189161 8.617184 9.506772 32 H 5.127639 6.518202 7.068521 8.476309 9.437517 33 O 2.794606 2.232355 3.001190 3.665784 3.756854 34 H 3.351030 2.505576 2.811242 3.211579 3.342380 35 H 3.108873 2.625525 2.335638 2.890193 3.638637 36 O 3.876094 3.525706 3.296426 3.690454 4.304184 37 H 4.568508 4.134165 3.595799 3.792804 4.532013 11 12 13 14 15 11 C 0.000000 12 C 1.403276 0.000000 13 C 2.431432 1.402816 0.000000 14 C 2.783289 2.398748 1.374035 0.000000 15 H 3.867117 3.379694 2.124977 1.083830 0.000000 16 H 3.407185 2.152397 1.080427 2.140063 2.457575 17 N 2.446771 1.423432 2.447564 3.699757 4.570012 18 O 3.569998 2.300543 2.731152 4.103770 4.757800 19 O 2.733456 2.303715 3.572939 4.701775 5.657159 20 H 1.080543 2.150523 3.405678 3.863668 4.947483 21 H 2.115958 3.377164 3.874092 3.409864 4.312420 22 H 4.575457 4.793840 3.982207 2.609899 2.344481 23 H 4.081438 5.112933 5.139843 4.155123 4.656598 24 C 6.647731 7.572515 7.356270 6.158085 6.297542 25 C 8.015260 8.898699 8.598242 7.347647 7.360074 26 H 8.712965 9.678288 9.473361 8.266174 8.339778 27 H 6.336040 7.399223 7.381629 6.305606 6.617460 28 H 6.530600 6.899202 6.118795 4.751018 4.351094 29 H 8.824484 9.269056 8.493575 7.119719 6.654334 30 H 11.878035 12.510957 11.872028 10.508928 10.132732 31 H 10.859045 11.429844 10.739329 9.369099 8.956031 32 H 10.762963 11.254915 10.501079 9.137567 8.664613 33 O 4.953589 5.891140 5.854358 4.876859 5.259314 34 H 4.427961 5.243206 5.176846 4.279052 4.687892 35 H 4.675771 5.093880 4.616937 3.558756 3.643969 36 O 5.194564 5.557286 5.123126 4.214248 4.285863 37 H 5.259041 5.375379 4.791906 3.978921 3.928148 16 17 18 19 20 16 H 0.000000 17 N 2.664416 0.000000 18 O 2.424857 1.244463 0.000000 19 O 3.903481 1.245720 2.175634 0.000000 20 H 4.292261 2.659130 3.896815 2.421906 0.000000 21 H 4.954304 4.561039 5.649182 4.745073 2.441988 22 H 4.658265 6.190859 6.706631 7.039692 5.539523 23 H 6.161293 6.443961 7.403760 6.791144 4.556443 24 C 8.278123 8.945387 9.821436 9.361249 7.145939 25 C 9.473483 10.283490 11.123160 10.729234 8.527324 26 H 10.379347 11.033567 11.924360 11.396426 9.131985 27 H 8.366867 8.711287 9.676876 8.992049 6.688509 28 H 6.748880 8.305055 8.839947 9.102200 7.401311 29 H 9.092547 10.682448 11.221938 11.450627 9.635857 30 H 12.538877 13.931361 14.571537 14.578537 12.552693 31 H 11.379609 12.850890 13.455870 13.544031 11.581554 32 H 11.090439 12.664791 13.212620 13.402509 11.528938 33 O 6.806430 7.173696 8.088548 7.532922 5.399029 34 H 6.089763 6.495110 7.358831 6.909633 4.938239 35 H 5.361087 6.393204 7.019152 7.056978 5.454890 36 O 5.791269 6.756023 7.337686 7.385625 5.907566 37 H 5.310957 6.501645 6.935598 7.235211 6.045847 21 22 23 24 25 21 H 0.000000 22 H 3.829054 0.000000 23 H 2.132304 3.075592 0.000000 24 C 4.727209 4.103389 2.599555 0.000000 25 C 6.110505 5.084127 3.981802 1.383340 0.000000 26 H 6.738198 6.101288 4.658360 2.151586 1.083237 27 H 4.315524 4.608302 2.332084 1.084445 2.132348 28 H 5.329349 2.160780 3.815988 3.385809 3.857032 29 H 7.401352 4.517123 5.530381 3.857310 3.401659 30 H 10.169511 7.926462 8.069772 5.622288 4.358745 31 H 9.230897 6.759891 7.219182 5.030057 4.018973 32 H 9.241354 6.581758 7.225517 5.039153 4.026161 33 O 3.243325 3.616636 2.323624 3.416477 4.521598 34 H 3.050508 3.388879 2.701802 4.199984 5.338447 35 H 3.804423 2.594239 2.938592 3.819808 4.799711 36 O 4.464000 3.507807 3.701195 4.371078 5.223351 37 H 4.898491 3.633612 4.408974 5.218940 6.048554 26 27 28 29 30 26 H 0.000000 27 H 2.467585 0.000000 28 H 4.940124 4.290101 0.000000 29 H 4.293258 4.941733 2.429203 0.000000 30 H 4.426987 6.490825 5.942756 3.624557 0.000000 31 H 4.453034 6.018054 4.643908 2.330624 1.780056 32 H 4.457910 6.027380 4.662133 2.351894 1.780120 33 O 5.257598 3.461143 3.767307 5.442797 8.096277 34 H 6.136271 4.276896 3.914560 5.864561 8.775942 35 H 5.568719 3.996468 3.760452 5.380448 8.084515 36 O 5.881652 4.475288 4.559496 5.927233 8.370912 37 H 6.756579 5.387643 4.884532 6.342218 8.937253 31 32 33 34 35 31 H 0.000000 32 H 1.786383 0.000000 33 O 6.894802 7.443973 0.000000 34 H 7.480227 7.999981 0.965337 0.000000 35 H 7.434170 6.778819 4.836693 4.932238 0.000000 36 O 7.898798 7.056027 5.737570 5.868324 0.971967 37 H 8.414823 7.506242 6.319835 6.327193 1.531640 36 37 36 O 0.000000 37 H 0.965290 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.986295 -0.899660 -0.697091 2 8 0 -6.297483 -0.099100 0.263343 3 6 0 -4.946682 0.040331 0.142729 4 6 0 -4.175521 -0.551800 -0.860972 5 6 0 -2.800378 -0.348393 -0.885690 6 6 0 -2.155648 0.440575 0.072389 7 6 0 -0.707038 0.654730 0.101298 8 6 0 0.212909 -0.209248 -0.471401 9 6 0 1.635228 -0.125592 -0.332069 10 6 0 2.301090 0.891767 0.404977 11 6 0 3.670273 0.920802 0.517496 12 6 0 4.445843 -0.067222 -0.108190 13 6 0 3.825910 -1.081614 -0.852895 14 6 0 2.456115 -1.102386 -0.958726 15 1 0 1.982256 -1.888332 -1.535297 16 1 0 4.431131 -1.835286 -1.335605 17 7 0 5.864269 -0.034107 0.006401 18 8 0 6.534798 -0.928646 -0.540296 19 8 0 6.398022 0.864134 0.684701 20 1 0 4.160498 1.702745 1.079472 21 1 0 1.726478 1.671815 0.884806 22 1 0 -0.144173 -0.980722 -1.146541 23 1 0 -0.375218 1.311866 0.890596 24 6 0 -2.954014 1.033487 1.063788 25 6 0 -4.322880 0.838560 1.106672 26 1 0 -4.927285 1.297005 1.879928 27 1 0 -2.487003 1.657721 1.817614 28 1 0 -2.230112 -0.808494 -1.683352 29 1 0 -4.632149 -1.165910 -1.624215 30 1 0 -8.036060 -0.861559 -0.416665 31 1 0 -6.863587 -0.498202 -1.705804 32 1 0 -6.638792 -1.935293 -0.668789 33 8 0 -0.734906 2.585084 -1.019580 34 1 0 0.039895 2.378177 -1.556933 35 1 0 -0.185879 -1.579966 1.377195 36 8 0 -0.177145 -2.160356 2.156804 37 1 0 0.350350 -2.921752 1.885122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8994888 0.0961950 0.0939243 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.7501402406 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.91D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999976 0.006866 -0.000227 -0.000415 Ang= 0.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27306867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 116. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1980 863. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 999. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2870 625. Error on total polarization charges = 0.02490 SCF Done: E(RB3LYP) = -1012.42215816 A.U. after 14 cycles NFock= 14 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 -0.000248858 -0.000367755 -0.000228717 2 8 0.000764317 0.000441725 -0.000018581 3 6 -0.000584325 -0.000161161 0.000256333 4 6 0.000021277 -0.000021458 -0.000186622 5 6 -0.000416362 -0.000085966 -0.000096620 6 6 0.000447715 -0.000395671 0.000293890 7 6 0.002787868 -0.002222487 -0.001096671 8 6 -0.001550430 0.002582844 0.000557234 9 6 -0.001844890 -0.000133321 0.000155956 10 6 -0.000074510 0.000004280 0.000150086 11 6 -0.000041270 -0.000009720 -0.000127232 12 6 -0.000141521 0.001015067 -0.001288925 13 6 -0.000141579 0.000042024 -0.000209658 14 6 0.000115545 -0.000135635 -0.000074180 15 1 0.000023928 -0.000015128 0.000019777 16 1 -0.000000971 -0.000007720 -0.000014581 17 7 0.001013595 -0.001786054 0.005793563 18 8 0.000029895 0.000382009 -0.002110576 19 8 -0.000857720 0.000339654 -0.002180689 20 1 0.000001190 -0.000001037 0.000033124 21 1 -0.000349130 0.000109893 -0.000013915 22 1 0.000007620 0.000402695 0.000245018 23 1 0.000340828 -0.000190713 -0.000039046 24 6 -0.000375324 0.000230365 0.000246929 25 6 0.000204119 -0.000011293 -0.000103258 26 1 0.000016192 -0.000013881 0.000017292 27 1 0.000103563 -0.000150074 -0.000165035 28 1 -0.000043361 -0.000011354 0.000230758 29 1 0.000027073 0.000014877 0.000019705 30 1 0.000004537 0.000000717 0.000021284 31 1 -0.000078376 0.000023023 -0.000041722 32 1 0.000036009 -0.000007062 -0.000026599 33 8 0.000295605 0.000039666 -0.000644318 34 1 0.000052397 0.000244628 0.000343961 35 1 0.001051697 0.000400877 0.000094914 36 8 -0.000253291 -0.001186022 -0.000032811 37 1 -0.000343051 0.000639169 0.000219933 ------------------------------------------------------------------- Cartesian Forces: Max 0.005793563 RMS 0.000873456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004423026 RMS 0.000542546 Search for a saddle point. Step number 60 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06542 -0.00064 0.00034 0.00343 0.00349 Eigenvalues --- 0.00485 0.00523 0.00660 0.01007 0.01140 Eigenvalues --- 0.01424 0.01528 0.01613 0.01676 0.01720 Eigenvalues --- 0.01726 0.01860 0.01989 0.02093 0.02107 Eigenvalues --- 0.02191 0.02218 0.02348 0.02482 0.02600 Eigenvalues --- 0.02670 0.02707 0.02713 0.02758 0.02943 Eigenvalues --- 0.03805 0.04625 0.04882 0.05784 0.06245 Eigenvalues --- 0.07076 0.07725 0.08412 0.08494 0.08880 Eigenvalues --- 0.10402 0.10666 0.10880 0.11136 0.11201 Eigenvalues --- 0.11480 0.11759 0.11832 0.12153 0.12634 Eigenvalues --- 0.13170 0.13925 0.14767 0.15504 0.15610 Eigenvalues --- 0.16344 0.16753 0.17078 0.17319 0.17991 Eigenvalues --- 0.18855 0.19159 0.19316 0.19834 0.21499 Eigenvalues --- 0.23220 0.24035 0.26802 0.27199 0.27818 Eigenvalues --- 0.28684 0.29157 0.29606 0.32086 0.32973 Eigenvalues --- 0.33092 0.33394 0.33483 0.33863 0.33870 Eigenvalues --- 0.34659 0.34758 0.34929 0.34986 0.35146 Eigenvalues --- 0.35537 0.35803 0.36055 0.36650 0.38252 Eigenvalues --- 0.38784 0.39236 0.40962 0.41273 0.41775 Eigenvalues --- 0.42949 0.43169 0.43500 0.43654 0.44839 Eigenvalues --- 0.45940 0.47012 0.48131 0.48760 0.54086 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84974 0.19979 0.18569 -0.14573 -0.12471 R14 D36 D23 D24 D35 1 0.12062 -0.11818 0.11580 -0.10660 -0.10249 RFO step: Lambda0=5.998809308D-06 Lambda=-8.64716254D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03098670 RMS(Int)= 0.02940256 Iteration 2 RMS(Cart)= 0.02550840 RMS(Int)= 0.00459857 Iteration 3 RMS(Cart)= 0.00441981 RMS(Int)= 0.00013575 Iteration 4 RMS(Cart)= 0.00008965 RMS(Int)= 0.00010172 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69761 0.00053 0.00000 0.00186 0.00186 2.69947 R2 2.05459 0.00000 0.00000 -0.00009 -0.00009 2.05450 R3 2.06467 0.00003 0.00000 0.00009 0.00009 2.06476 R4 2.06499 0.00002 0.00000 -0.00005 -0.00005 2.06494 R5 2.57631 -0.00051 0.00000 -0.00277 -0.00277 2.57354 R6 2.64070 -0.00004 0.00000 0.00046 0.00046 2.64117 R7 2.64257 0.00013 0.00000 0.00054 0.00054 2.64310 R8 2.62733 -0.00011 0.00000 -0.00067 -0.00067 2.62666 R9 2.04246 -0.00003 0.00000 -0.00012 -0.00012 2.04234 R10 2.64296 0.00028 0.00000 0.00081 0.00081 2.64376 R11 2.04681 -0.00016 0.00000 -0.00049 -0.00049 2.04632 R12 2.76777 0.00021 0.00000 0.00265 0.00265 2.77042 R13 2.65357 0.00009 0.00000 0.00036 0.00036 2.65394 R14 2.61899 -0.00442 0.00000 -0.01376 -0.01376 2.60523 R15 2.03961 -0.00005 0.00000 0.00023 0.00023 2.03984 R16 4.21854 0.00041 0.00000 -0.01922 -0.01922 4.19932 R17 2.70528 -0.00226 0.00000 -0.01125 -0.01125 2.69403 R18 2.05146 -0.00044 0.00000 -0.00159 -0.00159 2.04987 R19 4.41372 0.00025 0.00000 0.02240 0.02240 4.43612 R20 2.68689 -0.00018 0.00000 0.00089 0.00089 2.68778 R21 2.68626 0.00004 0.00000 0.00103 0.00103 2.68729 R22 2.59668 0.00001 0.00000 -0.00007 -0.00007 2.59661 R23 2.04308 0.00027 0.00000 0.00104 0.00104 2.04412 R24 2.65181 0.00011 0.00000 0.00030 0.00030 2.65211 R25 2.04193 0.00001 0.00000 0.00013 0.00013 2.04206 R26 2.65094 0.00013 0.00000 0.00081 0.00081 2.65174 R27 2.68990 0.00023 0.00000 0.00075 0.00075 2.69065 R28 2.59655 -0.00015 0.00000 -0.00086 -0.00086 2.59569 R29 2.04171 0.00001 0.00000 0.00008 0.00008 2.04179 R30 2.04814 -0.00001 0.00000 0.00000 0.00000 2.04815 R31 2.35169 0.00034 0.00000 0.00186 0.00186 2.35355 R32 2.35407 -0.00093 0.00000 -0.00363 -0.00363 2.35044 R33 2.61413 -0.00006 0.00000 -0.00025 -0.00025 2.61389 R34 2.04930 -0.00015 0.00000 -0.00033 -0.00033 2.04897 R35 2.04702 -0.00001 0.00000 0.00003 0.00003 2.04705 R36 1.82422 -0.00022 0.00000 -0.00015 -0.00015 1.82407 R37 1.83675 0.00039 0.00000 0.00454 0.00454 1.84129 R38 1.82413 -0.00075 0.00000 -0.00261 -0.00261 1.82152 A1 1.84700 -0.00004 0.00000 -0.00107 -0.00107 1.84593 A2 1.94003 0.00007 0.00000 0.00021 0.00021 1.94024 A3 1.93973 -0.00001 0.00000 -0.00014 -0.00014 1.93959 A4 1.91101 -0.00003 0.00000 0.00021 0.00021 1.91122 A5 1.91089 0.00001 0.00000 0.00019 0.00019 1.91108 A6 1.91392 0.00000 0.00000 0.00056 0.00056 1.91448 A7 2.06681 0.00016 0.00000 0.00102 0.00102 2.06784 A8 2.17365 -0.00004 0.00000 -0.00029 -0.00029 2.17336 A9 2.02571 0.00009 0.00000 0.00099 0.00099 2.02670 A10 2.08383 -0.00005 0.00000 -0.00070 -0.00070 2.08313 A11 2.09048 -0.00006 0.00000 -0.00018 -0.00018 2.09029 A12 2.11160 0.00004 0.00000 0.00014 0.00014 2.11175 A13 2.08110 0.00002 0.00000 0.00004 0.00004 2.08114 A14 2.12504 0.00021 0.00000 0.00107 0.00107 2.12611 A15 2.06201 -0.00009 0.00000 0.00058 0.00058 2.06259 A16 2.09602 -0.00012 0.00000 -0.00165 -0.00165 2.09437 A17 2.15549 0.00014 0.00000 0.00120 0.00119 2.15668 A18 2.04850 -0.00022 0.00000 -0.00095 -0.00095 2.04755 A19 2.07905 0.00008 0.00000 -0.00016 -0.00016 2.07889 A20 2.16182 -0.00033 0.00000 -0.00668 -0.00668 2.15514 A21 1.99054 0.00032 0.00000 0.00659 0.00654 1.99708 A22 1.67516 0.00076 0.00000 0.01061 0.01059 1.68575 A23 2.06880 -0.00002 0.00000 -0.00314 -0.00313 2.06567 A24 1.91757 -0.00058 0.00000 -0.00829 -0.00827 1.90930 A25 1.41471 0.00001 0.00000 0.00926 0.00922 1.42393 A26 2.19302 -0.00074 0.00000 -0.00240 -0.00253 2.19050 A27 2.07336 0.00026 0.00000 -0.00041 -0.00029 2.07307 A28 1.49619 0.00058 0.00000 0.02744 0.02744 1.52363 A29 2.01403 0.00048 0.00000 0.00334 0.00332 2.01735 A30 1.69804 -0.00045 0.00000 -0.00294 -0.00291 1.69512 A31 1.58980 -0.00009 0.00000 -0.03431 -0.03432 1.55549 A32 2.16222 -0.00077 0.00000 -0.00338 -0.00338 2.15884 A33 2.08367 0.00048 0.00000 0.00347 0.00347 2.08714 A34 2.03729 0.00029 0.00000 -0.00009 -0.00009 2.03720 A35 2.12257 -0.00012 0.00000 0.00017 0.00017 2.12274 A36 2.09141 -0.00020 0.00000 -0.00368 -0.00368 2.08773 A37 2.06916 0.00032 0.00000 0.00347 0.00347 2.07263 A38 2.09361 -0.00006 0.00000 -0.00007 -0.00007 2.09354 A39 2.10591 0.00002 0.00000 0.00025 0.00025 2.10615 A40 2.08365 0.00004 0.00000 -0.00020 -0.00020 2.08345 A41 2.09623 0.00005 0.00000 -0.00032 -0.00032 2.09590 A42 2.09263 0.00013 0.00000 0.00065 0.00065 2.09327 A43 2.09431 -0.00018 0.00000 -0.00031 -0.00031 2.09400 A44 2.08561 0.00002 0.00000 0.00078 0.00078 2.08639 A45 2.08754 -0.00000 0.00000 -0.00054 -0.00054 2.08700 A46 2.11003 -0.00001 0.00000 -0.00024 -0.00024 2.10979 A47 2.13099 -0.00018 0.00000 -0.00047 -0.00047 2.13053 A48 2.07183 0.00012 0.00000 0.00034 0.00034 2.07217 A49 2.08036 0.00006 0.00000 0.00013 0.00013 2.08049 A50 2.07696 0.00009 0.00000 0.00219 0.00142 2.07838 A51 2.08010 -0.00065 0.00000 -0.00403 -0.00480 2.07530 A52 2.12545 0.00070 0.00000 0.00433 0.00356 2.12901 A53 2.12350 0.00001 0.00000 -0.00002 -0.00001 2.12349 A54 2.08172 -0.00021 0.00000 -0.00161 -0.00161 2.08010 A55 2.07796 0.00020 0.00000 0.00163 0.00163 2.07959 A56 2.09496 0.00012 0.00000 0.00079 0.00079 2.09574 A57 2.07687 -0.00005 0.00000 -0.00034 -0.00034 2.07653 A58 2.11136 -0.00007 0.00000 -0.00045 -0.00045 2.11091 A59 1.65503 -0.00005 0.00000 -0.00030 -0.00030 1.65473 A60 1.82364 0.00019 0.00000 0.00177 0.00177 1.82542 A61 3.32108 -0.00123 0.00000 -0.04149 -0.04149 3.27959 A62 3.12130 -0.00045 0.00000 -0.01285 -0.01284 3.10846 D1 -3.13142 -0.00009 0.00000 0.00141 0.00141 -3.13001 D2 -1.05815 -0.00011 0.00000 0.00113 0.00113 -1.05702 D3 1.07880 -0.00006 0.00000 0.00190 0.00190 1.08070 D4 -0.00311 0.00002 0.00000 -0.01328 -0.01328 -0.01639 D5 3.13773 0.00001 0.00000 -0.01341 -0.01341 3.12432 D6 -3.13559 -0.00001 0.00000 0.00015 0.00015 -3.13544 D7 0.00933 -0.00004 0.00000 -0.00064 -0.00064 0.00869 D8 0.00678 0.00000 0.00000 0.00028 0.00028 0.00706 D9 -3.13148 -0.00003 0.00000 -0.00051 -0.00051 -3.13199 D10 3.13926 0.00001 0.00000 -0.00019 -0.00019 3.13907 D11 -0.00268 0.00002 0.00000 0.00020 0.00020 -0.00249 D12 -0.00304 0.00000 0.00000 -0.00031 -0.00031 -0.00336 D13 3.13820 0.00000 0.00000 0.00007 0.00007 3.13827 D14 -0.00122 -0.00002 0.00000 -0.00083 -0.00083 -0.00204 D15 -3.12695 -0.00008 0.00000 -0.00066 -0.00066 -3.12761 D16 3.13710 0.00001 0.00000 -0.00005 -0.00005 3.13705 D17 0.01137 -0.00005 0.00000 0.00012 0.00012 0.01149 D18 3.11556 0.00005 0.00000 0.00738 0.00738 3.12294 D19 -0.00784 0.00003 0.00000 0.00134 0.00134 -0.00650 D20 -0.04220 0.00010 0.00000 0.00723 0.00723 -0.03497 D21 3.11759 0.00009 0.00000 0.00119 0.00119 3.11878 D22 -0.40541 0.00015 0.00000 -0.01099 -0.01099 -0.41640 D23 3.11418 0.00023 0.00000 -0.00117 -0.00114 3.11303 D24 1.66812 -0.00013 0.00000 -0.01628 -0.01631 1.65181 D25 2.71768 0.00017 0.00000 -0.00485 -0.00485 2.71283 D26 -0.04591 0.00025 0.00000 0.00496 0.00499 -0.04092 D27 -1.49197 -0.00012 0.00000 -0.01015 -0.01018 -1.50215 D28 0.01168 -0.00002 0.00000 -0.00137 -0.00137 0.01031 D29 -3.13342 0.00000 0.00000 0.00065 0.00065 -3.13277 D30 -3.11254 -0.00004 0.00000 -0.00715 -0.00715 -3.11969 D31 0.02554 -0.00002 0.00000 -0.00513 -0.00513 0.02042 D32 -3.00390 0.00014 0.00000 0.00597 0.00597 -2.99793 D33 0.22152 0.00020 0.00000 -0.00218 -0.00217 0.21935 D34 -1.32993 -0.00000 0.00000 0.02192 0.02191 -1.30802 D35 -0.25602 0.00012 0.00000 -0.00236 -0.00235 -0.25837 D36 2.96941 0.00018 0.00000 -0.01051 -0.01050 2.95891 D37 1.41795 -0.00002 0.00000 0.01359 0.01359 1.43154 D38 1.32312 -0.00018 0.00000 0.00302 0.00301 1.32613 D39 -1.73464 -0.00013 0.00000 -0.00513 -0.00513 -1.73977 D40 2.99709 -0.00033 0.00000 0.01897 0.01895 3.01604 D41 -2.41805 -0.00007 0.00000 -0.05090 -0.05085 -2.46890 D42 -0.16109 -0.00028 0.00000 -0.05627 -0.05627 -0.21736 D43 1.88465 -0.00030 0.00000 -0.05666 -0.05671 1.82794 D44 -0.02361 0.00016 0.00000 -0.01257 -0.01258 -0.03618 D45 3.12002 0.00018 0.00000 -0.01465 -0.01466 3.10536 D46 3.03667 0.00010 0.00000 -0.00481 -0.00480 3.03186 D47 -0.10289 0.00012 0.00000 -0.00690 -0.00689 -0.10978 D48 -1.59369 -0.00014 0.00000 -0.04410 -0.04409 -1.63778 D49 1.54994 -0.00011 0.00000 -0.04618 -0.04618 1.50376 D50 3.03466 0.00038 0.00000 0.42657 0.42632 -2.82220 D51 -1.05654 -0.00033 0.00000 0.42570 0.42582 -0.63072 D52 0.96213 0.00011 0.00000 0.42546 0.42558 1.38771 D53 3.13191 0.00001 0.00000 -0.00314 -0.00314 3.12877 D54 -0.02004 -0.00001 0.00000 -0.00711 -0.00710 -0.02714 D55 -0.01166 -0.00002 0.00000 -0.00111 -0.00111 -0.01277 D56 3.11957 -0.00003 0.00000 -0.00507 -0.00507 3.11450 D57 -3.13249 -0.00003 0.00000 0.00173 0.00174 -3.13075 D58 0.00627 -0.00002 0.00000 0.00162 0.00162 0.00789 D59 0.01099 -0.00001 0.00000 -0.00020 -0.00020 0.01079 D60 -3.13343 0.00000 0.00000 -0.00032 -0.00032 -3.13375 D61 0.00425 -0.00000 0.00000 0.00316 0.00316 0.00741 D62 3.13888 0.00002 0.00000 0.00009 0.00008 3.13896 D63 -3.12711 0.00002 0.00000 0.00712 0.00713 -3.11999 D64 0.00751 0.00003 0.00000 0.00405 0.00405 0.01157 D65 0.00444 0.00004 0.00000 -0.00392 -0.00391 0.00053 D66 3.13889 0.00001 0.00000 -0.00150 -0.00149 3.13739 D67 -3.13027 0.00003 0.00000 -0.00088 -0.00088 -3.13115 D68 0.00417 -0.00001 0.00000 0.00154 0.00154 0.00571 D69 -0.00513 -0.00007 0.00000 0.00263 0.00263 -0.00250 D70 3.13598 -0.00002 0.00000 0.00269 0.00269 3.13867 D71 -3.13957 -0.00003 0.00000 0.00020 0.00020 -3.13936 D72 0.00155 0.00001 0.00000 0.00026 0.00027 0.00181 D73 3.12505 0.00217 0.00000 0.03112 0.03111 -3.12702 D74 0.02211 -0.00214 0.00000 -0.04049 -0.04048 -0.01837 D75 -0.02368 0.00213 0.00000 0.03354 0.03353 0.00984 D76 -3.12663 -0.00217 0.00000 -0.03807 -0.03806 3.11850 D77 -0.00286 0.00005 0.00000 -0.00058 -0.00058 -0.00344 D78 3.14159 0.00004 0.00000 -0.00046 -0.00046 3.14112 D79 3.13922 0.00001 0.00000 -0.00064 -0.00064 3.13858 D80 0.00048 -0.00001 0.00000 -0.00053 -0.00053 -0.00005 D81 -0.00641 0.00001 0.00000 0.00088 0.00088 -0.00553 D82 3.13554 0.00000 0.00000 0.00049 0.00049 3.13602 D83 3.13868 -0.00002 0.00000 -0.00113 -0.00113 3.13755 D84 -0.00256 -0.00002 0.00000 -0.00153 -0.00153 -0.00408 Item Value Threshold Converged? Maximum Force 0.004423 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.451068 0.001800 NO RMS Displacement 0.048821 0.001200 NO Predicted change in Energy=-6.184776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.065861 -0.911066 -0.282450 2 8 0 -6.340575 0.040311 0.498221 3 6 0 -4.993969 0.135924 0.318866 4 6 0 -4.255481 -0.650000 -0.570161 5 6 0 -2.880281 -0.473519 -0.668659 6 6 0 -2.201840 0.478186 0.100257 7 6 0 -0.751010 0.681135 0.043858 8 6 0 0.137276 -0.289561 -0.367614 9 6 0 1.557704 -0.200943 -0.284407 10 6 0 2.249654 0.941064 0.205491 11 6 0 3.621231 0.974981 0.280928 12 6 0 4.373705 -0.132483 -0.139715 13 6 0 3.727229 -1.274012 -0.637781 14 6 0 2.355642 -1.299478 -0.707193 15 1 0 1.862017 -2.183797 -1.093206 16 1 0 4.314738 -2.120895 -0.961872 17 7 0 5.795143 -0.095027 -0.066198 18 8 0 6.447788 -1.080615 -0.458386 19 8 0 6.348407 0.936146 0.355240 20 1 0 4.131335 1.851758 0.653456 21 1 0 1.689734 1.812951 0.515948 22 1 0 -0.248799 -1.176312 -0.858821 23 1 0 -0.386156 1.473707 0.679389 24 6 0 -2.967825 1.262320 0.978180 25 6 0 -4.336414 1.097685 1.092762 26 1 0 -4.915201 1.705563 1.777544 27 1 0 -2.473942 2.014949 1.582555 28 1 0 -2.335314 -1.087069 -1.375177 29 1 0 -4.737698 -1.394788 -1.187249 30 1 0 -8.106333 -0.804990 0.014463 31 1 0 -6.968065 -0.701729 -1.350366 32 1 0 -6.729312 -1.929672 -0.074579 33 8 0 -0.782133 2.331404 -1.444008 34 1 0 0.006092 2.031747 -1.913721 35 1 0 -0.211459 -1.330973 1.707133 36 8 0 -0.220252 -1.786959 2.568178 37 1 0 0.569955 -2.338865 2.558714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428498 0.000000 3 C 2.398021 1.361858 0.000000 4 C 2.837106 2.442455 1.397645 0.000000 5 C 4.226071 3.687717 2.411286 1.389971 0.000000 6 C 5.072986 4.180818 2.821510 2.437151 1.399020 7 C 6.520653 5.644496 4.286675 3.798717 2.524817 8 C 7.230401 6.543778 5.194417 4.412171 3.038111 9 C 8.652754 7.940625 6.588007 5.837502 4.462921 10 C 9.510377 8.642284 7.289113 6.741654 5.392719 11 C 10.866853 10.007917 8.656046 8.087491 6.728264 12 C 11.466919 10.734645 9.382732 8.655400 7.281236 13 C 10.805034 10.216585 8.886078 8.007347 6.655895 14 C 9.439067 8.881004 7.558436 6.644362 5.300810 15 H 9.054512 8.646492 7.374253 6.328498 5.059119 16 H 11.464874 10.969885 9.663620 8.704345 7.387024 17 N 12.888681 12.149589 10.798451 10.078542 8.704550 18 O 13.515858 12.872987 11.532471 10.712511 9.350169 19 O 13.555863 12.721369 11.370628 10.761722 9.391710 20 H 11.570925 10.628562 9.291244 8.837121 7.504510 21 H 9.204246 8.223650 6.893703 6.526204 5.245596 22 H 6.846524 6.358574 5.062169 4.051398 2.730344 23 H 7.157564 6.127197 4.811609 4.587284 3.439416 24 C 4.806942 3.619269 2.410129 2.777118 2.394343 25 C 3.657344 2.342686 1.398670 2.413766 2.773375 26 H 3.964298 2.537996 2.144228 3.390520 3.856579 27 H 5.755478 4.475022 3.387946 3.861349 3.380170 28 H 4.858303 4.563192 3.381411 2.127468 1.082867 29 H 2.544207 2.733045 2.162669 1.080759 2.137210 30 H 1.087194 2.016546 3.265698 3.898059 5.280922 31 H 1.092625 2.088455 2.717545 2.823032 4.150516 32 H 1.092718 2.088073 2.726334 2.828957 4.157925 33 O 7.165756 6.318040 5.066302 4.660099 3.587616 34 H 7.831584 7.075554 5.794756 5.211326 4.019663 35 H 7.149657 6.395932 5.191482 4.690832 3.674538 36 O 7.466969 6.714312 5.616517 5.236881 4.390671 37 H 8.271427 7.593519 6.488356 5.993910 5.079329 6 7 8 9 10 6 C 0.000000 7 C 1.466041 0.000000 8 C 2.505953 1.378627 0.000000 9 C 3.839708 2.493187 1.425620 0.000000 10 C 4.476732 3.016235 2.510981 1.422313 0.000000 11 C 5.847017 4.388513 3.762661 2.441423 1.374069 12 C 6.608199 5.192146 4.245461 2.820546 2.404842 13 C 6.226456 4.933747 3.732278 2.446056 2.793009 14 C 4.958095 3.760079 2.460974 1.422052 2.421622 15 H 5.002544 4.040874 2.662583 2.162978 3.406117 16 H 7.095712 5.875770 4.599796 3.427304 3.873358 17 N 8.019228 6.592925 5.669229 4.244375 3.703754 18 O 8.806702 7.428237 6.360548 4.971621 4.706618 19 O 8.566299 7.110817 6.372051 4.965174 4.101491 20 H 6.503986 5.057595 4.645464 3.422973 2.137934 21 H 4.135063 2.731503 2.758870 2.171122 1.081703 22 H 2.733416 2.125360 1.084742 2.131842 3.443589 23 H 2.150154 1.079439 2.116438 2.740793 2.730528 24 C 1.404403 2.474874 3.723056 4.920942 5.284159 25 C 2.434184 3.758834 4.906226 6.190611 6.647411 26 H 3.417905 4.625538 5.840355 7.055842 7.375022 27 H 2.152414 2.667422 3.991539 4.964866 5.036059 28 H 2.155167 2.765903 2.786557 4.138912 5.256782 29 H 3.405331 4.660339 5.065442 6.470895 7.497934 30 H 6.042924 7.504012 8.268538 9.687507 10.503887 31 H 5.119903 6.519812 7.184814 8.606730 9.491354 32 H 5.130921 6.524601 7.065823 8.468008 9.430874 33 O 2.799060 2.222183 2.978824 3.637622 3.720970 34 H 3.368178 2.495891 2.792155 3.169712 3.273258 35 H 3.133166 2.665742 2.347494 2.893637 3.670716 36 O 3.892070 3.570068 3.314951 3.716693 4.373194 37 H 4.654314 4.146065 3.598646 3.691841 4.372297 11 12 13 14 15 11 C 0.000000 12 C 1.403436 0.000000 13 C 2.431714 1.403242 0.000000 14 C 2.784108 2.399267 1.373578 0.000000 15 H 3.867939 3.380178 2.124649 1.083832 0.000000 16 H 3.407338 2.152487 1.080469 2.139543 2.457039 17 N 2.447714 1.423831 2.448057 3.700235 4.570249 18 O 3.572321 2.302678 2.733318 4.105541 4.759128 19 O 2.728465 2.299217 3.569519 4.697760 5.653294 20 H 1.080611 2.150599 3.406029 3.864548 4.948366 21 H 2.118516 3.379099 3.874509 3.409798 4.311967 22 H 4.572113 4.793144 3.983365 2.611757 2.350640 23 H 4.057913 5.089898 5.119066 4.138915 4.644751 24 C 6.632072 7.556006 7.339486 6.143499 6.284404 25 C 7.999891 8.882482 8.581495 7.332792 7.346233 26 H 8.697372 9.661163 9.455329 8.250414 8.324603 27 H 6.318774 7.380240 7.362179 6.289137 6.602250 28 H 6.517297 6.888289 6.110084 4.743036 4.347403 29 H 8.811529 9.257883 8.483601 7.110205 6.647377 30 H 11.864866 12.499095 11.860800 10.498486 10.124033 31 H 10.844615 11.420397 10.734272 9.364961 8.957289 32 H 10.756260 11.247715 10.492203 9.128731 8.655236 33 O 4.919848 5.861278 5.829526 4.855083 5.244199 34 H 4.359183 5.187199 5.138378 4.251254 4.678516 35 H 4.694784 5.086349 4.584225 3.524197 3.587271 36 O 5.255170 5.583405 5.111153 4.195344 4.230728 37 H 5.047788 5.159278 4.617344 3.864602 3.876853 16 17 18 19 20 16 H 0.000000 17 N 2.664202 0.000000 18 O 2.426023 1.245447 0.000000 19 O 3.900782 1.243797 2.176967 0.000000 20 H 4.292423 2.660100 3.898840 2.417165 0.000000 21 H 4.954770 4.564390 5.653418 4.743190 2.445778 22 H 4.661408 6.190853 6.709231 7.032748 5.535500 23 H 6.141116 6.420692 7.383894 6.763756 4.533357 24 C 8.261094 8.928758 9.808508 9.342731 7.130985 25 C 9.456385 10.267142 11.110809 10.711463 8.512602 26 H 10.360403 11.016032 11.911326 11.379096 9.117278 27 H 8.346586 8.691844 9.661533 8.972400 6.672296 28 H 6.742611 8.294691 8.830823 9.082662 7.387124 29 H 9.084307 10.671779 11.213610 11.433034 9.622266 30 H 12.528680 13.919826 14.564408 14.563213 12.539024 31 H 11.378339 12.841988 13.450811 13.524798 11.564268 32 H 11.081285 12.658118 13.210002 13.394939 11.523146 33 O 6.784800 7.144682 8.055127 7.485228 5.363915 34 H 6.059281 6.438138 7.300702 6.824478 4.862143 35 H 5.313570 6.383692 7.006976 7.071017 5.486334 36 O 5.756639 6.781411 7.356749 7.447125 5.986879 37 H 5.144457 6.263190 6.725697 6.997964 5.820202 21 22 23 24 25 21 H 0.000000 22 H 3.818847 0.000000 23 H 2.109768 3.067174 0.000000 24 C 4.712717 4.088349 2.607484 0.000000 25 C 6.095800 5.068366 3.989587 1.383210 0.000000 26 H 6.725200 6.085304 4.666042 2.151214 1.083252 27 H 4.302865 4.593008 2.338269 1.084269 2.133090 28 H 5.309188 2.151310 3.818118 3.384965 3.855940 29 H 7.382571 4.506197 5.536110 3.857688 3.401750 30 H 10.152242 7.914628 8.076862 5.621991 4.358347 31 H 9.206749 6.753917 7.223154 5.028075 4.016510 32 H 9.232349 6.571121 7.237891 5.044393 4.031567 33 O 3.196927 3.595964 2.324060 3.433247 4.537640 34 H 2.964088 3.386655 2.681322 4.218920 5.363653 35 H 3.862346 2.570882 2.992157 3.854101 4.826085 36 O 4.562789 3.481095 3.771868 4.401744 5.238398 37 H 4.760712 3.701544 4.356801 5.289850 6.166957 26 27 28 29 30 26 H 0.000000 27 H 2.468498 0.000000 28 H 4.939055 4.288346 0.000000 29 H 4.293447 4.941934 2.429292 0.000000 30 H 4.426585 6.491132 5.942670 3.624868 0.000000 31 H 4.448947 6.014940 4.648816 2.341255 1.780189 32 H 4.465007 6.034426 4.659265 2.343216 1.780175 33 O 5.277530 3.481730 3.755404 5.440306 8.099877 34 H 6.160435 4.286583 3.936905 5.896817 8.807746 35 H 5.599170 4.040984 3.751118 5.372929 8.091404 36 O 5.904690 4.528254 4.529170 5.887644 8.347215 37 H 6.859633 5.401287 5.048077 6.564656 9.170821 31 32 33 34 35 31 H 0.000000 32 H 1.786750 0.000000 33 O 6.890169 7.443187 0.000000 34 H 7.511866 8.027511 0.965258 0.000000 35 H 7.442848 6.783461 4.865014 4.946292 0.000000 36 O 7.878179 7.026549 5.777045 5.892467 0.974371 37 H 8.647709 7.770519 6.297724 6.278763 1.533507 36 37 36 O 0.000000 37 H 0.963907 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.985347 -0.861598 -0.721669 2 8 0 -6.291534 -0.096952 0.265523 3 6 0 -4.941951 0.042881 0.148361 4 6 0 -4.171699 -0.528385 -0.868387 5 6 0 -2.796558 -0.326877 -0.888399 6 6 0 -2.149272 0.440357 0.086091 7 6 0 -0.699924 0.659061 0.114973 8 6 0 0.209890 -0.194819 -0.471321 9 6 0 1.626574 -0.118054 -0.331660 10 6 0 2.292352 0.895287 0.411881 11 6 0 3.661041 0.920035 0.530813 12 6 0 4.436920 -0.066191 -0.097679 13 6 0 3.816803 -1.077040 -0.847831 14 6 0 2.447851 -1.094837 -0.959060 15 1 0 1.974648 -1.877842 -1.540156 16 1 0 4.422268 -1.830619 -1.330473 17 7 0 5.855458 -0.037285 0.021522 18 8 0 6.529400 -0.911225 -0.555685 19 8 0 6.385659 0.881810 0.670507 20 1 0 4.151152 1.698681 1.097577 21 1 0 1.714527 1.676382 0.887369 22 1 0 -0.153065 -0.956876 -1.152642 23 1 0 -0.360812 1.297890 0.916277 24 6 0 -2.946701 1.012113 1.090854 25 6 0 -4.315788 0.818738 1.129302 26 1 0 -4.919065 1.261157 1.912730 27 1 0 -2.477345 1.619411 1.856710 28 1 0 -2.226460 -0.770337 -1.695202 29 1 0 -4.629159 -1.125215 -1.644639 30 1 0 -8.034293 -0.828103 -0.437803 31 1 0 -6.862470 -0.426164 -1.716218 32 1 0 -6.642472 -1.899103 -0.729036 33 8 0 -0.711805 2.591334 -0.982423 34 1 0 0.091700 2.404661 -1.483677 35 1 0 -0.180142 -1.661442 1.319662 36 8 0 -0.205853 -2.292550 2.061579 37 1 0 0.590688 -2.824840 1.955247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8970865 0.0965383 0.0940529 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.6563869817 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.97D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999940 -0.010981 0.000045 0.000191 Ang= -1.26 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= 27126147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2846. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2500 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2846. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2947 1627. Error on total polarization charges = 0.02496 SCF Done: E(RB3LYP) = -1012.42235432 A.U. after 15 cycles NFock= 15 Conv=0.15D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041607 -0.000137166 0.000120263 2 8 -0.000337215 0.000243242 -0.000141513 3 6 0.000431058 -0.000092114 -0.000029732 4 6 -0.000076283 0.000059351 0.000073095 5 6 0.000384690 0.000224100 -0.000007934 6 6 0.000144242 0.000790640 0.000491623 7 6 -0.001866152 0.001052824 0.000568972 8 6 -0.000304037 -0.002217407 -0.000987482 9 6 0.001928766 -0.000257326 0.000565888 10 6 0.000015195 0.000130549 -0.000051658 11 6 -0.000156169 0.000115658 0.000068567 12 6 -0.000079889 -0.001001999 0.001100117 13 6 0.000153839 -0.000042005 0.000213094 14 6 -0.000003256 0.000063587 -0.000255283 15 1 -0.000037415 0.000007256 -0.000026294 16 1 0.000016498 0.000002124 -0.000025784 17 7 -0.000708379 0.001261738 -0.005187384 18 8 -0.000319263 -0.000247026 0.001877212 19 8 0.001098246 -0.000017611 0.002058973 20 1 -0.000056135 -0.000029728 0.000011811 21 1 0.000288611 -0.000081220 0.000026816 22 1 0.000045140 -0.000153454 -0.000209288 23 1 -0.000612063 0.000049485 0.000043821 24 6 -0.000058646 0.000028503 -0.000226615 25 6 -0.000120683 -0.000122569 0.000143995 26 1 -0.000013292 -0.000008115 0.000007531 27 1 -0.000023259 -0.000011101 -0.000003674 28 1 -0.000093234 -0.000130789 0.000003570 29 1 0.000000676 0.000000995 -0.000021270 30 1 -0.000016089 -0.000040886 -0.000002480 31 1 0.000037927 0.000053780 0.000037852 32 1 0.000008308 0.000025619 -0.000037491 33 8 -0.000011982 0.000098273 -0.000447883 34 1 0.000037630 0.000264768 0.000241544 35 1 0.000922594 -0.000815881 0.002210173 36 8 -0.001114171 0.001148183 -0.002071274 37 1 0.000535800 -0.000214279 -0.000131877 ------------------------------------------------------------------- Cartesian Forces: Max 0.005187384 RMS 0.000803816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003300419 RMS 0.000487546 Search for a saddle point. Step number 61 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06541 -0.00043 0.00039 0.00343 0.00349 Eigenvalues --- 0.00486 0.00523 0.00661 0.01007 0.01139 Eigenvalues --- 0.01424 0.01528 0.01614 0.01676 0.01720 Eigenvalues --- 0.01726 0.01860 0.01991 0.02093 0.02108 Eigenvalues --- 0.02191 0.02218 0.02349 0.02482 0.02600 Eigenvalues --- 0.02670 0.02707 0.02714 0.02758 0.02943 Eigenvalues --- 0.03807 0.04627 0.04879 0.05786 0.06250 Eigenvalues --- 0.07082 0.07725 0.08412 0.08494 0.09013 Eigenvalues --- 0.10403 0.10671 0.10886 0.11137 0.11202 Eigenvalues --- 0.11480 0.11760 0.11819 0.12138 0.12636 Eigenvalues --- 0.13159 0.13925 0.14774 0.15527 0.15613 Eigenvalues --- 0.16344 0.16753 0.17079 0.17334 0.17991 Eigenvalues --- 0.18855 0.19161 0.19317 0.19834 0.21502 Eigenvalues --- 0.23226 0.24056 0.26803 0.27198 0.27823 Eigenvalues --- 0.28685 0.29159 0.29607 0.32092 0.32974 Eigenvalues --- 0.33094 0.33396 0.33483 0.33863 0.33872 Eigenvalues --- 0.34659 0.34759 0.34930 0.34988 0.35147 Eigenvalues --- 0.35548 0.35804 0.36055 0.36666 0.38257 Eigenvalues --- 0.38812 0.39252 0.40959 0.41276 0.41799 Eigenvalues --- 0.42949 0.43169 0.43501 0.43652 0.44838 Eigenvalues --- 0.45936 0.47012 0.48133 0.48760 0.54086 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84948 -0.19964 -0.18538 0.14583 0.12492 R14 D36 D23 D24 D35 1 -0.12089 0.11769 -0.11635 0.10670 0.10216 RFO step: Lambda0=6.238352589D-06 Lambda=-7.24266327D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03687150 RMS(Int)= 0.02843284 Iteration 2 RMS(Cart)= 0.02575546 RMS(Int)= 0.00359702 Iteration 3 RMS(Cart)= 0.00356289 RMS(Int)= 0.00009946 Iteration 4 RMS(Cart)= 0.00005234 RMS(Int)= 0.00008397 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69947 0.00000 0.00000 0.00267 0.00267 2.70214 R2 2.05450 0.00001 0.00000 0.00004 0.00004 2.05454 R3 2.06476 -0.00003 0.00000 -0.00023 -0.00023 2.06453 R4 2.06494 -0.00002 0.00000 -0.00012 -0.00012 2.06482 R5 2.57354 0.00034 0.00000 0.00233 0.00233 2.57587 R6 2.64117 -0.00005 0.00000 -0.00054 -0.00053 2.64063 R7 2.64310 -0.00012 0.00000 -0.00038 -0.00038 2.64272 R8 2.62666 0.00010 0.00000 0.00060 0.00060 2.62727 R9 2.04234 0.00001 0.00000 0.00004 0.00004 2.04238 R10 2.64376 -0.00015 0.00000 -0.00092 -0.00092 2.64285 R11 2.04632 0.00003 0.00000 -0.00024 -0.00024 2.04608 R12 2.77042 -0.00032 0.00000 -0.00311 -0.00311 2.76731 R13 2.65394 0.00001 0.00000 0.00000 0.00000 2.65394 R14 2.60523 0.00330 0.00000 0.01147 0.01147 2.61670 R15 2.03984 -0.00015 0.00000 -0.00034 -0.00034 2.03951 R16 4.19932 0.00041 0.00000 -0.02031 -0.02031 4.17901 R17 2.69403 0.00215 0.00000 0.01131 0.01131 2.70534 R18 2.04987 0.00020 0.00000 0.00027 0.00027 2.05014 R19 4.43612 -0.00010 0.00000 -0.03982 -0.03982 4.39630 R20 2.68778 0.00019 0.00000 0.00086 0.00086 2.68864 R21 2.68729 0.00005 0.00000 0.00046 0.00046 2.68775 R22 2.59661 -0.00015 0.00000 -0.00071 -0.00071 2.59590 R23 2.04412 -0.00021 0.00000 -0.00079 -0.00079 2.04334 R24 2.65211 0.00005 0.00000 0.00051 0.00051 2.65262 R25 2.04206 -0.00005 0.00000 -0.00013 -0.00013 2.04193 R26 2.65174 -0.00006 0.00000 0.00013 0.00013 2.65188 R27 2.69065 0.00003 0.00000 -0.00092 -0.00092 2.68973 R28 2.59569 0.00010 0.00000 0.00010 0.00010 2.59579 R29 2.04179 0.00001 0.00000 0.00001 0.00001 2.04181 R30 2.04815 0.00002 0.00000 0.00001 0.00001 2.04816 R31 2.35355 -0.00057 0.00000 -0.00169 -0.00169 2.35186 R32 2.35044 0.00118 0.00000 0.00407 0.00407 2.35450 R33 2.61389 0.00005 0.00000 0.00015 0.00015 2.61404 R34 2.04897 -0.00002 0.00000 -0.00005 -0.00005 2.04892 R35 2.04705 0.00001 0.00000 -0.00003 -0.00003 2.04702 R36 1.82407 -0.00017 0.00000 0.00065 0.00065 1.82472 R37 1.84129 -0.00238 0.00000 -0.00762 -0.00762 1.83368 R38 1.82152 0.00056 0.00000 0.00309 0.00309 1.82461 A1 1.84593 0.00008 0.00000 0.00092 0.00092 1.84685 A2 1.94024 -0.00012 0.00000 -0.00136 -0.00136 1.93888 A3 1.93959 0.00001 0.00000 -0.00038 -0.00038 1.93921 A4 1.91122 0.00003 0.00000 0.00045 0.00045 1.91168 A5 1.91108 -0.00001 0.00000 0.00030 0.00030 1.91138 A6 1.91448 0.00001 0.00000 0.00011 0.00011 1.91460 A7 2.06784 -0.00004 0.00000 -0.00045 -0.00045 2.06738 A8 2.17336 0.00008 0.00000 0.00053 0.00053 2.17389 A9 2.02670 -0.00008 0.00000 -0.00090 -0.00090 2.02579 A10 2.08313 0.00000 0.00000 0.00037 0.00037 2.08350 A11 2.09029 0.00006 0.00000 0.00016 0.00016 2.09046 A12 2.11175 -0.00002 0.00000 0.00019 0.00019 2.11194 A13 2.08114 -0.00004 0.00000 -0.00036 -0.00036 2.08078 A14 2.12611 -0.00005 0.00000 -0.00041 -0.00042 2.12569 A15 2.06259 -0.00012 0.00000 -0.00148 -0.00148 2.06111 A16 2.09437 0.00017 0.00000 0.00192 0.00192 2.09629 A17 2.15668 -0.00019 0.00000 -0.00299 -0.00299 2.15369 A18 2.04755 -0.00002 0.00000 0.00014 0.00013 2.04769 A19 2.07889 0.00022 0.00000 0.00284 0.00284 2.08173 A20 2.15514 0.00058 0.00000 0.00785 0.00784 2.16298 A21 1.99708 -0.00080 0.00000 -0.01581 -0.01581 1.98127 A22 1.68575 -0.00012 0.00000 -0.00648 -0.00652 1.67923 A23 2.06567 0.00025 0.00000 0.00411 0.00408 2.06975 A24 1.90930 -0.00011 0.00000 0.00963 0.00961 1.91891 A25 1.42393 -0.00005 0.00000 0.00307 0.00302 1.42696 A26 2.19050 0.00014 0.00000 -0.00140 -0.00143 2.18907 A27 2.07307 0.00003 0.00000 0.00308 0.00307 2.07614 A28 1.52363 0.00024 0.00000 0.01478 0.01477 1.53840 A29 2.01735 -0.00017 0.00000 -0.00244 -0.00246 2.01489 A30 1.69512 -0.00027 0.00000 -0.00498 -0.00497 1.69015 A31 1.55549 0.00007 0.00000 0.00035 0.00032 1.55581 A32 2.15884 0.00018 0.00000 0.00153 0.00153 2.16037 A33 2.08714 -0.00008 0.00000 -0.00146 -0.00147 2.08567 A34 2.03720 -0.00010 0.00000 -0.00007 -0.00007 2.03713 A35 2.12274 0.00007 0.00000 -0.00011 -0.00011 2.12263 A36 2.08773 0.00018 0.00000 0.00309 0.00309 2.09081 A37 2.07263 -0.00025 0.00000 -0.00295 -0.00296 2.06968 A38 2.09354 0.00001 0.00000 0.00026 0.00026 2.09380 A39 2.10615 -0.00004 0.00000 -0.00048 -0.00048 2.10567 A40 2.08345 0.00004 0.00000 0.00025 0.00025 2.08369 A41 2.09590 0.00001 0.00000 -0.00006 -0.00006 2.09585 A42 2.09327 0.00015 0.00000 0.00096 0.00096 2.09423 A43 2.09400 -0.00016 0.00000 -0.00091 -0.00091 2.09309 A44 2.08639 0.00001 0.00000 0.00000 -0.00000 2.08639 A45 2.08700 -0.00002 0.00000 -0.00003 -0.00003 2.08697 A46 2.10979 0.00001 0.00000 0.00003 0.00003 2.10983 A47 2.13053 0.00001 0.00000 -0.00004 -0.00004 2.13048 A48 2.07217 -0.00004 0.00000 -0.00048 -0.00048 2.07168 A49 2.08049 0.00003 0.00000 0.00053 0.00053 2.08101 A50 2.07838 -0.00044 0.00000 -0.00179 -0.00244 2.07594 A51 2.07530 0.00113 0.00000 0.00593 0.00528 2.08058 A52 2.12901 -0.00057 0.00000 -0.00218 -0.00283 2.12618 A53 2.12349 0.00007 0.00000 0.00034 0.00034 2.12383 A54 2.08010 -0.00002 0.00000 0.00049 0.00049 2.08059 A55 2.07959 -0.00005 0.00000 -0.00084 -0.00084 2.07876 A56 2.09574 -0.00006 0.00000 -0.00064 -0.00065 2.09510 A57 2.07653 0.00002 0.00000 0.00027 0.00027 2.07681 A58 2.11091 0.00004 0.00000 0.00037 0.00037 2.11128 A59 1.65473 0.00009 0.00000 0.02621 0.02621 1.68094 A60 1.82542 -0.00031 0.00000 -0.00441 -0.00441 1.82101 A61 3.27959 -0.00086 0.00000 -0.01387 -0.01387 3.26571 A62 3.10846 -0.00041 0.00000 -0.00954 -0.00954 3.09892 D1 -3.13001 -0.00003 0.00000 0.00508 0.00508 -3.12493 D2 -1.05702 -0.00001 0.00000 0.00545 0.00544 -1.05157 D3 1.08070 -0.00007 0.00000 0.00437 0.00437 1.08507 D4 -0.01639 0.00015 0.00000 0.00189 0.00189 -0.01450 D5 3.12432 0.00016 0.00000 0.00215 0.00215 3.12647 D6 -3.13544 0.00001 0.00000 0.00046 0.00046 -3.13498 D7 0.00869 -0.00000 0.00000 0.00132 0.00132 0.01001 D8 0.00706 -0.00000 0.00000 0.00019 0.00019 0.00725 D9 -3.13199 -0.00001 0.00000 0.00105 0.00105 -3.13094 D10 3.13907 -0.00000 0.00000 0.00047 0.00047 3.13954 D11 -0.00249 -0.00001 0.00000 -0.00106 -0.00106 -0.00355 D12 -0.00336 0.00001 0.00000 0.00072 0.00072 -0.00264 D13 3.13827 0.00001 0.00000 -0.00081 -0.00081 3.13746 D14 -0.00204 0.00002 0.00000 0.00204 0.00204 -0.00000 D15 -3.12761 -0.00006 0.00000 0.00023 0.00023 -3.12738 D16 3.13705 0.00003 0.00000 0.00120 0.00120 3.13826 D17 0.01149 -0.00005 0.00000 -0.00062 -0.00061 0.01087 D18 3.12294 -0.00008 0.00000 -0.00585 -0.00584 3.11709 D19 -0.00650 -0.00004 0.00000 -0.00498 -0.00498 -0.01148 D20 -0.03497 0.00000 0.00000 -0.00403 -0.00402 -0.03899 D21 3.11878 0.00004 0.00000 -0.00316 -0.00316 3.11563 D22 -0.41640 0.00012 0.00000 -0.01470 -0.01467 -0.43107 D23 3.11303 -0.00000 0.00000 -0.00420 -0.00421 3.10883 D24 1.65181 0.00017 0.00000 -0.00366 -0.00367 1.64813 D25 2.71283 0.00008 0.00000 -0.01560 -0.01558 2.69725 D26 -0.04092 -0.00004 0.00000 -0.00510 -0.00511 -0.04603 D27 -1.50215 0.00012 0.00000 -0.00456 -0.00458 -1.50672 D28 0.01031 0.00005 0.00000 0.00590 0.00591 0.01622 D29 -3.13277 0.00000 0.00000 0.00187 0.00187 -3.13089 D30 -3.11969 0.00009 0.00000 0.00678 0.00678 -3.11291 D31 0.02042 0.00004 0.00000 0.00274 0.00275 0.02316 D32 -2.99793 0.00011 0.00000 -0.00206 -0.00204 -2.99997 D33 0.21935 0.00017 0.00000 0.01063 0.01067 0.23002 D34 -1.30802 -0.00004 0.00000 0.00229 0.00231 -1.30571 D35 -0.25837 0.00002 0.00000 -0.01699 -0.01701 -0.27538 D36 2.95891 0.00008 0.00000 -0.00430 -0.00430 2.95461 D37 1.43154 -0.00013 0.00000 -0.01263 -0.01266 1.41888 D38 1.32613 -0.00001 0.00000 -0.00661 -0.00662 1.31951 D39 -1.73977 0.00004 0.00000 0.00608 0.00609 -1.73369 D40 3.01604 -0.00016 0.00000 -0.00225 -0.00227 3.01377 D41 -2.46890 -0.00064 0.00000 -0.23603 -0.23602 -2.70492 D42 -0.21736 -0.00008 0.00000 -0.22640 -0.22642 -0.44378 D43 1.82794 0.00016 0.00000 -0.22092 -0.22091 1.60703 D44 -0.03618 0.00008 0.00000 0.00239 0.00238 -0.03380 D45 3.10536 0.00018 0.00000 0.00832 0.00831 3.11366 D46 3.03186 0.00003 0.00000 -0.00973 -0.00972 3.02214 D47 -0.10978 0.00013 0.00000 -0.00380 -0.00379 -0.11357 D48 -1.63778 -0.00005 0.00000 -0.01211 -0.01211 -1.64989 D49 1.50376 0.00005 0.00000 -0.00618 -0.00618 1.49758 D50 -2.82220 0.00001 0.00000 0.41614 0.41612 -2.40608 D51 -0.63072 0.00016 0.00000 0.41607 0.41608 -0.21464 D52 1.38771 -0.00002 0.00000 0.41320 0.41321 1.80092 D53 3.12877 0.00007 0.00000 0.00467 0.00467 3.13344 D54 -0.02714 0.00008 0.00000 0.00665 0.00666 -0.02048 D55 -0.01277 -0.00002 0.00000 -0.00110 -0.00110 -0.01388 D56 3.11450 -0.00002 0.00000 0.00088 0.00088 3.11538 D57 -3.13075 -0.00005 0.00000 -0.00283 -0.00282 -3.13357 D58 0.00789 -0.00005 0.00000 -0.00319 -0.00319 0.00470 D59 0.01079 0.00004 0.00000 0.00269 0.00269 0.01348 D60 -3.13375 0.00004 0.00000 0.00233 0.00232 -3.13143 D61 0.00741 0.00002 0.00000 -0.00255 -0.00255 0.00486 D62 3.13896 0.00001 0.00000 0.00007 0.00007 3.13903 D63 -3.11999 0.00001 0.00000 -0.00456 -0.00456 -3.12454 D64 0.01157 -0.00000 0.00000 -0.00194 -0.00194 0.00963 D65 0.00053 -0.00003 0.00000 0.00475 0.00475 0.00528 D66 3.13739 0.00000 0.00000 0.00285 0.00285 3.14024 D67 -3.13115 -0.00002 0.00000 0.00216 0.00217 -3.12899 D68 0.00571 0.00001 0.00000 0.00027 0.00027 0.00597 D69 -0.00250 0.00004 0.00000 -0.00319 -0.00319 -0.00570 D70 3.13867 -0.00001 0.00000 -0.00433 -0.00433 3.13434 D71 -3.13936 0.00002 0.00000 -0.00130 -0.00130 -3.14066 D72 0.00181 -0.00004 0.00000 -0.00244 -0.00243 -0.00062 D73 -3.12702 -0.00190 0.00000 -0.03340 -0.03339 3.12277 D74 -0.01837 0.00192 0.00000 0.03253 0.03252 0.01415 D75 0.00984 -0.00188 0.00000 -0.03530 -0.03529 -0.02544 D76 3.11850 0.00195 0.00000 0.03063 0.03062 -3.13406 D77 -0.00344 -0.00005 0.00000 -0.00057 -0.00057 -0.00401 D78 3.14112 -0.00005 0.00000 -0.00021 -0.00020 3.14092 D79 3.13858 -0.00000 0.00000 0.00058 0.00058 3.13916 D80 -0.00005 0.00000 0.00000 0.00094 0.00095 0.00090 D81 -0.00553 -0.00003 0.00000 -0.00389 -0.00388 -0.00942 D82 3.13602 -0.00003 0.00000 -0.00232 -0.00232 3.13370 D83 3.13755 0.00002 0.00000 0.00014 0.00014 3.13769 D84 -0.00408 0.00002 0.00000 0.00171 0.00171 -0.00238 Item Value Threshold Converged? Maximum Force 0.003300 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.529606 0.001800 NO RMS Displacement 0.058842 0.001200 NO Predicted change in Energy=-5.867968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.081975 -0.910547 -0.285233 2 8 0 -6.351732 0.034776 0.500737 3 6 0 -5.004645 0.130348 0.315683 4 6 0 -4.271107 -0.647249 -0.584252 5 6 0 -2.895766 -0.471714 -0.686891 6 6 0 -2.213014 0.469261 0.090485 7 6 0 -0.762617 0.662778 0.032545 8 6 0 0.131698 -0.313033 -0.374126 9 6 0 1.557688 -0.219008 -0.289268 10 6 0 2.247412 0.926494 0.196912 11 6 0 3.618726 0.965158 0.267865 12 6 0 4.373931 -0.141571 -0.150714 13 6 0 3.730063 -1.285189 -0.647562 14 6 0 2.358378 -1.314978 -0.714328 15 1 0 1.866293 -2.200533 -1.099493 16 1 0 4.319683 -2.129798 -0.973772 17 7 0 5.794899 -0.101458 -0.078976 18 8 0 6.444437 -1.101150 -0.436218 19 8 0 6.352396 0.917491 0.371945 20 1 0 4.126550 1.844361 0.637583 21 1 0 1.688412 1.797424 0.510249 22 1 0 -0.248226 -1.199325 -0.871239 23 1 0 -0.407467 1.452747 0.676457 24 6 0 -2.974866 1.247877 0.976876 25 6 0 -4.343120 1.083412 1.096559 26 1 0 -4.918392 1.685478 1.789362 27 1 0 -2.477984 1.993772 1.587062 28 1 0 -2.356213 -1.079283 -1.402483 29 1 0 -4.756854 -1.384551 -1.207564 30 1 0 -8.122042 -0.803036 0.012665 31 1 0 -6.983315 -0.694740 -1.351656 32 1 0 -6.748196 -1.931249 -0.083605 33 8 0 -0.799917 2.312581 -1.439597 34 1 0 0.090220 2.167260 -1.784445 35 1 0 -0.199097 -1.363342 1.675183 36 8 0 -0.214412 -1.833773 2.523724 37 1 0 0.709899 -2.058610 2.689149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429909 0.000000 3 C 2.399972 1.363093 0.000000 4 C 2.838964 2.443636 1.397362 0.000000 5 C 4.228267 3.689267 2.411431 1.390291 0.000000 6 C 5.074625 4.181635 2.821131 2.436721 1.398534 7 C 6.520017 5.643739 4.284676 3.795538 2.520909 8 C 7.238922 6.551429 5.201388 4.420468 3.047710 9 C 8.667296 7.952826 6.599411 5.851945 4.478306 10 C 9.520748 8.650592 7.296594 6.751146 5.402627 11 C 10.877922 10.016480 8.663816 8.097865 6.739048 12 C 11.482473 10.746875 9.394101 8.670660 7.296915 13 C 10.824592 10.232472 8.900938 8.026811 6.675695 14 C 9.458749 8.897428 7.573902 6.664296 5.321454 15 H 9.077367 8.665638 7.392261 6.351838 5.082939 16 H 11.487318 10.988115 9.680602 8.726474 7.409066 17 N 12.903916 12.161220 10.809238 10.093447 8.719766 18 O 13.528597 12.880612 11.539645 10.726175 9.364744 19 O 13.574090 12.735409 11.384425 10.780609 9.411670 20 H 11.578953 10.634271 9.296246 8.844300 7.512081 21 H 9.213337 8.231095 6.900290 6.533775 5.253267 22 H 6.864905 6.376371 5.079403 4.070715 2.751885 23 H 7.145563 6.113576 4.797180 4.574613 3.428396 24 C 4.808332 3.619606 2.409574 2.776484 2.394028 25 C 3.658763 2.342897 1.398467 2.413607 2.773795 26 H 3.965398 2.537683 2.144200 3.390374 3.856983 27 H 5.756499 4.474784 3.387146 3.860684 3.379944 28 H 4.858965 4.563720 3.380753 2.126728 1.082741 29 H 2.545891 2.734304 2.162546 1.080779 2.137292 30 H 1.087217 2.018450 3.268209 3.900036 5.283286 31 H 1.092504 2.088647 2.715866 2.819085 4.147253 32 H 1.092655 2.088993 2.729393 2.834656 4.163581 33 O 7.154395 6.306817 5.052018 4.641268 3.565312 34 H 7.947384 7.160188 5.875133 5.327579 4.133391 35 H 7.170932 6.417864 5.212738 4.711592 3.694106 36 O 7.477032 6.726860 5.628458 5.246344 4.399194 37 H 8.418925 7.683622 6.563603 6.125154 5.188131 6 7 8 9 10 6 C 0.000000 7 C 1.464396 0.000000 8 C 2.515058 1.384697 0.000000 9 C 3.851768 2.502984 1.431604 0.000000 10 C 4.485062 3.026027 2.517689 1.422766 0.000000 11 C 5.855473 4.398065 3.768990 2.441418 1.373692 12 C 6.619602 5.202373 4.251571 2.820712 2.404930 13 C 6.240430 4.943813 3.737390 2.446288 2.793372 14 C 4.972811 3.769608 2.465306 1.422297 2.422161 15 H 5.018425 4.048608 2.664139 2.162902 3.406496 16 H 7.110828 5.885655 4.604284 3.427577 3.873723 17 N 8.030013 6.602841 5.674833 4.244054 3.703709 18 O 8.814480 7.434569 6.362049 4.967905 4.703957 19 O 8.581746 7.127656 6.384974 4.971725 4.108724 20 H 6.510015 5.066179 4.651532 3.422805 2.137249 21 H 4.142624 2.742839 2.767581 2.173088 1.081287 22 H 2.751269 2.132804 1.084886 2.135659 3.447936 23 H 2.137898 1.079262 2.124242 2.754855 2.748688 24 C 1.404404 2.475510 3.729931 4.929394 5.289974 25 C 2.434485 3.758864 4.912939 6.199706 6.653503 26 H 3.418251 4.626314 5.846207 7.063100 7.379749 27 H 2.152693 2.670309 3.997255 4.970278 5.039937 28 H 2.155794 2.762902 2.798992 4.159080 5.270158 29 H 3.404801 4.656539 5.073530 6.486540 7.508210 30 H 6.044949 7.504008 8.277314 9.702032 10.514314 31 H 5.117660 6.515823 7.191986 8.619961 9.499093 32 H 5.134261 6.524540 7.073610 8.483029 9.442793 33 O 2.781335 2.211435 2.982781 3.645614 3.726340 34 H 3.421030 2.508436 2.853519 3.175420 3.180999 35 H 3.150486 2.668516 2.326423 2.873128 3.662518 36 O 3.901157 3.569211 3.290893 3.696042 4.369634 37 H 4.656888 4.078210 3.572816 3.601923 4.181630 11 12 13 14 15 11 C 0.000000 12 C 1.403706 0.000000 13 C 2.431967 1.403313 0.000000 14 C 2.784277 2.399375 1.373632 0.000000 15 H 3.868112 3.380496 2.125026 1.083839 0.000000 16 H 3.407603 2.152537 1.080477 2.139618 2.457627 17 N 2.448203 1.423343 2.447051 3.699457 4.569630 18 O 3.570715 2.299848 2.728803 4.101091 4.754785 19 O 2.736066 2.304150 3.573209 4.702774 5.657943 20 H 1.080544 2.150938 3.406300 3.864650 4.948471 21 H 2.116017 3.377660 3.874451 3.411083 4.313534 22 H 4.575572 4.796075 3.985497 2.613882 2.350683 23 H 4.076140 5.107624 5.135024 4.152647 4.655152 24 C 6.637626 7.563520 7.349238 6.154014 6.296004 25 C 8.005729 8.890627 8.592352 7.344498 7.359603 26 H 8.701505 9.666916 9.463574 8.259696 8.335378 27 H 6.322041 7.384327 7.367834 6.295603 6.609275 28 H 6.532205 6.909491 6.136372 4.770375 4.379334 29 H 8.823171 9.275406 8.505952 7.132646 6.674098 30 H 11.875911 12.514534 11.880268 10.518070 10.146760 31 H 10.852713 11.433953 10.752713 9.383928 8.980343 32 H 10.769669 11.265396 10.513294 9.149168 8.678362 33 O 4.924974 5.869649 5.838834 4.864157 5.252861 34 H 4.255276 5.133221 5.143963 4.291348 4.764579 35 H 4.688094 5.073382 4.565035 3.500396 3.558869 36 O 5.255079 5.573962 5.090863 4.168138 4.194228 37 H 4.844281 5.016471 4.566531 3.854105 3.963735 16 17 18 19 20 16 H 0.000000 17 N 2.662909 0.000000 18 O 2.421086 1.244551 0.000000 19 O 3.902415 1.245949 2.176352 0.000000 20 H 4.292750 2.661401 3.898933 2.425704 0.000000 21 H 4.954693 4.562475 5.649541 4.748280 2.441913 22 H 4.662841 6.192928 6.707505 7.042345 5.538884 23 H 6.156609 6.438600 7.396555 6.787855 4.551064 24 C 8.271890 8.935564 9.810099 9.352696 7.134496 25 C 9.468640 10.274494 11.112745 10.721318 8.516162 26 H 10.369825 11.020818 11.909340 11.385497 9.119365 27 H 8.352843 8.695186 9.658251 8.978335 6.674108 28 H 6.771630 8.315554 8.853564 9.109093 7.398364 29 H 9.110081 10.689225 11.231394 11.454679 9.630437 30 H 12.551091 13.934915 14.576443 14.580763 12.547002 31 H 11.399998 12.855133 13.465056 13.542942 11.568631 32 H 11.105394 12.675858 13.223425 13.414483 11.534099 33 O 6.794264 7.153354 8.070997 7.508897 5.366934 34 H 6.083605 6.371740 7.271609 6.739940 4.718310 35 H 5.293750 6.371610 6.975909 7.058518 5.484268 36 O 5.733945 6.773978 7.323815 7.437914 5.994176 37 H 5.143209 6.111479 6.600725 6.787074 5.578136 21 22 23 24 25 21 H 0.000000 22 H 3.826170 0.000000 23 H 2.130524 3.074770 0.000000 24 C 4.718676 4.103522 2.593022 0.000000 25 C 6.101880 5.084415 3.975206 1.383290 0.000000 26 H 6.730417 6.100109 4.652007 2.151493 1.083235 27 H 4.307776 4.605533 2.325715 1.084241 2.132623 28 H 5.319114 2.177209 3.811926 3.385225 3.856197 29 H 7.390351 4.524947 5.524216 3.857063 3.401617 30 H 10.161446 7.933178 8.064977 5.623999 4.360477 31 H 9.212839 6.771029 7.208795 5.026279 4.015745 32 H 9.242944 6.588299 7.227307 5.046729 4.033033 33 O 3.202977 3.600122 2.317545 3.421015 4.527387 34 H 2.820748 3.504623 2.610413 4.226691 5.397167 35 H 3.861373 2.552172 2.995202 3.874402 4.847096 36 O 4.567319 3.453903 3.775034 4.416946 5.252904 37 H 4.535866 3.785861 4.198698 5.238533 6.159679 26 27 28 29 30 26 H 0.000000 27 H 2.468109 0.000000 28 H 4.939285 4.289041 0.000000 29 H 4.293337 4.941280 2.427809 0.000000 30 H 4.428626 6.492784 5.943377 3.626515 0.000000 31 H 4.449195 6.013498 4.643331 2.335323 1.780393 32 H 4.465075 6.035861 4.664203 2.351086 1.780333 33 O 5.270794 3.475372 3.732048 5.420330 8.088860 34 H 6.171742 4.241796 4.083010 6.036744 8.915913 35 H 5.619616 4.058486 3.769067 5.392943 8.114861 36 O 5.920459 4.544358 4.535600 5.895599 8.360529 37 H 6.819492 5.272475 5.205918 6.747156 9.313604 31 32 33 34 35 31 H 0.000000 32 H 1.786671 0.000000 33 O 6.876491 7.431745 0.000000 34 H 7.642856 8.151967 0.965599 0.000000 35 H 7.458847 6.804892 4.855435 4.951553 0.000000 36 O 7.882513 7.035481 5.765672 5.887392 0.970341 37 H 8.796237 7.957862 6.199467 6.185064 1.528986 36 37 36 O 0.000000 37 H 0.965541 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.996735 -0.865763 -0.706728 2 8 0 -6.298351 -0.099326 0.277889 3 6 0 -4.948395 0.042399 0.153161 4 6 0 -4.182862 -0.525681 -0.868535 5 6 0 -2.807732 -0.322681 -0.895304 6 6 0 -2.156550 0.440947 0.078724 7 6 0 -0.707735 0.652781 0.101424 8 6 0 0.208746 -0.210602 -0.474786 9 6 0 1.630873 -0.125958 -0.333782 10 6 0 2.293677 0.898335 0.398185 11 6 0 3.662198 0.931326 0.512616 12 6 0 4.441582 -0.058640 -0.106189 13 6 0 3.824857 -1.078540 -0.846959 14 6 0 2.455748 -1.103724 -0.955462 15 1 0 1.984691 -1.893342 -1.529322 16 1 0 4.433094 -1.832536 -1.325465 17 7 0 5.859699 -0.024036 0.010651 18 8 0 6.530572 -0.922831 -0.528796 19 8 0 6.392813 0.882852 0.678284 20 1 0 4.149455 1.718057 1.070478 21 1 0 1.716035 1.680975 0.870398 22 1 0 -0.147398 -0.976844 -1.155236 23 1 0 -0.378787 1.294098 0.904738 24 6 0 -2.950063 1.012635 1.086625 25 6 0 -4.318674 0.816970 1.132550 26 1 0 -4.918616 1.257590 1.919519 27 1 0 -2.478039 1.618883 1.851631 28 1 0 -2.242858 -0.764202 -1.706664 29 1 0 -4.643538 -1.120713 -1.644292 30 1 0 -8.045179 -0.830099 -0.421184 31 1 0 -6.874299 -0.432160 -1.701998 32 1 0 -6.655148 -1.903636 -0.712593 33 8 0 -0.729309 2.572383 -0.996350 34 1 0 0.170912 2.508415 -1.339704 35 1 0 -0.159613 -1.666548 1.301946 36 8 0 -0.190079 -2.303278 2.033525 37 1 0 0.732607 -2.550905 2.173527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9010427 0.0963375 0.0938398 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.1696660499 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.08D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.33D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001964 -0.000246 -0.000314 Ang= 0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27108108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1393. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1790 597. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1393. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2479 2355. Error on total polarization charges = 0.02507 SCF Done: E(RB3LYP) = -1012.42247248 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000511073 0.000330458 0.000331586 2 8 -0.000000866 -0.000221011 -0.000600016 3 6 -0.000533926 -0.000266868 0.000179538 4 6 -0.000088959 0.000004161 -0.000166296 5 6 -0.000467970 -0.000135562 0.000041429 6 6 -0.000399341 -0.000679556 -0.000566088 7 6 0.001441816 -0.000004914 0.000232547 8 6 0.000964785 0.001375940 0.000312719 9 6 -0.002424531 -0.000060966 -0.000042200 10 6 -0.000355343 -0.000342536 0.000039163 11 6 0.000417846 -0.000129103 -0.000148487 12 6 0.000104791 0.000860997 -0.001010761 13 6 -0.000153899 0.000032025 -0.000215500 14 6 -0.000075515 0.000131320 0.000033807 15 1 0.000032562 -0.000013291 0.000028245 16 1 -0.000028595 0.000010084 0.000031777 17 7 0.000113751 -0.001256312 0.004938748 18 8 0.000453482 0.000234532 -0.001823841 19 8 -0.000762848 0.000176406 -0.001859488 20 1 0.000058684 0.000023904 0.000018849 21 1 -0.000258282 0.000082761 0.000106027 22 1 -0.000307956 0.000066997 -0.000012741 23 1 0.000984861 -0.000183248 0.000033054 24 6 0.000114162 0.000031804 0.000137356 25 6 0.000097372 0.000043419 -0.000117975 26 1 0.000022735 0.000003107 0.000002859 27 1 0.000074499 -0.000019340 -0.000007332 28 1 0.000256372 -0.000124612 0.000062555 29 1 -0.000041165 0.000002536 0.000007357 30 1 0.000071604 0.000055708 0.000078223 31 1 -0.000073711 0.000015541 -0.000009451 32 1 0.000045303 0.000026082 -0.000017471 33 8 0.000103409 -0.000167751 -0.000296193 34 1 -0.000187610 0.000044843 0.000109144 35 1 0.000501367 0.001315217 -0.001433882 36 8 0.000813615 -0.001366886 0.001561325 37 1 -0.001023572 0.000104118 0.000041414 ------------------------------------------------------------------- Cartesian Forces: Max 0.004938748 RMS 0.000741400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002876505 RMS 0.000478887 Search for a saddle point. Step number 62 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 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 --- -0.06536 -0.00066 0.00051 0.00317 0.00356 Eigenvalues --- 0.00464 0.00516 0.00659 0.01011 0.01140 Eigenvalues --- 0.01423 0.01527 0.01614 0.01677 0.01719 Eigenvalues --- 0.01726 0.01855 0.01984 0.02089 0.02105 Eigenvalues --- 0.02181 0.02216 0.02347 0.02480 0.02597 Eigenvalues --- 0.02665 0.02698 0.02711 0.02725 0.02914 Eigenvalues --- 0.03795 0.04126 0.04635 0.05708 0.06251 Eigenvalues --- 0.07074 0.07727 0.08412 0.08494 0.09078 Eigenvalues --- 0.10403 0.10672 0.10889 0.11137 0.11203 Eigenvalues --- 0.11483 0.11759 0.11818 0.12121 0.12630 Eigenvalues --- 0.13145 0.13922 0.14775 0.15530 0.15615 Eigenvalues --- 0.16344 0.16754 0.17079 0.17336 0.17991 Eigenvalues --- 0.18855 0.19160 0.19316 0.19834 0.21503 Eigenvalues --- 0.23212 0.24050 0.26801 0.27171 0.27819 Eigenvalues --- 0.28688 0.29154 0.29568 0.32066 0.32974 Eigenvalues --- 0.33092 0.33394 0.33483 0.33862 0.33867 Eigenvalues --- 0.34659 0.34759 0.34924 0.34986 0.35147 Eigenvalues --- 0.35540 0.35804 0.36054 0.36666 0.38242 Eigenvalues --- 0.38813 0.39253 0.40883 0.41238 0.41799 Eigenvalues --- 0.42946 0.43155 0.43495 0.43622 0.44817 Eigenvalues --- 0.45904 0.47009 0.48132 0.48759 0.54080 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.85017 -0.20002 -0.18502 0.14454 0.12338 R14 D36 D23 D24 D35 1 -0.12089 0.11948 -0.11609 0.10541 0.10242 RFO step: Lambda0=2.446858759D-06 Lambda=-7.06760729D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02738702 RMS(Int)= 0.02975419 Iteration 2 RMS(Cart)= 0.02519796 RMS(Int)= 0.00493251 Iteration 3 RMS(Cart)= 0.00496045 RMS(Int)= 0.00013423 Iteration 4 RMS(Cart)= 0.00010345 RMS(Int)= 0.00008055 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70214 -0.00077 0.00000 -0.00802 -0.00802 2.69411 R2 2.05454 -0.00004 0.00000 -0.00005 -0.00005 2.05449 R3 2.06453 0.00000 0.00000 0.00033 0.00033 2.06486 R4 2.06482 -0.00001 0.00000 0.00015 0.00015 2.06496 R5 2.57587 -0.00059 0.00000 -0.00323 -0.00323 2.57264 R6 2.64063 -0.00003 0.00000 0.00059 0.00059 2.64122 R7 2.64272 0.00016 0.00000 0.00044 0.00044 2.64316 R8 2.62727 -0.00002 0.00000 -0.00067 -0.00067 2.62660 R9 2.04238 0.00001 0.00000 -0.00005 -0.00005 2.04232 R10 2.64285 0.00027 0.00000 0.00104 0.00104 2.64388 R11 2.04608 0.00016 0.00000 0.00030 0.00030 2.04639 R12 2.76731 0.00052 0.00000 0.00410 0.00410 2.77140 R13 2.65394 -0.00016 0.00000 -0.00075 -0.00075 2.65319 R14 2.61670 -0.00231 0.00000 -0.00934 -0.00934 2.60736 R15 2.03951 0.00021 0.00000 0.00072 0.00072 2.04023 R16 4.17901 0.00004 0.00000 0.00806 0.00806 4.18706 R17 2.70534 -0.00288 0.00000 -0.01546 -0.01546 2.68988 R18 2.05014 0.00006 0.00000 -0.00001 -0.00001 2.05013 R19 4.39630 0.00008 0.00000 0.00977 0.00977 4.40608 R20 2.68864 -0.00037 0.00000 -0.00025 -0.00025 2.68839 R21 2.68775 -0.00017 0.00000 0.00029 0.00029 2.68804 R22 2.59590 0.00026 0.00000 0.00091 0.00091 2.59681 R23 2.04334 0.00023 0.00000 0.00037 0.00037 2.04371 R24 2.65262 -0.00019 0.00000 -0.00062 -0.00062 2.65200 R25 2.04193 0.00006 0.00000 0.00020 0.00020 2.04213 R26 2.65188 0.00009 0.00000 0.00070 0.00070 2.65258 R27 2.68973 -0.00016 0.00000 -0.00032 -0.00032 2.68941 R28 2.59579 -0.00006 0.00000 -0.00069 -0.00069 2.59510 R29 2.04181 -0.00004 0.00000 -0.00011 -0.00011 2.04170 R30 2.04816 -0.00002 0.00000 -0.00001 -0.00001 2.04815 R31 2.35186 0.00057 0.00000 0.00238 0.00238 2.35424 R32 2.35450 -0.00087 0.00000 -0.00224 -0.00224 2.35226 R33 2.61404 -0.00001 0.00000 0.00007 0.00007 2.61411 R34 2.04892 0.00002 0.00000 -0.00012 -0.00012 2.04880 R35 2.04702 -0.00001 0.00000 0.00001 0.00001 2.04703 R36 1.82472 -0.00022 0.00000 -0.00117 -0.00117 1.82354 R37 1.83368 0.00202 0.00000 0.00806 0.00806 1.84174 R38 1.82461 -0.00099 0.00000 -0.00457 -0.00457 1.82003 A1 1.84685 -0.00018 0.00000 -0.00067 -0.00067 1.84618 A2 1.93888 0.00010 0.00000 0.00213 0.00213 1.94101 A3 1.93921 -0.00002 0.00000 0.00080 0.00080 1.94002 A4 1.91168 0.00002 0.00000 -0.00085 -0.00085 1.91083 A5 1.91138 0.00006 0.00000 -0.00083 -0.00083 1.91055 A6 1.91460 0.00002 0.00000 -0.00064 -0.00064 1.91395 A7 2.06738 -0.00023 0.00000 0.00007 0.00007 2.06745 A8 2.17389 -0.00012 0.00000 -0.00079 -0.00080 2.17310 A9 2.02579 0.00006 0.00000 0.00071 0.00071 2.02650 A10 2.08350 0.00006 0.00000 0.00009 0.00008 2.08358 A11 2.09046 -0.00015 0.00000 -0.00101 -0.00101 2.08945 A12 2.11194 0.00003 0.00000 0.00005 0.00005 2.11199 A13 2.08078 0.00011 0.00000 0.00096 0.00096 2.08174 A14 2.12569 0.00006 0.00000 0.00070 0.00071 2.12640 A15 2.06111 0.00015 0.00000 0.00167 0.00167 2.06278 A16 2.09629 -0.00021 0.00000 -0.00241 -0.00241 2.09388 A17 2.15369 0.00006 0.00000 0.00046 0.00045 2.15415 A18 2.04769 0.00006 0.00000 0.00047 0.00046 2.04815 A19 2.08173 -0.00013 0.00000 -0.00084 -0.00085 2.08088 A20 2.16298 -0.00088 0.00000 -0.01382 -0.01383 2.14915 A21 1.98127 0.00111 0.00000 0.02191 0.02191 2.00317 A22 1.67923 0.00024 0.00000 0.00691 0.00679 1.68602 A23 2.06975 -0.00025 0.00000 -0.00579 -0.00578 2.06397 A24 1.91891 -0.00004 0.00000 -0.00968 -0.00972 1.90919 A25 1.42696 0.00018 0.00000 0.00337 0.00330 1.43026 A26 2.18907 -0.00032 0.00000 -0.00043 -0.00045 2.18862 A27 2.07614 -0.00009 0.00000 -0.00199 -0.00204 2.07409 A28 1.53840 0.00032 0.00000 -0.00626 -0.00627 1.53214 A29 2.01489 0.00041 0.00000 0.00326 0.00327 2.01816 A30 1.69015 -0.00030 0.00000 0.01210 0.01210 1.70225 A31 1.55581 -0.00001 0.00000 -0.01667 -0.01668 1.53913 A32 2.16037 -0.00044 0.00000 -0.00181 -0.00181 2.15857 A33 2.08567 0.00027 0.00000 0.00225 0.00225 2.08792 A34 2.03713 0.00017 0.00000 -0.00043 -0.00043 2.03670 A35 2.12263 -0.00006 0.00000 0.00034 0.00034 2.12297 A36 2.09081 -0.00013 0.00000 -0.00056 -0.00056 2.09025 A37 2.06968 0.00019 0.00000 0.00022 0.00022 2.06990 A38 2.09380 -0.00004 0.00000 -0.00020 -0.00020 2.09360 A39 2.10567 0.00006 0.00000 0.00056 0.00056 2.10623 A40 2.08369 -0.00001 0.00000 -0.00038 -0.00038 2.08331 A41 2.09585 0.00000 0.00000 -0.00014 -0.00014 2.09570 A42 2.09423 -0.00031 0.00000 -0.00319 -0.00319 2.09104 A43 2.09309 0.00031 0.00000 0.00334 0.00334 2.09643 A44 2.08639 -0.00002 0.00000 0.00017 0.00017 2.08656 A45 2.08697 0.00002 0.00000 0.00003 0.00003 2.08699 A46 2.10983 0.00000 0.00000 -0.00020 -0.00020 2.10963 A47 2.13048 -0.00005 0.00000 0.00027 0.00027 2.13075 A48 2.07168 0.00006 0.00000 0.00007 0.00007 2.07175 A49 2.08101 -0.00001 0.00000 -0.00033 -0.00033 2.08068 A50 2.07594 0.00059 0.00000 0.00526 0.00464 2.08058 A51 2.08058 -0.00082 0.00000 -0.00560 -0.00622 2.07436 A52 2.12618 0.00034 0.00000 0.00225 0.00163 2.12781 A53 2.12383 -0.00013 0.00000 -0.00108 -0.00108 2.12274 A54 2.08059 -0.00001 0.00000 -0.00103 -0.00103 2.07956 A55 2.07876 0.00014 0.00000 0.00212 0.00212 2.08088 A56 2.09510 0.00009 0.00000 0.00089 0.00089 2.09599 A57 2.07681 -0.00003 0.00000 -0.00036 -0.00036 2.07644 A58 2.11128 -0.00007 0.00000 -0.00052 -0.00052 2.11076 A59 1.68094 -0.00002 0.00000 -0.00459 -0.00459 1.67635 A60 1.82101 0.00046 0.00000 0.00512 0.00512 1.82612 A61 3.26571 -0.00082 0.00000 0.00581 0.00581 3.27153 A62 3.09892 -0.00046 0.00000 -0.01399 -0.01399 3.08493 D1 -3.12493 -0.00010 0.00000 -0.02589 -0.02589 3.13237 D2 -1.05157 -0.00013 0.00000 -0.02616 -0.02616 -1.07773 D3 1.08507 -0.00005 0.00000 -0.02492 -0.02492 1.06015 D4 -0.01450 0.00008 0.00000 0.01613 0.01614 0.00163 D5 3.12647 0.00008 0.00000 0.01342 0.01342 3.13988 D6 -3.13498 -0.00001 0.00000 -0.00321 -0.00321 -3.13819 D7 0.01001 -0.00003 0.00000 -0.00292 -0.00292 0.00709 D8 0.00725 -0.00001 0.00000 -0.00041 -0.00041 0.00685 D9 -3.13094 -0.00003 0.00000 -0.00012 -0.00012 -3.13106 D10 3.13954 -0.00001 0.00000 0.00212 0.00212 -3.14152 D11 -0.00355 0.00001 0.00000 0.00338 0.00338 -0.00017 D12 -0.00264 -0.00000 0.00000 -0.00045 -0.00045 -0.00309 D13 3.13746 0.00001 0.00000 0.00081 0.00081 3.13827 D14 -0.00000 -0.00003 0.00000 -0.00106 -0.00106 -0.00106 D15 -3.12738 -0.00006 0.00000 0.00147 0.00148 -3.12590 D16 3.13826 -0.00001 0.00000 -0.00135 -0.00135 3.13691 D17 0.01087 -0.00004 0.00000 0.00119 0.00119 0.01207 D18 3.11709 0.00007 0.00000 0.01083 0.01084 3.12793 D19 -0.01148 0.00007 0.00000 0.00324 0.00324 -0.00823 D20 -0.03899 0.00010 0.00000 0.00828 0.00829 -0.03071 D21 3.11563 0.00010 0.00000 0.00069 0.00069 3.11632 D22 -0.43107 0.00018 0.00000 0.01628 0.01630 -0.41478 D23 3.10883 0.00025 0.00000 0.01046 0.01049 3.11932 D24 1.64813 -0.00011 0.00000 0.00249 0.00245 1.65059 D25 2.69725 0.00018 0.00000 0.02402 0.02404 2.72129 D26 -0.04603 0.00025 0.00000 0.01820 0.01823 -0.02780 D27 -1.50672 -0.00012 0.00000 0.01023 0.01019 -1.49653 D28 0.01622 -0.00008 0.00000 -0.00413 -0.00412 0.01209 D29 -3.13089 -0.00003 0.00000 -0.00086 -0.00086 -3.13176 D30 -3.11291 -0.00008 0.00000 -0.01140 -0.01140 -3.12431 D31 0.02316 -0.00003 0.00000 -0.00813 -0.00813 0.01503 D32 -2.99997 -0.00006 0.00000 0.00268 0.00271 -2.99726 D33 0.23002 -0.00004 0.00000 -0.00939 -0.00934 0.22067 D34 -1.30571 -0.00022 0.00000 0.01305 0.01308 -1.29263 D35 -0.27538 0.00015 0.00000 0.01443 0.01442 -0.26096 D36 2.95461 0.00016 0.00000 0.00236 0.00237 2.95698 D37 1.41888 -0.00001 0.00000 0.02480 0.02479 1.44367 D38 1.31951 0.00024 0.00000 0.01093 0.01090 1.33041 D39 -1.73369 0.00026 0.00000 -0.00114 -0.00116 -1.73484 D40 3.01377 0.00008 0.00000 0.02130 0.02127 3.03504 D41 -2.70492 0.00065 0.00000 0.06581 0.06584 -2.63908 D42 -0.44378 -0.00025 0.00000 0.04950 0.04949 -0.39429 D43 1.60703 -0.00046 0.00000 0.04421 0.04420 1.65123 D44 -0.03380 0.00021 0.00000 -0.01019 -0.01020 -0.04400 D45 3.11366 0.00018 0.00000 -0.01336 -0.01337 3.10030 D46 3.02214 0.00018 0.00000 0.00127 0.00128 3.02342 D47 -0.11357 0.00015 0.00000 -0.00190 -0.00189 -0.11547 D48 -1.64989 0.00008 0.00000 -0.01106 -0.01106 -1.66095 D49 1.49758 0.00005 0.00000 -0.01423 -0.01423 1.48335 D50 -2.40608 0.00006 0.00000 0.43007 0.43011 -1.97598 D51 -0.21464 -0.00024 0.00000 0.43001 0.43004 0.21539 D52 1.80092 0.00016 0.00000 0.43190 0.43184 2.23276 D53 3.13344 -0.00001 0.00000 -0.00406 -0.00405 3.12939 D54 -0.02048 0.00002 0.00000 -0.00360 -0.00360 -0.02408 D55 -0.01388 0.00002 0.00000 -0.00096 -0.00096 -0.01484 D56 3.11538 0.00005 0.00000 -0.00050 -0.00050 3.11488 D57 -3.13357 -0.00002 0.00000 0.00202 0.00202 -3.13155 D58 0.00470 0.00000 0.00000 0.00184 0.00185 0.00655 D59 0.01348 -0.00005 0.00000 -0.00093 -0.00093 0.01256 D60 -3.13143 -0.00002 0.00000 -0.00110 -0.00110 -3.13252 D61 0.00486 -0.00001 0.00000 0.00357 0.00357 0.00844 D62 3.13903 0.00001 0.00000 0.00044 0.00044 3.13947 D63 -3.12454 -0.00004 0.00000 0.00313 0.00313 -3.12141 D64 0.00963 -0.00002 0.00000 -0.00001 -0.00001 0.00962 D65 0.00528 0.00003 0.00000 -0.00433 -0.00433 0.00094 D66 3.14024 -0.00001 0.00000 -0.00387 -0.00387 3.13637 D67 -3.12899 0.00001 0.00000 -0.00124 -0.00124 -3.13023 D68 0.00597 -0.00003 0.00000 -0.00077 -0.00077 0.00520 D69 -0.00570 -0.00005 0.00000 0.00248 0.00248 -0.00322 D70 3.13434 0.00000 0.00000 0.00318 0.00319 3.13753 D71 -3.14066 -0.00001 0.00000 0.00204 0.00204 -3.13863 D72 -0.00062 0.00004 0.00000 0.00274 0.00274 0.00212 D73 3.12277 0.00188 0.00000 0.03544 0.03543 -3.12499 D74 0.01415 -0.00179 0.00000 -0.02886 -0.02885 -0.01470 D75 -0.02544 0.00184 0.00000 0.03589 0.03588 0.01044 D76 -3.13406 -0.00182 0.00000 -0.02840 -0.02840 3.12073 D77 -0.00401 0.00006 0.00000 0.00015 0.00015 -0.00386 D78 3.14092 0.00004 0.00000 0.00032 0.00032 3.14124 D79 3.13916 0.00001 0.00000 -0.00056 -0.00056 3.13859 D80 0.00090 -0.00001 0.00000 -0.00039 -0.00039 0.00051 D81 -0.00942 0.00005 0.00000 0.00280 0.00280 -0.00662 D82 3.13370 0.00003 0.00000 0.00151 0.00151 3.13522 D83 3.13769 -0.00000 0.00000 -0.00046 -0.00046 3.13723 D84 -0.00238 -0.00002 0.00000 -0.00174 -0.00174 -0.00412 Item Value Threshold Converged? Maximum Force 0.002877 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.498902 0.001800 NO RMS Displacement 0.051658 0.001200 NO Predicted change in Energy=-4.488391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.061072 -0.922685 -0.299027 2 8 0 -6.342634 0.029515 0.481793 3 6 0 -4.995339 0.124287 0.310970 4 6 0 -4.254364 -0.650791 -0.585524 5 6 0 -2.878758 -0.473493 -0.676021 6 6 0 -2.202711 0.467022 0.108725 7 6 0 -0.751512 0.671479 0.053715 8 6 0 0.130867 -0.297474 -0.377865 9 6 0 1.549616 -0.215848 -0.296480 10 6 0 2.247116 0.918800 0.203471 11 6 0 3.619064 0.947064 0.276373 12 6 0 4.366775 -0.158223 -0.158063 13 6 0 3.714866 -1.291959 -0.667954 14 6 0 2.343354 -1.312011 -0.734399 15 1 0 1.845656 -2.190077 -1.129360 16 1 0 4.298590 -2.136872 -1.003651 17 7 0 5.787742 -0.123098 -0.087087 18 8 0 6.441097 -1.103364 -0.492369 19 8 0 6.342231 0.902829 0.348171 20 1 0 4.133148 1.818042 0.657058 21 1 0 1.693520 1.789847 0.526601 22 1 0 -0.260547 -1.173519 -0.884132 23 1 0 -0.379174 1.448735 0.703996 24 6 0 -2.970991 1.240944 0.993050 25 6 0 -4.340201 1.075364 1.100022 26 1 0 -4.921372 1.674605 1.790355 27 1 0 -2.478092 1.985089 1.608472 28 1 0 -2.331065 -1.076747 -1.389318 29 1 0 -4.734941 -1.386424 -1.214741 30 1 0 -8.100615 -0.830916 0.005783 31 1 0 -6.973697 -0.705354 -1.366304 32 1 0 -6.711869 -1.939000 -0.100980 33 8 0 -0.784289 2.338811 -1.405137 34 1 0 0.082942 2.156713 -1.787151 35 1 0 -0.228538 -1.397915 1.646040 36 8 0 -0.248827 -1.901692 2.480100 37 1 0 0.633752 -1.794602 2.850488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425664 0.000000 3 C 2.394890 1.361384 0.000000 4 C 2.834364 2.441895 1.397674 0.000000 5 C 4.223228 3.686732 2.410687 1.389934 0.000000 6 C 5.069637 4.179659 2.820840 2.437369 1.399083 7 C 6.517387 5.644113 4.286685 3.798288 2.523618 8 C 7.219494 6.538513 5.189447 4.404339 3.029475 9 C 8.639651 7.934325 6.581878 5.827427 4.452070 10 C 9.501891 8.640144 7.286697 6.734639 5.383917 11 C 10.857824 10.005974 8.653675 8.080029 6.719131 12 C 11.454255 10.730149 9.378112 8.645773 7.270861 13 C 10.788574 10.208894 8.878723 7.995406 6.644233 14 C 9.422545 8.872722 7.550640 6.632440 5.289326 15 H 9.034686 8.635421 7.364105 6.314698 5.047005 16 H 11.446077 10.960631 9.654957 8.691162 7.374855 17 N 12.875414 12.144667 10.793261 10.068306 8.693551 18 O 13.504762 12.870749 11.530158 10.705437 9.342920 19 O 13.542522 12.715594 11.364330 10.750504 9.379225 20 H 11.564438 10.628807 9.290740 8.831166 7.496335 21 H 9.202302 8.226819 6.896479 6.524635 5.241634 22 H 6.830257 6.348608 5.052803 4.038933 2.718156 23 H 7.160827 6.134037 4.818465 4.592163 3.441994 24 C 4.804115 3.618967 2.410424 2.778058 2.394494 25 C 3.654132 2.342167 1.398698 2.414135 2.772924 26 H 3.961029 2.537448 2.144187 3.390747 3.856113 27 H 5.753034 4.475305 3.388602 3.862204 3.379951 28 H 4.856484 4.562627 3.381098 2.127582 1.082901 29 H 2.542533 2.732725 2.162834 1.080751 2.137540 30 H 1.087189 2.014304 3.263172 3.895604 5.278295 31 H 1.092679 2.086561 2.723133 2.829729 4.159180 32 H 1.092732 2.085908 2.715388 2.816664 4.143806 33 O 7.159528 6.307817 5.057874 4.653054 3.581545 34 H 7.920489 7.138705 5.858481 5.304546 4.113910 35 H 7.119877 6.385546 5.178986 4.663190 3.642827 36 O 7.422176 6.697558 5.598133 5.196839 4.349413 37 H 8.360024 7.589999 6.466680 6.083433 5.149691 6 7 8 9 10 6 C 0.000000 7 C 1.466563 0.000000 8 C 2.503360 1.379755 0.000000 9 C 3.835422 2.491019 1.423424 0.000000 10 C 4.473705 3.012534 2.509140 1.422633 0.000000 11 C 5.843938 4.384913 3.760907 2.441954 1.374175 12 C 6.604564 5.189424 4.243892 2.821146 2.404921 13 C 6.222135 4.931980 3.730711 2.446286 2.793050 14 C 4.954041 3.759462 2.459980 1.422451 2.421854 15 H 4.998231 4.041466 2.662178 2.163078 3.406277 16 H 7.091161 5.874384 4.598360 3.427431 3.873348 17 N 8.014607 6.588856 5.667027 4.244309 3.702163 18 O 8.805842 7.428452 6.362513 4.975203 4.707741 19 O 8.559398 7.103620 6.367802 4.963484 4.097702 20 H 6.501464 5.053566 4.643783 3.423533 2.138105 21 H 4.135832 2.729936 2.759864 2.172783 1.081483 22 H 2.729312 2.127115 1.084881 2.130530 3.442245 23 H 2.154853 1.079642 2.116556 2.737155 2.725574 24 C 1.404008 2.476434 3.723930 4.921485 5.287328 25 C 2.433436 3.759863 4.905026 6.189296 6.649891 26 H 3.417199 4.627084 5.840838 7.057080 7.380830 27 H 2.151651 2.669067 3.995284 4.969446 5.043668 28 H 2.154955 2.762902 2.773340 4.122514 5.242034 29 H 3.405732 4.659576 5.055913 6.458258 7.488290 30 H 6.039909 7.501253 8.257665 9.674535 10.496481 31 H 5.129569 6.528989 7.184581 8.604127 9.493442 32 H 5.115215 6.508793 7.042323 8.441541 9.408672 33 O 2.794154 2.215698 2.973684 3.633526 3.713955 34 H 3.416667 2.508191 2.830445 3.162638 3.190400 35 H 3.120687 2.662967 2.331595 2.886607 3.684703 36 O 3.879676 3.572288 3.299340 3.712931 4.400902 37 H 4.547277 3.977745 3.593960 3.637949 4.119732 11 12 13 14 15 11 C 0.000000 12 C 1.403377 0.000000 13 C 2.431903 1.403684 0.000000 14 C 2.784334 2.399504 1.373267 0.000000 15 H 3.868166 3.380516 2.124490 1.083834 0.000000 16 H 3.407474 2.152840 1.080419 2.139122 2.456729 17 N 2.445509 1.423172 2.449583 3.700856 4.571518 18 O 3.571987 2.303880 2.738381 4.110184 4.764953 19 O 2.724472 2.298811 3.571085 4.697711 5.654056 20 H 1.080650 2.150495 3.406276 3.864808 4.948628 21 H 2.116747 3.377875 3.874317 3.410855 4.313368 22 H 4.571108 4.792715 3.983049 2.611877 2.351514 23 H 4.052215 5.084240 5.114178 4.135560 4.642415 24 C 6.635421 7.558144 7.339974 6.143608 6.283042 25 C 8.002796 8.883465 8.579864 7.330386 7.341531 26 H 8.704051 9.665675 9.456659 8.250485 8.321849 27 H 6.326713 7.386924 7.367081 6.293350 6.604736 28 H 6.501874 6.871735 6.092616 4.725935 4.330367 29 H 8.801021 9.244797 8.468007 7.094965 6.630038 30 H 11.856867 12.486600 11.843651 10.481212 10.102682 31 H 10.845988 11.417771 10.727403 9.358139 8.946593 32 H 10.733123 11.220997 10.462167 9.098978 8.622752 33 O 4.914667 5.858654 5.828235 4.853920 5.244376 34 H 4.269139 5.134597 5.131941 4.271978 4.736500 35 H 4.709454 5.090042 4.573427 3.505495 3.554244 36 O 5.285111 5.594941 5.098321 4.171346 4.183088 37 H 4.801550 5.066021 4.703759 4.000881 4.179032 16 17 18 19 20 16 H 0.000000 17 N 2.667011 0.000000 18 O 2.433081 1.245812 0.000000 19 O 3.904315 1.244763 2.177405 0.000000 20 H 4.292629 2.656964 3.896463 2.411032 0.000000 21 H 4.954512 4.560551 5.652297 4.735943 2.443276 22 H 4.661338 6.190353 6.713452 7.030396 5.534370 23 H 6.136295 6.413059 7.379742 6.752919 4.527653 24 C 8.260948 8.929877 9.812729 9.341643 7.135455 25 C 9.453709 10.267461 11.113908 10.710247 8.517360 26 H 10.360576 11.020056 11.917787 11.381752 9.126295 27 H 8.350879 8.697321 9.669747 8.975397 6.681436 28 H 6.724948 8.277698 8.817939 9.064417 7.372483 29 H 9.067106 10.658070 11.202936 11.418717 9.613283 30 H 12.508588 13.906692 14.552792 14.550563 12.534196 31 H 11.368607 12.838604 13.449122 13.521820 11.568211 32 H 11.049171 12.630834 13.185295 13.367395 11.502364 33 O 6.784437 7.140717 8.055304 7.478196 5.357707 34 H 6.067985 6.374363 7.261591 6.731309 4.742681 35 H 5.297340 6.389407 7.010249 7.081871 5.508609 36 O 5.733309 6.796617 7.363965 7.473453 6.030058 37 H 5.329407 6.163350 6.736301 6.791499 5.487085 21 22 23 24 25 21 H 0.000000 22 H 3.819697 0.000000 23 H 2.108053 3.067969 0.000000 24 C 4.719802 4.086557 2.616150 0.000000 25 C 6.102875 5.063390 3.998246 1.383328 0.000000 26 H 6.735514 6.081774 4.675762 2.151219 1.083240 27 H 4.314037 4.594277 2.347597 1.084179 2.133909 28 H 5.299565 2.133453 3.817054 3.384801 3.855519 29 H 7.378758 4.491640 5.540070 3.858617 3.402110 30 H 10.152080 7.897847 8.081148 5.619639 4.355683 31 H 9.215734 6.746706 7.239749 5.037488 4.023559 32 H 9.216763 6.543611 7.226877 5.030221 4.019156 33 O 3.189436 3.589180 2.324821 3.426117 4.529529 34 H 2.842886 3.467546 2.630703 4.230207 5.391593 35 H 3.887066 2.540305 3.002258 3.861479 4.829183 36 O 4.606119 3.442155 3.794324 4.415615 5.244695 37 H 4.401345 3.890103 4.019040 5.065450 6.003419 26 27 28 29 30 26 H 0.000000 27 H 2.469635 0.000000 28 H 4.938618 4.287564 0.000000 29 H 4.293630 4.942772 2.430020 0.000000 30 H 4.423790 6.489318 5.940913 3.622986 0.000000 31 H 4.454295 6.024802 4.657520 2.344964 1.779981 32 H 4.454343 6.020429 4.647014 2.335391 1.779849 33 O 5.269516 3.475044 3.749507 5.433349 8.097314 34 H 6.170424 4.256596 4.054746 6.007784 8.894444 35 H 5.611051 4.062834 3.706368 5.337777 8.061111 36 O 5.924384 4.564693 4.470866 5.834601 8.301770 37 H 6.634658 5.050964 5.223161 6.746522 9.236352 31 32 33 34 35 31 H 0.000000 32 H 1.786472 0.000000 33 O 6.897624 7.425409 0.000000 34 H 7.626578 8.110949 0.964978 0.000000 35 H 7.419637 6.736351 4.856095 4.951687 0.000000 36 O 7.839000 6.959474 5.776127 5.898318 0.974607 37 H 8.765904 7.917712 6.099695 6.117514 1.533493 36 37 36 O 0.000000 37 H 0.963120 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.974532 -0.881930 -0.712920 2 8 0 -6.289679 -0.087739 0.252871 3 6 0 -4.939558 0.047329 0.141981 4 6 0 -4.164764 -0.540419 -0.861880 5 6 0 -2.789571 -0.339142 -0.877628 6 6 0 -2.147048 0.442523 0.088602 7 6 0 -0.697603 0.664380 0.114976 8 6 0 0.208384 -0.199925 -0.464582 9 6 0 1.623254 -0.124530 -0.328219 10 6 0 2.292479 0.901377 0.395338 11 6 0 3.661477 0.925602 0.512024 12 6 0 4.434664 -0.073074 -0.099770 13 6 0 3.811267 -1.095884 -0.831594 14 6 0 2.442426 -1.113251 -0.940389 15 1 0 1.966808 -1.905342 -1.507026 16 1 0 4.414558 -1.858536 -1.302451 17 7 0 5.852623 -0.041385 0.017731 18 8 0 6.529119 -0.923425 -0.544770 19 8 0 6.382037 0.888805 0.653263 20 1 0 4.153950 1.713530 1.063790 21 1 0 1.719312 1.692278 0.859622 22 1 0 -0.158005 -0.968377 -1.137046 23 1 0 -0.352934 1.308655 0.909797 24 6 0 -2.948790 1.031216 1.079505 25 6 0 -4.318185 0.838408 1.113809 26 1 0 -4.925424 1.293277 1.886960 27 1 0 -2.482248 1.650393 1.837398 28 1 0 -2.215121 -0.793895 -1.675051 29 1 0 -4.618723 -1.148559 -1.631367 30 1 0 -8.023040 -0.856620 -0.426616 31 1 0 -6.861010 -0.467703 -1.717647 32 1 0 -6.617957 -1.914747 -0.698593 33 8 0 -0.711963 2.575384 -1.006264 34 1 0 0.167550 2.474552 -1.390285 35 1 0 -0.191782 -1.662949 1.306226 36 8 0 -0.228287 -2.314311 2.030280 37 1 0 0.642492 -2.272051 2.439621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8990277 0.0967129 0.0941254 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1528.5303678445 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.03D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.78D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 0.004813 0.000436 0.000445 Ang= 0.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27000000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1967 860. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1216. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1877 1515. Error on total polarization charges = 0.02499 SCF Done: E(RB3LYP) = -1012.42238679 A.U. after 14 cycles NFock= 14 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 -0.000911670 -0.001001494 -0.000565822 2 8 0.000294862 0.000977677 0.000815453 3 6 0.000684810 0.000152559 -0.000090807 4 6 -0.000020483 0.000136636 0.000212283 5 6 0.000397574 0.000215258 -0.000059065 6 6 0.000476031 0.001453032 -0.000002486 7 6 -0.001688955 0.000154831 -0.000246988 8 6 -0.001049653 -0.001946999 -0.000714713 9 6 0.002879171 -0.000073131 0.000329921 10 6 0.000589849 0.000047348 0.000258192 11 6 -0.000558787 0.000065126 0.000019447 12 6 0.000104513 -0.000912974 0.000999340 13 6 0.000380618 0.000062142 0.000188965 14 6 0.000054898 0.000034065 -0.000237628 15 1 -0.000016803 0.000009228 -0.000004298 16 1 0.000082902 -0.000055965 -0.000027348 17 7 -0.000125818 0.001636834 -0.004718606 18 8 -0.000814860 -0.000222407 0.001799167 19 8 0.000930016 -0.000549735 0.001726641 20 1 -0.000112576 -0.000080813 -0.000015468 21 1 -0.000023898 0.000001075 0.000006068 22 1 0.000111161 -0.000012218 -0.000057133 23 1 -0.001173688 0.000002454 0.000128833 24 6 -0.000138049 -0.000068268 -0.000123290 25 6 0.000018060 -0.000008246 0.000215325 26 1 -0.000038972 -0.000001077 -0.000008473 27 1 -0.000110093 0.000042610 0.000061450 28 1 -0.000232367 -0.000126291 0.000055925 29 1 0.000044486 0.000031315 -0.000032865 30 1 -0.000111000 -0.000076393 -0.000098734 31 1 0.000053512 0.000021021 -0.000042007 32 1 -0.000057947 -0.000049950 -0.000039330 33 8 -0.000577430 0.000136788 0.000071130 34 1 0.000329793 -0.000038907 0.000032914 35 1 0.000958572 -0.000872881 0.002384838 36 8 -0.001912443 0.000684837 -0.002467782 37 1 0.001284665 0.000232917 0.000246952 ------------------------------------------------------------------- Cartesian Forces: Max 0.004718606 RMS 0.000854668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003374481 RMS 0.000591963 Search for a saddle point. Step number 63 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 48 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 --- -0.06534 -0.00049 0.00108 0.00289 0.00360 Eigenvalues --- 0.00486 0.00515 0.00639 0.01012 0.01135 Eigenvalues --- 0.01422 0.01526 0.01615 0.01679 0.01719 Eigenvalues --- 0.01725 0.01855 0.01984 0.02087 0.02105 Eigenvalues --- 0.02175 0.02216 0.02348 0.02479 0.02597 Eigenvalues --- 0.02651 0.02693 0.02710 0.02720 0.02905 Eigenvalues --- 0.03701 0.03837 0.04637 0.05666 0.06255 Eigenvalues --- 0.07054 0.07725 0.08412 0.08494 0.09169 Eigenvalues --- 0.10403 0.10671 0.10885 0.11135 0.11204 Eigenvalues --- 0.11488 0.11760 0.11809 0.12098 0.12624 Eigenvalues --- 0.13138 0.13925 0.14774 0.15521 0.15615 Eigenvalues --- 0.16345 0.16754 0.17079 0.17336 0.17991 Eigenvalues --- 0.18855 0.19160 0.19318 0.19834 0.21506 Eigenvalues --- 0.23201 0.24044 0.26801 0.27144 0.27816 Eigenvalues --- 0.28701 0.29152 0.29529 0.32064 0.32973 Eigenvalues --- 0.33092 0.33396 0.33483 0.33860 0.33865 Eigenvalues --- 0.34659 0.34758 0.34922 0.34988 0.35146 Eigenvalues --- 0.35546 0.35805 0.36052 0.36675 0.38223 Eigenvalues --- 0.38813 0.39253 0.40792 0.41184 0.41810 Eigenvalues --- 0.42945 0.43135 0.43492 0.43601 0.44801 Eigenvalues --- 0.45866 0.47009 0.48133 0.48758 0.54080 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84893 -0.20025 -0.18442 0.14899 0.12218 R14 D23 D36 D24 D35 1 -0.12069 -0.11926 0.11788 0.10360 0.10255 RFO step: Lambda0=1.966407672D-06 Lambda=-5.00515325D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03795860 RMS(Int)= 0.03114856 Iteration 2 RMS(Cart)= 0.02563953 RMS(Int)= 0.00606335 Iteration 3 RMS(Cart)= 0.00618654 RMS(Int)= 0.00017646 Iteration 4 RMS(Cart)= 0.00015332 RMS(Int)= 0.00007038 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69411 0.00167 0.00000 0.01017 0.01017 2.70428 R2 2.05449 0.00007 0.00000 0.00003 0.00003 2.05451 R3 2.06486 0.00004 0.00000 -0.00023 -0.00023 2.06463 R4 2.06496 0.00003 0.00000 -0.00026 -0.00026 2.06470 R5 2.57264 0.00075 0.00000 0.00333 0.00333 2.57597 R6 2.64122 -0.00002 0.00000 -0.00047 -0.00047 2.64075 R7 2.64316 -0.00016 0.00000 -0.00030 -0.00030 2.64286 R8 2.62660 0.00013 0.00000 0.00045 0.00045 2.62705 R9 2.04232 -0.00002 0.00000 -0.00000 -0.00000 2.04232 R10 2.64388 -0.00018 0.00000 -0.00053 -0.00053 2.64335 R11 2.04639 -0.00008 0.00000 -0.00018 -0.00018 2.04621 R12 2.77140 -0.00056 0.00000 -0.00498 -0.00498 2.76642 R13 2.65319 0.00026 0.00000 0.00081 0.00081 2.65400 R14 2.60736 0.00320 0.00000 0.01154 0.01154 2.61889 R15 2.04023 -0.00033 0.00000 -0.00117 -0.00117 2.03906 R16 4.18706 0.00001 0.00000 -0.00768 -0.00768 4.17938 R17 2.68988 0.00337 0.00000 0.01807 0.01807 2.70795 R18 2.05013 -0.00000 0.00000 -0.00002 -0.00002 2.05011 R19 4.40608 0.00007 0.00000 0.01600 0.01600 4.42208 R20 2.68839 0.00028 0.00000 0.00077 0.00077 2.68915 R21 2.68804 0.00013 0.00000 -0.00028 -0.00028 2.68777 R22 2.59681 -0.00022 0.00000 -0.00105 -0.00105 2.59576 R23 2.04371 0.00002 0.00000 -0.00001 -0.00001 2.04370 R24 2.65200 0.00025 0.00000 0.00083 0.00083 2.65282 R25 2.04213 -0.00012 0.00000 -0.00022 -0.00022 2.04191 R26 2.65258 -0.00025 0.00000 -0.00073 -0.00073 2.65185 R27 2.68941 -0.00005 0.00000 0.00078 0.00078 2.69019 R28 2.59510 0.00011 0.00000 0.00072 0.00072 2.59582 R29 2.04170 0.00009 0.00000 0.00018 0.00018 2.04188 R30 2.04815 -0.00000 0.00000 0.00001 0.00001 2.04816 R31 2.35424 -0.00084 0.00000 -0.00222 -0.00222 2.35203 R32 2.35226 0.00057 0.00000 0.00150 0.00150 2.35376 R33 2.61411 -0.00007 0.00000 -0.00023 -0.00023 2.61388 R34 2.04880 0.00001 0.00000 -0.00005 -0.00005 2.04875 R35 2.04703 0.00001 0.00000 -0.00000 -0.00000 2.04703 R36 1.82354 0.00029 0.00000 0.00070 0.00070 1.82424 R37 1.84174 -0.00236 0.00000 -0.00907 -0.00908 1.83266 R38 1.82003 0.00130 0.00000 0.00536 0.00536 1.82539 A1 1.84618 0.00023 0.00000 0.00030 0.00030 1.84648 A2 1.94101 -0.00012 0.00000 -0.00242 -0.00242 1.93859 A3 1.94002 0.00009 0.00000 -0.00078 -0.00078 1.93924 A4 1.91083 -0.00006 0.00000 0.00124 0.00124 1.91207 A5 1.91055 -0.00009 0.00000 0.00077 0.00077 1.91133 A6 1.91395 -0.00005 0.00000 0.00093 0.00093 1.91488 A7 2.06745 0.00037 0.00000 0.00040 0.00040 2.06786 A8 2.17310 0.00013 0.00000 0.00080 0.00080 2.17389 A9 2.02650 -0.00005 0.00000 -0.00055 -0.00055 2.02595 A10 2.08358 -0.00008 0.00000 -0.00024 -0.00024 2.08334 A11 2.08945 0.00023 0.00000 0.00102 0.00102 2.09047 A12 2.11199 -0.00007 0.00000 0.00003 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0.00000 -0.02018 -0.02017 1.51896 A32 2.15857 0.00030 0.00000 0.00128 0.00128 2.15985 A33 2.08792 -0.00010 0.00000 -0.00167 -0.00168 2.08625 A34 2.03670 -0.00020 0.00000 0.00038 0.00038 2.03708 A35 2.12297 0.00008 0.00000 -0.00029 -0.00029 2.12269 A36 2.09025 -0.00006 0.00000 0.00071 0.00071 2.09096 A37 2.06990 -0.00002 0.00000 -0.00043 -0.00043 2.06947 A38 2.09360 0.00004 0.00000 0.00018 0.00018 2.09377 A39 2.10623 -0.00009 0.00000 -0.00074 -0.00074 2.10549 A40 2.08331 0.00004 0.00000 0.00058 0.00058 2.08389 A41 2.09570 -0.00004 0.00000 0.00005 0.00005 2.09576 A42 2.09104 0.00095 0.00000 0.00510 0.00510 2.09614 A43 2.09643 -0.00091 0.00000 -0.00516 -0.00515 2.09127 A44 2.08656 0.00005 0.00000 0.00008 0.00007 2.08664 A45 2.08699 -0.00007 0.00000 -0.00025 -0.00025 2.08674 A46 2.10963 0.00001 0.00000 0.00018 0.00018 2.10980 A47 2.13075 0.00007 0.00000 -0.00039 -0.00039 2.13036 A48 2.07175 -0.00005 0.00000 0.00006 0.00006 2.07182 A49 2.08068 -0.00002 0.00000 0.00033 0.00033 2.08101 A50 2.08058 -0.00119 0.00000 -0.00561 -0.00608 2.07449 A51 2.07436 0.00162 0.00000 0.00633 0.00587 2.08023 A52 2.12781 -0.00033 0.00000 0.00085 0.00039 2.12820 A53 2.12274 0.00023 0.00000 0.00104 0.00103 2.12378 A54 2.07956 0.00002 0.00000 0.00047 0.00047 2.08003 A55 2.08088 -0.00025 0.00000 -0.00152 -0.00152 2.07935 A56 2.09599 -0.00010 0.00000 -0.00066 -0.00066 2.09532 A57 2.07644 0.00001 0.00000 0.00022 0.00022 2.07666 A58 2.11076 0.00009 0.00000 0.00044 0.00044 2.11120 A59 1.67635 -0.00016 0.00000 -0.01155 -0.01155 1.66480 A60 1.82612 -0.00051 0.00000 -0.00793 -0.00793 1.81819 A61 3.27153 -0.00078 0.00000 -0.02828 -0.02828 3.24325 A62 3.08493 -0.00041 0.00000 -0.02612 -0.02611 3.05881 D1 3.13237 0.00008 0.00000 0.01323 0.01323 -3.13759 D2 -1.07773 0.00008 0.00000 0.01360 0.01359 -1.06414 D3 1.06015 0.00000 0.00000 0.01254 0.01254 1.07269 D4 0.00163 0.00009 0.00000 -0.02302 -0.02302 -0.02138 D5 3.13988 0.00012 0.00000 -0.01959 -0.01959 3.12029 D6 -3.13819 0.00005 0.00000 0.00582 0.00581 -3.13237 D7 0.00709 0.00002 0.00000 0.00587 0.00587 0.01296 D8 0.00685 0.00001 0.00000 0.00229 0.00229 0.00913 D9 -3.13106 -0.00001 0.00000 0.00234 0.00235 -3.12871 D10 -3.14152 -0.00004 0.00000 -0.00530 -0.00530 3.13636 D11 -0.00017 -0.00003 0.00000 -0.00539 -0.00539 -0.00556 D12 -0.00309 -0.00001 0.00000 -0.00206 -0.00206 -0.00515 D13 3.13827 0.00000 0.00000 -0.00215 -0.00215 3.13611 D14 -0.00106 0.00001 0.00000 0.00216 0.00216 0.00110 D15 -3.12590 -0.00009 0.00000 -0.00237 -0.00236 -3.12826 D16 3.13691 0.00004 0.00000 0.00211 0.00211 3.13902 D17 0.01207 -0.00007 0.00000 -0.00242 -0.00241 0.00965 D18 3.12793 -0.00015 0.00000 -0.01441 -0.01440 3.11353 D19 -0.00823 -0.00004 0.00000 -0.00658 -0.00658 -0.01481 D20 -0.03071 -0.00005 0.00000 -0.00983 -0.00982 -0.04053 D21 3.11632 0.00006 0.00000 -0.00201 -0.00200 3.11431 D22 -0.41478 0.00008 0.00000 -0.02315 -0.02315 -0.43792 D23 3.11932 -0.00013 0.00000 -0.00888 -0.00895 3.11037 D24 1.65059 0.00029 0.00000 -0.00239 -0.00231 1.64828 D25 2.72129 -0.00004 0.00000 -0.03112 -0.03113 2.69016 D26 -0.02780 -0.00025 0.00000 -0.01685 -0.01692 -0.04473 D27 -1.49653 0.00018 0.00000 -0.01036 -0.01029 -1.50682 D28 0.01209 0.00005 0.00000 0.00681 0.00681 0.01891 D29 -3.13176 -0.00001 0.00000 0.00204 0.00204 -3.12972 D30 -3.12431 0.00016 0.00000 0.01431 0.01433 -3.10998 D31 0.01503 0.00009 0.00000 0.00954 0.00955 0.02458 D32 -2.99726 0.00005 0.00000 0.00815 0.00820 -2.98906 D33 0.22067 0.00015 0.00000 0.01732 0.01737 0.23805 D34 -1.29263 -0.00009 0.00000 0.03385 0.03390 -1.25873 D35 -0.26096 -0.00008 0.00000 -0.01325 -0.01328 -0.27423 D36 2.95698 0.00002 0.00000 -0.00408 -0.00411 2.95287 D37 1.44367 -0.00022 0.00000 0.01245 0.01242 1.45609 D38 1.33041 0.00006 0.00000 -0.01579 -0.01582 1.31459 D39 -1.73484 0.00016 0.00000 -0.00662 -0.00665 -1.74149 D40 3.03504 -0.00008 0.00000 0.00991 0.00988 3.04492 D41 -2.63908 -0.00111 0.00000 0.03099 0.03098 -2.60809 D42 -0.39429 0.00039 0.00000 0.05434 0.05434 -0.33995 D43 1.65123 0.00048 0.00000 0.05871 0.05872 1.70995 D44 -0.04400 0.00021 0.00000 0.01199 0.01199 -0.03202 D45 3.10030 0.00027 0.00000 0.01495 0.01495 3.11524 D46 3.02342 0.00012 0.00000 0.00313 0.00313 3.02655 D47 -0.11547 0.00017 0.00000 0.00609 0.00609 -0.10938 D48 -1.66095 -0.00001 0.00000 -0.01279 -0.01279 -1.67374 D49 1.48335 0.00004 0.00000 -0.00983 -0.00983 1.47352 D50 -1.97598 -0.00020 0.00000 0.43876 0.43857 -1.53741 D51 0.21539 0.00016 0.00000 0.44174 0.44200 0.65739 D52 2.23276 -0.00009 0.00000 0.43829 0.43822 2.67098 D53 3.12939 0.00008 0.00000 0.00444 0.00444 3.13383 D54 -0.02408 0.00005 0.00000 0.00321 0.00322 -0.02086 D55 -0.01484 0.00003 0.00000 0.00155 0.00155 -0.01328 D56 3.11488 -0.00001 0.00000 0.00033 0.00033 3.11521 D57 -3.13155 -0.00005 0.00000 -0.00344 -0.00344 -3.13499 D58 0.00655 -0.00005 0.00000 -0.00288 -0.00288 0.00367 D59 0.01256 -0.00000 0.00000 -0.00068 -0.00068 0.01188 D60 -3.13252 0.00000 0.00000 -0.00012 -0.00012 -3.13265 D61 0.00844 -0.00001 0.00000 -0.00258 -0.00258 0.00586 D62 3.13947 -0.00001 0.00000 -0.00017 -0.00017 3.13930 D63 -3.12141 0.00002 0.00000 -0.00138 -0.00137 -3.12279 D64 0.00962 0.00002 0.00000 0.00103 0.00103 0.01065 D65 0.00094 -0.00003 0.00000 0.00268 0.00268 0.00362 D66 3.13637 0.00001 0.00000 0.00229 0.00229 3.13866 D67 -3.13023 -0.00003 0.00000 0.00031 0.00031 -3.12992 D68 0.00520 0.00002 0.00000 -0.00008 -0.00008 0.00512 D69 -0.00322 0.00005 0.00000 -0.00182 -0.00182 -0.00504 D70 3.13753 0.00002 0.00000 -0.00198 -0.00198 3.13555 D71 -3.13863 0.00000 0.00000 -0.00146 -0.00146 -3.14009 D72 0.00212 -0.00003 0.00000 -0.00162 -0.00162 0.00050 D73 -3.12499 -0.00184 0.00000 -0.02802 -0.02802 3.13018 D74 -0.01470 0.00180 0.00000 0.02774 0.02773 0.01303 D75 0.01044 -0.00179 0.00000 -0.02840 -0.02839 -0.01795 D76 3.12073 0.00184 0.00000 0.02736 0.02736 -3.13510 D77 -0.00386 -0.00003 0.00000 0.00085 0.00085 -0.00301 D78 3.14124 -0.00004 0.00000 0.00028 0.00028 3.14152 D79 3.13859 0.00000 0.00000 0.00101 0.00101 3.13960 D80 0.00051 -0.00001 0.00000 0.00044 0.00044 0.00095 D81 -0.00662 -0.00003 0.00000 -0.00261 -0.00261 -0.00923 D82 3.13522 -0.00004 0.00000 -0.00252 -0.00252 3.13270 D83 3.13723 0.00004 0.00000 0.00216 0.00216 3.13939 D84 -0.00412 0.00003 0.00000 0.00225 0.00225 -0.00187 Item Value Threshold Converged? Maximum Force 0.003374 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.539478 0.001800 NO RMS Displacement 0.061860 0.001200 NO Predicted change in Energy=-3.836956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.067304 -0.922290 -0.272619 2 8 0 -6.331922 0.008665 0.527646 3 6 0 -4.987155 0.114433 0.331224 4 6 0 -4.258282 -0.644738 -0.588121 5 6 0 -2.884577 -0.462419 -0.698930 6 6 0 -2.198314 0.466622 0.090100 7 6 0 -0.748879 0.661521 0.025016 8 6 0 0.145173 -0.309705 -0.396881 9 6 0 1.572484 -0.218842 -0.307567 10 6 0 2.262067 0.917160 0.201370 11 6 0 3.633194 0.953815 0.275451 12 6 0 4.388717 -0.144835 -0.163691 13 6 0 3.745041 -1.278827 -0.682337 14 6 0 2.373407 -1.307320 -0.751063 15 1 0 1.881691 -2.185770 -1.152620 16 1 0 4.334964 -2.117488 -1.023142 17 7 0 5.810011 -0.108518 -0.091556 18 8 0 6.456570 -1.100200 -0.475817 19 8 0 6.368826 0.901074 0.377330 20 1 0 4.140575 1.825645 0.662789 21 1 0 1.703029 1.782846 0.529490 22 1 0 -0.237411 -1.187423 -0.906960 23 1 0 -0.393598 1.440450 0.681775 24 6 0 -2.956056 1.228871 0.994117 25 6 0 -4.322721 1.057798 1.121482 26 1 0 -4.894578 1.646498 1.828461 27 1 0 -2.456373 1.965806 1.612687 28 1 0 -2.348526 -1.056049 -1.428808 29 1 0 -4.746501 -1.372649 -1.220424 30 1 0 -8.102516 -0.834981 0.047883 31 1 0 -6.990923 -0.674202 -1.333892 32 1 0 -6.719039 -1.944579 -0.107093 33 8 0 -0.767969 2.337133 -1.418341 34 1 0 0.083752 2.121780 -1.818454 35 1 0 -0.248052 -1.452620 1.606868 36 8 0 -0.307344 -1.993239 2.409823 37 1 0 0.348273 -1.606344 3.004422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431045 0.000000 3 C 2.401341 1.363146 0.000000 4 C 2.840278 2.443738 1.397423 0.000000 5 C 4.229472 3.689255 2.411392 1.390174 0.000000 6 C 5.076190 4.181852 2.821314 2.436919 1.398801 7 C 6.520701 5.643512 4.284397 3.794491 2.519632 8 C 7.239512 6.550487 5.201041 4.420321 3.048596 9 C 8.668449 7.951665 6.599090 5.853027 4.480835 10 C 9.520788 8.648033 7.294687 6.751131 5.403861 11 C 10.877538 10.013015 8.661299 8.097934 6.740659 12 C 11.482889 10.744004 9.392505 8.671830 7.299873 13 C 10.825978 10.230683 8.900547 8.028955 6.679718 14 C 9.460665 8.896610 7.574338 6.666698 5.325689 15 H 9.080490 8.666157 7.394172 6.355526 5.088524 16 H 11.489278 10.986716 9.680790 8.729382 7.413915 17 N 12.904273 12.158276 10.807740 10.094782 8.722958 18 O 13.526571 12.875638 11.536269 10.725116 9.365552 19 O 13.574855 12.732949 11.383288 10.782256 9.415036 20 H 11.577681 10.629811 9.292666 8.843549 7.512807 21 H 9.213028 8.228497 6.897933 6.532951 5.253224 22 H 6.864410 6.374307 5.078189 4.069837 2.752525 23 H 7.143652 6.110438 4.793952 4.571261 3.425235 24 C 4.809831 3.619802 2.409722 2.776631 2.394156 25 C 3.660193 2.343120 1.398542 2.413612 2.773665 26 H 3.966604 2.537828 2.144181 3.390354 3.856857 27 H 5.758139 4.475220 3.387416 3.860747 3.379824 28 H 4.860199 4.563855 3.380844 2.126758 1.082805 29 H 2.547015 2.734472 2.162623 1.080749 2.137109 30 H 1.087202 2.019137 3.269119 3.901132 5.284262 31 H 1.092557 2.089477 2.722066 2.832732 4.160542 32 H 1.092594 2.089956 2.725999 2.824234 4.153332 33 O 7.184577 6.337682 5.079656 4.665095 3.582607 34 H 7.924240 7.150547 5.862138 5.293449 4.091748 35 H 7.093372 6.349295 5.151895 4.642477 3.639844 36 O 7.351156 6.621613 5.537462 5.139653 4.318551 37 H 8.136198 7.305319 6.210785 5.920422 5.047247 6 7 8 9 10 6 C 0.000000 7 C 1.463928 0.000000 8 C 2.516300 1.385859 0.000000 9 C 3.853170 2.504871 1.432986 0.000000 10 C 4.484458 3.026920 2.518797 1.423039 0.000000 11 C 5.854759 4.398946 3.770253 2.441631 1.373617 12 C 6.620217 5.203914 4.253143 2.820877 2.404942 13 C 6.242333 4.945767 3.738948 2.446227 2.793297 14 C 4.975446 3.771910 2.466923 1.422305 2.422362 15 H 5.022547 4.051394 2.665756 2.162991 3.406780 16 H 7.113414 5.887868 4.605934 3.427565 3.873683 17 N 8.031006 6.604967 5.676626 4.244463 3.704825 18 O 8.813752 7.434581 6.361198 4.965823 4.703422 19 O 8.582956 7.130444 6.387428 4.972745 4.110558 20 H 6.508182 5.066429 4.652511 3.422953 2.137065 21 H 4.140771 2.742939 2.768365 2.173583 1.081480 22 H 2.752297 2.132785 1.084869 2.138491 3.450370 23 H 2.134343 1.079021 2.125280 2.756361 2.749032 24 C 1.404436 2.476424 3.730913 4.929293 5.287194 25 C 2.434407 3.759204 4.912999 6.198825 6.650249 26 H 3.418164 4.627031 5.846193 7.061516 7.375427 27 H 2.152305 2.671590 3.998044 4.969080 5.035390 28 H 2.155962 2.760891 2.800078 4.163222 5.273386 29 H 3.404944 4.655099 5.073120 6.488000 7.508977 30 H 6.046119 7.504400 8.276358 9.701113 10.512760 31 H 5.128190 6.526400 7.206574 8.636703 9.513531 32 H 5.127351 6.515521 7.062167 8.471583 9.431063 33 O 2.796443 2.211633 2.980429 3.639306 3.717648 34 H 3.404402 2.494798 2.817226 3.158736 3.205597 35 H 3.128514 2.687503 2.340062 2.915754 3.727194 36 O 3.873990 3.595831 3.304035 3.750526 4.466492 37 H 4.390395 3.901771 3.645736 3.793828 4.229395 11 12 13 14 15 11 C 0.000000 12 C 1.403814 0.000000 13 C 2.431986 1.403299 0.000000 14 C 2.784516 2.399553 1.373650 0.000000 15 H 3.868352 3.380617 2.125038 1.083839 0.000000 16 H 3.407599 2.152418 1.080514 2.139651 2.457636 17 N 2.449852 1.423586 2.445965 3.698962 4.568646 18 O 3.571390 2.299165 2.725243 4.097668 4.750373 19 O 2.738036 2.303792 3.571989 4.702515 5.657184 20 H 1.080534 2.151148 3.406399 3.864884 4.948708 21 H 2.115979 3.377777 3.874555 3.411503 4.314085 22 H 4.578710 4.800052 3.989829 2.618215 2.355342 23 H 4.076392 5.108668 5.136497 4.154466 4.657405 24 C 6.634031 7.561302 7.348724 6.154762 6.298575 25 C 8.001448 8.887471 8.590830 7.344272 7.361182 26 H 8.695663 9.662149 9.460690 8.258486 8.336123 27 H 6.316262 7.380081 7.365617 6.295033 6.610696 28 H 6.536439 6.915293 6.143159 4.776937 4.387173 29 H 8.824362 9.277738 8.509090 7.135660 6.678225 30 H 11.873436 12.512073 11.878334 10.516957 10.146439 31 H 10.867948 11.451891 10.772697 9.403786 9.002276 32 H 10.757126 11.252757 10.501005 9.137470 8.667402 33 O 4.914544 5.858816 5.829591 4.857524 5.248615 34 H 4.283354 5.138921 5.124444 4.259175 4.714966 35 H 4.756856 5.132720 4.606024 3.528881 3.562035 36 O 5.363628 5.665030 5.147199 4.200965 4.185683 37 H 4.979198 5.338365 5.023694 4.277178 4.468569 16 17 18 19 20 16 H 0.000000 17 N 2.660747 0.000000 18 O 2.415709 1.244640 0.000000 19 O 3.899953 1.245554 2.177305 0.000000 20 H 4.292837 2.664026 3.901387 2.429283 0.000000 21 H 4.954832 4.564018 5.649668 4.750825 2.441564 22 H 4.667455 6.196792 6.708418 7.046530 5.541611 23 H 6.158325 6.440661 7.397278 6.790728 4.550545 24 C 8.272027 8.933713 9.807284 9.351005 7.129383 25 C 9.467701 10.271514 11.108619 10.718558 8.510426 26 H 10.367434 11.016114 11.903891 11.380936 9.111799 27 H 8.351236 8.691396 9.654160 8.974625 6.666459 28 H 6.779399 8.321525 8.856628 9.115080 7.401849 29 H 9.114094 10.691693 11.231093 11.457448 9.630975 30 H 12.549216 13.932178 14.570916 14.578825 12.543935 31 H 11.421705 12.873511 13.481574 13.560702 11.582151 32 H 11.093242 12.662877 13.207786 13.402411 11.521221 33 O 6.785260 7.142226 8.055903 7.498036 5.355981 34 H 6.056131 6.383294 7.266130 6.768585 4.764670 35 H 5.325696 6.433614 7.029491 7.129847 5.558629 36 O 5.775094 6.872488 7.407764 7.555085 6.117187 37 H 5.690013 6.454390 7.048372 7.031061 5.625242 21 22 23 24 25 21 H 0.000000 22 H 3.827688 0.000000 23 H 2.129852 3.074767 0.000000 24 C 4.714853 4.104096 2.590080 0.000000 25 C 6.098016 5.083832 3.972124 1.383206 0.000000 26 H 6.725648 6.099413 4.649319 2.151374 1.083240 27 H 4.302025 4.606004 2.323281 1.084152 2.132841 28 H 5.320653 2.178621 3.809043 3.385338 3.856134 29 H 7.390249 4.523766 5.520837 3.857173 3.401644 30 H 10.160397 7.930688 8.062681 5.625023 4.361431 31 H 9.224645 6.786427 7.215217 5.032043 4.018456 32 H 9.232018 6.574540 7.217474 5.044153 4.033114 33 O 3.194857 3.600764 2.314019 3.440338 4.552324 34 H 2.872242 3.447433 2.634999 4.236541 5.402988 35 H 3.928829 2.527801 3.040861 3.859940 4.810480 36 O 4.672908 3.413983 3.844972 4.404758 5.204988 37 H 4.409906 3.977113 3.902310 4.795661 5.697482 26 27 28 29 30 26 H 0.000000 27 H 2.468473 0.000000 28 H 4.939225 4.288814 0.000000 29 H 4.293352 4.941303 2.427744 0.000000 30 H 4.429340 6.493993 5.944568 3.627744 0.000000 31 H 4.447559 6.017816 4.659041 2.353324 1.780672 32 H 4.468876 6.034822 4.651645 2.336133 1.780234 33 O 5.295999 3.489373 3.743254 5.443378 8.124512 34 H 6.189480 4.271919 4.020746 5.991662 8.901721 35 H 5.589619 4.069687 3.712760 5.313757 8.031470 36 O 5.884589 4.574690 4.447453 5.768010 8.227091 37 H 6.281031 4.750077 5.218149 6.622737 8.986209 31 32 33 34 35 31 H 0.000000 32 H 1.786845 0.000000 33 O 6.913785 7.447661 0.000000 34 H 7.622555 8.108144 0.965348 0.000000 35 H 7.397318 6.712180 4.876929 4.961780 0.000000 36 O 7.773383 6.888184 5.798201 5.913093 0.969804 37 H 8.576343 7.729348 6.029747 6.101559 1.527217 36 37 36 O 0.000000 37 H 0.965955 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990009 -0.860619 -0.699568 2 8 0 -6.288008 -0.098277 0.287305 3 6 0 -4.939289 0.049762 0.156117 4 6 0 -4.176081 -0.514142 -0.869708 5 6 0 -2.801730 -0.307391 -0.901282 6 6 0 -2.148478 0.455013 0.072703 7 6 0 -0.699893 0.665633 0.090712 8 6 0 0.216196 -0.201617 -0.483103 9 6 0 1.639277 -0.122993 -0.334410 10 6 0 2.301806 0.896578 0.404895 11 6 0 3.669743 0.924692 0.526476 12 6 0 4.449210 -0.064905 -0.093058 13 6 0 3.832825 -1.080412 -0.840096 14 6 0 2.464141 -1.101555 -0.954867 15 1 0 1.993558 -1.888229 -1.533141 16 1 0 4.441182 -1.834687 -1.318094 17 7 0 5.867348 -0.036510 0.028081 18 8 0 6.535185 -0.932264 -0.520323 19 8 0 6.401664 0.866150 0.699732 20 1 0 4.156466 1.707690 1.090007 21 1 0 1.724404 1.679963 0.876607 22 1 0 -0.142163 -0.966103 -1.164337 23 1 0 -0.372046 1.304736 0.895914 24 6 0 -2.940128 1.024760 1.083208 25 6 0 -4.308041 0.825880 1.133403 26 1 0 -4.906349 1.264272 1.922863 27 1 0 -2.466397 1.630715 1.847264 28 1 0 -2.238495 -0.746368 -1.715244 29 1 0 -4.638050 -1.108536 -1.645143 30 1 0 -8.034953 -0.841721 -0.399997 31 1 0 -6.885448 -0.411899 -1.690224 32 1 0 -6.635970 -1.893979 -0.723779 33 8 0 -0.694668 2.588326 -1.002242 34 1 0 0.170531 2.458306 -1.410188 35 1 0 -0.223023 -1.711805 1.249615 36 8 0 -0.299924 -2.397581 1.931024 37 1 0 0.334042 -2.129711 2.608815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8967028 0.0964184 0.0937470 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.5600623508 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.35D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999973 -0.007290 0.000670 0.000905 Ang= -0.85 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27162243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1225 958. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1246. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-14 for 1283 1225. Error on total polarization charges = 0.02484 SCF Done: E(RB3LYP) = -1012.42234174 A.U. after 13 cycles NFock= 13 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 0.000863730 0.000595345 0.000647361 2 8 -0.000261699 -0.000480333 -0.000908964 3 6 -0.000583296 -0.000286205 0.000129141 4 6 -0.000107610 0.000082903 -0.000255955 5 6 -0.000512285 -0.000146357 0.000246517 6 6 -0.000920675 -0.000967697 -0.001551400 7 6 0.002216187 -0.000256179 0.001060165 8 6 0.001141509 0.002101559 0.000751785 9 6 -0.003298827 -0.000035091 -0.000132256 10 6 -0.000574449 -0.000351910 0.000002146 11 6 0.000648014 -0.000199990 -0.000155239 12 6 0.000153662 0.000523527 -0.000770931 13 6 -0.000342410 -0.000001042 -0.000170957 14 6 -0.000186888 0.000193343 0.000054205 15 1 0.000029815 -0.000000937 0.000020441 16 1 -0.000076320 0.000049521 0.000034832 17 7 -0.000734202 -0.001097755 0.003567758 18 8 0.000859295 0.000438616 -0.001210000 19 8 -0.000351686 0.000135632 -0.001370273 20 1 0.000090687 0.000047846 0.000019928 21 1 -0.000226607 -0.000095675 0.000047005 22 1 -0.000055321 -0.000026136 -0.000106400 23 1 0.001402806 -0.000084314 -0.000016275 24 6 0.000445959 -0.000118823 0.000030341 25 6 -0.000048818 -0.000017742 -0.000061641 26 1 0.000027638 0.000002688 0.000005872 27 1 0.000045109 0.000074642 0.000060452 28 1 0.000230602 -0.000090790 0.000057296 29 1 -0.000087317 -0.000010545 -0.000000625 30 1 0.000085202 0.000102555 0.000060940 31 1 0.000032870 0.000012527 0.000032944 32 1 -0.000011160 0.000049850 0.000020326 33 8 -0.000177001 -0.000406210 -0.000344165 34 1 -0.000067283 0.000207201 0.000138844 35 1 0.000386071 0.001217739 -0.001966666 36 8 0.000878238 -0.000311390 0.002527969 37 1 -0.000913542 -0.000850373 -0.000494523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003567758 RMS 0.000790018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004023597 RMS 0.000561983 Search for a saddle point. Step number 64 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 48 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 --- -0.06587 -0.00059 0.00096 0.00240 0.00348 Eigenvalues --- 0.00444 0.00520 0.00630 0.01007 0.01077 Eigenvalues --- 0.01356 0.01426 0.01530 0.01640 0.01680 Eigenvalues --- 0.01720 0.01737 0.01874 0.02057 0.02108 Eigenvalues --- 0.02122 0.02213 0.02306 0.02363 0.02490 Eigenvalues --- 0.02605 0.02681 0.02708 0.02717 0.02847 Eigenvalues --- 0.03098 0.03822 0.04625 0.05605 0.06261 Eigenvalues --- 0.07063 0.07734 0.08412 0.08494 0.09232 Eigenvalues --- 0.10403 0.10674 0.10887 0.11136 0.11212 Eigenvalues --- 0.11497 0.11751 0.11773 0.12058 0.12619 Eigenvalues --- 0.13112 0.13926 0.14786 0.15527 0.15619 Eigenvalues --- 0.16343 0.16754 0.17081 0.17342 0.17992 Eigenvalues --- 0.18855 0.19159 0.19318 0.19834 0.21505 Eigenvalues --- 0.23180 0.24031 0.26780 0.27109 0.27816 Eigenvalues --- 0.28716 0.29156 0.29468 0.32062 0.32973 Eigenvalues --- 0.33093 0.33398 0.33483 0.33852 0.33865 Eigenvalues --- 0.34658 0.34756 0.34907 0.34982 0.35148 Eigenvalues --- 0.35549 0.35805 0.36052 0.36698 0.38124 Eigenvalues --- 0.38805 0.39249 0.40456 0.41155 0.41834 Eigenvalues --- 0.42939 0.43110 0.43476 0.43568 0.44816 Eigenvalues --- 0.45789 0.47043 0.48133 0.48756 0.54075 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 -0.84612 0.19985 0.18655 -0.14849 0.12726 R14 D36 D27 D26 D35 1 0.12128 -0.12025 -0.11529 0.10812 -0.09684 RFO step: Lambda0=2.797696731D-06 Lambda=-6.40249396D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04243275 RMS(Int)= 0.02914202 Iteration 2 RMS(Cart)= 0.02550938 RMS(Int)= 0.00435468 Iteration 3 RMS(Cart)= 0.00438796 RMS(Int)= 0.00010363 Iteration 4 RMS(Cart)= 0.00007902 RMS(Int)= 0.00006050 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70428 -0.00142 0.00000 -0.00914 -0.00914 2.69515 R2 2.05451 -0.00005 0.00000 -0.00001 -0.00001 2.05451 R3 2.06463 -0.00003 0.00000 0.00002 0.00002 2.06466 R4 2.06470 -0.00004 0.00000 0.00023 0.00023 2.06493 R5 2.57597 -0.00074 0.00000 -0.00255 -0.00255 2.57343 R6 2.64075 -0.00005 0.00000 0.00038 0.00039 2.64113 R7 2.64286 0.00006 0.00000 0.00017 0.00017 2.64304 R8 2.62705 0.00001 0.00000 -0.00019 -0.00019 2.62686 R9 2.04232 0.00005 0.00000 0.00009 0.00009 2.04241 R10 2.64335 0.00021 0.00000 0.00032 0.00032 2.64367 R11 2.04621 0.00013 0.00000 0.00074 0.00074 2.04695 R12 2.76642 0.00090 0.00000 0.00527 0.00527 2.77169 R13 2.65400 -0.00029 0.00000 -0.00114 -0.00114 2.65286 R14 2.61889 -0.00310 0.00000 -0.01455 -0.01455 2.60434 R15 2.03906 0.00039 0.00000 0.00155 0.00155 2.04061 R16 4.17938 -0.00001 0.00000 0.00687 0.00687 4.18625 R17 2.70795 -0.00402 0.00000 -0.01946 -0.01946 2.68849 R18 2.05011 0.00009 0.00000 0.00056 0.00056 2.05067 R19 4.42208 -0.00003 0.00000 -0.08159 -0.08159 4.34049 R20 2.68915 -0.00065 0.00000 -0.00163 -0.00163 2.68752 R21 2.68777 -0.00030 0.00000 -0.00017 -0.00017 2.68760 R22 2.59576 0.00031 0.00000 0.00132 0.00132 2.59708 R23 2.04370 0.00006 0.00000 0.00042 0.00042 2.04412 R24 2.65282 -0.00031 0.00000 -0.00115 -0.00115 2.65167 R25 2.04191 0.00009 0.00000 0.00021 0.00021 2.04212 R26 2.65185 0.00016 0.00000 0.00062 0.00062 2.65247 R27 2.69019 -0.00019 0.00000 -0.00172 -0.00172 2.68847 R28 2.59582 -0.00007 0.00000 -0.00077 -0.00077 2.59505 R29 2.04188 -0.00009 0.00000 -0.00019 -0.00019 2.04168 R30 2.04816 -0.00002 0.00000 -0.00012 -0.00012 2.04804 R31 2.35203 0.00047 0.00000 0.00155 0.00155 2.35358 R32 2.35376 -0.00056 0.00000 -0.00168 -0.00168 2.35208 R33 2.61388 0.00005 0.00000 0.00040 0.00040 2.61428 R34 2.04875 0.00011 0.00000 0.00021 0.00021 2.04896 R35 2.04703 -0.00001 0.00000 0.00002 0.00002 2.04705 R36 1.82424 -0.00016 0.00000 0.00125 0.00125 1.82550 R37 1.83266 0.00233 0.00000 0.01008 0.01008 1.84274 R38 1.82539 -0.00126 0.00000 -0.00464 -0.00464 1.82075 A1 1.84648 -0.00020 0.00000 -0.00006 -0.00006 1.84642 A2 1.93859 -0.00000 0.00000 0.00271 0.00271 1.94131 A3 1.93924 0.00000 0.00000 -0.00040 -0.00040 1.93884 A4 1.91207 0.00008 0.00000 -0.00197 -0.00197 1.91010 A5 1.91133 0.00007 0.00000 0.00049 0.00049 1.91182 A6 1.91488 0.00005 0.00000 -0.00080 -0.00080 1.91408 A7 2.06786 -0.00048 0.00000 -0.00068 -0.00068 2.06718 A8 2.17389 -0.00012 0.00000 -0.00076 -0.00076 2.17313 A9 2.02595 0.00003 0.00000 0.00041 0.00041 2.02636 A10 2.08334 0.00009 0.00000 0.00036 0.00035 2.08369 A11 2.09047 -0.00018 0.00000 -0.00091 -0.00092 2.08955 A12 2.11202 0.00001 0.00000 -0.00035 -0.00035 2.11167 A13 2.08069 0.00016 0.00000 0.00127 0.00127 2.08196 A14 2.12579 0.00006 0.00000 0.00031 0.00030 2.12609 A15 2.06124 0.00014 0.00000 0.00219 0.00220 2.06344 A16 2.09609 -0.00020 0.00000 -0.00251 -0.00251 2.09358 A17 2.15208 0.00052 0.00000 0.00391 0.00391 2.15599 A18 2.04751 0.00007 0.00000 0.00091 0.00089 2.04840 A19 2.08352 -0.00059 0.00000 -0.00478 -0.00477 2.07875 A20 2.16394 -0.00104 0.00000 -0.01376 -0.01393 2.15001 A21 1.97692 0.00149 0.00000 0.02623 0.02631 2.00323 A22 1.69243 -0.00010 0.00000 -0.02075 -0.02091 1.67152 A23 2.07007 -0.00040 0.00000 -0.00533 -0.00537 2.06470 A24 1.91543 0.00018 0.00000 -0.00120 -0.00156 1.91387 A25 1.42340 0.00020 0.00000 0.01294 0.01316 1.43657 A26 2.18849 -0.00022 0.00000 0.00113 0.00113 2.18963 A27 2.07444 0.00006 0.00000 0.00045 0.00034 2.07478 A28 1.54399 0.00047 0.00000 0.01570 0.01572 1.55971 A29 2.01735 0.00015 0.00000 -0.00258 -0.00256 2.01479 A30 1.71628 -0.00048 0.00000 -0.02221 -0.02222 1.69407 A31 1.51896 0.00006 0.00000 0.01945 0.01945 1.53841 A32 2.15985 -0.00038 0.00000 -0.00079 -0.00079 2.15906 A33 2.08625 0.00015 0.00000 0.00120 0.00120 2.08744 A34 2.03708 0.00024 0.00000 -0.00040 -0.00040 2.03668 A35 2.12269 -0.00008 0.00000 0.00023 0.00023 2.12291 A36 2.09096 -0.00019 0.00000 -0.00197 -0.00197 2.08899 A37 2.06947 0.00027 0.00000 0.00174 0.00174 2.07121 A38 2.09377 -0.00002 0.00000 0.00005 0.00005 2.09383 A39 2.10549 0.00006 0.00000 0.00062 0.00062 2.10611 A40 2.08389 -0.00005 0.00000 -0.00068 -0.00068 2.08321 A41 2.09576 -0.00004 0.00000 -0.00034 -0.00035 2.09541 A42 2.09614 -0.00086 0.00000 -0.00555 -0.00555 2.09059 A43 2.09127 0.00090 0.00000 0.00589 0.00589 2.09717 A44 2.08664 -0.00006 0.00000 -0.00016 -0.00016 2.08648 A45 2.08674 0.00006 0.00000 0.00042 0.00042 2.08716 A46 2.10980 -0.00000 0.00000 -0.00026 -0.00026 2.10954 A47 2.13036 -0.00005 0.00000 0.00064 0.00064 2.13100 A48 2.07182 0.00005 0.00000 -0.00001 -0.00001 2.07180 A49 2.08101 0.00000 0.00000 -0.00063 -0.00063 2.08038 A50 2.07449 0.00119 0.00000 0.00637 0.00610 2.08060 A51 2.08023 -0.00076 0.00000 -0.00170 -0.00197 2.07826 A52 2.12820 -0.00037 0.00000 -0.00374 -0.00401 2.12419 A53 2.12378 -0.00010 0.00000 -0.00091 -0.00092 2.12286 A54 2.08003 0.00006 0.00000 0.00073 0.00073 2.08077 A55 2.07935 0.00005 0.00000 0.00021 0.00021 2.07956 A56 2.09532 0.00006 0.00000 0.00043 0.00043 2.09575 A57 2.07666 -0.00000 0.00000 -0.00014 -0.00014 2.07652 A58 2.11120 -0.00005 0.00000 -0.00029 -0.00029 2.11091 A59 1.66480 0.00015 0.00000 0.02557 0.02557 1.69037 A60 1.81819 0.00079 0.00000 0.00931 0.00931 1.82750 A61 3.24325 -0.00037 0.00000 -0.02348 -0.02348 3.21977 A62 3.05881 -0.00020 0.00000 -0.00701 -0.00701 3.05180 D1 -3.13759 0.00003 0.00000 0.03760 0.03760 -3.09999 D2 -1.06414 0.00001 0.00000 0.03666 0.03666 -1.02748 D3 1.07269 0.00006 0.00000 0.03726 0.03726 1.10995 D4 -0.02138 0.00023 0.00000 0.01185 0.01186 -0.00953 D5 3.12029 0.00021 0.00000 0.01129 0.01129 3.13158 D6 -3.13237 -0.00005 0.00000 -0.00494 -0.00494 -3.13731 D7 0.01296 -0.00005 0.00000 -0.00749 -0.00748 0.00548 D8 0.00913 -0.00002 0.00000 -0.00436 -0.00436 0.00478 D9 -3.12871 -0.00002 0.00000 -0.00691 -0.00690 -3.13562 D10 3.13636 0.00004 0.00000 0.00480 0.00480 3.14116 D11 -0.00556 0.00003 0.00000 0.00423 0.00424 -0.00132 D12 -0.00515 0.00002 0.00000 0.00426 0.00426 -0.00089 D13 3.13611 0.00001 0.00000 0.00370 0.00370 3.13982 D14 0.00110 -0.00006 0.00000 -0.00361 -0.00361 -0.00250 D15 -3.12826 -0.00003 0.00000 -0.00294 -0.00293 -3.13120 D16 3.13902 -0.00005 0.00000 -0.00111 -0.00111 3.13791 D17 0.00965 -0.00003 0.00000 -0.00044 -0.00043 0.00922 D18 3.11353 0.00012 0.00000 0.01435 0.01436 3.12789 D19 -0.01481 0.00012 0.00000 0.01124 0.01124 -0.00358 D20 -0.04053 0.00010 0.00000 0.01370 0.01371 -0.02681 D21 3.11431 0.00010 0.00000 0.01059 0.01059 3.12490 D22 -0.43792 0.00027 0.00000 0.01556 0.01550 -0.42242 D23 3.11037 0.00017 0.00000 -0.00331 -0.00347 3.10690 D24 1.64828 -0.00013 0.00000 -0.01073 -0.01050 1.63777 D25 2.69016 0.00028 0.00000 0.01878 0.01872 2.70888 D26 -0.04473 0.00017 0.00000 -0.00009 -0.00025 -0.04498 D27 -1.50682 -0.00012 0.00000 -0.00751 -0.00728 -1.51411 D28 0.01891 -0.00012 0.00000 -0.01134 -0.01134 0.00757 D29 -3.12972 -0.00003 0.00000 -0.00492 -0.00492 -3.13464 D30 -3.10998 -0.00013 0.00000 -0.01439 -0.01438 -3.12436 D31 0.02458 -0.00004 0.00000 -0.00798 -0.00797 0.01661 D32 -2.98906 -0.00032 0.00000 -0.02205 -0.02200 -3.01106 D33 0.23805 -0.00027 0.00000 -0.00710 -0.00705 0.23099 D34 -1.25873 -0.00059 0.00000 -0.03803 -0.03797 -1.29670 D35 -0.27423 0.00018 0.00000 0.00432 0.00427 -0.26996 D36 2.95287 0.00023 0.00000 0.01926 0.01922 2.97209 D37 1.45609 -0.00009 0.00000 -0.01166 -0.01170 1.44439 D38 1.31459 0.00037 0.00000 0.01719 0.01717 1.33176 D39 -1.74149 0.00043 0.00000 0.03213 0.03212 -1.70937 D40 3.04492 0.00010 0.00000 0.00120 0.00120 3.04612 D41 -2.60809 0.00080 0.00000 -0.11675 -0.11683 -2.72492 D42 -0.33995 -0.00038 0.00000 -0.14507 -0.14505 -0.48500 D43 1.70995 -0.00074 0.00000 -0.14652 -0.14646 1.56349 D44 -0.03202 0.00023 0.00000 0.00631 0.00630 -0.02571 D45 3.11524 0.00019 0.00000 0.00381 0.00380 3.11904 D46 3.02655 0.00018 0.00000 -0.00807 -0.00807 3.01848 D47 -0.10938 0.00013 0.00000 -0.01058 -0.01058 -0.11995 D48 -1.67374 0.00003 0.00000 0.00263 0.00264 -1.67110 D49 1.47352 -0.00001 0.00000 0.00012 0.00013 1.47365 D50 -1.53741 0.00003 0.00000 0.42589 0.42600 -1.11141 D51 0.65739 -0.00016 0.00000 0.42754 0.42756 1.08495 D52 2.67098 0.00000 0.00000 0.42666 0.42653 3.09751 D53 3.13383 -0.00003 0.00000 -0.00113 -0.00113 3.13270 D54 -0.02086 0.00001 0.00000 -0.00082 -0.00082 -0.02168 D55 -0.01328 0.00002 0.00000 0.00132 0.00132 -0.01197 D56 3.11521 0.00006 0.00000 0.00162 0.00162 3.11683 D57 -3.13499 0.00001 0.00000 0.00046 0.00046 -3.13453 D58 0.00367 0.00002 0.00000 0.00083 0.00083 0.00450 D59 0.01188 -0.00003 0.00000 -0.00187 -0.00187 0.01001 D60 -3.13265 -0.00002 0.00000 -0.00150 -0.00150 -3.13415 D61 0.00586 -0.00002 0.00000 0.00017 0.00017 0.00603 D62 3.13930 0.00000 0.00000 -0.00109 -0.00109 3.13821 D63 -3.12279 -0.00006 0.00000 -0.00011 -0.00011 -3.12289 D64 0.01065 -0.00003 0.00000 -0.00137 -0.00137 0.00929 D65 0.00362 0.00003 0.00000 -0.00119 -0.00119 0.00243 D66 3.13866 0.00001 0.00000 -0.00100 -0.00100 3.13766 D67 -3.12992 0.00001 0.00000 0.00004 0.00004 -3.12987 D68 0.00512 -0.00002 0.00000 0.00024 0.00024 0.00536 D69 -0.00504 -0.00004 0.00000 0.00066 0.00066 -0.00437 D70 3.13555 -0.00000 0.00000 0.00194 0.00194 3.13749 D71 -3.14009 -0.00001 0.00000 0.00051 0.00051 -3.13958 D72 0.00050 0.00003 0.00000 0.00179 0.00179 0.00229 D73 3.13018 0.00138 0.00000 0.02149 0.02149 -3.13151 D74 0.01303 -0.00133 0.00000 -0.02035 -0.02035 -0.00732 D75 -0.01795 0.00135 0.00000 0.02166 0.02166 0.00371 D76 -3.13510 -0.00136 0.00000 -0.02018 -0.02018 3.12791 D77 -0.00301 0.00004 0.00000 0.00091 0.00091 -0.00210 D78 3.14152 0.00004 0.00000 0.00054 0.00054 -3.14112 D79 3.13960 0.00000 0.00000 -0.00039 -0.00039 3.13921 D80 0.00095 -0.00000 0.00000 -0.00076 -0.00076 0.00019 D81 -0.00923 0.00005 0.00000 0.00379 0.00379 -0.00544 D82 3.13270 0.00006 0.00000 0.00436 0.00436 3.13706 D83 3.13939 -0.00004 0.00000 -0.00263 -0.00263 3.13677 D84 -0.00187 -0.00003 0.00000 -0.00206 -0.00205 -0.00392 Item Value Threshold Converged? Maximum Force 0.004024 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.431863 0.001800 NO RMS Displacement 0.058585 0.001200 NO Predicted change in Energy=-4.871324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.053083 -0.917448 -0.309226 2 8 0 -6.329773 0.014788 0.491919 3 6 0 -4.982172 0.109159 0.319989 4 6 0 -4.244042 -0.656540 -0.586781 5 6 0 -2.867974 -0.481468 -0.676739 6 6 0 -2.189378 0.448912 0.117625 7 6 0 -0.737832 0.652778 0.065630 8 6 0 0.144578 -0.313265 -0.367310 9 6 0 1.562904 -0.226093 -0.298080 10 6 0 2.260233 0.904523 0.209881 11 6 0 3.632944 0.939119 0.266548 12 6 0 4.381149 -0.156517 -0.190349 13 6 0 3.728906 -1.286523 -0.707876 14 6 0 2.356836 -1.312651 -0.758252 15 1 0 1.859069 -2.188193 -1.158533 16 1 0 4.312616 -2.124278 -1.061063 17 7 0 5.802103 -0.114545 -0.134301 18 8 0 6.455905 -1.088525 -0.552718 19 8 0 6.359910 0.903447 0.314851 20 1 0 4.147007 1.807694 0.652695 21 1 0 1.704788 1.767596 0.551444 22 1 0 -0.244178 -1.183396 -0.886277 23 1 0 -0.366537 1.430783 0.715945 24 6 0 -2.954175 1.210789 1.015049 25 6 0 -4.323730 1.047135 1.121759 26 1 0 -4.902556 1.638178 1.821090 27 1 0 -2.459721 1.945439 1.640696 28 1 0 -2.321145 -1.080664 -1.394554 29 1 0 -4.727066 -1.384799 -1.222743 30 1 0 -8.098365 -0.792511 -0.037608 31 1 0 -6.926224 -0.706345 -1.373675 32 1 0 -6.740626 -1.942984 -0.097864 33 8 0 -0.798682 2.315657 -1.396749 34 1 0 0.098408 2.202879 -1.736879 35 1 0 -0.165528 -1.445080 1.607159 36 8 0 -0.214576 -1.997077 2.409522 37 1 0 0.119740 -1.432896 3.115399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426210 0.000000 3 C 2.395518 1.361799 0.000000 4 C 2.834753 2.442243 1.397628 0.000000 5 C 4.223776 3.687287 2.410838 1.390074 0.000000 6 C 5.069988 4.179885 2.820653 2.437182 1.398969 7 C 6.518322 5.644339 4.286565 3.799140 2.524902 8 C 7.223208 6.539352 5.189835 4.407493 3.033070 9 C 8.643687 7.935772 6.582736 5.830030 4.454355 10 C 9.504047 8.640566 7.286779 6.736259 5.385683 11 C 10.861378 10.008043 8.655167 8.082154 6.720848 12 C 11.460140 10.733997 9.380981 8.648763 7.272685 13 C 10.795667 10.213224 8.881853 7.998715 6.645894 14 C 9.428912 8.875934 7.552826 6.635621 5.291139 15 H 9.042266 8.639112 7.366575 6.318293 5.048760 16 H 11.454292 10.965756 9.658603 8.694572 7.376137 17 N 12.881423 12.148716 10.796157 10.070925 8.694775 18 O 13.512265 12.875641 11.533675 10.708717 9.344443 19 O 13.550407 12.721994 11.369861 10.755943 9.383768 20 H 11.566923 10.630301 9.291804 8.832806 7.497841 21 H 9.200572 8.223749 6.893432 6.523846 5.241839 22 H 6.838487 6.353702 5.057110 4.045514 2.724136 23 H 7.160661 6.133141 4.817422 4.592282 3.442885 24 C 4.804596 3.619219 2.410283 2.777865 2.394433 25 C 3.654678 2.342360 1.398634 2.414118 2.773165 26 H 3.961595 2.537527 2.144187 3.390754 3.856367 27 H 5.753025 4.474864 3.388059 3.862091 3.380393 28 H 4.857552 4.563759 3.381775 2.128359 1.083197 29 H 2.542300 2.732687 2.162640 1.080796 2.137837 30 H 1.087198 2.014956 3.263671 3.895624 5.278468 31 H 1.092570 2.087158 2.704235 2.795672 4.123794 32 H 1.092716 2.085549 2.734604 2.850774 4.179541 33 O 7.124129 6.281245 5.031641 4.621744 3.553068 34 H 7.932116 7.146803 5.867424 5.325024 4.138724 35 H 7.168636 6.432176 5.222310 4.697812 3.667145 36 O 7.437901 6.717175 5.615367 5.197255 4.343110 37 H 7.965120 7.111586 6.018451 5.775072 4.920566 6 7 8 9 10 6 C 0.000000 7 C 1.466714 0.000000 8 C 2.502684 1.378159 0.000000 9 C 3.835109 2.489595 1.422687 0.000000 10 C 4.473827 3.012072 2.508416 1.422176 0.000000 11 C 5.844819 4.384751 3.760178 2.441637 1.374316 12 C 6.605544 5.188877 4.243161 2.821161 2.405052 13 C 6.222481 4.930613 3.729694 2.446223 2.792841 14 C 4.953617 3.757480 2.458799 1.422214 2.421254 15 H 4.997281 4.039007 2.660990 2.162852 3.405640 16 H 7.091299 5.872690 4.597129 3.427268 3.873139 17 N 8.015280 6.587830 5.665807 4.243828 3.701595 18 O 8.806474 7.427269 6.361466 4.974946 4.707171 19 O 8.563634 7.106538 6.369936 4.966167 4.101021 20 H 6.502489 5.053724 4.643093 3.423135 2.138158 21 H 4.134205 2.728594 2.758323 2.171778 1.081702 22 H 2.730577 2.126348 1.085167 2.127898 3.439919 23 H 2.155181 1.079843 2.115746 2.737924 2.726348 24 C 1.403831 2.474864 3.719668 4.918632 5.285087 25 C 2.433436 3.758935 4.902427 6.187851 6.648340 26 H 3.417233 4.625752 5.837018 7.054683 7.378332 27 H 2.152307 2.667717 3.989513 4.965473 5.040705 28 H 2.154913 2.764749 2.779195 4.125334 5.244445 29 H 3.405722 4.661074 5.060915 6.462299 7.491044 30 H 6.039980 7.501798 8.263443 9.681363 10.499606 31 H 5.098657 6.497308 7.152868 8.570463 9.460102 32 H 5.146015 6.542038 7.080581 8.481534 9.445553 33 O 2.777067 2.215270 2.976695 3.639321 3.732227 34 H 3.427762 2.520149 2.865106 3.180377 3.185764 35 H 3.146726 2.665493 2.296889 2.846637 3.654769 36 O 3.890436 3.576222 3.267264 3.691467 4.402543 37 H 4.226094 3.792961 3.658340 3.897554 4.299682 11 12 13 14 15 11 C 0.000000 12 C 1.403204 0.000000 13 C 2.431500 1.403627 0.000000 14 C 2.783726 2.399375 1.373243 0.000000 15 H 3.867501 3.380233 2.124239 1.083776 0.000000 16 H 3.407183 2.152887 1.080412 2.139044 2.456314 17 N 2.444613 1.422678 2.449626 3.700627 4.571278 18 O 3.570944 2.303164 2.738576 4.110333 4.765205 19 O 2.727627 2.300923 3.572692 4.699707 5.655676 20 H 1.080645 2.150272 3.405898 3.864199 4.947961 21 H 2.117859 3.378665 3.874349 3.410042 4.312318 22 H 4.567949 4.788783 3.978424 2.607369 2.346783 23 H 4.054571 5.087378 5.116998 4.137203 4.643703 24 C 6.635074 7.558405 7.339524 6.141595 6.280514 25 C 8.003232 8.885117 8.581285 7.330279 7.341258 26 H 8.704025 9.667160 9.457889 8.249797 8.320987 27 H 6.326258 7.387046 7.366171 6.290416 6.601102 28 H 6.503074 6.872038 6.092374 4.726754 4.330879 29 H 8.803882 9.248464 8.472201 7.099480 6.635264 30 H 11.862322 12.496643 11.856544 10.492907 10.117059 31 H 10.811749 11.382409 10.691664 9.323173 8.911988 32 H 10.772664 11.264719 10.507814 9.143153 8.668328 33 O 4.929577 5.864954 5.826603 4.850731 5.234983 34 H 4.254851 5.128389 5.139581 4.291522 4.766122 35 H 4.680816 5.056056 4.533337 3.460495 3.507173 36 O 5.293109 5.591751 5.076820 4.137075 4.131289 37 H 5.107348 5.542266 5.259746 4.474844 4.675706 16 17 18 19 20 16 H 0.000000 17 N 2.667674 0.000000 18 O 2.434109 1.245459 0.000000 19 O 3.905339 1.244666 2.174820 0.000000 20 H 4.292411 2.655881 3.895140 2.414279 0.000000 21 H 4.954556 4.560777 5.652407 4.740558 2.444646 22 H 4.656198 6.185906 6.709052 7.029339 5.531507 23 H 6.139274 6.415846 7.382556 6.758998 4.529696 24 C 8.260700 8.930281 9.812968 9.345423 7.135432 25 C 9.455635 10.269356 11.115999 10.715032 8.517738 26 H 10.362541 11.022037 11.919920 11.386471 9.126252 27 H 8.350249 8.697810 9.669767 8.979394 6.681615 28 H 6.723625 8.277003 8.817333 9.067496 7.373658 29 H 9.071318 10.661221 11.206941 11.424592 9.615531 30 H 12.524117 13.917327 14.566390 14.561670 12.537413 31 H 11.332245 12.802210 13.412733 13.489400 11.534427 32 H 11.096611 12.675353 13.231985 13.412553 11.539995 33 O 6.778722 7.146329 8.057907 7.494621 5.377554 34 H 6.077875 6.361670 7.256262 6.715991 4.717774 35 H 5.256852 6.357329 6.973921 7.054572 5.485390 36 O 5.705840 6.798191 7.354975 7.484956 6.048648 37 H 5.958275 6.677413 7.329437 7.227813 5.725837 21 22 23 24 25 21 H 0.000000 22 H 3.817573 0.000000 23 H 2.104968 3.068553 0.000000 24 C 4.714966 4.085492 2.614141 0.000000 25 C 6.098143 5.064604 3.996404 1.383419 0.000000 26 H 6.729468 6.082071 4.673310 2.151406 1.083252 27 H 4.308275 4.591714 2.345519 1.084265 2.133254 28 H 5.301663 2.140722 3.818647 3.384918 3.856125 29 H 7.379300 4.500005 5.540778 3.858488 3.402009 30 H 10.149036 7.909569 8.080349 5.619963 4.356179 31 H 9.182638 6.716760 7.208559 5.015833 4.009346 32 H 9.247434 6.588050 7.257658 5.051938 4.033569 33 O 3.219191 3.579306 2.330928 3.418136 4.514199 34 H 2.829550 3.508240 2.613169 4.227956 5.390998 35 H 3.864441 2.508363 3.017492 3.896253 4.872103 36 O 4.616186 3.394885 3.826424 4.443013 5.273585 37 H 4.396519 4.025928 3.767559 4.566125 5.465307 26 27 28 29 30 26 H 0.000000 27 H 2.468682 0.000000 28 H 4.939245 4.288269 0.000000 29 H 4.293495 4.942734 2.431146 0.000000 30 H 4.424500 6.489020 5.941431 3.622293 0.000000 31 H 4.449556 6.005667 4.620314 2.306377 1.779442 32 H 4.459328 6.038922 4.685810 2.373047 1.780639 33 O 5.258826 3.481693 3.721948 5.399616 8.049432 34 H 6.163414 4.244799 4.093052 6.034978 8.890836 35 H 5.656118 4.093906 3.713457 5.368389 8.127792 36 O 5.961416 4.601653 4.443922 5.825014 8.342275 37 H 6.027452 4.499057 5.140201 6.504868 8.825463 31 32 33 34 35 31 H 0.000000 32 H 1.786453 0.000000 33 O 6.832262 7.424947 0.000000 34 H 7.611896 8.163758 0.966011 0.000000 35 H 7.425503 6.810795 4.854636 4.955790 0.000000 36 O 7.811836 6.991369 5.781744 5.910181 0.975138 37 H 8.386016 7.592752 5.937561 6.063325 1.535029 36 37 36 O 0.000000 37 H 0.963499 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.976021 -0.860200 -0.725512 2 8 0 -6.288581 -0.076096 0.247464 3 6 0 -4.937347 0.053730 0.138807 4 6 0 -4.162658 -0.540278 -0.861380 5 6 0 -2.786441 -0.344932 -0.874511 6 6 0 -2.143456 0.438271 0.089997 7 6 0 -0.693314 0.655842 0.121682 8 6 0 0.212839 -0.216387 -0.441722 9 6 0 1.627237 -0.134831 -0.311858 10 6 0 2.295775 0.895066 0.405745 11 6 0 3.665557 0.926753 0.512691 12 6 0 4.439755 -0.069721 -0.101018 13 6 0 3.816573 -1.097127 -0.826449 14 6 0 2.447141 -1.121553 -0.925724 15 1 0 1.971865 -1.917679 -1.486853 16 1 0 4.420273 -1.858337 -1.299097 17 7 0 5.857692 -0.030402 0.008178 18 8 0 6.534994 -0.914181 -0.549823 19 8 0 6.389874 0.897942 0.643909 20 1 0 4.157642 1.718540 1.059243 21 1 0 1.720413 1.683370 0.872236 22 1 0 -0.149807 -0.986145 -1.115181 23 1 0 -0.351250 1.312126 0.908032 24 6 0 -2.944461 1.029982 1.079447 25 6 0 -4.314821 0.843031 1.111249 26 1 0 -4.921842 1.301601 1.882400 27 1 0 -2.478053 1.648472 1.838106 28 1 0 -2.210727 -0.808520 -1.666316 29 1 0 -4.617387 -1.150634 -1.628718 30 1 0 -8.030650 -0.789556 -0.471019 31 1 0 -6.818004 -0.468145 -1.733000 32 1 0 -6.659155 -1.905123 -0.683584 33 8 0 -0.726279 2.545499 -1.033970 34 1 0 0.182266 2.497843 -1.358704 35 1 0 -0.146907 -1.673171 1.297260 36 8 0 -0.215160 -2.355434 1.990624 37 1 0 0.090541 -1.919546 2.793667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9018957 0.0966539 0.0940739 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1528.6568664496 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.03D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999957 0.009220 -0.000256 -0.000667 Ang= 1.06 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= 26910075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 872. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1716 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 872. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2894 109. Error on total polarization charges = 0.02485 SCF Done: E(RB3LYP) = -1012.42235339 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000726542 -0.000657878 -0.000531040 2 8 0.000228776 0.001058520 0.000368815 3 6 0.000558442 -0.000091267 0.000207980 4 6 0.000012635 0.000024501 0.000276394 5 6 0.000675165 0.000095338 -0.000046354 6 6 0.000604691 0.001262784 0.000830702 7 6 -0.002772534 0.000924652 -0.000365016 8 6 -0.000785366 -0.002552591 -0.002209528 9 6 0.003625047 -0.000121817 0.000505912 10 6 0.000590892 0.000235681 0.000154445 11 6 -0.000693486 0.000257941 0.000159738 12 6 -0.000106002 -0.000276403 0.000581773 13 6 0.000439784 -0.000041731 0.000207006 14 6 0.000208071 -0.000021806 -0.000272823 15 1 -0.000039879 -0.000010712 -0.000030764 16 1 0.000092762 -0.000048426 -0.000038215 17 7 0.001074441 0.000624786 -0.002783700 18 8 -0.001001640 -0.000734208 0.000750117 19 8 -0.000005943 0.000315212 0.001240228 20 1 -0.000082985 -0.000063681 0.000006029 21 1 0.000246370 0.000026492 0.000055589 22 1 -0.000176583 -0.000070955 0.000335082 23 1 -0.001250126 -0.000092255 0.000196966 24 6 -0.000427064 0.000252068 -0.000285245 25 6 -0.000034928 -0.000051181 0.000122529 26 1 -0.000026493 -0.000026306 0.000014039 27 1 -0.000011517 -0.000017815 -0.000034825 28 1 -0.000373903 0.000106963 0.000020832 29 1 0.000115796 0.000003081 0.000006274 30 1 -0.000067758 -0.000196850 0.000056100 31 1 -0.000137824 0.000078500 -0.000002904 32 1 0.000064738 -0.000121977 -0.000139669 33 8 0.000449345 0.000080258 -0.000079637 34 1 -0.000452574 -0.000012147 0.000343979 35 1 0.000385314 -0.001017840 0.002463673 36 8 -0.000592433 0.000086719 -0.002580763 37 1 0.000393312 0.000794349 0.000496281 ------------------------------------------------------------------- Cartesian Forces: Max 0.003625047 RMS 0.000812892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004390023 RMS 0.000609303 Search for a saddle point. Step number 65 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 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 --- -0.06515 -0.00152 0.00053 0.00271 0.00341 Eigenvalues --- 0.00418 0.00510 0.00577 0.01039 0.01084 Eigenvalues --- 0.01337 0.01425 0.01530 0.01640 0.01681 Eigenvalues --- 0.01719 0.01736 0.01868 0.02050 0.02099 Eigenvalues --- 0.02111 0.02213 0.02295 0.02351 0.02491 Eigenvalues --- 0.02606 0.02681 0.02709 0.02720 0.02830 Eigenvalues --- 0.02968 0.03841 0.04630 0.05571 0.06259 Eigenvalues --- 0.07088 0.07742 0.08412 0.08494 0.09284 Eigenvalues --- 0.10404 0.10675 0.10889 0.11136 0.11216 Eigenvalues --- 0.11504 0.11750 0.11776 0.12054 0.12618 Eigenvalues --- 0.13123 0.13926 0.14766 0.15518 0.15617 Eigenvalues --- 0.16341 0.16754 0.17081 0.17353 0.17993 Eigenvalues --- 0.18854 0.19160 0.19320 0.19834 0.21510 Eigenvalues --- 0.23182 0.24045 0.26774 0.27139 0.27822 Eigenvalues --- 0.28744 0.29202 0.29460 0.32060 0.32974 Eigenvalues --- 0.33094 0.33418 0.33483 0.33854 0.33866 Eigenvalues --- 0.34659 0.34755 0.34907 0.34992 0.35149 Eigenvalues --- 0.35558 0.35811 0.36052 0.36696 0.38095 Eigenvalues --- 0.38814 0.39256 0.40355 0.41188 0.41864 Eigenvalues --- 0.42940 0.43088 0.43476 0.43565 0.44797 Eigenvalues --- 0.45774 0.47046 0.48132 0.48757 0.54078 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 -0.84103 0.19934 0.18256 -0.16316 0.12812 D36 R14 D27 D26 D35 1 -0.12175 0.12130 -0.11402 0.10715 -0.09656 RFO step: Lambda0=1.455074880D-08 Lambda=-1.67388374D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08673795 RMS(Int)= 0.02265268 Iteration 2 RMS(Cart)= 0.02243834 RMS(Int)= 0.00192613 Iteration 3 RMS(Cart)= 0.00184070 RMS(Int)= 0.00005946 Iteration 4 RMS(Cart)= 0.00000622 RMS(Int)= 0.00005934 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69515 0.00138 0.00000 0.01523 0.01523 2.71038 R2 2.05451 0.00006 0.00000 0.00013 0.00013 2.05464 R3 2.06466 -0.00000 0.00000 -0.00006 -0.00006 2.06460 R4 2.06493 0.00011 0.00000 -0.00017 -0.00017 2.06476 R5 2.57343 0.00059 0.00000 0.00176 0.00176 2.57519 R6 2.64113 -0.00001 0.00000 -0.00110 -0.00110 2.64003 R7 2.64304 -0.00015 0.00000 0.00009 0.00009 2.64313 R8 2.62686 0.00005 0.00000 0.00094 0.00094 2.62779 R9 2.04241 -0.00006 0.00000 -0.00018 -0.00018 2.04223 R10 2.64367 -0.00032 0.00000 -0.00133 -0.00133 2.64234 R11 2.04695 -0.00026 0.00000 -0.00149 -0.00149 2.04545 R12 2.77169 -0.00065 0.00000 -0.00459 -0.00459 2.76710 R13 2.65286 0.00030 0.00000 0.00163 0.00163 2.65449 R14 2.60434 0.00439 0.00000 0.02240 0.02240 2.62674 R15 2.04061 -0.00038 0.00000 -0.00171 -0.00171 2.03890 R16 4.18625 -0.00012 0.00000 0.00424 0.00424 4.19050 R17 2.68849 0.00437 0.00000 0.02323 0.02323 2.71172 R18 2.05067 -0.00004 0.00000 -0.00125 -0.00125 2.04942 R19 4.34049 0.00037 0.00000 0.16761 0.16761 4.50810 R20 2.68752 0.00063 0.00000 0.00196 0.00196 2.68949 R21 2.68760 0.00029 0.00000 -0.00004 -0.00004 2.68756 R22 2.59708 -0.00037 0.00000 -0.00198 -0.00198 2.59510 R23 2.04412 -0.00009 0.00000 -0.00031 -0.00031 2.04381 R24 2.65167 0.00031 0.00000 0.00170 0.00170 2.65337 R25 2.04212 -0.00009 0.00000 -0.00035 -0.00035 2.04178 R26 2.65247 -0.00022 0.00000 -0.00107 -0.00107 2.65140 R27 2.68847 0.00004 0.00000 -0.00069 -0.00069 2.68778 R28 2.59505 0.00009 0.00000 0.00096 0.00096 2.59601 R29 2.04168 0.00010 0.00000 0.00029 0.00029 2.04197 R30 2.04804 0.00004 0.00000 0.00014 0.00014 2.04818 R31 2.35358 -0.00021 0.00000 -0.00169 -0.00169 2.35189 R32 2.35208 0.00071 0.00000 0.00396 0.00396 2.35604 R33 2.61428 -0.00001 0.00000 -0.00079 -0.00079 2.61349 R34 2.04896 -0.00004 0.00000 -0.00018 -0.00018 2.04879 R35 2.04705 0.00001 0.00000 -0.00002 -0.00002 2.04703 R36 1.82550 -0.00054 0.00000 -0.00550 -0.00550 1.82000 R37 1.84274 -0.00221 0.00000 -0.01175 -0.01175 1.83099 R38 1.82075 0.00097 0.00000 0.00402 0.00402 1.82477 A1 1.84642 0.00016 0.00000 -0.00006 -0.00006 1.84636 A2 1.94131 -0.00001 0.00000 -0.00369 -0.00369 1.93762 A3 1.93884 0.00010 0.00000 0.00124 0.00124 1.94008 A4 1.91010 -0.00006 0.00000 0.00301 0.00301 1.91311 A5 1.91182 -0.00012 0.00000 -0.00163 -0.00163 1.91018 A6 1.91408 -0.00006 0.00000 0.00113 0.00113 1.91522 A7 2.06718 0.00045 0.00000 0.00147 0.00147 2.06864 A8 2.17313 0.00016 0.00000 0.00142 0.00142 2.17455 A9 2.02636 -0.00005 0.00000 -0.00057 -0.00057 2.02579 A10 2.08369 -0.00011 0.00000 -0.00085 -0.00086 2.08284 A11 2.08955 0.00023 0.00000 0.00150 0.00149 2.09104 A12 2.11167 -0.00001 0.00000 0.00070 0.00071 2.11238 A13 2.08196 -0.00022 0.00000 -0.00220 -0.00220 2.07976 A14 2.12609 -0.00006 0.00000 -0.00021 -0.00022 2.12587 A15 2.06344 -0.00024 0.00000 -0.00469 -0.00470 2.05875 A16 2.09358 0.00030 0.00000 0.00496 0.00496 2.09854 A17 2.15599 -0.00011 0.00000 -0.00176 -0.00176 2.15423 A18 2.04840 -0.00015 0.00000 -0.00160 -0.00161 2.04679 A19 2.07875 0.00026 0.00000 0.00332 0.00332 2.08207 A20 2.15001 0.00160 0.00000 0.02401 0.02391 2.17392 A21 2.00323 -0.00168 0.00000 -0.03273 -0.03264 1.97059 A22 1.67152 -0.00042 0.00000 0.01753 0.01737 1.68889 A23 2.06470 0.00013 0.00000 0.00315 0.00313 2.06782 A24 1.91387 -0.00017 0.00000 -0.00430 -0.00471 1.90916 A25 1.43657 -0.00002 0.00000 -0.00863 -0.00840 1.42817 A26 2.18963 0.00017 0.00000 -0.00303 -0.00304 2.18659 A27 2.07478 -0.00023 0.00000 -0.00077 -0.00076 2.07402 A28 1.55971 0.00022 0.00000 0.01686 0.01684 1.57656 A29 2.01479 0.00007 0.00000 0.00469 0.00464 2.01943 A30 1.69407 -0.00031 0.00000 -0.01894 -0.01892 1.67515 A31 1.53841 -0.00005 0.00000 -0.00809 -0.00806 1.53036 A32 2.15906 0.00029 0.00000 0.00121 0.00120 2.16026 A33 2.08744 -0.00004 0.00000 -0.00130 -0.00130 2.08615 A34 2.03668 -0.00025 0.00000 0.00009 0.00009 2.03677 A35 2.12291 0.00011 0.00000 0.00029 0.00028 2.12320 A36 2.08899 0.00019 0.00000 0.00275 0.00275 2.09174 A37 2.07121 -0.00030 0.00000 -0.00297 -0.00298 2.06823 A38 2.09383 -0.00003 0.00000 -0.00034 -0.00034 2.09349 A39 2.10611 -0.00004 0.00000 -0.00079 -0.00080 2.10531 A40 2.08321 0.00006 0.00000 0.00116 0.00116 2.08437 A41 2.09541 0.00009 0.00000 0.00027 0.00027 2.09568 A42 2.09059 0.00092 0.00000 0.00870 0.00870 2.09929 A43 2.09717 -0.00101 0.00000 -0.00895 -0.00895 2.08822 A44 2.08648 0.00002 0.00000 0.00042 0.00042 2.08690 A45 2.08716 -0.00006 0.00000 -0.00081 -0.00081 2.08635 A46 2.10954 0.00004 0.00000 0.00039 0.00039 2.10993 A47 2.13100 0.00005 0.00000 -0.00070 -0.00070 2.13030 A48 2.07180 -0.00005 0.00000 0.00002 0.00002 2.07183 A49 2.08038 -0.00000 0.00000 0.00068 0.00068 2.08106 A50 2.08060 -0.00133 0.00000 -0.00939 -0.00959 2.07101 A51 2.07826 0.00029 0.00000 0.00410 0.00390 2.08216 A52 2.12419 0.00107 0.00000 0.00586 0.00566 2.12985 A53 2.12286 0.00018 0.00000 0.00174 0.00173 2.12458 A54 2.08077 -0.00010 0.00000 -0.00189 -0.00189 2.07887 A55 2.07956 -0.00008 0.00000 0.00015 0.00015 2.07971 A56 2.09575 -0.00009 0.00000 -0.00063 -0.00064 2.09512 A57 2.07652 0.00001 0.00000 0.00013 0.00013 2.07665 A58 2.11091 0.00008 0.00000 0.00050 0.00051 2.11142 A59 1.69037 -0.00029 0.00000 -0.04902 -0.04902 1.64134 A60 1.82750 -0.00059 0.00000 -0.00508 -0.00508 1.82242 A61 3.21977 -0.00037 0.00000 -0.06546 -0.06546 3.15430 A62 3.05180 -0.00023 0.00000 -0.02034 -0.02034 3.03146 D1 -3.09999 -0.00030 0.00000 -0.10115 -0.10115 3.08204 D2 -1.02748 -0.00029 0.00000 -0.09956 -0.09956 -1.12704 D3 1.10995 -0.00031 0.00000 -0.09983 -0.09983 1.01012 D4 -0.00953 -0.00012 0.00000 0.01924 0.01924 0.00971 D5 3.13158 -0.00012 0.00000 0.01582 0.01582 -3.13578 D6 -3.13731 0.00001 0.00000 -0.00001 -0.00001 -3.13732 D7 0.00548 0.00001 0.00000 0.00104 0.00105 0.00653 D8 0.00478 0.00001 0.00000 0.00351 0.00352 0.00829 D9 -3.13562 0.00001 0.00000 0.00456 0.00457 -3.13105 D10 3.14116 0.00000 0.00000 0.00030 0.00030 3.14146 D11 -0.00132 0.00000 0.00000 0.00159 0.00159 0.00027 D12 -0.00089 0.00000 0.00000 -0.00293 -0.00293 -0.00382 D13 3.13982 -0.00000 0.00000 -0.00164 -0.00164 3.13818 D14 -0.00250 0.00005 0.00000 0.00282 0.00283 0.00032 D15 -3.13120 0.00001 0.00000 -0.00267 -0.00264 -3.13384 D16 3.13791 0.00005 0.00000 0.00179 0.00179 3.13971 D17 0.00922 0.00001 0.00000 -0.00369 -0.00368 0.00554 D18 3.12789 -0.00015 0.00000 -0.01433 -0.01432 3.11357 D19 -0.00358 -0.00012 0.00000 -0.00939 -0.00938 -0.01296 D20 -0.02681 -0.00010 0.00000 -0.00882 -0.00880 -0.03561 D21 3.12490 -0.00008 0.00000 -0.00388 -0.00386 3.12104 D22 -0.42242 0.00007 0.00000 0.05455 0.05443 -0.36799 D23 3.10690 -0.00003 0.00000 0.07074 0.07058 -3.10570 D24 1.63777 0.00026 0.00000 0.07409 0.07437 1.71214 D25 2.70888 0.00004 0.00000 0.04950 0.04937 2.75826 D26 -0.04498 -0.00006 0.00000 0.06568 0.06552 0.02054 D27 -1.51411 0.00023 0.00000 0.06903 0.06931 -1.44480 D28 0.00757 0.00013 0.00000 0.00998 0.00999 0.01756 D29 -3.13464 0.00003 0.00000 0.00343 0.00343 -3.13121 D30 -3.12436 0.00016 0.00000 0.01473 0.01474 -3.10962 D31 0.01661 0.00006 0.00000 0.00818 0.00819 0.02480 D32 -3.01106 0.00027 0.00000 0.02760 0.02763 -2.98343 D33 0.23099 0.00014 0.00000 0.01620 0.01624 0.24723 D34 -1.29670 0.00006 0.00000 0.01610 0.01613 -1.28057 D35 -0.26996 0.00002 0.00000 0.00371 0.00367 -0.26629 D36 2.97209 -0.00011 0.00000 -0.00769 -0.00772 2.96437 D37 1.44439 -0.00019 0.00000 -0.00779 -0.00783 1.43656 D38 1.33176 -0.00005 0.00000 -0.00780 -0.00780 1.32397 D39 -1.70937 -0.00018 0.00000 -0.01920 -0.01919 -1.72856 D40 3.04612 -0.00025 0.00000 -0.01930 -0.01930 3.02682 D41 -2.72492 -0.00111 0.00000 0.12576 0.12577 -2.59915 D42 -0.48500 0.00043 0.00000 0.16072 0.16066 -0.32434 D43 1.56349 0.00055 0.00000 0.16105 0.16110 1.72459 D44 -0.02571 0.00009 0.00000 0.03679 0.03679 0.01107 D45 3.11904 0.00013 0.00000 0.03623 0.03623 -3.12792 D46 3.01848 0.00020 0.00000 0.04758 0.04760 3.06608 D47 -0.11995 0.00024 0.00000 0.04702 0.04704 -0.07291 D48 -1.67110 0.00001 0.00000 0.03012 0.03009 -1.64101 D49 1.47365 0.00004 0.00000 0.02956 0.02953 1.50319 D50 -1.11141 -0.00015 0.00000 0.37307 0.37306 -0.73835 D51 1.08495 0.00003 0.00000 0.37152 0.37148 1.45643 D52 3.09751 0.00009 0.00000 0.37425 0.37430 -2.81137 D53 3.13270 0.00003 0.00000 0.00187 0.00186 3.13457 D54 -0.02168 0.00004 0.00000 0.00786 0.00787 -0.01382 D55 -0.01197 -0.00001 0.00000 0.00241 0.00241 -0.00956 D56 3.11683 0.00000 0.00000 0.00840 0.00841 3.12524 D57 -3.13453 -0.00001 0.00000 -0.00127 -0.00126 -3.13579 D58 0.00450 -0.00002 0.00000 -0.00035 -0.00035 0.00415 D59 0.01001 0.00002 0.00000 -0.00179 -0.00179 0.00822 D60 -3.13415 0.00002 0.00000 -0.00088 -0.00087 -3.13502 D61 0.00603 0.00002 0.00000 -0.00087 -0.00087 0.00516 D62 3.13821 0.00001 0.00000 0.00264 0.00264 3.14085 D63 -3.12289 0.00000 0.00000 -0.00684 -0.00683 -3.12973 D64 0.00929 -0.00000 0.00000 -0.00333 -0.00332 0.00597 D65 0.00243 -0.00004 0.00000 -0.00140 -0.00140 0.00103 D66 3.13766 -0.00001 0.00000 0.00154 0.00156 3.13922 D67 -3.12987 -0.00003 0.00000 -0.00486 -0.00486 -3.13474 D68 0.00536 -0.00000 0.00000 -0.00191 -0.00190 0.00345 D69 -0.00437 0.00005 0.00000 0.00201 0.00201 -0.00236 D70 3.13749 0.00001 0.00000 -0.00032 -0.00033 3.13717 D71 -3.13958 0.00001 0.00000 -0.00101 -0.00099 -3.14057 D72 0.00229 -0.00003 0.00000 -0.00335 -0.00333 -0.00104 D73 -3.13151 -0.00104 0.00000 -0.01906 -0.01906 3.13261 D74 -0.00732 0.00101 0.00000 0.01723 0.01723 0.00991 D75 0.00371 -0.00101 0.00000 -0.01608 -0.01608 -0.01237 D76 3.12791 0.00105 0.00000 0.02021 0.02021 -3.13507 D77 -0.00210 -0.00004 0.00000 -0.00038 -0.00037 -0.00248 D78 -3.14112 -0.00004 0.00000 -0.00129 -0.00129 3.14078 D79 3.13921 0.00000 0.00000 0.00199 0.00200 3.14121 D80 0.00019 0.00000 0.00000 0.00108 0.00108 0.00128 D81 -0.00544 -0.00007 0.00000 -0.00400 -0.00401 -0.00945 D82 3.13706 -0.00007 0.00000 -0.00532 -0.00533 3.13173 D83 3.13677 0.00003 0.00000 0.00255 0.00255 3.13932 D84 -0.00392 0.00003 0.00000 0.00123 0.00123 -0.00269 Item Value Threshold Converged? Maximum Force 0.004390 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.739946 0.001800 NO RMS Displacement 0.097528 0.001200 NO Predicted change in Energy=-1.004474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.059608 -0.938491 -0.218027 2 8 0 -6.326315 0.055104 0.511478 3 6 0 -4.979626 0.140302 0.321187 4 6 0 -4.248952 -0.670472 -0.550877 5 6 0 -2.873441 -0.500473 -0.663800 6 6 0 -2.187343 0.467386 0.076240 7 6 0 -0.736535 0.654437 0.010694 8 6 0 0.163876 -0.310268 -0.426042 9 6 0 1.592313 -0.216392 -0.326422 10 6 0 2.273947 0.890126 0.253694 11 6 0 3.644277 0.930870 0.333716 12 6 0 4.407813 -0.134442 -0.169902 13 6 0 3.772309 -1.239647 -0.755759 14 6 0 2.400958 -1.272393 -0.830000 15 1 0 1.915713 -2.128445 -1.284356 16 1 0 4.368485 -2.052830 -1.144258 17 7 0 5.827602 -0.098297 -0.093321 18 8 0 6.474246 -1.063175 -0.540321 19 8 0 6.385320 0.883716 0.434902 20 1 0 4.144751 1.779663 0.776969 21 1 0 1.709347 1.728327 0.638877 22 1 0 -0.214686 -1.176754 -0.957127 23 1 0 -0.381864 1.424751 0.677730 24 6 0 -2.947028 1.279932 0.934037 25 6 0 -4.314860 1.121868 1.063432 26 1 0 -4.887502 1.749437 1.735484 27 1 0 -2.446609 2.046676 1.514649 28 1 0 -2.338049 -1.139932 -1.353764 29 1 0 -4.736099 -1.430759 -1.144653 30 1 0 -8.086223 -0.865202 0.132457 31 1 0 -7.023874 -0.741871 -1.292132 32 1 0 -6.676119 -1.940957 -0.013516 33 8 0 -0.755727 2.346136 -1.422889 34 1 0 0.089663 2.109210 -1.818804 35 1 0 -0.146320 -1.535536 1.597197 36 8 0 -0.252288 -2.120788 2.362087 37 1 0 -0.271822 -1.523738 3.120760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434269 0.000000 3 C 2.404344 1.362732 0.000000 4 C 2.842958 2.443460 1.397045 0.000000 5 C 4.232561 3.689483 2.411806 1.390569 0.000000 6 C 5.079572 4.182164 2.822026 2.436848 1.398264 7 C 6.524644 5.644079 4.285390 3.795763 2.520938 8 C 7.253734 6.567725 5.216989 4.429264 3.052540 9 C 8.682679 7.967462 6.613396 5.863185 4.487481 10 C 9.522689 8.644548 7.292538 6.755073 5.410283 11 C 10.879893 10.010557 8.660073 8.102460 6.747179 12 C 11.495676 10.757403 9.404290 8.681708 7.307159 13 C 10.849436 10.259847 8.925270 8.044039 6.687363 14 C 9.486217 8.929004 7.602234 6.682928 5.333177 15 H 9.116437 8.713434 7.434425 6.377050 5.096212 16 H 11.519591 11.025588 9.713112 8.747756 7.422004 17 N 12.915171 12.169922 10.817806 10.103152 8.728994 18 O 13.538265 12.892292 11.549101 10.730391 9.365422 19 O 13.583550 12.738843 11.389802 10.792358 9.425910 20 H 11.572210 10.615452 9.281676 8.844240 7.518634 21 H 9.205475 8.209005 6.882232 6.532310 5.259892 22 H 6.888832 6.405176 5.106210 4.086155 2.759053 23 H 7.139997 6.102464 4.787102 4.566596 3.422593 24 C 4.812688 3.619163 2.409522 2.775617 2.393395 25 C 3.663448 2.342773 1.398682 2.413051 2.773627 26 H 3.969786 2.537545 2.144304 3.389860 3.856825 27 H 5.761350 4.474911 3.387446 3.859758 3.378727 28 H 4.860411 4.562182 3.379703 2.125222 1.082406 29 H 2.549443 2.734839 2.162458 1.080703 2.136854 30 H 1.087266 2.021855 3.270719 3.902501 5.285844 31 H 1.092538 2.091594 2.749541 2.873108 4.204661 32 H 1.092624 2.093380 2.705873 2.791778 4.118036 33 O 7.209673 6.326298 5.074330 4.697122 3.628238 34 H 7.934925 7.128417 5.844130 5.306397 4.113935 35 H 7.172520 6.473118 5.272332 4.711066 3.690617 36 O 7.375257 6.712158 5.623658 5.153843 4.318780 37 H 7.587097 6.779231 5.724514 5.479648 4.705145 6 7 8 9 10 6 C 0.000000 7 C 1.464284 0.000000 8 C 2.526908 1.390012 0.000000 9 C 3.862057 2.509088 1.434981 0.000000 10 C 4.484786 3.029455 2.520989 1.423215 0.000000 11 C 5.855672 4.401394 3.772379 2.441833 1.373269 12 C 6.627131 5.207616 4.255294 2.821038 2.404695 13 C 6.254888 4.950220 3.740755 2.446173 2.792851 14 C 4.990051 3.776679 2.468482 1.422194 2.422191 15 H 5.042284 4.056600 2.666721 2.162908 3.406714 16 H 7.128813 5.892744 4.607721 3.427607 3.873286 17 N 8.036671 6.607974 5.677449 4.243342 3.704843 18 O 8.817363 7.432978 6.356155 4.959442 4.699825 19 O 8.590257 7.138161 6.393214 4.976220 4.115369 20 H 6.504499 5.067570 4.654290 3.422959 2.136587 21 H 4.134093 2.744120 2.770993 2.174266 1.081536 22 H 2.768107 2.135945 1.084508 2.141338 3.454182 23 H 2.130279 1.078940 2.127543 2.756637 2.742073 24 C 1.404695 2.475901 3.749169 4.943011 5.279526 25 C 2.435000 3.759143 4.932405 6.214284 6.642421 26 H 3.418714 4.626494 5.867793 7.078413 7.363455 27 H 2.151836 2.669188 4.016976 4.982360 5.021082 28 H 2.156640 2.765204 2.794394 4.166066 5.289193 29 H 3.404364 4.656112 5.077564 6.495613 7.515492 30 H 6.047788 7.506134 8.287581 9.711106 10.508520 31 H 5.169795 6.570972 7.252596 8.686046 9.565692 32 H 5.094829 6.481922 7.043781 8.452159 9.390959 33 O 2.797608 2.217516 2.982593 3.644459 3.756304 34 H 3.386965 2.479120 2.792700 3.145407 3.248463 35 H 3.238948 2.767910 2.385582 2.909175 3.680561 36 O 3.958305 3.669525 3.350349 3.775892 4.460133 37 H 4.111314 3.825299 3.773877 4.131249 4.530756 11 12 13 14 15 11 C 0.000000 12 C 1.404105 0.000000 13 C 2.431974 1.403059 0.000000 14 C 2.784680 2.399610 1.373749 0.000000 15 H 3.868527 3.380625 2.125165 1.083849 0.000000 16 H 3.407543 2.152006 1.080566 2.139860 2.457934 17 N 2.451215 1.422311 2.442485 3.696361 4.565407 18 O 3.570558 2.295626 2.716252 4.088931 4.740107 19 O 2.743316 2.304987 3.571299 4.703607 5.657416 20 H 1.080462 2.151643 3.406495 3.864998 4.948837 21 H 2.114950 3.377240 3.874235 3.411781 4.314638 22 H 4.582570 4.803502 3.992572 2.620477 2.356139 23 H 4.070881 5.107894 5.139170 4.158358 4.664102 24 C 6.627784 7.570523 7.372460 6.182810 6.339128 25 C 7.994800 8.898565 8.619078 7.376977 7.409229 26 H 8.684828 9.673799 9.493852 8.296675 8.392921 27 H 6.303849 7.387699 7.391185 6.325544 6.655518 28 H 6.551643 6.922370 6.140360 4.769703 4.367661 29 H 8.831397 9.286642 8.519434 7.145745 6.689759 30 H 11.868909 12.519040 11.897643 10.539122 10.180464 31 H 10.920205 11.502689 10.820954 9.451058 9.046483 32 H 10.718140 11.231273 10.498209 9.138214 8.687333 33 O 4.944560 5.863906 5.814294 4.838382 5.213220 34 H 4.319387 5.138023 5.089871 4.213676 4.645193 35 H 4.695548 5.081913 4.580350 3.528337 3.592614 36 O 5.348843 5.663311 5.166697 4.236615 4.242267 37 H 5.397087 5.887070 5.609198 4.776550 4.955404 16 17 18 19 20 16 H 0.000000 17 N 2.655878 0.000000 18 O 2.403828 1.244567 0.000000 19 O 3.896752 1.246764 2.179301 0.000000 20 H 4.292922 2.667607 3.904296 2.437187 0.000000 21 H 4.954567 4.564284 5.646880 4.756017 2.439856 22 H 4.669902 6.198263 6.702868 7.052897 5.545465 23 H 6.162713 6.439850 7.394571 6.793119 4.541592 24 C 8.303212 8.941426 9.819587 9.354081 7.111099 25 C 9.505424 10.280876 11.124354 10.721269 8.489981 26 H 10.412657 11.025973 11.923900 11.380575 9.083020 27 H 8.385776 8.697645 9.668284 8.973366 6.637883 28 H 6.771623 8.327759 8.850092 9.131903 7.422315 29 H 9.125811 10.699183 11.232639 11.468991 9.636853 30 H 12.576176 13.936773 14.577348 14.579977 12.530261 31 H 11.468493 12.923303 13.522859 13.617330 11.635184 32 H 11.102899 12.639018 13.190152 13.370902 11.469922 33 O 6.759149 7.147253 8.042067 7.522274 5.401384 34 H 6.007155 6.385478 7.243028 6.798259 4.826011 35 H 5.307225 6.372696 6.973092 7.061589 5.484215 36 O 5.800915 6.861819 7.401944 7.536506 6.087699 37 H 6.324774 7.040253 7.689283 7.571474 5.992657 21 22 23 24 25 21 H 0.000000 22 H 3.832574 0.000000 23 H 2.113488 3.077098 0.000000 24 C 4.687217 4.132493 2.582001 0.000000 25 C 6.069523 5.116419 3.963453 1.383001 0.000000 26 H 6.687406 6.135793 4.639507 2.151323 1.083243 27 H 4.259142 4.634831 2.313092 1.084171 2.132893 28 H 5.345928 2.160405 3.811985 3.385355 3.855691 29 H 7.396254 4.532424 5.516736 3.856108 3.401321 30 H 10.145740 7.952695 8.055951 5.626318 4.363294 31 H 9.278999 6.831281 7.258850 5.065983 4.044868 32 H 9.176344 6.574536 7.171014 5.017778 4.014505 33 O 3.272485 3.594498 2.324075 3.390234 4.510881 34 H 2.967937 3.410671 2.631256 4.181785 5.355553 35 H 3.874878 2.580304 3.108730 4.026239 4.972265 36 O 4.651145 3.451057 3.927429 4.567915 5.357781 37 H 4.545404 4.093021 3.830678 4.449612 5.251475 26 27 28 29 30 26 H 0.000000 27 H 2.468821 0.000000 28 H 4.938787 4.288829 0.000000 29 H 4.293222 4.940264 2.424655 0.000000 30 H 4.431461 6.495748 5.943554 3.629627 0.000000 31 H 4.465104 6.050238 4.703106 2.393790 1.781361 32 H 4.458380 6.010429 4.610505 2.302922 1.779593 33 O 5.234781 3.402629 3.828994 5.494153 8.152789 34 H 6.126546 4.189093 4.082520 6.022776 8.916258 35 H 5.769659 4.257979 3.697074 5.347410 8.101658 36 O 6.070954 4.785494 4.372645 5.733928 8.241255 37 H 5.825561 4.478521 4.943477 6.175124 8.392168 31 32 33 34 35 31 H 0.000000 32 H 1.787064 0.000000 33 O 6.988745 7.444228 0.000000 34 H 7.681696 8.089420 0.963103 0.000000 35 H 7.501925 6.737732 4.955772 5.000893 0.000000 36 O 7.817231 6.851381 5.876471 5.957321 0.968920 37 H 8.104020 7.142322 5.987891 6.142335 1.528768 36 37 36 O 0.000000 37 H 0.965627 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.995309 -0.901205 -0.637918 2 8 0 -6.295589 -0.047463 0.277856 3 6 0 -4.944704 0.077029 0.148814 4 6 0 -4.178849 -0.563889 -0.828133 5 6 0 -2.802453 -0.369367 -0.865237 6 6 0 -2.149946 0.456937 0.054871 7 6 0 -0.699931 0.660315 0.069796 8 6 0 0.223894 -0.207770 -0.500389 9 6 0 1.647497 -0.125272 -0.340027 10 6 0 2.298939 0.865623 0.446924 11 6 0 3.665645 0.898953 0.576810 12 6 0 4.455815 -0.057139 -0.081240 13 6 0 3.850640 -1.045487 -0.872129 14 6 0 2.482649 -1.071966 -0.994954 15 1 0 2.020910 -1.837366 -1.607887 16 1 0 4.467263 -1.774512 -1.378016 17 7 0 5.872109 -0.027468 0.046040 18 8 0 6.542618 -0.895268 -0.542421 19 8 0 6.402646 0.849329 0.756095 20 1 0 4.143025 1.659242 1.178032 21 1 0 1.713705 1.620026 0.954956 22 1 0 -0.128751 -0.969383 -1.187225 23 1 0 -0.374288 1.303226 0.872749 24 6 0 -2.944378 1.101952 1.017160 25 6 0 -4.313735 0.916324 1.072812 26 1 0 -4.913513 1.412900 1.825868 27 1 0 -2.470374 1.757320 1.739130 28 1 0 -2.239225 -0.874696 -1.639201 29 1 0 -4.639255 -1.210514 -1.561496 30 1 0 -8.032927 -0.896144 -0.313155 31 1 0 -6.928790 -0.518610 -1.659111 32 1 0 -6.607388 -1.921957 -0.600378 33 8 0 -0.693550 2.577589 -1.044383 34 1 0 0.166112 2.418466 -1.448396 35 1 0 -0.134861 -1.771312 1.265293 36 8 0 -0.257864 -2.482487 1.911749 37 1 0 -0.307153 -2.028241 2.762435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8867094 0.0962526 0.0934423 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1524.4016134504 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.15D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.06D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999982 -0.005922 0.000770 0.000599 Ang= -0.69 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= 26928048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 507. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2718 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 4.86D-14 for 1293 1224. Error on total polarization charges = 0.02481 SCF Done: E(RB3LYP) = -1012.42219454 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001617589 0.001423029 0.001279688 2 8 -0.001239208 -0.002192683 -0.001105846 3 6 -0.000715680 0.000020881 -0.000404704 4 6 0.000149685 -0.000066975 -0.000397192 5 6 -0.001070055 -0.000314955 0.000154374 6 6 -0.000102390 -0.001387631 -0.001782808 7 6 0.003778302 -0.002310603 0.000837735 8 6 -0.000060552 0.004526798 0.002522705 9 6 -0.005031570 -0.000096806 -0.000046564 10 6 -0.000567308 -0.000118750 -0.000134643 11 6 0.000789903 -0.000292619 -0.000214035 12 6 -0.000037359 0.000568036 -0.000419618 13 6 -0.000930422 -0.000140063 -0.000323131 14 6 -0.000094159 -0.000013142 0.000150990 15 1 0.000028723 0.000009857 0.000018835 16 1 -0.000195443 0.000106402 0.000070395 17 7 -0.000637256 -0.000336944 0.003004294 18 8 0.001907033 0.000651555 -0.000722887 19 8 -0.000856782 -0.000856321 -0.001585447 20 1 0.000168481 0.000088784 0.000058452 21 1 -0.000158483 -0.000052270 -0.000081319 22 1 0.000173650 -0.000025708 -0.000470667 23 1 0.001668203 0.000208946 -0.000446672 24 6 0.000560347 -0.000245885 0.000493654 25 6 0.000188095 0.000114511 -0.000047182 26 1 0.000032644 0.000053655 -0.000034635 27 1 -0.000042825 0.000053196 0.000043548 28 1 0.000429838 -0.000103010 -0.000091834 29 1 -0.000166981 0.000049569 -0.000059592 30 1 0.000167785 0.000379578 -0.000049355 31 1 0.000265892 0.000026818 0.000052296 32 1 -0.000078064 0.000307766 0.000183928 33 8 -0.001786789 -0.000314664 0.000868298 34 1 0.001775204 -0.000056360 -0.000946161 35 1 0.000175611 0.001579621 -0.002303299 36 8 -0.000087204 -0.000446359 0.002599263 37 1 -0.000018453 -0.000797255 -0.000670863 ------------------------------------------------------------------- Cartesian Forces: Max 0.005031570 RMS 0.001135108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007017031 RMS 0.000901195 Search for a saddle point. Step number 66 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 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 --- -0.06522 -0.00039 0.00053 0.00254 0.00317 Eigenvalues --- 0.00405 0.00513 0.00569 0.01053 0.01091 Eigenvalues --- 0.01335 0.01425 0.01529 0.01639 0.01681 Eigenvalues --- 0.01718 0.01736 0.01871 0.02051 0.02110 Eigenvalues --- 0.02116 0.02212 0.02281 0.02352 0.02489 Eigenvalues --- 0.02606 0.02681 0.02709 0.02724 0.02790 Eigenvalues --- 0.02909 0.03869 0.04640 0.05572 0.06270 Eigenvalues --- 0.07105 0.07735 0.08412 0.08494 0.09301 Eigenvalues --- 0.10403 0.10675 0.10887 0.11136 0.11219 Eigenvalues --- 0.11508 0.11736 0.11768 0.12048 0.12616 Eigenvalues --- 0.13124 0.13927 0.14802 0.15520 0.15622 Eigenvalues --- 0.16344 0.16754 0.17082 0.17369 0.17993 Eigenvalues --- 0.18855 0.19168 0.19322 0.19835 0.21521 Eigenvalues --- 0.23189 0.24081 0.26784 0.27165 0.27827 Eigenvalues --- 0.28760 0.29249 0.29463 0.32067 0.32978 Eigenvalues --- 0.33105 0.33459 0.33483 0.33857 0.33868 Eigenvalues --- 0.34660 0.34755 0.34907 0.35005 0.35153 Eigenvalues --- 0.35594 0.35825 0.36053 0.36720 0.38098 Eigenvalues --- 0.38882 0.39285 0.40401 0.41209 0.41969 Eigenvalues --- 0.42940 0.43099 0.43478 0.43568 0.44825 Eigenvalues --- 0.45775 0.47050 0.48135 0.48758 0.54085 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 0.84401 -0.19889 -0.18298 0.15558 -0.13962 D36 R14 D26 D27 D35 1 0.12440 -0.12182 -0.11789 0.10055 0.09620 RFO step: Lambda0=7.917070312D-08 Lambda=-7.90469269D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03836900 RMS(Int)= 0.03034344 Iteration 2 RMS(Cart)= 0.02519341 RMS(Int)= 0.00537016 Iteration 3 RMS(Cart)= 0.00514837 RMS(Int)= 0.00012546 Iteration 4 RMS(Cart)= 0.00011440 RMS(Int)= 0.00004238 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71038 -0.00324 0.00000 -0.01967 -0.01967 2.69070 R2 2.05464 -0.00015 0.00000 -0.00018 -0.00018 2.05446 R3 2.06460 -0.00005 0.00000 0.00031 0.00031 2.06491 R4 2.06476 -0.00027 0.00000 -0.00021 -0.00021 2.06455 R5 2.57519 -0.00067 0.00000 -0.00132 -0.00132 2.57387 R6 2.64003 0.00010 0.00000 0.00066 0.00066 2.64069 R7 2.64313 0.00029 0.00000 0.00015 0.00015 2.64328 R8 2.62779 -0.00017 0.00000 -0.00062 -0.00062 2.62718 R9 2.04223 0.00007 0.00000 0.00017 0.00017 2.04240 R10 2.64234 0.00059 0.00000 0.00114 0.00114 2.64348 R11 2.04545 0.00033 0.00000 0.00102 0.00102 2.04648 R12 2.76710 0.00017 0.00000 0.00326 0.00326 2.77036 R13 2.65449 -0.00028 0.00000 -0.00057 -0.00057 2.65392 R14 2.62674 -0.00702 0.00000 -0.01909 -0.01909 2.60766 R15 2.03890 0.00042 0.00000 0.00124 0.00124 2.04014 R16 4.19050 -0.00023 0.00000 -0.02378 -0.02378 4.16671 R17 2.71172 -0.00564 0.00000 -0.01916 -0.01916 2.69256 R18 2.04942 0.00019 0.00000 0.00105 0.00105 2.05047 R19 4.50810 -0.00050 0.00000 -0.08225 -0.08225 4.42584 R20 2.68949 -0.00058 0.00000 -0.00071 -0.00071 2.68877 R21 2.68756 -0.00017 0.00000 0.00090 0.00090 2.68846 R22 2.59510 0.00037 0.00000 0.00093 0.00093 2.59603 R23 2.04381 0.00001 0.00000 0.00049 0.00049 2.04430 R24 2.65337 -0.00034 0.00000 -0.00083 -0.00083 2.65254 R25 2.04178 0.00017 0.00000 0.00033 0.00033 2.04211 R26 2.65140 0.00054 0.00000 0.00166 0.00166 2.65306 R27 2.68778 0.00044 0.00000 0.00118 0.00118 2.68895 R28 2.59601 -0.00018 0.00000 -0.00118 -0.00118 2.59483 R29 2.04197 -0.00021 0.00000 -0.00033 -0.00033 2.04164 R30 2.04818 -0.00003 0.00000 -0.00016 -0.00016 2.04802 R31 2.35189 0.00074 0.00000 0.00269 0.00269 2.35458 R32 2.35604 -0.00173 0.00000 -0.00268 -0.00268 2.35336 R33 2.61349 -0.00011 0.00000 0.00020 0.00020 2.61369 R34 2.04879 0.00004 0.00000 0.00000 0.00000 2.04879 R35 2.04703 -0.00001 0.00000 0.00003 0.00003 2.04706 R36 1.82000 0.00196 0.00000 0.00515 0.00515 1.82515 R37 1.83099 0.00228 0.00000 0.00663 0.00663 1.83762 R38 1.82477 -0.00101 0.00000 -0.00387 -0.00387 1.82090 A1 1.84636 -0.00037 0.00000 -0.00015 -0.00015 1.84621 A2 1.93762 -0.00016 0.00000 0.00310 0.00310 1.94072 A3 1.94008 -0.00015 0.00000 -0.00022 -0.00022 1.93986 A4 1.91311 0.00021 0.00000 -0.00282 -0.00282 1.91029 A5 1.91018 0.00028 0.00000 0.00127 0.00127 1.91145 A6 1.91522 0.00020 0.00000 -0.00119 -0.00119 1.91402 A7 2.06864 -0.00079 0.00000 -0.00205 -0.00205 2.06659 A8 2.17455 -0.00017 0.00000 -0.00082 -0.00082 2.17373 A9 2.02579 0.00002 0.00000 0.00048 0.00048 2.02627 A10 2.08284 0.00016 0.00000 0.00035 0.00034 2.08318 A11 2.09104 -0.00028 0.00000 -0.00080 -0.00080 2.09024 A12 2.11238 -0.00000 0.00000 -0.00064 -0.00064 2.11174 A13 2.07976 0.00028 0.00000 0.00144 0.00144 2.08120 A14 2.12587 0.00004 0.00000 0.00047 0.00046 2.12633 A15 2.05875 0.00028 0.00000 0.00228 0.00228 2.06103 A16 2.09854 -0.00033 0.00000 -0.00276 -0.00276 2.09578 A17 2.15423 0.00049 0.00000 0.00476 0.00477 2.15900 A18 2.04679 0.00019 0.00000 0.00028 0.00027 2.04706 A19 2.08207 -0.00068 0.00000 -0.00507 -0.00507 2.07699 A20 2.17392 -0.00202 0.00000 -0.01455 -0.01463 2.15929 A21 1.97059 0.00217 0.00000 0.02179 0.02184 1.99243 A22 1.68889 0.00031 0.00000 -0.01108 -0.01122 1.67766 A23 2.06782 -0.00014 0.00000 -0.00392 -0.00391 2.06391 A24 1.90916 0.00036 0.00000 -0.00181 -0.00201 1.90715 A25 1.42817 -0.00007 0.00000 0.01223 0.01233 1.44050 A26 2.18659 0.00008 0.00000 0.00286 0.00278 2.18936 A27 2.07402 0.00014 0.00000 0.00015 -0.00005 2.07397 A28 1.57656 -0.00010 0.00000 0.00150 0.00152 1.57807 A29 2.01943 -0.00022 0.00000 -0.00456 -0.00447 2.01496 A30 1.67515 -0.00009 0.00000 -0.02293 -0.02291 1.65223 A31 1.53036 0.00021 0.00000 0.04220 0.04220 1.57256 A32 2.16026 0.00005 0.00000 0.00020 0.00020 2.16046 A33 2.08615 -0.00026 0.00000 0.00050 0.00049 2.08664 A34 2.03677 0.00021 0.00000 -0.00071 -0.00071 2.03607 A35 2.12320 -0.00016 0.00000 -0.00032 -0.00032 2.12288 A36 2.09174 -0.00010 0.00000 -0.00281 -0.00281 2.08892 A37 2.06823 0.00027 0.00000 0.00310 0.00310 2.07132 A38 2.09349 0.00019 0.00000 0.00117 0.00117 2.09465 A39 2.10531 0.00001 0.00000 0.00060 0.00059 2.10591 A40 2.08437 -0.00020 0.00000 -0.00178 -0.00178 2.08258 A41 2.09568 -0.00022 0.00000 -0.00102 -0.00102 2.09465 A42 2.09929 -0.00184 0.00000 -0.00918 -0.00919 2.09010 A43 2.08822 0.00206 0.00000 0.01020 0.01020 2.09841 A44 2.08690 -0.00005 0.00000 -0.00023 -0.00023 2.08667 A45 2.08635 0.00012 0.00000 0.00085 0.00085 2.08720 A46 2.10993 -0.00007 0.00000 -0.00062 -0.00062 2.10931 A47 2.13030 0.00003 0.00000 0.00109 0.00109 2.13139 A48 2.07183 0.00000 0.00000 -0.00047 -0.00047 2.07136 A49 2.08106 -0.00004 0.00000 -0.00063 -0.00063 2.08043 A50 2.07101 0.00284 0.00000 0.01189 0.01179 2.08279 A51 2.08216 -0.00156 0.00000 -0.00878 -0.00889 2.07327 A52 2.12985 -0.00124 0.00000 -0.00265 -0.00276 2.12709 A53 2.12458 -0.00022 0.00000 -0.00052 -0.00053 2.12405 A54 2.07887 0.00018 0.00000 0.00214 0.00214 2.08102 A55 2.07971 0.00004 0.00000 -0.00160 -0.00160 2.07811 A56 2.09512 0.00011 0.00000 0.00035 0.00035 2.09546 A57 2.07665 -0.00001 0.00000 -0.00001 -0.00000 2.07665 A58 2.11142 -0.00010 0.00000 -0.00034 -0.00034 2.11108 A59 1.64134 0.00076 0.00000 0.04050 0.04050 1.68184 A60 1.82242 0.00038 0.00000 0.00613 0.00613 1.82855 A61 3.15430 0.00027 0.00000 0.00000 0.00000 3.15431 A62 3.03146 -0.00003 0.00000 -0.00119 -0.00119 3.03028 D1 3.08204 0.00043 0.00000 0.01001 0.01001 3.09205 D2 -1.12704 0.00037 0.00000 0.00820 0.00820 -1.11884 D3 1.01012 0.00041 0.00000 0.00870 0.00870 1.01882 D4 0.00971 0.00031 0.00000 0.05270 0.05270 0.06241 D5 -3.13578 0.00034 0.00000 0.05211 0.05211 -3.08368 D6 -3.13732 0.00003 0.00000 -0.00173 -0.00173 -3.13905 D7 0.00653 0.00005 0.00000 -0.00184 -0.00184 0.00469 D8 0.00829 -0.00000 0.00000 -0.00112 -0.00112 0.00718 D9 -3.13105 0.00002 0.00000 -0.00123 -0.00123 -3.13227 D10 3.14146 -0.00005 0.00000 0.00110 0.00111 -3.14062 D11 0.00027 -0.00004 0.00000 0.00207 0.00207 0.00234 D12 -0.00382 -0.00002 0.00000 0.00054 0.00054 -0.00328 D13 3.13818 -0.00001 0.00000 0.00151 0.00151 3.13968 D14 0.00032 -0.00006 0.00000 -0.00353 -0.00353 -0.00320 D15 -3.13384 0.00001 0.00000 -0.00100 -0.00100 -3.13484 D16 3.13971 -0.00009 0.00000 -0.00342 -0.00342 3.13628 D17 0.00554 -0.00001 0.00000 -0.00090 -0.00089 0.00465 D18 3.11357 0.00014 0.00000 0.00558 0.00557 3.11914 D19 -0.01296 0.00014 0.00000 0.00839 0.00839 -0.00457 D20 -0.03561 0.00006 0.00000 0.00302 0.00301 -0.03260 D21 3.12104 0.00007 0.00000 0.00583 0.00584 3.12687 D22 -0.36799 0.00006 0.00000 0.00081 0.00076 -0.36723 D23 -3.10570 -0.00002 0.00000 -0.00827 -0.00832 -3.11402 D24 1.71214 -0.00024 0.00000 -0.01863 -0.01853 1.69361 D25 2.75826 0.00007 0.00000 -0.00201 -0.00206 2.75619 D26 0.02054 -0.00002 0.00000 -0.01109 -0.01114 0.00940 D27 -1.44480 -0.00024 0.00000 -0.02145 -0.02135 -1.46615 D28 0.01756 -0.00017 0.00000 -0.00898 -0.00898 0.00858 D29 -3.13121 -0.00002 0.00000 -0.00524 -0.00523 -3.13644 D30 -3.10962 -0.00018 0.00000 -0.00637 -0.00638 -3.11600 D31 0.02480 -0.00003 0.00000 -0.00263 -0.00263 0.02216 D32 -2.98343 -0.00031 0.00000 -0.01549 -0.01547 -2.99889 D33 0.24723 -0.00030 0.00000 0.00667 0.00671 0.25394 D34 -1.28057 -0.00049 0.00000 -0.04232 -0.04230 -1.32287 D35 -0.26629 0.00022 0.00000 -0.00078 -0.00079 -0.26708 D36 2.96437 0.00024 0.00000 0.02139 0.02139 2.98575 D37 1.43656 0.00005 0.00000 -0.02761 -0.02762 1.40894 D38 1.32397 0.00029 0.00000 0.01142 0.01140 1.33536 D39 -1.72856 0.00031 0.00000 0.03358 0.03357 -1.69499 D40 3.02682 0.00012 0.00000 -0.01542 -0.01544 3.01138 D41 -2.59915 0.00128 0.00000 -0.03255 -0.03257 -2.63173 D42 -0.32434 -0.00071 0.00000 -0.05638 -0.05639 -0.38074 D43 1.72459 -0.00087 0.00000 -0.05664 -0.05660 1.66799 D44 0.01107 -0.00016 0.00000 -0.02383 -0.02384 -0.01277 D45 -3.12792 -0.00015 0.00000 -0.02050 -0.02052 3.13475 D46 3.06608 -0.00016 0.00000 -0.04517 -0.04517 3.02091 D47 -0.07291 -0.00015 0.00000 -0.04185 -0.04184 -0.11475 D48 -1.64101 0.00001 0.00000 -0.00966 -0.00966 -1.65067 D49 1.50319 0.00002 0.00000 -0.00634 -0.00633 1.49685 D50 -0.73835 0.00004 0.00000 0.43555 0.43567 -0.30268 D51 1.45643 0.00009 0.00000 0.43611 0.43628 1.89271 D52 -2.81137 -0.00010 0.00000 0.43552 0.43524 -2.37614 D53 3.13457 -0.00001 0.00000 0.00139 0.00139 3.13596 D54 -0.01382 -0.00003 0.00000 -0.00324 -0.00323 -0.01705 D55 -0.00956 -0.00001 0.00000 -0.00184 -0.00184 -0.01140 D56 3.12524 -0.00003 0.00000 -0.00648 -0.00647 3.11877 D57 -3.13579 -0.00001 0.00000 -0.00210 -0.00210 -3.13789 D58 0.00415 -0.00000 0.00000 -0.00296 -0.00296 0.00119 D59 0.00822 0.00000 0.00000 0.00099 0.00099 0.00921 D60 -3.13502 0.00000 0.00000 0.00013 0.00013 -3.13489 D61 0.00516 -0.00001 0.00000 0.00118 0.00119 0.00635 D62 3.14085 -0.00000 0.00000 -0.00258 -0.00258 3.13827 D63 -3.12973 0.00001 0.00000 0.00578 0.00579 -3.12394 D64 0.00597 0.00002 0.00000 0.00201 0.00202 0.00798 D65 0.00103 0.00004 0.00000 0.00040 0.00040 0.00143 D66 3.13922 0.00000 0.00000 -0.00211 -0.00210 3.13712 D67 -3.13474 0.00003 0.00000 0.00412 0.00412 -3.13062 D68 0.00345 -0.00001 0.00000 0.00160 0.00161 0.00506 D69 -0.00236 -0.00006 0.00000 -0.00124 -0.00125 -0.00361 D70 3.13717 -0.00001 0.00000 0.00085 0.00084 3.13801 D71 -3.14057 -0.00001 0.00000 0.00130 0.00131 -3.13926 D72 -0.00104 0.00004 0.00000 0.00339 0.00340 0.00235 D73 3.13261 0.00108 0.00000 0.01888 0.01888 -3.13170 D74 0.00991 -0.00101 0.00000 -0.00799 -0.00799 0.00192 D75 -0.01237 0.00103 0.00000 0.01634 0.01634 0.00397 D76 -3.13507 -0.00106 0.00000 -0.01053 -0.01053 3.13759 D77 -0.00248 0.00004 0.00000 0.00052 0.00052 -0.00196 D78 3.14078 0.00003 0.00000 0.00138 0.00138 -3.14103 D79 3.14121 -0.00001 0.00000 -0.00160 -0.00160 3.13961 D80 0.00128 -0.00001 0.00000 -0.00074 -0.00073 0.00054 D81 -0.00945 0.00011 0.00000 0.00468 0.00468 -0.00477 D82 3.13173 0.00010 0.00000 0.00369 0.00369 3.13542 D83 3.13932 -0.00004 0.00000 0.00092 0.00092 3.14024 D84 -0.00269 -0.00005 0.00000 -0.00007 -0.00006 -0.00275 Item Value Threshold Converged? Maximum Force 0.007017 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.533815 0.001800 NO RMS Displacement 0.054025 0.001200 NO Predicted change in Energy=-6.126428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.031758 -0.957906 -0.220045 2 8 0 -6.319931 0.056297 0.481431 3 6 0 -4.971703 0.140248 0.307157 4 6 0 -4.235149 -0.657856 -0.572175 5 6 0 -2.858561 -0.489231 -0.668852 6 6 0 -2.177250 0.467194 0.091342 7 6 0 -0.725005 0.661493 0.042179 8 6 0 0.161458 -0.297423 -0.403713 9 6 0 1.581180 -0.214856 -0.315699 10 6 0 2.276208 0.895055 0.240628 11 6 0 3.647923 0.925324 0.309222 12 6 0 4.399546 -0.152927 -0.183437 13 6 0 3.749870 -1.262043 -0.748080 14 6 0 2.378326 -1.284536 -0.809998 15 1 0 1.882792 -2.143836 -1.246576 16 1 0 4.335284 -2.086696 -1.128185 17 7 0 5.820260 -0.113345 -0.114554 18 8 0 6.480088 -1.070033 -0.563848 19 8 0 6.368763 0.885487 0.387803 20 1 0 4.159837 1.777836 0.732242 21 1 0 1.718987 1.744834 0.611653 22 1 0 -0.222724 -1.148624 -0.956183 23 1 0 -0.358334 1.424140 0.712587 24 6 0 -2.941658 1.262778 0.960275 25 6 0 -4.311223 1.106300 1.073345 26 1 0 -4.888371 1.722856 1.751731 27 1 0 -2.446355 2.017366 1.560860 28 1 0 -2.315404 -1.117858 -1.363536 29 1 0 -4.719588 -1.406410 -1.182991 30 1 0 -8.065788 -0.871665 0.104434 31 1 0 -6.975453 -0.804753 -1.300497 32 1 0 -6.652113 -1.951153 0.030778 33 8 0 -0.760577 2.340306 -1.386819 34 1 0 0.102274 2.162296 -1.782578 35 1 0 -0.085144 -1.482283 1.601411 36 8 0 -0.166672 -2.063088 2.377062 37 1 0 -0.554305 -1.506208 3.061248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423859 0.000000 3 C 2.393264 1.362035 0.000000 4 C 2.834616 2.442626 1.397393 0.000000 5 C 4.223347 3.688067 2.411266 1.390243 0.000000 6 C 5.068937 4.181246 2.821779 2.437405 1.398867 7 C 6.516621 5.644679 4.286764 3.799897 2.526221 8 C 7.225810 6.551107 5.200599 4.414572 3.037697 9 C 8.645460 7.945848 6.591989 5.838811 4.462208 10 C 9.501786 8.640320 7.287412 6.743142 5.395300 11 C 10.857360 10.007146 8.655304 8.088643 6.729928 12 C 11.459671 10.742115 9.388660 8.658177 7.282091 13 C 10.798835 10.229889 8.896391 8.009776 6.653937 14 C 9.434215 8.895241 7.569740 6.647356 5.298813 15 H 9.051486 8.666675 7.390211 6.331836 5.054890 16 H 11.458994 10.987124 9.676750 8.706495 7.383380 17 N 12.880171 12.155996 10.803176 10.080534 8.704624 18 O 13.516685 12.891925 11.548461 10.723165 9.357282 19 O 13.540368 12.716104 11.365212 10.758551 9.388817 20 H 11.560404 10.623189 9.286948 8.837980 7.507367 21 H 9.196307 8.215371 6.887143 6.528867 5.252113 22 H 6.851366 6.379224 5.080356 4.060525 2.732214 23 H 7.146925 6.120872 4.805822 4.584214 3.438095 24 C 4.801408 3.619064 2.409921 2.776754 2.393846 25 C 3.651728 2.342601 1.398761 2.413663 2.773300 26 H 3.958345 2.537803 2.144385 3.390432 3.856511 27 H 5.748894 4.473874 3.387141 3.860886 3.380023 28 H 4.855631 4.562760 3.380823 2.126799 1.082948 29 H 2.544514 2.733297 2.162465 1.080791 2.137516 30 H 1.087172 2.012773 3.261661 3.895807 5.278204 31 H 1.092704 2.084798 2.737260 2.839242 4.177000 32 H 1.092513 2.084056 2.697058 2.806757 4.125256 33 O 7.181036 6.293924 5.044144 4.661038 3.594898 34 H 7.941762 7.127812 5.848155 5.313339 4.127654 35 H 7.200564 6.518754 5.309063 4.756753 3.719152 36 O 7.422655 6.778481 5.676928 5.217775 4.359000 37 H 7.281821 6.506868 5.459783 5.241190 4.500832 6 7 8 9 10 6 C 0.000000 7 C 1.466009 0.000000 8 C 2.509836 1.379912 0.000000 9 C 3.841441 2.492901 1.424842 0.000000 10 C 4.476454 3.016822 2.511842 1.422837 0.000000 11 C 5.847221 4.389011 3.762821 2.441713 1.373762 12 C 6.611679 5.193767 4.246268 2.822148 2.405548 13 C 6.231023 4.934472 3.731726 2.446788 2.793259 14 C 4.963290 3.760838 2.460480 1.422670 2.421748 15 H 5.009135 4.041208 2.661324 2.162976 3.406084 16 H 7.100895 5.876123 4.598607 3.427683 3.873536 17 N 8.021196 6.592833 5.669175 4.245064 3.701801 18 O 8.817134 7.434973 6.367704 4.979177 4.709709 19 O 8.561379 7.105715 6.368392 4.962522 4.095211 20 H 6.502861 5.058072 4.645872 3.423225 2.137532 21 H 4.133249 2.733318 2.761825 2.172408 1.081794 22 H 2.743783 2.127330 1.085063 2.129839 3.442912 23 H 2.147125 1.079595 2.116622 2.739597 2.728276 24 C 1.404392 2.473457 3.731490 4.926213 5.280079 25 C 2.434466 3.757940 4.914978 6.196395 6.643214 26 H 3.418151 4.624140 5.850491 7.062867 7.368846 27 H 2.152890 2.666051 4.002310 4.972457 5.030428 28 H 2.155956 2.769746 2.780147 4.134821 5.263845 29 H 3.405554 4.661969 5.065741 6.470832 7.500973 30 H 6.038841 7.499436 8.262902 9.678425 10.492700 31 H 5.155368 6.559021 7.210902 8.633295 9.531928 32 H 5.086892 6.477396 7.024839 8.421514 9.373359 33 O 2.774973 2.204930 2.962138 3.627668 3.736228 34 H 3.403113 2.503306 2.820460 3.160656 3.228816 35 H 3.233833 2.726977 2.342056 2.838718 3.616553 36 O 3.958442 3.631357 3.310279 3.704310 4.391199 37 H 3.917730 3.720597 3.738908 4.199007 4.661949 11 12 13 14 15 11 C 0.000000 12 C 1.403665 0.000000 13 C 2.431636 1.403937 0.000000 14 C 2.783525 2.399677 1.373126 0.000000 15 H 3.867290 3.380538 2.124156 1.083766 0.000000 16 H 3.407473 2.153170 1.080390 2.138782 2.456013 17 N 2.444886 1.422934 2.450995 3.701654 4.572530 18 O 3.572794 2.305309 2.743155 4.114736 4.770147 19 O 2.722267 2.298355 3.572214 4.697587 5.654373 20 H 1.080638 2.150296 3.405920 3.863989 4.947743 21 H 2.117511 3.379210 3.874876 3.410704 4.312957 22 H 4.569947 4.791026 3.979658 2.608698 2.346907 23 H 4.057291 5.091898 5.121178 4.140592 4.646656 24 C 6.630258 7.563437 7.353213 6.158320 6.304801 25 C 7.997789 8.890593 8.596968 7.349363 7.369615 26 H 8.693975 9.671031 9.475120 8.271140 8.354028 27 H 6.316595 7.390475 7.380985 6.308809 6.628635 28 H 6.521808 6.885803 6.098125 4.729195 4.323327 29 H 8.813564 9.258992 8.481846 7.108752 6.643738 30 H 11.852516 12.489356 11.852804 10.492196 10.120172 31 H 10.883036 11.448289 10.749272 9.378911 8.959049 32 H 10.697775 11.199048 10.453839 9.093960 8.632112 33 O 4.930883 5.855870 5.807671 4.829588 5.207168 34 H 4.298529 5.136541 5.108937 4.243463 4.690449 35 H 4.626241 5.006528 4.502883 3.452924 3.524408 36 O 5.268558 5.572722 5.074199 4.152169 4.163841 37 H 5.580744 6.074537 5.752958 4.861688 4.990326 16 17 18 19 20 16 H 0.000000 17 N 2.669592 0.000000 18 O 2.439727 1.245990 0.000000 19 O 3.907318 1.245344 2.177634 0.000000 20 H 4.292619 2.655303 3.895353 2.407132 0.000000 21 H 4.955065 4.560772 5.654499 4.733815 2.444049 22 H 4.656716 6.188522 6.714745 7.027917 5.533695 23 H 6.143652 6.420518 7.390142 6.756439 4.532036 24 C 8.278558 8.934214 9.825185 9.335631 7.123798 25 C 9.476499 10.273538 11.129655 10.704243 8.504479 26 H 10.386646 11.024039 11.933315 11.370337 9.105627 27 H 8.370479 8.699648 9.681312 8.964571 6.662263 28 H 6.725005 8.292047 8.831901 9.082695 7.396355 29 H 9.080556 10.672487 11.221819 11.431173 9.625576 30 H 12.521272 13.908463 14.562571 14.543870 12.525171 31 H 11.384456 12.869141 13.478302 13.556378 11.610188 32 H 11.049184 12.607885 13.175153 13.331062 11.458432 33 O 6.755223 7.137680 8.045802 7.489544 5.386767 34 H 6.033286 6.376222 7.253259 6.753494 4.789148 35 H 5.230315 6.300185 6.925357 6.980838 5.422517 36 O 5.705692 6.771485 7.335839 7.440643 6.014716 37 H 6.465013 7.256781 7.925544 7.797204 6.199383 21 22 23 24 25 21 H 0.000000 22 H 3.821053 0.000000 23 H 2.104352 3.069576 0.000000 24 C 4.698460 4.108561 2.600182 0.000000 25 C 6.081473 5.091118 3.982022 1.383105 0.000000 26 H 6.705031 6.111175 4.657283 2.151225 1.083259 27 H 4.280811 4.615575 2.330519 1.084172 2.132004 28 H 5.326602 2.132180 3.821278 3.385221 3.855977 29 H 7.389610 4.509953 5.534055 3.857355 3.401694 30 H 10.141261 7.919297 8.065074 5.616496 4.352918 31 H 9.260129 6.770240 7.266824 5.065301 4.047885 32 H 9.169136 6.554021 7.174198 4.996079 3.989327 33 O 3.239864 3.556313 2.325654 3.380389 4.492468 34 H 2.918968 3.427936 2.642515 4.194984 5.361938 35 H 3.827374 2.582934 3.051546 4.013239 4.983909 36 O 4.601375 3.456864 3.868846 4.557326 5.377917 37 H 4.662365 4.046921 3.760525 4.216732 4.989127 26 27 28 29 30 26 H 0.000000 27 H 2.467105 0.000000 28 H 4.939099 4.289390 0.000000 29 H 4.293412 4.941513 2.428159 0.000000 30 H 4.420533 6.484266 5.939904 3.624979 0.000000 31 H 4.478930 6.055117 4.670981 2.337676 1.779645 32 H 4.423891 5.981529 4.630933 2.346196 1.780224 33 O 5.222109 3.411005 3.791692 5.454649 8.118294 34 H 6.131149 4.206554 4.096361 6.028725 8.915323 35 H 5.776375 4.221908 3.727972 5.407099 8.142756 36 O 6.084312 4.744812 4.416173 5.816721 8.305442 37 H 5.561099 4.271603 4.778179 5.947529 8.097393 31 32 33 34 35 31 H 0.000000 32 H 1.786359 0.000000 33 O 6.965883 7.425389 0.000000 34 H 7.689604 8.113598 0.965828 0.000000 35 H 7.507095 6.768442 4.898767 4.976893 0.000000 36 O 7.840111 6.897718 5.823178 5.935386 0.972428 37 H 7.794100 6.823854 5.884175 6.111601 1.533560 36 37 36 O 0.000000 37 H 0.963579 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.970226 -0.933641 -0.635532 2 8 0 -6.292970 -0.040462 0.242495 3 6 0 -4.940942 0.078948 0.128917 4 6 0 -4.167499 -0.563170 -0.841741 5 6 0 -2.790586 -0.372438 -0.864273 6 6 0 -2.145027 0.454104 0.061422 7 6 0 -0.694314 0.663044 0.092394 8 6 0 0.217012 -0.206320 -0.471385 9 6 0 1.632151 -0.129860 -0.324040 10 6 0 2.296129 0.880946 0.425542 11 6 0 3.664515 0.908590 0.543762 12 6 0 4.443959 -0.071928 -0.089741 13 6 0 3.825564 -1.080326 -0.845888 14 6 0 2.457044 -1.101366 -0.956272 15 1 0 1.985712 -1.882725 -1.540971 16 1 0 4.432355 -1.829635 -1.333314 17 7 0 5.861200 -0.034824 0.031887 18 8 0 6.546104 -0.902892 -0.542443 19 8 0 6.381749 0.874056 0.705569 20 1 0 4.152729 1.685529 1.114545 21 1 0 1.717511 1.656690 0.908969 22 1 0 -0.139433 -0.960398 -1.165413 23 1 0 -0.358097 1.310700 0.888023 24 6 0 -2.945947 1.095224 1.020489 25 6 0 -4.316505 0.913899 1.061371 26 1 0 -4.922117 1.410048 1.810049 27 1 0 -2.478854 1.746938 1.750230 28 1 0 -2.218286 -0.878106 -1.632094 29 1 0 -4.623479 -1.207219 -1.580248 30 1 0 -8.015004 -0.907132 -0.336072 31 1 0 -6.881306 -0.608929 -1.675079 32 1 0 -6.587227 -1.951804 -0.534342 33 8 0 -0.703875 2.548939 -1.049984 34 1 0 0.173163 2.442181 -1.440152 35 1 0 -0.079548 -1.698806 1.308999 36 8 0 -0.178983 -2.396937 1.978582 37 1 0 -0.594679 -1.959411 2.729750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8952419 0.0966318 0.0938794 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.5255473813 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.00D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999959 0.008990 -0.000181 -0.000439 Ang= 1.03 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= 26730675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1955 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2873 1023. Error on total polarization charges = 0.02487 SCF Done: E(RB3LYP) = -1012.42245152 A.U. after 15 cycles NFock= 15 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 -0.001447535 -0.001163745 -0.001265374 2 8 0.001383732 0.001311085 0.001572342 3 6 0.000443343 0.000463925 0.000015435 4 6 -0.000085168 -0.000034157 0.000121916 5 6 0.000441529 0.000157329 -0.000169325 6 6 0.000102182 0.000364990 0.000795992 7 6 -0.001744733 0.001696216 -0.000002174 8 6 0.000256502 -0.002092341 -0.001795603 9 6 0.001624457 -0.000088512 0.000135860 10 6 0.000178667 0.000082628 0.000181091 11 6 -0.000523315 0.000277562 0.000137016 12 6 0.000335705 -0.000614042 0.000067254 13 6 0.000545967 0.000140132 0.000207841 14 6 0.000114474 -0.000073446 -0.000142496 15 1 -0.000033597 -0.000031254 -0.000050645 16 1 0.000141298 -0.000084267 -0.000062358 17 7 -0.000381665 0.000692805 -0.001144312 18 8 -0.001119597 0.000113047 0.000556596 19 8 0.001001584 -0.000292065 0.000419520 20 1 -0.000122363 -0.000082188 -0.000002989 21 1 0.000284943 -0.000035913 0.000024468 22 1 -0.000028706 -0.000307846 0.000625151 23 1 -0.000504182 0.000023273 0.000067482 24 6 -0.000221432 0.000059950 -0.000018405 25 6 -0.000084320 -0.000047210 -0.000124546 26 1 -0.000011502 -0.000026431 0.000013546 27 1 0.000126859 -0.000014944 -0.000084095 28 1 -0.000142456 0.000059628 0.000009763 29 1 0.000045349 -0.000009551 0.000017944 30 1 -0.000206595 -0.000153579 -0.000182226 31 1 -0.000034781 -0.000152743 -0.000138103 32 1 -0.000072677 -0.000207646 0.000007375 33 8 0.000135389 -0.000079168 -0.000093383 34 1 -0.000317938 0.000043690 0.000441948 35 1 -0.000395189 0.000025038 0.000432641 36 8 0.000722485 -0.000652076 -0.000960845 37 1 -0.000406716 0.000731826 0.000385697 ------------------------------------------------------------------- Cartesian Forces: Max 0.002092341 RMS 0.000597177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003290759 RMS 0.000485851 Search for a saddle point. Step number 67 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 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 --- -0.06335 -0.00056 0.00001 0.00257 0.00334 Eigenvalues --- 0.00383 0.00499 0.00552 0.00957 0.01057 Eigenvalues --- 0.01333 0.01424 0.01529 0.01628 0.01682 Eigenvalues --- 0.01718 0.01735 0.01871 0.02045 0.02102 Eigenvalues --- 0.02112 0.02211 0.02281 0.02350 0.02489 Eigenvalues --- 0.02606 0.02681 0.02709 0.02725 0.02779 Eigenvalues --- 0.02903 0.03825 0.04656 0.05536 0.06255 Eigenvalues --- 0.07124 0.07751 0.08412 0.08494 0.09304 Eigenvalues --- 0.10403 0.10670 0.10887 0.11135 0.11218 Eigenvalues --- 0.11521 0.11759 0.11781 0.12042 0.12616 Eigenvalues --- 0.13119 0.13927 0.14792 0.15513 0.15630 Eigenvalues --- 0.16347 0.16754 0.17081 0.17358 0.17992 Eigenvalues --- 0.18854 0.19173 0.19321 0.19835 0.21529 Eigenvalues --- 0.23183 0.24034 0.26818 0.27183 0.27831 Eigenvalues --- 0.28786 0.29283 0.29435 0.32061 0.32980 Eigenvalues --- 0.33113 0.33483 0.33519 0.33857 0.33870 Eigenvalues --- 0.34660 0.34755 0.34905 0.35008 0.35152 Eigenvalues --- 0.35583 0.35842 0.36049 0.36693 0.38105 Eigenvalues --- 0.38897 0.39289 0.40439 0.41233 0.41994 Eigenvalues --- 0.42940 0.43116 0.43486 0.43568 0.44857 Eigenvalues --- 0.45769 0.47055 0.48136 0.48758 0.54095 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 0.84687 -0.19808 -0.18432 0.14997 -0.14792 D26 R14 D36 D27 D35 1 -0.12500 -0.11908 0.11227 0.09700 0.09600 RFO step: Lambda0=3.084031528D-06 Lambda=-6.10445483D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06860813 RMS(Int)= 0.03395746 Iteration 2 RMS(Cart)= 0.02578330 RMS(Int)= 0.00869566 Iteration 3 RMS(Cart)= 0.00841569 RMS(Int)= 0.00029617 Iteration 4 RMS(Cart)= 0.00029454 RMS(Int)= 0.00002264 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69070 0.00286 0.00000 0.02007 0.02007 2.71077 R2 2.05446 0.00013 0.00000 0.00013 0.00013 2.05459 R3 2.06491 0.00011 0.00000 -0.00036 -0.00036 2.06455 R4 2.06455 0.00017 0.00000 0.00022 0.00022 2.06477 R5 2.57387 0.00040 0.00000 0.00122 0.00122 2.57509 R6 2.64069 -0.00004 0.00000 0.00014 0.00014 2.64083 R7 2.64328 -0.00010 0.00000 -0.00095 -0.00095 2.64233 R8 2.62718 0.00002 0.00000 -0.00007 -0.00007 2.62710 R9 2.04240 -0.00002 0.00000 0.00004 0.00004 2.04244 R10 2.64348 -0.00023 0.00000 -0.00042 -0.00042 2.64306 R11 2.04648 -0.00011 0.00000 -0.00050 -0.00050 2.04598 R12 2.77036 -0.00029 0.00000 -0.00247 -0.00247 2.76789 R13 2.65392 0.00002 0.00000 -0.00022 -0.00022 2.65370 R14 2.60766 0.00329 0.00000 0.01607 0.01607 2.62372 R15 2.04014 -0.00011 0.00000 -0.00082 -0.00082 2.03932 R16 4.16671 -0.00025 0.00000 -0.01424 -0.01424 4.15247 R17 2.69256 0.00206 0.00000 0.00957 0.00957 2.70213 R18 2.05047 -0.00007 0.00000 -0.00061 -0.00061 2.04987 R19 4.42584 -0.00017 0.00000 0.00598 0.00598 4.43183 R20 2.68877 0.00042 0.00000 0.00175 0.00175 2.69052 R21 2.68846 0.00019 0.00000 0.00059 0.00059 2.68904 R22 2.59603 -0.00016 0.00000 -0.00101 -0.00101 2.59502 R23 2.04430 -0.00017 0.00000 -0.00026 -0.00026 2.04403 R24 2.65254 0.00030 0.00000 0.00125 0.00125 2.65379 R25 2.04211 -0.00012 0.00000 -0.00033 -0.00033 2.04178 R26 2.65306 -0.00036 0.00000 -0.00047 -0.00047 2.65259 R27 2.68895 -0.00049 0.00000 -0.00073 -0.00073 2.68822 R28 2.59483 0.00005 0.00000 0.00018 0.00018 2.59501 R29 2.04164 0.00016 0.00000 0.00028 0.00028 2.04192 R30 2.04802 0.00006 0.00000 0.00017 0.00017 2.04819 R31 2.35458 -0.00088 0.00000 -0.00138 -0.00138 2.35320 R32 2.35336 0.00038 0.00000 0.00321 0.00321 2.35657 R33 2.61369 0.00006 0.00000 0.00082 0.00082 2.61451 R34 2.04879 -0.00000 0.00000 0.00039 0.00039 2.04918 R35 2.04706 -0.00000 0.00000 -0.00003 -0.00003 2.04703 R36 1.82515 -0.00047 0.00000 -0.00184 -0.00184 1.82331 R37 1.83762 -0.00054 0.00000 -0.00784 -0.00784 1.82978 R38 1.82090 0.00087 0.00000 0.00403 0.00403 1.82493 A1 1.84621 0.00036 0.00000 0.00019 0.00019 1.84641 A2 1.94072 0.00016 0.00000 -0.00187 -0.00187 1.93885 A3 1.93986 0.00007 0.00000 -0.00175 -0.00175 1.93811 A4 1.91029 -0.00021 0.00000 0.00190 0.00190 1.91219 A5 1.91145 -0.00020 0.00000 0.00053 0.00053 1.91198 A6 1.91402 -0.00018 0.00000 0.00105 0.00104 1.91507 A7 2.06659 0.00061 0.00000 0.00144 0.00144 2.06803 A8 2.17373 -0.00010 0.00000 -0.00066 -0.00066 2.17307 A9 2.02627 0.00010 0.00000 0.00045 0.00045 2.02671 A10 2.08318 -0.00000 0.00000 0.00022 0.00021 2.08339 A11 2.09024 0.00006 0.00000 0.00057 0.00056 2.09081 A12 2.11174 0.00001 0.00000 -0.00026 -0.00026 2.11148 A13 2.08120 -0.00006 0.00000 -0.00030 -0.00030 2.08090 A14 2.12633 -0.00005 0.00000 -0.00093 -0.00093 2.12540 A15 2.06103 -0.00007 0.00000 -0.00006 -0.00006 2.06097 A16 2.09578 0.00012 0.00000 0.00100 0.00100 2.09678 A17 2.15900 -0.00036 0.00000 -0.00260 -0.00261 2.15639 A18 2.04706 0.00005 0.00000 0.00068 0.00068 2.04774 A19 2.07699 0.00031 0.00000 0.00203 0.00202 2.07902 A20 2.15929 0.00034 0.00000 0.00342 0.00338 2.16267 A21 1.99243 -0.00055 0.00000 -0.01020 -0.01020 1.98222 A22 1.67766 -0.00031 0.00000 0.00070 0.00066 1.67832 A23 2.06391 0.00018 0.00000 0.00235 0.00232 2.06623 A24 1.90715 0.00036 0.00000 0.00965 0.00962 1.91676 A25 1.44050 -0.00013 0.00000 -0.00200 -0.00200 1.43850 A26 2.18936 0.00011 0.00000 -0.00279 -0.00288 2.18648 A27 2.07397 -0.00003 0.00000 -0.00261 -0.00261 2.07136 A28 1.57807 -0.00017 0.00000 -0.00217 -0.00227 1.57580 A29 2.01496 -0.00005 0.00000 0.00585 0.00593 2.02089 A30 1.65223 -0.00001 0.00000 -0.03644 -0.03648 1.61576 A31 1.57256 -0.00011 0.00000 0.03712 0.03721 1.60976 A32 2.16046 0.00021 0.00000 -0.00132 -0.00132 2.15914 A33 2.08664 -0.00005 0.00000 0.00139 0.00139 2.08803 A34 2.03607 -0.00016 0.00000 -0.00008 -0.00008 2.03599 A35 2.12288 0.00010 0.00000 0.00058 0.00058 2.12346 A36 2.08892 0.00019 0.00000 0.00141 0.00141 2.09033 A37 2.07132 -0.00029 0.00000 -0.00198 -0.00198 2.06934 A38 2.09465 -0.00013 0.00000 -0.00065 -0.00065 2.09400 A39 2.10591 -0.00001 0.00000 -0.00087 -0.00087 2.10503 A40 2.08258 0.00014 0.00000 0.00153 0.00153 2.08412 A41 2.09465 0.00012 0.00000 0.00010 0.00010 2.09475 A42 2.09010 0.00138 0.00000 0.00896 0.00896 2.09906 A43 2.09841 -0.00149 0.00000 -0.00906 -0.00906 2.08935 A44 2.08667 0.00009 0.00000 0.00097 0.00097 2.08764 A45 2.08720 -0.00011 0.00000 -0.00119 -0.00119 2.08601 A46 2.10931 0.00002 0.00000 0.00022 0.00022 2.10954 A47 2.13139 -0.00002 0.00000 -0.00092 -0.00092 2.13046 A48 2.07136 0.00000 0.00000 0.00030 0.00030 2.07166 A49 2.08043 0.00002 0.00000 0.00062 0.00062 2.08106 A50 2.08279 -0.00192 0.00000 -0.01064 -0.01065 2.07214 A51 2.07327 0.00208 0.00000 0.00883 0.00881 2.08208 A52 2.12709 -0.00015 0.00000 0.00188 0.00187 2.12896 A53 2.12405 -0.00001 0.00000 -0.00009 -0.00010 2.12396 A54 2.08102 -0.00015 0.00000 -0.00255 -0.00255 2.07847 A55 2.07811 0.00016 0.00000 0.00264 0.00264 2.08075 A56 2.09546 -0.00005 0.00000 -0.00047 -0.00047 2.09499 A57 2.07665 0.00000 0.00000 0.00019 0.00019 2.07684 A58 2.11108 0.00004 0.00000 0.00028 0.00028 2.11136 A59 1.68184 -0.00036 0.00000 -0.00358 -0.00358 1.67826 A60 1.82855 -0.00060 0.00000 -0.00794 -0.00794 1.82061 A61 3.15431 0.00027 0.00000 -0.05365 -0.05365 3.10066 A62 3.03028 0.00005 0.00000 -0.02429 -0.02428 3.00599 D1 3.09205 0.00012 0.00000 0.05306 0.05306 -3.13807 D2 -1.11884 0.00017 0.00000 0.05446 0.05445 -1.06439 D3 1.01882 0.00011 0.00000 0.05325 0.05325 1.07207 D4 0.06241 -0.00027 0.00000 -0.06866 -0.06866 -0.00626 D5 -3.08368 -0.00033 0.00000 -0.06716 -0.06716 3.13234 D6 -3.13905 -0.00006 0.00000 0.00132 0.00132 -3.13772 D7 0.00469 -0.00005 0.00000 0.00075 0.00075 0.00544 D8 0.00718 -0.00000 0.00000 -0.00023 -0.00023 0.00695 D9 -3.13227 0.00001 0.00000 -0.00079 -0.00080 -3.13307 D10 -3.14062 0.00007 0.00000 -0.00065 -0.00065 -3.14128 D11 0.00234 0.00004 0.00000 -0.00230 -0.00230 0.00004 D12 -0.00328 0.00001 0.00000 0.00076 0.00077 -0.00251 D13 3.13968 -0.00001 0.00000 -0.00088 -0.00088 3.13880 D14 -0.00320 0.00001 0.00000 0.00241 0.00240 -0.00080 D15 -3.13484 0.00003 0.00000 0.00166 0.00166 -3.13318 D16 3.13628 0.00000 0.00000 0.00297 0.00296 3.13925 D17 0.00465 0.00002 0.00000 0.00222 0.00222 0.00687 D18 3.11914 0.00004 0.00000 0.00266 0.00266 3.12180 D19 -0.00457 -0.00003 0.00000 -0.00491 -0.00491 -0.00948 D20 -0.03260 0.00002 0.00000 0.00341 0.00341 -0.02919 D21 3.12687 -0.00005 0.00000 -0.00416 -0.00416 3.12272 D22 -0.36723 -0.00023 0.00000 -0.08633 -0.08631 -0.45354 D23 -3.11402 -0.00017 0.00000 -0.07420 -0.07422 3.09495 D24 1.69361 0.00014 0.00000 -0.07164 -0.07164 1.62197 D25 2.75619 -0.00016 0.00000 -0.07864 -0.07863 2.67756 D26 0.00940 -0.00010 0.00000 -0.06651 -0.06654 -0.05714 D27 -1.46615 0.00021 0.00000 -0.06396 -0.06396 -1.53011 D28 0.00858 0.00005 0.00000 0.00546 0.00546 0.01404 D29 -3.13644 0.00005 0.00000 0.00326 0.00327 -3.13317 D30 -3.11600 -0.00002 0.00000 -0.00170 -0.00171 -3.11771 D31 0.02216 -0.00002 0.00000 -0.00389 -0.00390 0.01826 D32 -2.99889 0.00023 0.00000 0.00487 0.00488 -2.99402 D33 0.25394 -0.00012 0.00000 -0.00059 -0.00057 0.25337 D34 -1.32287 0.00010 0.00000 -0.04174 -0.04172 -1.36459 D35 -0.26708 0.00002 0.00000 -0.01031 -0.01033 -0.27741 D36 2.98575 -0.00033 0.00000 -0.01577 -0.01578 2.96997 D37 1.40894 -0.00011 0.00000 -0.05692 -0.05693 1.35202 D38 1.33536 0.00013 0.00000 -0.00655 -0.00656 1.32880 D39 -1.69499 -0.00022 0.00000 -0.01200 -0.01201 -1.70700 D40 3.01138 0.00000 0.00000 -0.05315 -0.05315 2.95822 D41 -2.63173 -0.00041 0.00000 -0.07039 -0.07040 -2.70212 D42 -0.38074 -0.00004 0.00000 -0.06206 -0.06205 -0.44278 D43 1.66799 0.00012 0.00000 -0.05990 -0.05990 1.60809 D44 -0.01277 -0.00006 0.00000 -0.00087 -0.00084 -0.01360 D45 3.13475 -0.00010 0.00000 -0.00046 -0.00043 3.13432 D46 3.02091 0.00028 0.00000 0.00397 0.00401 3.02492 D47 -0.11475 0.00023 0.00000 0.00438 0.00442 -0.11033 D48 -1.65067 0.00015 0.00000 0.02836 0.02829 -1.62237 D49 1.49685 0.00010 0.00000 0.02877 0.02870 1.52556 D50 -0.30268 -0.00001 0.00000 0.46134 0.46126 0.15858 D51 1.89271 0.00008 0.00000 0.45574 0.45590 2.34861 D52 -2.37614 0.00002 0.00000 0.46324 0.46316 -1.91298 D53 3.13596 -0.00005 0.00000 -0.00069 -0.00069 3.13527 D54 -0.01705 -0.00002 0.00000 -0.00008 -0.00008 -0.01713 D55 -0.01140 -0.00000 0.00000 -0.00108 -0.00108 -0.01248 D56 3.11877 0.00002 0.00000 -0.00047 -0.00047 3.11830 D57 -3.13789 0.00005 0.00000 0.00054 0.00054 -3.13735 D58 0.00119 0.00004 0.00000 0.00121 0.00121 0.00240 D59 0.00921 0.00001 0.00000 0.00093 0.00093 0.01014 D60 -3.13489 -0.00000 0.00000 0.00159 0.00159 -3.13330 D61 0.00635 0.00000 0.00000 0.00022 0.00022 0.00657 D62 3.13827 0.00002 0.00000 0.00102 0.00102 3.13929 D63 -3.12394 -0.00002 0.00000 -0.00040 -0.00040 -3.12434 D64 0.00798 -0.00001 0.00000 0.00040 0.00040 0.00838 D65 0.00143 -0.00001 0.00000 0.00083 0.00083 0.00226 D66 3.13712 0.00001 0.00000 0.00004 0.00004 3.13715 D67 -3.13062 -0.00003 0.00000 0.00006 0.00006 -3.13056 D68 0.00506 -0.00001 0.00000 -0.00073 -0.00074 0.00433 D69 -0.00361 0.00002 0.00000 -0.00097 -0.00097 -0.00458 D70 3.13801 -0.00000 0.00000 -0.00176 -0.00176 3.13625 D71 -3.13926 -0.00001 0.00000 -0.00024 -0.00024 -3.13951 D72 0.00235 -0.00003 0.00000 -0.00103 -0.00103 0.00132 D73 -3.13170 -0.00051 0.00000 -0.00257 -0.00257 -3.13427 D74 0.00192 0.00047 0.00000 0.00796 0.00796 0.00988 D75 0.00397 -0.00048 0.00000 -0.00333 -0.00333 0.00064 D76 3.13759 0.00049 0.00000 0.00720 0.00720 -3.13840 D77 -0.00196 -0.00002 0.00000 0.00007 0.00007 -0.00189 D78 -3.14103 -0.00001 0.00000 -0.00060 -0.00060 3.14156 D79 3.13961 0.00000 0.00000 0.00086 0.00086 3.14047 D80 0.00054 0.00001 0.00000 0.00020 0.00020 0.00074 D81 -0.00477 -0.00004 0.00000 -0.00349 -0.00349 -0.00826 D82 3.13542 -0.00001 0.00000 -0.00180 -0.00181 3.13362 D83 3.14024 -0.00004 0.00000 -0.00129 -0.00129 3.13896 D84 -0.00275 -0.00001 0.00000 0.00039 0.00039 -0.00236 Item Value Threshold Converged? Maximum Force 0.003291 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.453144 0.001800 NO RMS Displacement 0.075868 0.001200 NO Predicted change in Energy=-4.504500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.054841 -0.918099 -0.260548 2 8 0 -6.312245 0.011602 0.540661 3 6 0 -4.966928 0.107521 0.346194 4 6 0 -4.245508 -0.647047 -0.582832 5 6 0 -2.870995 -0.472440 -0.696378 6 6 0 -2.177098 0.446046 0.098042 7 6 0 -0.727585 0.644392 0.027866 8 6 0 0.167841 -0.328761 -0.395077 9 6 0 1.592170 -0.231044 -0.315301 10 6 0 2.278569 0.903663 0.202768 11 6 0 3.649539 0.949776 0.266490 12 6 0 4.410319 -0.137310 -0.193500 13 6 0 3.769869 -1.269625 -0.720783 14 6 0 2.398397 -1.308359 -0.778185 15 1 0 1.910232 -2.185681 -1.186526 16 1 0 4.363292 -2.099406 -1.076972 17 7 0 5.831014 -0.093905 -0.135390 18 8 0 6.477414 -1.070574 -0.558425 19 8 0 6.391829 0.914448 0.337719 20 1 0 4.152973 1.820595 0.660994 21 1 0 1.715651 1.760191 0.548400 22 1 0 -0.217086 -1.200312 -0.913627 23 1 0 -0.366755 1.425078 0.679722 24 6 0 -2.926528 1.200933 1.014828 25 6 0 -4.294089 1.036887 1.145381 26 1 0 -4.859668 1.620382 1.861667 27 1 0 -2.418494 1.927177 1.639605 28 1 0 -2.340762 -1.065723 -1.430594 29 1 0 -4.740369 -1.366998 -1.219181 30 1 0 -8.089808 -0.823040 0.058669 31 1 0 -6.975543 -0.672976 -1.322249 32 1 0 -6.712813 -1.942025 -0.091925 33 8 0 -0.784763 2.288182 -1.429261 34 1 0 0.101253 2.143837 -1.782927 35 1 0 0.017992 -1.389982 1.690929 36 8 0 -0.072646 -1.940060 2.482612 37 1 0 -0.794098 -1.530265 2.976755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434478 0.000000 3 C 2.404042 1.362680 0.000000 4 C 2.840720 2.442838 1.397465 0.000000 5 C 4.230027 3.688735 2.411690 1.390203 0.000000 6 C 5.077584 4.181399 2.821228 2.436547 1.398647 7 C 6.523705 5.643740 4.285042 3.796913 2.523103 8 C 7.247935 6.556140 5.206312 4.428793 3.057115 9 C 8.674436 7.954327 6.601058 5.858593 4.485904 10 C 9.520821 8.643612 7.290517 6.751699 5.405565 11 C 10.878901 10.009620 8.657901 8.099566 6.742936 12 C 11.491911 10.748700 9.395955 8.679559 7.306349 13 C 10.840191 10.241182 8.908793 8.040703 6.688586 14 C 9.475441 8.908251 7.583994 6.679594 5.335911 15 H 9.101469 8.684489 7.409678 6.373772 5.102506 16 H 11.508076 11.001826 9.692726 8.744424 7.424741 17 N 12.912793 12.162521 10.810552 10.101607 8.728285 18 O 13.536392 12.882331 11.540329 10.731310 9.368540 19 O 13.584148 12.737731 11.387385 10.790672 9.422989 20 H 11.574316 10.621098 9.284735 8.841427 7.512429 21 H 9.205931 8.216127 6.886876 6.527626 5.250851 22 H 6.874667 6.382370 5.085132 4.079670 2.760476 23 H 7.148782 6.112782 4.796747 4.575201 3.430079 24 C 4.812469 3.619727 2.409534 2.776195 2.394053 25 C 3.663381 2.343043 1.398261 2.413445 2.774048 26 H 3.970701 2.538348 2.144040 3.390281 3.857243 27 H 5.762108 4.476427 3.388004 3.860548 3.379310 28 H 4.859356 4.562801 3.380862 2.126510 1.082684 29 H 2.545048 2.732832 2.162391 1.080813 2.137315 30 H 1.087240 2.022047 3.271238 3.901428 5.284792 31 H 1.092512 2.092617 2.725329 2.828516 4.156831 32 H 1.092631 2.092194 2.727765 2.829408 4.157476 33 O 7.138628 6.294161 5.039645 4.616142 3.537021 34 H 7.931127 7.146918 5.862269 5.303168 4.106063 35 H 7.352272 6.584789 5.375895 4.888698 3.858415 36 O 7.571023 6.820026 5.719342 5.336816 4.482260 37 H 7.074728 6.225902 5.197567 5.036165 4.350219 6 7 8 9 10 6 C 0.000000 7 C 1.464702 0.000000 8 C 2.518379 1.388415 0.000000 9 C 3.851841 2.503081 1.429904 0.000000 10 C 4.480329 3.022379 2.516239 1.423762 0.000000 11 C 5.850796 4.394249 3.767565 2.442455 1.373225 12 C 6.619619 5.201742 4.251576 2.822337 2.405205 13 C 6.243430 4.944799 3.737099 2.446516 2.792867 14 C 4.978038 3.772893 2.466123 1.422980 2.422740 15 H 5.028156 4.054890 2.666545 2.163516 3.407323 16 H 7.115946 5.887795 4.604560 3.427833 3.873271 17 N 8.029688 6.602042 5.673986 4.244876 3.705315 18 O 8.810883 7.429459 6.355129 4.962814 4.701843 19 O 8.585065 7.131269 6.389098 4.977480 4.115487 20 H 6.502007 5.060055 4.649332 3.423461 2.136381 21 H 4.133194 2.735940 2.765788 2.173993 1.081655 22 H 2.752383 2.133062 1.084742 2.137962 3.449833 23 H 2.138737 1.079159 2.125308 2.751399 2.738083 24 C 1.404278 2.473697 3.728661 4.923254 5.276442 25 C 2.434680 3.758037 4.913942 6.195909 6.641242 26 H 3.418424 4.624877 5.845332 7.056428 7.363427 27 H 2.151381 2.665035 3.989777 4.956309 5.017418 28 H 2.156144 2.766575 2.812206 4.172352 5.280584 29 H 3.404785 4.658675 5.084055 6.496803 7.512878 30 H 6.047501 7.507105 8.284864 9.707266 10.512160 31 H 5.127818 6.526503 7.211524 8.637995 9.510524 32 H 5.129491 6.521261 7.073749 8.482340 9.435557 33 O 2.768522 2.197393 2.970755 3.638299 3.736899 34 H 3.407553 2.492846 2.836248 3.164935 3.197142 35 H 3.275165 2.731363 2.345223 2.801096 3.547625 36 O 3.975977 3.624102 3.306844 3.677046 4.337356 37 H 3.755726 3.664628 3.706507 4.268476 4.802113 11 12 13 14 15 11 C 0.000000 12 C 1.404326 0.000000 13 C 2.432063 1.403689 0.000000 14 C 2.784937 2.400217 1.373219 0.000000 15 H 3.868790 3.381177 2.124694 1.083855 0.000000 16 H 3.407616 2.152338 1.080536 2.139121 2.457021 17 N 2.451451 1.422545 2.444038 3.697423 4.566502 18 O 3.571999 2.297180 2.719702 4.091847 4.743113 19 O 2.743442 2.305378 3.572852 4.704636 5.658518 20 H 1.080465 2.151691 3.406690 3.865245 4.949087 21 H 2.115696 3.378189 3.874329 3.412033 4.314827 22 H 4.578903 4.802232 3.992218 2.621216 2.360277 23 H 4.065377 5.101373 5.131715 4.152498 4.658876 24 C 6.623273 7.555148 7.345593 6.153557 6.301535 25 C 7.992575 8.884709 8.592438 7.347765 7.369961 26 H 8.683370 9.656389 9.459921 8.259894 8.343209 27 H 6.297760 7.365804 7.354374 6.286243 6.606094 28 H 6.544161 6.925998 6.155097 4.790005 4.402820 29 H 8.829792 9.289739 8.525376 7.152615 6.700880 30 H 11.874272 12.521461 11.893651 10.532726 10.168977 31 H 10.865072 11.454208 10.778759 9.411189 9.014638 32 H 10.764261 11.269045 10.523032 9.158965 8.695655 33 O 4.932539 5.865066 5.822767 4.846805 5.228515 34 H 4.268047 5.128154 5.122364 4.266619 4.729992 35 H 4.548806 4.940931 4.461774 3.430673 3.534608 36 O 5.207400 5.523446 5.047390 4.139795 4.177883 37 H 5.765592 6.251143 5.879585 4.933644 5.007581 16 17 18 19 20 16 H 0.000000 17 N 2.657596 0.000000 18 O 2.407674 1.245260 0.000000 19 O 3.898670 1.247045 2.179613 0.000000 20 H 4.293153 2.667463 3.904980 2.436818 0.000000 21 H 4.954627 4.565244 5.649130 4.756711 2.440669 22 H 4.670644 6.197524 6.705172 7.050946 5.541004 23 H 6.154779 6.433044 7.389447 6.786469 4.537039 24 C 8.270994 8.927158 9.801478 9.347316 7.115371 25 C 9.472351 10.268241 11.107187 10.717096 8.497157 26 H 10.369929 11.009891 11.900736 11.376157 9.094471 27 H 8.341810 8.676968 9.641319 8.963388 6.644789 28 H 6.792488 8.330661 8.861203 9.127220 7.407710 29 H 9.134183 10.702781 11.241135 11.469732 9.632619 30 H 12.569745 13.941255 14.582387 14.588164 12.539429 31 H 11.430838 12.874466 13.480488 13.563261 11.575622 32 H 11.120935 12.679315 13.227211 13.419227 11.523432 33 O 6.773294 7.149612 8.048529 7.517502 5.382290 34 H 6.055449 6.368048 7.244810 6.751287 4.742749 35 H 5.200596 6.229485 6.847317 6.911395 5.335414 36 O 5.689778 6.716802 7.273733 7.384999 5.942783 37 H 6.584474 7.459269 8.098376 8.036086 6.408161 21 22 23 24 25 21 H 0.000000 22 H 3.825909 0.000000 23 H 2.113282 3.074709 0.000000 24 C 4.698952 4.101950 2.591326 0.000000 25 C 6.082477 5.085914 3.973849 1.383538 0.000000 26 H 6.706641 6.100175 4.649882 2.151768 1.083241 27 H 4.278992 4.598519 2.320154 1.084377 2.134181 28 H 5.325101 2.189833 3.815000 3.385401 3.856437 29 H 7.388089 4.536655 5.525398 3.856824 3.401321 30 H 10.151845 7.941501 8.067545 5.627626 4.364374 31 H 9.217185 6.791303 7.217049 5.036665 4.025299 32 H 9.227970 6.589370 7.225321 5.043713 4.031758 33 O 3.231407 3.571797 2.316784 3.426782 4.528784 34 H 2.861565 3.469922 2.607735 4.228942 5.396235 35 H 3.756463 2.622013 3.015814 3.979968 4.978088 36 O 4.542140 3.478869 3.828977 4.490531 5.335821 37 H 4.798213 3.946756 3.767364 3.981941 4.711065 26 27 28 29 30 26 H 0.000000 27 H 2.470377 0.000000 28 H 4.939537 4.288311 0.000000 29 H 4.293052 4.941189 2.427669 0.000000 30 H 4.433386 6.498219 5.943764 3.625952 0.000000 31 H 4.457997 6.024954 4.652654 2.342711 1.780741 32 H 4.465581 6.034078 4.655617 2.343479 1.780708 33 O 5.280247 3.495331 3.697271 5.389926 8.078200 34 H 6.178010 4.255560 4.048315 6.007086 8.904342 35 H 5.734371 4.116144 3.925911 5.577747 8.289880 36 O 5.998158 4.600999 4.606735 5.984924 8.449741 37 H 5.262970 4.047288 4.693900 5.762429 7.889409 31 32 33 34 35 31 H 0.000000 32 H 1.786955 0.000000 33 O 6.863357 7.404383 0.000000 34 H 7.630708 8.123130 0.964852 0.000000 35 H 7.648717 6.984773 4.889673 4.956056 0.000000 36 O 7.983262 7.121802 5.804128 5.907900 0.968278 37 H 7.578037 6.679635 5.830403 6.079083 1.527258 36 37 36 O 0.000000 37 H 0.965713 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.000118 -0.838627 -0.722939 2 8 0 -6.294127 -0.087948 0.274951 3 6 0 -4.943955 0.048636 0.151347 4 6 0 -4.184174 -0.501034 -0.884754 5 6 0 -2.808330 -0.303645 -0.912256 6 6 0 -2.150670 0.437298 0.075012 7 6 0 -0.701575 0.649371 0.097393 8 6 0 0.216990 -0.216111 -0.481293 9 6 0 1.636782 -0.132930 -0.333317 10 6 0 2.294275 0.875552 0.426793 11 6 0 3.661782 0.911298 0.546768 12 6 0 4.448133 -0.058631 -0.095899 13 6 0 3.836851 -1.062794 -0.862927 14 6 0 2.468558 -1.092590 -0.975245 15 1 0 2.002979 -1.870640 -1.569061 16 1 0 4.449958 -1.802092 -1.358000 17 7 0 5.865551 -0.024280 0.019788 18 8 0 6.535280 -0.893813 -0.568470 19 8 0 6.400276 0.869211 0.705984 20 1 0 4.143151 1.685810 1.126266 21 1 0 1.711757 1.643253 0.918001 22 1 0 -0.141723 -0.966001 -1.178182 23 1 0 -0.370607 1.283295 0.905592 24 6 0 -2.938030 0.989682 1.098210 25 6 0 -4.307606 0.799221 1.144733 26 1 0 -4.902773 1.224679 1.943590 27 1 0 -2.458509 1.576122 1.874111 28 1 0 -2.247785 -0.735159 -1.731883 29 1 0 -4.650198 -1.078942 -1.670249 30 1 0 -8.046202 -0.812569 -0.427778 31 1 0 -6.887117 -0.384022 -1.709928 32 1 0 -6.654234 -1.874650 -0.752325 33 8 0 -0.724910 2.553325 -0.999397 34 1 0 0.173960 2.485576 -1.343464 35 1 0 0.006467 -1.676968 1.341246 36 8 0 -0.105765 -2.375766 2.002038 37 1 0 -0.847492 -2.075978 2.542936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8993772 0.0961893 0.0938629 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.6789703190 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.11D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.47D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999899 -0.014224 -0.000486 -0.000340 Ang= -1.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27072048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2498 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2401 929. Error on total polarization charges = 0.02496 SCF Done: E(RB3LYP) = -1012.42247799 A.U. after 15 cycles NFock= 15 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 0.001743387 0.001510506 0.001421432 2 8 -0.001642468 -0.001711171 -0.001582197 3 6 -0.000506952 -0.000321064 -0.000401053 4 6 0.000026004 -0.000068877 -0.000058806 5 6 -0.000123423 -0.000432676 0.000396707 6 6 -0.000370203 -0.000458730 -0.000402309 7 6 0.002550854 -0.000850464 -0.000976840 8 6 -0.000493958 0.003070460 0.000447905 9 6 -0.002142439 0.000153726 -0.000233015 10 6 -0.000325434 -0.000200198 0.000105325 11 6 0.000702743 -0.000268814 -0.000062196 12 6 0.000357526 0.000241666 0.000007735 13 6 -0.000534407 -0.000144298 -0.000091278 14 6 -0.000160107 0.000103596 0.000041604 15 1 -0.000000585 0.000010710 0.000006636 16 1 -0.000132803 0.000079408 0.000039833 17 7 -0.000826408 0.000611030 0.000594937 18 8 0.001379604 0.000475889 0.000172508 19 8 -0.000932828 -0.001287313 -0.000739265 20 1 0.000179517 0.000100436 0.000055064 21 1 -0.000009571 -0.000065041 -0.000000699 22 1 0.000068059 -0.000405017 0.000481250 23 1 0.000675700 -0.000237343 0.000395204 24 6 0.000159823 0.000013716 -0.000055157 25 6 0.000141568 0.000094544 0.000161495 26 1 0.000021222 0.000034419 -0.000010937 27 1 -0.000214289 0.000055183 0.000011043 28 1 0.000343075 0.000060840 -0.000159445 29 1 -0.000011278 0.000053449 -0.000031455 30 1 0.000227138 0.000195145 0.000155168 31 1 0.000081061 0.000129367 0.000156880 32 1 0.000014173 0.000180109 0.000046600 33 8 -0.000433611 -0.000664808 0.000550046 34 1 0.000500212 0.000002934 -0.000212704 35 1 -0.000109524 0.001645834 -0.003470200 36 8 -0.001008797 -0.000965988 0.003624343 37 1 0.000807418 -0.000741169 -0.000384159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003624343 RMS 0.000857176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003953508 RMS 0.000641047 Search for a saddle point. Step number 68 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 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 --- -0.06339 -0.00059 0.00024 0.00170 0.00320 Eigenvalues --- 0.00410 0.00513 0.00561 0.00979 0.01053 Eigenvalues --- 0.01310 0.01424 0.01529 0.01635 0.01681 Eigenvalues --- 0.01718 0.01735 0.01872 0.02048 0.02102 Eigenvalues --- 0.02112 0.02209 0.02276 0.02352 0.02488 Eigenvalues --- 0.02606 0.02680 0.02701 0.02720 0.02729 Eigenvalues --- 0.02882 0.03843 0.04672 0.05501 0.06258 Eigenvalues --- 0.07132 0.07755 0.08412 0.08494 0.09296 Eigenvalues --- 0.10403 0.10670 0.10894 0.11136 0.11219 Eigenvalues --- 0.11520 0.11758 0.11810 0.12047 0.12616 Eigenvalues --- 0.13130 0.13929 0.14799 0.15484 0.15625 Eigenvalues --- 0.16345 0.16754 0.17081 0.17346 0.17992 Eigenvalues --- 0.18854 0.19177 0.19321 0.19836 0.21544 Eigenvalues --- 0.23172 0.24014 0.26803 0.27215 0.27836 Eigenvalues --- 0.28785 0.29319 0.29451 0.32053 0.32980 Eigenvalues --- 0.33120 0.33483 0.33561 0.33858 0.33872 Eigenvalues --- 0.34662 0.34754 0.34906 0.35015 0.35157 Eigenvalues --- 0.35603 0.35859 0.36051 0.36675 0.38097 Eigenvalues --- 0.38914 0.39297 0.40441 0.41272 0.42011 Eigenvalues --- 0.42941 0.43116 0.43487 0.43570 0.44855 Eigenvalues --- 0.45767 0.47054 0.48136 0.48758 0.54109 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 0.84697 -0.19805 -0.18525 0.15296 -0.14095 R14 D26 D36 D27 D35 1 -0.11880 -0.11833 0.11261 0.10353 0.09703 RFO step: Lambda0=2.799627906D-05 Lambda=-7.56962658D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11853256 RMS(Int)= 0.01258687 Iteration 2 RMS(Cart)= 0.01360035 RMS(Int)= 0.00052044 Iteration 3 RMS(Cart)= 0.00052161 RMS(Int)= 0.00003362 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00003361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71077 -0.00336 0.00000 -0.02069 -0.02069 2.69008 R2 2.05459 -0.00015 0.00000 -0.00026 -0.00026 2.05433 R3 2.06455 -0.00012 0.00000 0.00012 0.00012 2.06467 R4 2.06477 -0.00015 0.00000 0.00002 0.00002 2.06480 R5 2.57509 -0.00041 0.00000 -0.00231 -0.00231 2.57278 R6 2.64083 0.00007 0.00000 -0.00102 -0.00102 2.63981 R7 2.64233 0.00024 0.00000 0.00134 0.00134 2.64367 R8 2.62710 -0.00002 0.00000 0.00088 0.00088 2.62799 R9 2.04244 -0.00001 0.00000 -0.00012 -0.00012 2.04232 R10 2.64306 -0.00001 0.00000 -0.00049 -0.00049 2.64257 R11 2.04598 0.00024 0.00000 -0.00051 -0.00051 2.04547 R12 2.76789 0.00019 0.00000 0.00310 0.00310 2.77098 R13 2.65370 -0.00005 0.00000 0.00102 0.00102 2.65472 R14 2.62372 -0.00395 0.00000 -0.00320 -0.00320 2.62052 R15 2.03932 0.00029 0.00000 0.00081 0.00081 2.04013 R16 4.15247 -0.00072 0.00000 0.00740 0.00740 4.15987 R17 2.70213 -0.00245 0.00000 -0.00559 -0.00559 2.69653 R18 2.04987 0.00007 0.00000 0.00004 0.00004 2.04991 R19 4.43183 -0.00016 0.00000 -0.20043 -0.20043 4.23140 R20 2.69052 -0.00030 0.00000 -0.00153 -0.00153 2.68899 R21 2.68904 -0.00014 0.00000 -0.00056 -0.00056 2.68848 R22 2.59502 0.00021 0.00000 0.00118 0.00117 2.59619 R23 2.04403 -0.00004 0.00000 0.00017 0.00017 2.04420 R24 2.65379 -0.00042 0.00000 -0.00206 -0.00206 2.65173 R25 2.04178 0.00019 0.00000 0.00041 0.00041 2.04219 R26 2.65259 0.00029 0.00000 0.00019 0.00019 2.65277 R27 2.68822 -0.00038 0.00000 0.00294 0.00294 2.69116 R28 2.59501 -0.00003 0.00000 -0.00003 -0.00003 2.59498 R29 2.04192 -0.00015 0.00000 -0.00027 -0.00027 2.04164 R30 2.04819 -0.00001 0.00000 -0.00005 -0.00005 2.04814 R31 2.35320 0.00028 0.00000 0.00156 0.00156 2.35476 R32 2.35657 -0.00174 0.00000 -0.00084 -0.00084 2.35574 R33 2.61451 -0.00009 0.00000 -0.00160 -0.00160 2.61291 R34 2.04918 -0.00006 0.00000 -0.00072 -0.00072 2.04845 R35 2.04703 0.00000 0.00000 0.00002 0.00002 2.04704 R36 1.82331 0.00053 0.00000 0.00071 0.00071 1.82402 R37 1.82978 0.00364 0.00000 0.01089 0.01089 1.84067 R38 1.82493 -0.00112 0.00000 -0.00210 -0.00210 1.82283 A1 1.84641 -0.00041 0.00000 -0.00089 -0.00089 1.84552 A2 1.93885 -0.00017 0.00000 0.00191 0.00190 1.94075 A3 1.93811 -0.00003 0.00000 0.00117 0.00117 1.93928 A4 1.91219 0.00022 0.00000 -0.00166 -0.00166 1.91053 A5 1.91198 0.00019 0.00000 0.00007 0.00007 1.91206 A6 1.91507 0.00019 0.00000 -0.00066 -0.00066 1.91441 A7 2.06803 -0.00064 0.00000 -0.00264 -0.00264 2.06538 A8 2.17307 0.00013 0.00000 0.00084 0.00084 2.17392 A9 2.02671 -0.00017 0.00000 -0.00023 -0.00023 2.02648 A10 2.08339 0.00004 0.00000 -0.00061 -0.00061 2.08278 A11 2.09081 -0.00014 0.00000 0.00010 0.00010 2.09090 A12 2.11148 0.00006 0.00000 0.00049 0.00049 2.11197 A13 2.08090 0.00008 0.00000 -0.00059 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2.08208 -0.00140 0.00000 -0.01561 -0.01562 2.06646 A52 2.12896 -0.00099 0.00000 0.00587 0.00585 2.13481 A53 2.12396 -0.00015 0.00000 0.00130 0.00129 2.12525 A54 2.07847 0.00029 0.00000 0.00231 0.00230 2.08077 A55 2.08075 -0.00013 0.00000 -0.00358 -0.00358 2.07717 A56 2.09499 0.00005 0.00000 0.00002 0.00002 2.09501 A57 2.07684 0.00000 0.00000 -0.00010 -0.00010 2.07674 A58 2.11136 -0.00006 0.00000 0.00008 0.00008 2.11144 A59 1.67826 0.00014 0.00000 0.06074 0.06074 1.73900 A60 1.82061 0.00056 0.00000 0.00409 0.00409 1.82471 A61 3.10066 0.00072 0.00000 0.10152 0.10152 3.20218 A62 3.00599 0.00037 0.00000 0.01956 0.01956 3.02555 D1 -3.13807 0.00000 0.00000 -0.04285 -0.04285 3.10226 D2 -1.06439 -0.00007 0.00000 -0.04434 -0.04434 -1.10873 D3 1.07207 0.00003 0.00000 -0.04303 -0.04303 1.02903 D4 -0.00626 0.00007 0.00000 0.06673 0.06673 0.06048 D5 3.13234 0.00011 0.00000 0.06499 0.06499 -3.08585 D6 -3.13772 0.00004 0.00000 -0.00413 -0.00413 3.14133 D7 0.00544 0.00006 0.00000 -0.00607 -0.00608 -0.00064 D8 0.00695 -0.00001 0.00000 -0.00234 -0.00234 0.00462 D9 -3.13307 0.00001 0.00000 -0.00428 -0.00428 -3.13735 D10 -3.14128 -0.00003 0.00000 0.00311 0.00311 -3.13816 D11 0.00004 -0.00004 0.00000 0.00407 0.00407 0.00411 D12 -0.00251 0.00002 0.00000 0.00146 0.00147 -0.00105 D13 3.13880 0.00000 0.00000 0.00242 0.00243 3.14123 D14 -0.00080 -0.00003 0.00000 -0.00296 -0.00297 -0.00377 D15 -3.13318 0.00005 0.00000 -0.00416 -0.00417 -3.13735 D16 3.13925 -0.00005 0.00000 -0.00105 -0.00106 3.13819 D17 0.00687 0.00003 0.00000 -0.00226 -0.00226 0.00461 D18 3.12180 -0.00000 0.00000 -0.00090 -0.00091 3.12089 D19 -0.00948 0.00005 0.00000 0.00880 0.00880 -0.00068 D20 -0.02919 -0.00008 0.00000 0.00030 0.00029 -0.02890 D21 3.12272 -0.00002 0.00000 0.01000 0.00999 3.13271 D22 -0.45354 0.00024 0.00000 0.15919 0.15922 -0.29431 D23 3.09495 0.00041 0.00000 0.13824 0.13818 -3.05006 D24 1.62197 -0.00003 0.00000 0.15884 0.15887 1.78084 D25 2.67756 0.00017 0.00000 0.14933 0.14936 2.82692 D26 -0.05714 0.00035 0.00000 0.12838 0.12831 0.07118 D27 -1.53011 -0.00009 0.00000 0.14898 0.14900 -1.38111 D28 0.01404 -0.00005 0.00000 -0.00969 -0.00968 0.00436 D29 -3.13317 -0.00000 0.00000 -0.00462 -0.00461 -3.13777 D30 -3.11771 0.00002 0.00000 -0.00046 -0.00048 -3.11820 D31 0.01826 0.00006 0.00000 0.00460 0.00459 0.02286 D32 -2.99402 0.00001 0.00000 -0.01808 -0.01809 -3.01210 D33 0.25337 -0.00022 0.00000 0.01574 0.01578 0.26915 D34 -1.36459 0.00010 0.00000 0.01648 0.01649 -1.34810 D35 -0.27741 -0.00001 0.00000 0.00551 0.00547 -0.27194 D36 2.96997 -0.00024 0.00000 0.03932 0.03934 3.00931 D37 1.35202 0.00008 0.00000 0.04006 0.04005 1.39207 D38 1.32880 0.00019 0.00000 0.00711 0.00708 1.33588 D39 -1.70700 -0.00005 0.00000 0.04093 0.04095 -1.66605 D40 2.95822 0.00028 0.00000 0.04167 0.04166 2.99988 D41 -2.70212 0.00075 0.00000 -0.19554 -0.19538 -2.89750 D42 -0.44278 -0.00053 0.00000 -0.19756 -0.19760 -0.64038 D43 1.60809 -0.00029 0.00000 -0.20243 -0.20255 1.40554 D44 -0.01360 0.00001 0.00000 -0.01603 -0.01609 -0.02969 D45 3.13432 -0.00006 0.00000 -0.01769 -0.01774 3.11658 D46 3.02492 0.00025 0.00000 -0.04839 -0.04832 2.97660 D47 -0.11033 0.00018 0.00000 -0.05005 -0.04997 -0.16031 D48 -1.62237 0.00009 0.00000 -0.03066 -0.03068 -1.65305 D49 1.52556 0.00002 0.00000 -0.03231 -0.03233 1.49323 D50 0.15858 0.00001 0.00000 0.28587 0.28594 0.44452 D51 2.34861 0.00017 0.00000 0.28407 0.28404 2.63265 D52 -1.91298 -0.00004 0.00000 0.27980 0.27976 -1.63321 D53 3.13527 -0.00004 0.00000 -0.00375 -0.00375 3.13152 D54 -0.01713 -0.00003 0.00000 -0.00459 -0.00460 -0.02173 D55 -0.01248 0.00003 0.00000 -0.00215 -0.00215 -0.01463 D56 3.11830 0.00004 0.00000 -0.00299 -0.00299 3.11530 D57 -3.13735 0.00004 0.00000 0.00412 0.00412 -3.13322 D58 0.00240 0.00004 0.00000 0.00025 0.00025 0.00265 D59 0.01014 -0.00003 0.00000 0.00258 0.00259 0.01273 D60 -3.13330 -0.00002 0.00000 -0.00129 -0.00129 -3.13459 D61 0.00657 -0.00001 0.00000 0.00156 0.00156 0.00813 D62 3.13929 -0.00000 0.00000 -0.00125 -0.00126 3.13803 D63 -3.12434 -0.00002 0.00000 0.00239 0.00239 -3.12195 D64 0.00838 -0.00001 0.00000 -0.00042 -0.00043 0.00795 D65 0.00226 -0.00001 0.00000 -0.00126 -0.00126 0.00100 D66 3.13715 0.00001 0.00000 0.00118 0.00117 3.13832 D67 -3.13056 -0.00002 0.00000 0.00150 0.00150 -3.12906 D68 0.00433 0.00000 0.00000 0.00395 0.00394 0.00826 D69 -0.00458 0.00000 0.00000 0.00167 0.00167 -0.00291 D70 3.13625 0.00001 0.00000 0.00379 0.00379 3.14004 D71 -3.13951 -0.00000 0.00000 -0.00070 -0.00071 -3.14022 D72 0.00132 0.00000 0.00000 0.00143 0.00142 0.00274 D73 -3.13427 0.00008 0.00000 0.00267 0.00267 -3.13159 D74 0.00988 -0.00014 0.00000 -0.00791 -0.00791 0.00197 D75 0.00064 0.00009 0.00000 0.00508 0.00508 0.00572 D76 -3.13840 -0.00012 0.00000 -0.00550 -0.00550 3.13928 D77 -0.00189 0.00001 0.00000 -0.00239 -0.00239 -0.00428 D78 3.14156 0.00001 0.00000 0.00150 0.00151 -3.14012 D79 3.14047 0.00001 0.00000 -0.00454 -0.00454 3.13593 D80 0.00074 0.00000 0.00000 -0.00065 -0.00065 0.00009 D81 -0.00826 0.00001 0.00000 0.00472 0.00472 -0.00354 D82 3.13362 0.00003 0.00000 0.00374 0.00374 3.13736 D83 3.13896 -0.00003 0.00000 -0.00037 -0.00036 3.13859 D84 -0.00236 -0.00002 0.00000 -0.00135 -0.00134 -0.00370 Item Value Threshold Converged? Maximum Force 0.003954 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.556335 0.001800 NO RMS Displacement 0.123488 0.001200 NO Predicted change in Energy=-5.249878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.035028 -0.945774 -0.181806 2 8 0 -6.322369 0.101941 0.466918 3 6 0 -4.971893 0.161640 0.305008 4 6 0 -4.233286 -0.696313 -0.513391 5 6 0 -2.853874 -0.545868 -0.605868 6 6 0 -2.171822 0.451208 0.098500 7 6 0 -0.717383 0.631631 0.051479 8 6 0 0.175624 -0.327352 -0.402264 9 6 0 1.596783 -0.231083 -0.317350 10 6 0 2.282203 0.893812 0.220800 11 6 0 3.653564 0.935515 0.292118 12 6 0 4.413533 -0.144866 -0.181473 13 6 0 3.774278 -1.268169 -0.729342 14 6 0 2.403028 -1.301806 -0.794368 15 1 0 1.914892 -2.172262 -1.217118 16 1 0 4.367280 -2.094867 -1.092889 17 7 0 5.834880 -0.094486 -0.108693 18 8 0 6.501732 -1.053997 -0.541562 19 8 0 6.367853 0.920089 0.381811 20 1 0 4.158252 1.799275 0.700877 21 1 0 1.719695 1.746963 0.575614 22 1 0 -0.201509 -1.166459 -0.977052 23 1 0 -0.350922 1.391883 0.724706 24 6 0 -2.938544 1.303928 0.909988 25 6 0 -4.310208 1.167125 1.017949 26 1 0 -4.888489 1.829493 1.650632 27 1 0 -2.443136 2.090510 1.467574 28 1 0 -2.312762 -1.224958 -1.252131 29 1 0 -4.717209 -1.479766 -1.079113 30 1 0 -8.073662 -0.823834 0.115122 31 1 0 -6.955002 -0.864167 -1.268386 32 1 0 -6.674945 -1.925486 0.141263 33 8 0 -0.809442 2.336783 -1.337670 34 1 0 0.117272 2.378099 -1.604426 35 1 0 -0.037774 -1.436324 1.531253 36 8 0 -0.063725 -2.010311 2.317778 37 1 0 -0.918156 -1.824665 2.725132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423527 0.000000 3 C 2.391627 1.361457 0.000000 4 C 2.832302 2.441820 1.396925 0.000000 5 C 4.221587 3.687951 2.411693 1.390670 0.000000 6 C 5.067633 4.181479 2.822568 2.437386 1.398388 7 C 6.515770 5.645266 4.287892 3.800538 2.526500 8 C 7.240480 6.569908 5.218839 4.425717 3.044185 9 C 8.662408 7.964858 6.609770 5.851887 4.471094 10 C 9.505628 8.644438 7.291439 6.746787 5.397717 11 C 10.863234 10.012225 8.660112 8.094079 6.734064 12 C 11.476541 10.758295 9.403022 8.670741 7.290824 13 C 10.827965 10.259168 8.922429 8.030862 6.668536 14 C 9.464613 8.927144 7.598668 6.669800 5.314320 15 H 9.092701 8.709791 7.429117 6.361899 5.075423 16 H 11.496221 11.023953 9.709072 8.732783 7.401462 17 N 12.898239 12.172453 10.817721 10.094253 8.714664 18 O 13.541972 12.915526 11.568860 10.741012 9.369616 19 O 13.543866 12.716853 11.365341 10.760961 9.389611 20 H 11.558717 10.619750 9.284293 8.838570 7.508474 21 H 9.190739 8.209306 6.882138 6.526370 5.250762 22 H 6.883175 6.415514 5.115084 4.085492 2.749173 23 H 7.138885 6.114621 4.800314 4.578886 3.433668 24 C 4.799412 3.618198 2.409425 2.775487 2.393059 25 C 3.650807 2.342444 1.398968 2.413156 2.773452 26 H 3.958227 2.538036 2.144620 3.389983 3.856655 27 H 5.746733 4.472602 3.386253 3.859435 3.379106 28 H 4.850086 4.559905 3.379099 2.124527 1.082414 29 H 2.542162 2.732864 2.162144 1.080750 2.137322 30 H 1.087104 2.011926 3.260090 3.893556 5.276673 31 H 1.092576 2.084435 2.731404 2.829475 4.166472 32 H 1.092643 2.083464 2.698758 2.810896 4.130633 33 O 7.132259 6.216384 4.975503 4.647775 3.609005 34 H 8.014198 7.137250 5.870113 5.437805 4.286538 35 H 7.220579 6.557073 5.329417 4.725516 3.645629 36 O 7.481993 6.859877 5.732253 5.208392 4.298514 37 H 6.829265 6.165781 5.122030 4.769832 4.059296 6 7 8 9 10 6 C 0.000000 7 C 1.466341 0.000000 8 C 2.523375 1.386720 0.000000 9 C 3.852381 2.497133 1.426945 0.000000 10 C 4.477633 3.015780 2.513389 1.422953 0.000000 11 C 5.848689 4.388101 3.764713 2.441874 1.373847 12 C 6.618201 5.194566 4.247578 2.821343 2.404837 13 C 6.244813 4.939022 3.733956 2.446788 2.793424 14 C 4.979912 3.767042 2.462648 1.422683 2.421963 15 H 5.031369 4.049695 2.663219 2.163088 3.406367 16 H 7.117707 5.881935 4.601200 3.427944 3.873696 17 N 8.027950 6.594320 5.671647 4.245428 3.702271 18 O 8.826430 7.436980 6.369228 4.978552 4.709520 19 O 8.557228 7.098795 6.365106 4.957532 4.088905 20 H 6.499998 5.055386 4.647664 3.423487 2.137731 21 H 4.129227 2.730940 2.764630 2.173742 1.081746 22 H 2.766910 2.134743 1.084764 2.131664 3.442150 23 H 2.143054 1.079588 2.122046 2.741068 2.726783 24 C 1.404815 2.474384 3.752482 4.942854 5.281986 25 C 2.435286 3.758884 4.936918 6.215348 6.646054 26 H 3.418928 4.624964 5.874658 7.083621 7.371482 27 H 2.152972 2.666810 4.024954 4.989659 5.031437 28 H 2.157220 2.773365 2.778496 4.140791 5.269954 29 H 3.405059 4.662064 5.072081 6.481203 7.504360 30 H 6.038023 7.499151 8.280393 9.698242 10.497877 31 H 5.145619 6.548842 7.203066 8.627763 9.520195 32 H 5.092015 6.483783 7.055477 8.455934 9.390701 33 O 2.733872 2.201307 2.990478 3.664001 3.750902 34 H 3.442792 2.547316 2.961091 3.263946 3.197105 35 H 3.188999 2.632116 2.239161 2.746219 3.539649 36 O 3.927893 3.541643 3.207533 3.587038 4.281895 37 H 3.694655 3.636223 3.635781 4.256891 4.889182 11 12 13 14 15 11 C 0.000000 12 C 1.403234 0.000000 13 C 2.431908 1.403787 0.000000 14 C 2.783864 2.399225 1.373203 0.000000 15 H 3.867693 3.380252 2.124294 1.083830 0.000000 16 H 3.407470 2.152980 1.080391 2.139239 2.456751 17 N 2.445341 1.424100 2.451288 3.702077 4.572970 18 O 3.572848 2.305810 2.742287 4.113963 4.769276 19 O 2.715814 2.295819 3.570681 4.694683 5.652262 20 H 1.080683 2.150208 3.406197 3.864360 4.948179 21 H 2.116286 3.377715 3.874951 3.411567 4.314199 22 H 4.570632 4.793246 3.984795 2.614442 2.355510 23 H 4.053555 5.087513 5.119317 4.140989 4.648411 24 C 6.631242 7.572537 7.373267 6.182804 6.337532 25 C 8.000134 8.903010 8.622216 7.378866 7.409380 26 H 8.695483 9.684127 9.502806 8.303571 8.397859 27 H 6.315493 7.397984 7.400230 6.333206 6.661171 28 H 6.530650 6.896083 6.109602 4.738579 4.332629 29 H 8.819507 9.271363 8.501322 7.128151 6.669586 30 H 11.859783 12.509157 11.886305 10.526949 10.166825 31 H 10.872704 11.443005 10.750406 9.380242 8.965978 32 H 10.718497 11.235173 10.506011 9.147348 8.700080 33 O 4.953603 5.897020 5.863125 4.884104 5.269537 34 H 4.264186 5.181506 5.237817 4.407105 4.907874 35 H 4.559282 4.941197 4.435122 3.374037 3.450804 36 O 5.157463 5.456371 4.956408 4.033895 4.054213 37 H 5.868456 6.300554 5.853377 4.867292 4.867065 16 17 18 19 20 16 H 0.000000 17 N 2.669085 0.000000 18 O 2.437880 1.246085 0.000000 19 O 3.907300 1.246603 2.183474 0.000000 20 H 4.292508 2.655714 3.895731 2.399397 0.000000 21 H 4.955125 4.560039 5.653436 4.725109 2.442333 22 H 4.663602 6.192024 6.718314 7.025433 5.533402 23 H 6.141864 6.416229 7.385434 6.744042 4.527603 24 C 8.302913 8.942384 9.837968 9.329272 7.117134 25 C 9.507630 10.285125 11.147355 10.699845 8.497939 26 H 10.420977 11.035740 11.952296 11.364073 9.096509 27 H 8.393754 8.705422 9.692018 8.954456 6.652140 28 H 6.738327 8.304787 8.844741 9.089778 7.405015 29 H 9.105300 10.686782 11.239880 11.435568 9.627787 30 H 12.563910 13.929450 14.591995 14.548874 12.523718 31 H 11.390324 12.865394 13.477685 13.542716 11.596393 32 H 11.112270 12.645582 13.223107 13.351769 11.469314 33 O 6.818936 7.181119 8.098422 7.515131 5.396533 34 H 6.191256 6.406397 7.326001 6.718682 4.688174 35 H 5.169555 6.243238 6.870799 6.921413 5.363326 36 O 5.592280 6.659706 7.224652 7.328057 5.912056 37 H 6.525804 7.525130 8.143707 8.130852 6.557474 21 22 23 24 25 21 H 0.000000 22 H 3.819663 0.000000 23 H 2.106125 3.076267 0.000000 24 C 4.691191 4.141870 2.595737 0.000000 25 C 6.073846 5.129040 3.976488 1.382691 0.000000 26 H 6.695564 6.152092 4.651705 2.151060 1.083249 27 H 4.271156 4.648541 2.327508 1.083994 2.130906 28 H 5.332323 2.129902 3.821591 3.385502 3.855530 29 H 7.388074 4.527707 5.528525 3.856050 3.401374 30 H 10.135624 7.954937 8.057401 5.615035 4.352310 31 H 9.244928 6.766529 7.257826 5.057458 4.043316 32 H 9.173086 6.613026 7.165096 4.998074 3.990589 33 O 3.225690 3.573840 2.314405 3.263714 4.378630 34 H 2.778248 3.613739 2.572291 4.100504 5.286387 35 H 3.759689 2.528087 2.957589 4.038491 5.029426 36 O 4.509194 3.403964 3.767663 4.607671 5.460611 37 H 4.933073 3.827921 3.830097 4.143043 4.834387 26 27 28 29 30 26 H 0.000000 27 H 2.466048 0.000000 28 H 4.938631 4.290235 0.000000 29 H 4.293255 4.940029 2.424093 0.000000 30 H 4.420776 6.482696 5.934496 3.622460 0.000000 31 H 4.477381 6.047522 4.656267 2.328626 1.779641 32 H 4.423741 5.982937 4.632594 2.349619 1.780654 33 O 5.081921 3.255611 3.866948 5.468413 8.054129 34 H 5.996167 4.009437 4.360183 6.207357 8.961061 35 H 5.848867 4.269470 3.601038 5.358452 8.182668 36 O 6.202219 4.816759 4.291759 5.785781 8.391573 37 H 5.501905 4.385842 4.257135 5.387396 7.682127 31 32 33 34 35 31 H 0.000000 32 H 1.786601 0.000000 33 O 6.929559 7.399885 0.000000 34 H 7.787314 8.228152 0.965228 0.000000 35 H 7.484208 6.798778 4.802346 4.940277 0.000000 36 O 7.852637 6.960792 5.728492 5.888513 0.974041 37 H 7.301661 6.310876 5.816857 6.122124 1.533372 36 37 36 O 0.000000 37 H 0.964601 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.981555 -0.964459 -0.561210 2 8 0 -6.303310 0.003628 0.232025 3 6 0 -4.949253 0.094438 0.123163 4 6 0 -4.174133 -0.651898 -0.767663 5 6 0 -2.794523 -0.479129 -0.795762 6 6 0 -2.147982 0.431705 0.045580 7 6 0 -0.695214 0.629415 0.068666 8 6 0 0.223946 -0.259833 -0.467407 9 6 0 1.640348 -0.161874 -0.324640 10 6 0 2.293889 0.895925 0.367271 11 6 0 3.661651 0.940917 0.488340 12 6 0 4.450036 -0.067626 -0.086425 13 6 0 3.842921 -1.122262 -0.786262 14 6 0 2.474966 -1.160005 -0.900115 15 1 0 2.011675 -1.977403 -1.440401 16 1 0 4.457696 -1.893748 -1.226838 17 7 0 5.867597 -0.013754 0.038789 18 8 0 6.560080 -0.908056 -0.484106 19 8 0 6.371705 0.938929 0.665119 20 1 0 4.142014 1.753503 1.014486 21 1 0 1.709527 1.694995 0.803371 22 1 0 -0.123987 -1.026781 -1.151106 23 1 0 -0.360058 1.306114 0.840196 24 6 0 -2.950914 1.173430 0.927991 25 6 0 -4.323448 1.012404 0.973349 26 1 0 -4.929941 1.588425 1.661676 27 1 0 -2.483557 1.891366 1.592210 28 1 0 -2.224532 -1.070442 -1.500802 29 1 0 -4.629795 -1.365644 -1.439199 30 1 0 -8.030560 -0.888481 -0.286235 31 1 0 -6.868162 -0.751638 -1.626842 32 1 0 -6.619377 -1.972752 -0.346635 33 8 0 -0.765010 2.488831 -1.107537 34 1 0 0.169093 2.570273 -1.336632 35 1 0 -0.036438 -1.595847 1.310544 36 8 0 -0.079964 -2.260747 2.021016 37 1 0 -0.949192 -2.133215 2.419303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9151944 0.0966238 0.0935873 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1529.2081671375 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.07D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.13D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999285 0.037812 0.000200 -0.000727 Ang= 4.33 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= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2493 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-14 for 1421 1272. Error on total polarization charges = 0.02509 SCF Done: E(RB3LYP) = -1012.42224344 A.U. after 16 cycles NFock= 16 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 -0.001632316 -0.001300536 -0.001090969 2 8 0.001286847 0.001418814 0.001586527 3 6 0.000732756 0.000496275 -0.000212709 4 6 -0.000258676 -0.000176297 0.000124454 5 6 0.000110591 0.000387977 -0.000391661 6 6 0.000732043 -0.000885808 0.001004300 7 6 0.000949075 -0.000197405 -0.001860596 8 6 -0.002636407 0.003172419 -0.001169680 9 6 0.000701894 0.000059524 0.000111748 10 6 0.000044233 -0.000217333 0.000379686 11 6 -0.000444886 0.000256899 -0.000087883 12 6 0.000608033 -0.001229348 0.000015560 13 6 0.000536226 0.000407392 0.000232115 14 6 -0.000245474 -0.000025459 -0.000183237 15 1 -0.000027412 0.000012984 -0.000042441 16 1 0.000098441 -0.000073865 -0.000124577 17 7 -0.001790321 0.001874999 -0.000650524 18 8 -0.000685439 0.001817828 0.001394454 19 8 0.002094034 -0.002675327 -0.000715950 20 1 -0.000178997 -0.000151941 -0.000039921 21 1 0.000051754 -0.000090060 0.000026839 22 1 -0.000264363 -0.000685940 0.001168250 23 1 0.000032529 -0.000416394 0.000311765 24 6 -0.000319495 -0.000020642 0.000545602 25 6 0.000215375 -0.000058421 -0.000211564 26 1 0.000009538 -0.000005019 0.000020113 27 1 0.000252054 -0.000083753 -0.000164519 28 1 0.000351832 -0.000091508 -0.000033586 29 1 0.000012382 -0.000011793 -0.000012755 30 1 -0.000271661 -0.000276721 -0.000196184 31 1 -0.000074439 -0.000165521 -0.000184750 32 1 -0.000120585 -0.000157633 -0.000064479 33 8 -0.000550343 0.000138048 -0.000256245 34 1 0.000807293 -0.000506613 0.000077927 35 1 -0.000072120 -0.000459840 0.000398817 36 8 -0.000166974 0.000037229 0.000357860 37 1 0.000112976 -0.000117209 -0.000061791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172419 RMS 0.000803419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004327890 RMS 0.000659316 Search for a saddle point. Step number 69 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 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 --- -0.06268 0.00004 0.00100 0.00223 0.00327 Eigenvalues --- 0.00405 0.00470 0.00529 0.01040 0.01053 Eigenvalues --- 0.01253 0.01424 0.01530 0.01631 0.01682 Eigenvalues --- 0.01717 0.01735 0.01870 0.02043 0.02105 Eigenvalues --- 0.02112 0.02209 0.02264 0.02351 0.02488 Eigenvalues --- 0.02606 0.02680 0.02698 0.02717 0.02727 Eigenvalues --- 0.02882 0.03827 0.04673 0.05503 0.06259 Eigenvalues --- 0.07151 0.07762 0.08412 0.08494 0.09318 Eigenvalues --- 0.10404 0.10668 0.10896 0.11135 0.11225 Eigenvalues --- 0.11517 0.11764 0.11847 0.12065 0.12618 Eigenvalues --- 0.13161 0.13939 0.14769 0.15515 0.15627 Eigenvalues --- 0.16343 0.16754 0.17080 0.17361 0.17993 Eigenvalues --- 0.18854 0.19180 0.19325 0.19836 0.21553 Eigenvalues --- 0.23180 0.24030 0.26821 0.27246 0.27831 Eigenvalues --- 0.28791 0.29337 0.29455 0.32079 0.32983 Eigenvalues --- 0.33121 0.33483 0.33585 0.33858 0.33873 Eigenvalues --- 0.34663 0.34754 0.34905 0.35017 0.35160 Eigenvalues --- 0.35605 0.35866 0.36052 0.36700 0.38106 Eigenvalues --- 0.38905 0.39291 0.40454 0.41307 0.42003 Eigenvalues --- 0.42942 0.43122 0.43490 0.43571 0.44862 Eigenvalues --- 0.45766 0.47055 0.48139 0.48759 0.54138 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 -0.84631 0.19705 0.18673 -0.15369 0.14466 D26 R14 D36 D27 D35 1 0.12176 0.11770 -0.11625 -0.10264 -0.09616 RFO step: Lambda0=4.825400585D-06 Lambda=-7.98574151D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07288404 RMS(Int)= 0.00182076 Iteration 2 RMS(Cart)= 0.00307283 RMS(Int)= 0.00005404 Iteration 3 RMS(Cart)= 0.00000855 RMS(Int)= 0.00005393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69008 0.00315 0.00000 0.01095 0.01095 2.70103 R2 2.05433 0.00017 0.00000 0.00020 0.00020 2.05453 R3 2.06467 0.00016 0.00000 0.00004 0.00004 2.06471 R4 2.06480 0.00009 0.00000 0.00001 0.00001 2.06481 R5 2.57278 0.00083 0.00000 0.00103 0.00103 2.57381 R6 2.63981 0.00001 0.00000 0.00063 0.00063 2.64044 R7 2.64367 0.00021 0.00000 -0.00033 -0.00033 2.64334 R8 2.62799 0.00018 0.00000 -0.00033 -0.00033 2.62766 R9 2.04232 0.00001 0.00000 0.00005 0.00005 2.04237 R10 2.64257 -0.00012 0.00000 0.00017 0.00017 2.64274 R11 2.04547 0.00025 0.00000 0.00068 0.00068 2.04614 R12 2.77098 -0.00088 0.00000 -0.00256 -0.00256 2.76843 R13 2.65472 -0.00013 0.00000 -0.00067 -0.00067 2.65404 R14 2.62052 -0.00313 0.00000 -0.01296 -0.01296 2.60756 R15 2.04013 -0.00009 0.00000 -0.00014 -0.00014 2.03998 R16 4.15987 -0.00018 0.00000 0.02099 0.02099 4.18086 R17 2.69653 0.00078 0.00000 0.00047 0.00047 2.69700 R18 2.04991 0.00000 0.00000 -0.00002 -0.00002 2.04989 R19 4.23140 0.00088 0.00000 0.18875 0.18875 4.42015 R20 2.68899 0.00006 0.00000 -0.00014 -0.00014 2.68885 R21 2.68848 -0.00013 0.00000 -0.00042 -0.00042 2.68807 R22 2.59619 0.00010 0.00000 -0.00003 -0.00003 2.59617 R23 2.04420 -0.00009 0.00000 -0.00033 -0.00033 2.04387 R24 2.65173 0.00038 0.00000 0.00070 0.00070 2.65243 R25 2.04219 -0.00022 0.00000 -0.00017 -0.00017 2.04203 R26 2.65277 -0.00039 0.00000 -0.00048 -0.00048 2.65229 R27 2.69116 -0.00034 0.00000 -0.00207 -0.00207 2.68909 R28 2.59498 0.00014 0.00000 0.00030 0.00030 2.59527 R29 2.04164 0.00015 0.00000 0.00013 0.00013 2.04177 R30 2.04814 0.00002 0.00000 -0.00006 -0.00006 2.04808 R31 2.35476 -0.00225 0.00000 -0.00176 -0.00176 2.35300 R32 2.35574 -0.00156 0.00000 -0.00349 -0.00349 2.35224 R33 2.61291 -0.00008 0.00000 0.00066 0.00066 2.61357 R34 2.04845 -0.00003 0.00000 0.00042 0.00042 2.04887 R35 2.04704 0.00000 0.00000 0.00002 0.00002 2.04706 R36 1.82402 0.00073 0.00000 0.00122 0.00122 1.82524 R37 1.84067 0.00029 0.00000 -0.00237 -0.00237 1.83830 R38 1.82283 -0.00015 0.00000 -0.00084 -0.00084 1.82199 A1 1.84552 0.00053 0.00000 0.00107 0.00107 1.84659 A2 1.94075 0.00016 0.00000 -0.00156 -0.00156 1.93919 A3 1.93928 0.00013 0.00000 0.00037 0.00037 1.93965 A4 1.91053 -0.00029 0.00000 0.00107 0.00107 1.91161 A5 1.91206 -0.00028 0.00000 -0.00094 -0.00094 1.91111 A6 1.91441 -0.00024 0.00000 0.00004 0.00004 1.91444 A7 2.06538 0.00106 0.00000 0.00209 0.00209 2.06747 A8 2.17392 0.00001 0.00000 -0.00017 -0.00017 2.17374 A9 2.02648 -0.00003 0.00000 -0.00055 -0.00055 2.02593 A10 2.08278 0.00002 0.00000 0.00074 0.00074 2.08352 A11 2.09090 -0.00018 0.00000 -0.00071 -0.00071 2.09020 A12 2.11197 0.00011 0.00000 -0.00002 -0.00002 2.11195 A13 2.08031 0.00007 0.00000 0.00072 0.00072 2.08103 A14 2.12637 0.00001 0.00000 -0.00055 -0.00056 2.12582 A15 2.05748 0.00025 0.00000 0.00334 0.00334 2.06082 A16 2.09930 -0.00026 0.00000 -0.00282 -0.00282 2.09649 A17 2.15960 -0.00084 0.00000 -0.00380 -0.00380 2.15579 A18 2.04605 0.00025 0.00000 0.00180 0.00180 2.04785 A19 2.07737 0.00059 0.00000 0.00204 0.00204 2.07942 A20 2.17020 -0.00124 0.00000 -0.00883 -0.00882 2.16137 A21 1.98596 0.00067 0.00000 0.00297 0.00293 1.98889 A22 1.64493 0.00134 0.00000 0.01526 0.01521 1.66014 A23 2.06286 0.00038 0.00000 0.00404 0.00406 2.06692 A24 1.93491 -0.00070 0.00000 -0.01405 -0.01402 1.92089 A25 1.43259 0.00022 0.00000 0.00649 0.00650 1.43909 A26 2.18369 0.00030 0.00000 0.00525 0.00508 2.18876 A27 2.07651 -0.00024 0.00000 -0.00047 -0.00096 2.07555 A28 1.56938 0.00003 0.00000 -0.03341 -0.03338 1.53600 A29 2.01526 -0.00000 0.00000 0.00026 0.00010 2.01535 A30 1.64782 -0.00009 0.00000 0.00783 0.00791 1.65573 A31 1.61212 -0.00037 0.00000 -0.01143 -0.01146 1.60066 A32 2.15985 0.00036 0.00000 0.00098 0.00098 2.16083 A33 2.08712 -0.00029 0.00000 -0.00112 -0.00112 2.08599 A34 2.03621 -0.00008 0.00000 0.00014 0.00014 2.03636 A35 2.12286 0.00008 0.00000 0.00009 0.00009 2.12295 A36 2.09099 -0.00003 0.00000 0.00029 0.00029 2.09128 A37 2.06928 -0.00005 0.00000 -0.00037 -0.00037 2.06891 A38 2.09406 -0.00006 0.00000 -0.00005 -0.00005 2.09401 A39 2.10605 -0.00006 0.00000 -0.00023 -0.00023 2.10582 A40 2.08301 0.00012 0.00000 0.00032 0.00031 2.08333 A41 2.09576 -0.00016 0.00000 -0.00037 -0.00037 2.09539 A42 2.08984 0.00167 0.00000 0.00274 0.00274 2.09259 A43 2.09758 -0.00150 0.00000 -0.00237 -0.00237 2.09520 A44 2.08612 0.00024 0.00000 0.00044 0.00044 2.08655 A45 2.08711 -0.00014 0.00000 -0.00009 -0.00009 2.08701 A46 2.10996 -0.00011 0.00000 -0.00034 -0.00034 2.10962 A47 2.13127 -0.00003 0.00000 -0.00023 -0.00023 2.13104 A48 2.07144 -0.00001 0.00000 -0.00003 -0.00003 2.07141 A49 2.08046 0.00004 0.00000 0.00027 0.00026 2.08072 A50 2.08189 -0.00141 0.00000 -0.00312 -0.00314 2.07875 A51 2.06646 0.00433 0.00000 0.01174 0.01173 2.07818 A52 2.13481 -0.00291 0.00000 -0.00854 -0.00856 2.12625 A53 2.12525 -0.00023 0.00000 -0.00157 -0.00157 2.12367 A54 2.08077 -0.00020 0.00000 -0.00105 -0.00105 2.07972 A55 2.07717 0.00043 0.00000 0.00263 0.00263 2.07979 A56 2.09501 0.00013 0.00000 0.00027 0.00027 2.09528 A57 2.07674 -0.00006 0.00000 -0.00017 -0.00017 2.07657 A58 2.11144 -0.00008 0.00000 -0.00011 -0.00011 2.11133 A59 1.73900 -0.00110 0.00000 -0.03355 -0.03355 1.70545 A60 1.82471 0.00009 0.00000 -0.00067 -0.00067 1.82403 A61 3.20218 0.00001 0.00000 -0.02290 -0.02290 3.17928 A62 3.02555 0.00017 0.00000 -0.01916 -0.01916 3.00639 D1 3.10226 0.00006 0.00000 0.02838 0.02838 3.13065 D2 -1.10873 0.00012 0.00000 0.02947 0.02947 -1.07926 D3 1.02903 0.00002 0.00000 0.02868 0.02868 1.05771 D4 0.06048 -0.00039 0.00000 -0.05597 -0.05597 0.00450 D5 -3.08585 -0.00039 0.00000 -0.05231 -0.05231 -3.13817 D6 3.14133 -0.00003 0.00000 0.00518 0.00518 -3.13668 D7 -0.00064 -0.00002 0.00000 0.00711 0.00711 0.00647 D8 0.00462 -0.00004 0.00000 0.00141 0.00141 0.00602 D9 -3.13735 -0.00002 0.00000 0.00334 0.00334 -3.13401 D10 -3.13816 0.00005 0.00000 -0.00431 -0.00431 3.14071 D11 0.00411 0.00001 0.00000 -0.00497 -0.00496 -0.00085 D12 -0.00105 0.00005 0.00000 -0.00085 -0.00085 -0.00190 D13 3.14123 0.00001 0.00000 -0.00151 -0.00151 3.13972 D14 -0.00377 -0.00000 0.00000 0.00104 0.00104 -0.00273 D15 -3.13735 0.00001 0.00000 0.00499 0.00500 -3.13235 D16 3.13819 -0.00002 0.00000 -0.00085 -0.00086 3.13733 D17 0.00461 -0.00001 0.00000 0.00310 0.00310 0.00771 D18 3.12089 0.00012 0.00000 -0.00120 -0.00120 3.11969 D19 -0.00068 0.00003 0.00000 -0.00389 -0.00389 -0.00458 D20 -0.02890 0.00011 0.00000 -0.00521 -0.00521 -0.03411 D21 3.13271 0.00002 0.00000 -0.00791 -0.00791 3.12481 D22 -0.29431 -0.00036 0.00000 -0.08496 -0.08494 -0.37925 D23 -3.05006 0.00009 0.00000 -0.08091 -0.08090 -3.13096 D24 1.78084 -0.00074 0.00000 -0.09471 -0.09474 1.68610 D25 2.82692 -0.00027 0.00000 -0.08222 -0.08220 2.74472 D26 0.07118 0.00018 0.00000 -0.07817 -0.07816 -0.00699 D27 -1.38111 -0.00066 0.00000 -0.09197 -0.09200 -1.47311 D28 0.00436 -0.00002 0.00000 0.00446 0.00446 0.00882 D29 -3.13777 0.00003 0.00000 0.00240 0.00241 -3.13537 D30 -3.11820 -0.00008 0.00000 0.00197 0.00196 -3.11623 D31 0.02286 -0.00004 0.00000 -0.00009 -0.00009 0.02276 D32 -3.01210 0.00042 0.00000 0.01520 0.01524 -2.99686 D33 0.26915 -0.00008 0.00000 -0.03006 -0.03003 0.23912 D34 -1.34810 0.00034 0.00000 0.00153 0.00152 -1.34658 D35 -0.27194 -0.00001 0.00000 0.01061 0.01064 -0.26130 D36 3.00931 -0.00051 0.00000 -0.03465 -0.03463 2.97468 D37 1.39207 -0.00009 0.00000 -0.00306 -0.00308 1.38898 D38 1.33588 0.00002 0.00000 0.01231 0.01230 1.34818 D39 -1.66605 -0.00048 0.00000 -0.03296 -0.03298 -1.69903 D40 2.99988 -0.00006 0.00000 -0.00136 -0.00143 2.99846 D41 -2.89750 0.00056 0.00000 0.07179 0.07186 -2.82564 D42 -0.64038 -0.00041 0.00000 0.06439 0.06437 -0.57601 D43 1.40554 0.00005 0.00000 0.07047 0.07042 1.47595 D44 -0.02969 0.00012 0.00000 0.00795 0.00794 -0.02175 D45 3.11658 0.00007 0.00000 0.00674 0.00673 3.12331 D46 2.97660 0.00058 0.00000 0.05173 0.05174 3.02834 D47 -0.16031 0.00054 0.00000 0.05052 0.05053 -0.10978 D48 -1.65305 0.00012 0.00000 0.04282 0.04282 -1.61023 D49 1.49323 0.00008 0.00000 0.04161 0.04161 1.53484 D50 0.44452 -0.00014 0.00000 0.06395 0.06427 0.50878 D51 2.63265 0.00014 0.00000 0.06715 0.06716 2.69981 D52 -1.63321 0.00011 0.00000 0.06677 0.06645 -1.56677 D53 3.13152 0.00001 0.00000 0.00086 0.00086 3.13237 D54 -0.02173 0.00000 0.00000 0.00238 0.00238 -0.01935 D55 -0.01463 0.00005 0.00000 0.00203 0.00203 -0.01260 D56 3.11530 0.00005 0.00000 0.00355 0.00355 3.11886 D57 -3.13322 0.00001 0.00000 -0.00061 -0.00061 -3.13384 D58 0.00265 0.00005 0.00000 0.00242 0.00242 0.00506 D59 0.01273 -0.00003 0.00000 -0.00174 -0.00174 0.01099 D60 -3.13459 0.00001 0.00000 0.00129 0.00129 -3.13330 D61 0.00813 -0.00005 0.00000 -0.00224 -0.00224 0.00589 D62 3.13803 -0.00000 0.00000 0.00142 0.00141 3.13945 D63 -3.12195 -0.00005 0.00000 -0.00374 -0.00374 -3.12569 D64 0.00795 0.00000 0.00000 -0.00009 -0.00009 0.00786 D65 0.00100 0.00004 0.00000 0.00205 0.00205 0.00305 D66 3.13832 0.00001 0.00000 0.00100 0.00099 3.13931 D67 -3.12906 -0.00001 0.00000 -0.00155 -0.00155 -3.13061 D68 0.00826 -0.00004 0.00000 -0.00261 -0.00261 0.00566 D69 -0.00291 -0.00002 0.00000 -0.00175 -0.00175 -0.00467 D70 3.14004 -0.00005 0.00000 -0.00365 -0.00365 3.13639 D71 -3.14022 -0.00000 0.00000 -0.00070 -0.00070 -3.14092 D72 0.00274 -0.00003 0.00000 -0.00260 -0.00261 0.00014 D73 -3.13159 -0.00052 0.00000 -0.01363 -0.01363 3.13796 D74 0.00197 0.00045 0.00000 -0.00260 -0.00260 -0.00063 D75 0.00572 -0.00054 0.00000 -0.01468 -0.01468 -0.00896 D76 3.13928 0.00043 0.00000 -0.00365 -0.00365 3.13563 D77 -0.00428 0.00001 0.00000 0.00165 0.00165 -0.00263 D78 -3.14012 -0.00002 0.00000 -0.00140 -0.00140 -3.14152 D79 3.13593 0.00005 0.00000 0.00358 0.00357 3.13950 D80 0.00009 0.00001 0.00000 0.00053 0.00053 0.00062 D81 -0.00354 -0.00002 0.00000 -0.00217 -0.00217 -0.00571 D82 3.13736 0.00002 0.00000 -0.00150 -0.00150 3.13586 D83 3.13859 -0.00007 0.00000 -0.00011 -0.00011 3.13848 D84 -0.00370 -0.00003 0.00000 0.00056 0.00056 -0.00314 Item Value Threshold Converged? Maximum Force 0.004328 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.288319 0.001800 NO RMS Displacement 0.073157 0.001200 NO Predicted change in Energy=-4.501915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.027539 -0.948316 -0.224204 2 8 0 -6.300508 0.028959 0.523672 3 6 0 -4.954350 0.119345 0.337280 4 6 0 -4.221321 -0.678253 -0.545239 5 6 0 -2.845892 -0.504569 -0.652515 6 6 0 -2.163446 0.456079 0.100586 7 6 0 -0.713168 0.653205 0.037128 8 6 0 0.174414 -0.307847 -0.401726 9 6 0 1.596560 -0.217796 -0.322562 10 6 0 2.290435 0.906359 0.206013 11 6 0 3.662302 0.941279 0.270660 12 6 0 4.414439 -0.147137 -0.198108 13 6 0 3.766348 -1.269748 -0.736274 14 6 0 2.394505 -1.296438 -0.795019 15 1 0 1.899660 -2.166047 -1.211579 16 1 0 4.353094 -2.101219 -1.099288 17 7 0 5.835407 -0.107958 -0.132867 18 8 0 6.487916 -1.083264 -0.549297 19 8 0 6.391517 0.899330 0.342027 20 1 0 4.173101 1.804156 0.673416 21 1 0 1.734443 1.763879 0.560028 22 1 0 -0.209546 -1.175660 -0.927240 23 1 0 -0.347388 1.430076 0.691363 24 6 0 -2.924156 1.250918 0.973546 25 6 0 -4.292130 1.089191 1.097210 26 1 0 -4.866981 1.705151 1.778081 27 1 0 -2.425939 2.008998 1.567367 28 1 0 -2.306045 -1.131367 -1.351146 29 1 0 -4.707099 -1.430714 -1.150136 30 1 0 -8.064056 -0.849693 0.088735 31 1 0 -6.950598 -0.759564 -1.297620 32 1 0 -6.673867 -1.957906 -0.001665 33 8 0 -0.803954 2.321259 -1.413437 34 1 0 0.114885 2.286141 -1.709092 35 1 0 -0.073057 -1.365498 1.669811 36 8 0 -0.128496 -1.915388 2.470350 37 1 0 -1.009759 -1.742864 2.821362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429321 0.000000 3 C 2.398599 1.362003 0.000000 4 C 2.837404 2.442486 1.397260 0.000000 5 C 4.226883 3.688148 2.411340 1.390496 0.000000 6 C 5.073186 4.180516 2.821092 2.436934 1.398477 7 C 6.519543 5.643117 4.285175 3.797245 2.522808 8 C 7.232555 6.549382 5.199312 4.413647 3.037078 9 C 8.655543 7.946110 6.592683 5.840320 4.463909 10 C 9.510497 8.641472 7.288589 6.743763 5.395335 11 C 10.866838 10.007693 8.656021 8.089505 6.730477 12 C 11.470024 10.740673 9.387857 8.659038 7.283313 13 C 10.810807 10.228181 8.895655 8.011817 6.656893 14 C 9.445736 8.893754 7.569162 6.649337 5.301803 15 H 9.063811 8.664404 7.389143 6.334347 5.058985 16 H 11.472305 10.985030 9.675906 8.709328 7.387442 17 N 12.890692 12.154432 10.802387 10.081323 8.705877 18 O 13.520039 12.881463 11.539400 10.716894 9.352300 19 O 13.557489 12.723130 11.372648 10.766074 9.396264 20 H 11.568758 10.624040 9.287730 8.838200 7.506967 21 H 9.205615 8.220201 6.891593 6.531213 5.253150 22 H 6.857914 6.376211 5.078309 4.060502 2.734257 23 H 7.149785 6.118078 4.802863 4.580567 3.433858 24 C 4.807181 3.618746 2.409768 2.776877 2.394146 25 C 3.657872 2.342353 1.398795 2.413817 2.773664 26 H 3.964598 2.537353 2.144369 3.390473 3.856872 27 H 5.755880 4.474610 3.387737 3.861064 3.379682 28 H 4.857573 4.562568 3.380619 2.126753 1.082772 29 H 2.544504 2.733354 2.162457 1.080776 2.137630 30 H 1.087209 2.017747 3.266662 3.898452 5.281837 31 H 1.092598 2.088418 2.725873 2.832250 4.162907 32 H 1.092648 2.088781 2.717829 2.819214 4.145984 33 O 7.130036 6.262518 5.013903 4.629172 3.568448 34 H 7.980028 7.158029 5.880459 5.380044 4.203644 35 H 7.219845 6.483771 5.273274 4.752562 3.717931 36 O 7.469448 6.757497 5.654998 5.232160 4.373435 37 H 6.791204 6.034132 5.019789 4.773000 4.119779 6 7 8 9 10 6 C 0.000000 7 C 1.464988 0.000000 8 C 2.510277 1.379861 0.000000 9 C 3.843280 2.494567 1.427191 0.000000 10 C 4.477826 3.018980 2.514197 1.422877 0.000000 11 C 5.848392 4.391157 3.765339 2.441855 1.373833 12 C 6.612236 5.195021 4.247953 2.821511 2.405112 13 C 6.232277 4.935784 3.733519 2.446578 2.793146 14 C 4.964710 3.761809 2.461868 1.422463 2.421820 15 H 5.010604 4.041575 2.661812 2.162846 3.406163 16 H 7.102448 5.877526 4.600450 3.427691 3.873486 17 N 8.022113 6.594855 5.670898 4.244512 3.702770 18 O 8.811243 7.430669 6.362653 4.972506 4.706160 19 O 8.569841 7.115483 6.376741 4.968025 4.103343 20 H 6.503635 5.060155 4.648223 3.423277 2.137507 21 H 4.137024 2.738215 2.765991 2.173709 1.081570 22 H 2.745310 2.128001 1.084753 2.131937 3.445137 23 H 2.143771 1.079512 2.118372 2.742710 2.732756 24 C 1.404460 2.474390 3.731254 4.926853 5.282024 25 C 2.434212 3.758035 4.914117 6.196825 6.645136 26 H 3.418080 4.625113 5.849734 7.063129 7.371436 27 H 2.152186 2.667093 4.000866 4.971009 5.031230 28 H 2.155886 2.765729 2.780694 4.137985 5.263525 29 H 3.405064 4.658733 5.064594 6.472415 7.501102 30 H 6.043375 7.503127 8.270825 9.689993 10.502998 31 H 5.133185 6.533223 7.195309 8.619638 9.509621 32 H 5.116803 6.507636 7.055614 8.457595 9.413068 33 O 2.760323 2.212417 2.982108 3.660502 3.768263 34 H 3.437275 2.530107 2.905431 3.222968 3.210054 35 H 3.185959 2.674053 2.339045 2.841547 3.590283 36 O 3.921819 3.586095 3.305262 3.695672 4.352092 37 H 3.683608 3.685251 3.721537 4.359242 4.974908 11 12 13 14 15 11 C 0.000000 12 C 1.403604 0.000000 13 C 2.431745 1.403531 0.000000 14 C 2.783947 2.399444 1.373360 0.000000 15 H 3.867740 3.380419 2.124568 1.083795 0.000000 16 H 3.407454 2.152748 1.080460 2.139234 2.456857 17 N 2.446655 1.423004 2.448441 3.700100 4.570498 18 O 3.571442 2.301950 2.734350 4.106317 4.760581 19 O 2.730471 2.301234 3.571995 4.700041 5.655706 20 H 1.080594 2.150661 3.406106 3.864374 4.948156 21 H 2.115903 3.377741 3.874523 3.411359 4.313954 22 H 4.572483 4.792779 3.981589 2.610201 2.347438 23 H 4.061223 5.094483 5.123478 4.142606 4.647851 24 C 6.631090 7.561898 7.351196 6.156703 6.302350 25 C 7.998629 8.888797 8.594494 7.347302 7.366502 26 H 8.695085 9.668560 9.471345 8.267984 8.349352 27 H 6.315706 7.386243 7.375727 6.304240 6.623016 28 H 6.522828 6.889348 6.105012 4.736211 4.333359 29 H 8.814300 9.260474 8.485075 7.111744 6.647838 30 H 11.863733 12.501548 11.866573 10.505337 10.134064 31 H 10.862137 11.434512 10.743758 9.373995 8.961733 32 H 10.738520 11.236903 10.488627 9.127010 8.660980 33 O 4.968699 5.899291 5.851628 4.868297 5.242728 34 H 4.279280 5.166244 5.188825 4.343624 4.822335 35 H 4.607792 5.011102 4.532046 3.488412 3.582583 36 O 5.231571 5.557484 5.086167 4.172680 4.211038 37 H 5.961448 6.409795 5.974262 4.986634 4.990833 16 17 18 19 20 16 H 0.000000 17 N 2.665391 0.000000 18 O 2.428207 1.245152 0.000000 19 O 3.903313 1.244754 2.175875 0.000000 20 H 4.292648 2.658860 3.897511 2.418657 0.000000 21 H 4.954759 4.560897 5.650870 4.741657 2.441625 22 H 4.658749 6.189707 6.708754 7.034960 5.536153 23 H 6.145812 6.424318 7.387659 6.768794 4.535976 24 C 8.275979 8.933120 9.816036 9.343671 7.125110 25 C 9.473290 10.271966 11.119350 10.711988 8.505934 26 H 10.381594 11.021806 11.921646 11.378286 9.107863 27 H 8.364222 8.696099 9.669496 8.971084 6.662464 28 H 6.734105 8.295469 8.830574 9.090553 7.395638 29 H 9.085112 10.673751 11.216510 11.438310 9.625366 30 H 12.536480 13.921004 14.567826 14.563202 12.535261 31 H 11.384763 12.855472 13.463225 13.544461 11.584227 32 H 11.082381 12.646005 13.202175 13.378572 11.500676 33 O 6.800893 7.184851 8.093756 7.541774 5.421571 34 H 6.130514 6.398482 7.301612 6.747329 4.730514 35 H 5.272571 6.304047 6.931845 6.977333 5.391601 36 O 5.732495 6.753642 7.320356 7.413701 5.963867 37 H 6.652827 7.632607 8.246912 8.240582 6.637549 21 22 23 24 25 21 H 0.000000 22 H 3.825172 0.000000 23 H 2.112509 3.070625 0.000000 24 C 4.704962 4.107356 2.598356 0.000000 25 C 6.087968 5.088757 3.980189 1.383041 0.000000 26 H 6.713115 6.108154 4.656538 2.151320 1.083257 27 H 4.287609 4.612755 2.328713 1.084218 2.133018 28 H 5.325465 2.139385 3.816958 3.385489 3.856145 29 H 7.390774 4.510290 5.530128 3.857468 3.401864 30 H 10.152018 7.926651 8.068920 5.622636 4.359326 31 H 9.233014 6.764030 7.235534 5.041079 4.027475 32 H 9.212320 6.576933 7.209926 5.030698 4.020571 33 O 3.263234 3.580245 2.330846 3.367280 4.470874 34 H 2.836306 3.563792 2.590121 4.183779 5.360020 35 H 3.780433 2.607555 2.974534 3.931816 4.914667 36 O 4.544983 3.478129 3.795371 4.481253 5.314966 37 H 4.994149 3.874801 3.878554 4.005255 4.665533 26 27 28 29 30 26 H 0.000000 27 H 2.468889 0.000000 28 H 4.939260 4.288820 0.000000 29 H 4.293444 4.941672 2.427977 0.000000 30 H 4.427461 6.492060 5.941994 3.625127 0.000000 31 H 4.458275 6.028733 4.659718 2.346376 1.780419 32 H 4.455369 6.020222 4.645657 2.337753 1.780150 33 O 5.203227 3.407864 3.765738 5.420440 8.063532 34 H 6.108758 4.155452 4.203378 6.113835 8.942076 35 H 5.694060 4.115066 3.763939 5.425007 8.162226 36 O 6.003398 4.636208 4.467688 5.857169 8.353497 37 H 5.277822 4.201730 4.411815 5.435122 7.617619 31 32 33 34 35 31 H 0.000000 32 H 1.786646 0.000000 33 O 6.876490 7.400015 0.000000 34 H 7.704978 8.186232 0.965873 0.000000 35 H 7.514877 6.834871 4.861359 4.978632 0.000000 36 O 7.878744 6.996752 5.786988 5.931258 0.972787 37 H 7.295647 6.332285 5.873073 6.166257 1.531628 36 37 36 O 0.000000 37 H 0.964157 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.975245 -0.901933 -0.676741 2 8 0 -6.285031 -0.066770 0.255496 3 6 0 -4.934145 0.060009 0.136805 4 6 0 -4.162383 -0.568997 -0.843537 5 6 0 -2.785883 -0.373837 -0.868833 6 6 0 -2.140238 0.443868 0.064033 7 6 0 -0.690722 0.654788 0.088658 8 6 0 0.221554 -0.211740 -0.477821 9 6 0 1.639036 -0.131183 -0.332462 10 6 0 2.302327 0.886636 0.408259 11 6 0 3.670640 0.915229 0.527925 12 6 0 4.449919 -0.072055 -0.095050 13 6 0 3.832703 -1.086503 -0.843274 14 6 0 2.464122 -1.108018 -0.955701 15 1 0 1.993178 -1.893868 -1.534721 16 1 0 4.440348 -1.839814 -1.323571 17 7 0 5.867236 -0.039176 0.027728 18 8 0 6.543953 -0.924575 -0.527723 19 8 0 6.395941 0.872349 0.690302 20 1 0 4.158082 1.696914 1.092772 21 1 0 1.725465 1.667286 0.885344 22 1 0 -0.134765 -0.976428 -1.159715 23 1 0 -0.356168 1.307458 0.880770 24 6 0 -2.939298 1.071709 1.033480 25 6 0 -4.309047 0.885503 1.077252 26 1 0 -4.913781 1.371345 1.833361 27 1 0 -2.470078 1.716910 1.767698 28 1 0 -2.215394 -0.867402 -1.645577 29 1 0 -4.618840 -1.206688 -1.587226 30 1 0 -8.023087 -0.863369 -0.389402 31 1 0 -6.862520 -0.529035 -1.697530 32 1 0 -6.619294 -1.933429 -0.620209 33 8 0 -0.747501 2.549363 -1.052459 34 1 0 0.181484 2.569860 -1.316045 35 1 0 -0.087802 -1.614584 1.368109 36 8 0 -0.165736 -2.295561 2.058408 37 1 0 -1.060526 -2.190228 2.401708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9000480 0.0964732 0.0939309 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.7496574141 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.27D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 -0.022123 0.000489 0.001075 Ang= -2.54 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= 27000000. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1961 878. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1971. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2824 2646. Error on total polarization charges = 0.02515 SCF Done: E(RB3LYP) = -1012.42265741 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 0.000224031 0.000218705 0.000144202 2 8 -0.000513220 -0.000325515 -0.000146173 3 6 0.000152796 -0.000027285 -0.000033666 4 6 0.000031047 0.000014746 -0.000004402 5 6 -0.000235299 0.000127438 -0.000149781 6 6 -0.000029786 -0.000269894 0.000554773 7 6 -0.001186276 0.001464330 0.000193652 8 6 0.000818596 -0.001108191 -0.000747265 9 6 0.000632159 -0.000037138 0.000122173 10 6 0.000068935 -0.000088867 0.000029159 11 6 -0.000040806 0.000013429 -0.000073872 12 6 -0.000055832 -0.000004765 -0.000083072 13 6 0.000226484 0.000059650 0.000059435 14 6 -0.000047620 0.000064479 -0.000058086 15 1 -0.000002987 -0.000011466 -0.000013073 16 1 0.000032623 -0.000016933 0.000003631 17 7 0.000081630 -0.000379102 0.000221103 18 8 -0.000306823 -0.000159553 -0.000254764 19 8 0.000161059 0.000494039 0.000119505 20 1 -0.000028250 -0.000021928 0.000009902 21 1 -0.000073290 0.000023217 0.000067952 22 1 -0.000065136 -0.000176082 0.000292605 23 1 0.000024521 0.000069736 0.000014311 24 6 0.000006619 0.000025578 -0.000035672 25 6 0.000021282 -0.000015158 0.000004401 26 1 0.000000919 -0.000003913 0.000003346 27 1 -0.000028559 -0.000012735 -0.000036218 28 1 0.000017330 -0.000019543 0.000019545 29 1 0.000005195 0.000030658 -0.000007766 30 1 0.000030958 0.000071570 -0.000005572 31 1 0.000009741 -0.000005284 0.000002161 32 1 -0.000002290 0.000038109 0.000034631 33 8 0.000250715 0.000210287 -0.000284474 34 1 -0.000156744 -0.000173526 0.000243920 35 1 -0.000158676 -0.000591429 0.000232020 36 8 0.000477547 0.000501030 -0.000557340 37 1 -0.000342592 0.000021307 0.000118774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464330 RMS 0.000300882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002010268 RMS 0.000203211 Search for a saddle point. Step number 70 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 54 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 --- -0.06254 -0.00015 0.00062 0.00085 0.00346 Eigenvalues --- 0.00409 0.00466 0.00538 0.01042 0.01063 Eigenvalues --- 0.01202 0.01425 0.01530 0.01631 0.01685 Eigenvalues --- 0.01717 0.01735 0.01868 0.02041 0.02103 Eigenvalues --- 0.02111 0.02210 0.02263 0.02352 0.02487 Eigenvalues --- 0.02605 0.02680 0.02696 0.02716 0.02727 Eigenvalues --- 0.02881 0.03814 0.04666 0.05495 0.06267 Eigenvalues --- 0.07109 0.07745 0.08412 0.08494 0.09318 Eigenvalues --- 0.10402 0.10661 0.10883 0.11131 0.11229 Eigenvalues --- 0.11528 0.11769 0.11826 0.12040 0.12616 Eigenvalues --- 0.13145 0.13943 0.14781 0.15494 0.15624 Eigenvalues --- 0.16342 0.16754 0.17081 0.17345 0.17995 Eigenvalues --- 0.18853 0.19178 0.19326 0.19836 0.21552 Eigenvalues --- 0.23166 0.24015 0.26817 0.27271 0.27839 Eigenvalues --- 0.28791 0.29401 0.29478 0.32101 0.32981 Eigenvalues --- 0.33130 0.33483 0.33630 0.33859 0.33882 Eigenvalues --- 0.34663 0.34754 0.34903 0.35019 0.35172 Eigenvalues --- 0.35667 0.35892 0.36061 0.36689 0.38090 Eigenvalues --- 0.38962 0.39347 0.40454 0.41318 0.42040 Eigenvalues --- 0.42943 0.43134 0.43495 0.43573 0.44872 Eigenvalues --- 0.45769 0.47053 0.48139 0.48759 0.54153 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 0.84594 -0.19683 -0.18521 0.15542 -0.15079 D26 R14 D36 D35 D27 1 -0.12882 -0.11912 0.11750 0.09699 0.09499 RFO step: Lambda0=2.055138407D-07 Lambda=-2.22520010D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07047431 RMS(Int)= 0.02667445 Iteration 2 RMS(Cart)= 0.02474960 RMS(Int)= 0.00272558 Iteration 3 RMS(Cart)= 0.00271073 RMS(Int)= 0.00002673 Iteration 4 RMS(Cart)= 0.00002217 RMS(Int)= 0.00001584 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70103 -0.00044 0.00000 -0.00590 -0.00590 2.69513 R2 2.05453 -0.00002 0.00000 -0.00012 -0.00012 2.05440 R3 2.06471 -0.00001 0.00000 0.00008 0.00008 2.06479 R4 2.06481 -0.00002 0.00000 -0.00007 -0.00007 2.06474 R5 2.57381 0.00025 0.00000 0.00157 0.00157 2.57538 R6 2.64044 -0.00003 0.00000 0.00090 0.00090 2.64134 R7 2.64334 0.00003 0.00000 -0.00050 -0.00050 2.64284 R8 2.62766 -0.00003 0.00000 -0.00102 -0.00102 2.62663 R9 2.04237 -0.00002 0.00000 -0.00012 -0.00012 2.04225 R10 2.64274 0.00011 0.00000 0.00054 0.00054 2.64328 R11 2.04614 0.00001 0.00000 0.00066 0.00066 2.04681 R12 2.76843 0.00035 0.00000 -0.00191 -0.00191 2.76652 R13 2.65404 0.00001 0.00000 -0.00086 -0.00086 2.65318 R14 2.60756 0.00201 0.00000 0.01085 0.01085 2.61841 R15 2.03998 0.00007 0.00000 -0.00057 -0.00057 2.03942 R16 4.18086 0.00005 0.00000 0.01543 0.01543 4.19629 R17 2.69700 0.00065 0.00000 0.00658 0.00658 2.70358 R18 2.04989 0.00002 0.00000 0.00098 0.00098 2.05087 R19 4.42015 -0.00015 0.00000 -0.11607 -0.11607 4.30408 R20 2.68885 -0.00001 0.00000 -0.00043 -0.00043 2.68842 R21 2.68807 -0.00001 0.00000 -0.00097 -0.00097 2.68709 R22 2.59617 0.00000 0.00000 0.00016 0.00016 2.59632 R23 2.04387 0.00008 0.00000 0.00034 0.00034 2.04421 R24 2.65243 0.00001 0.00000 -0.00035 -0.00035 2.65207 R25 2.04203 -0.00003 0.00000 -0.00008 -0.00008 2.04195 R26 2.65229 -0.00015 0.00000 -0.00125 -0.00125 2.65104 R27 2.68909 -0.00006 0.00000 0.00123 0.00123 2.69032 R28 2.59527 0.00007 0.00000 0.00081 0.00081 2.59609 R29 2.04177 0.00003 0.00000 0.00008 0.00008 2.04185 R30 2.04808 0.00001 0.00000 0.00004 0.00004 2.04811 R31 2.35300 0.00005 0.00000 -0.00106 -0.00106 2.35194 R32 2.35224 0.00052 0.00000 0.00200 0.00200 2.35425 R33 2.61357 0.00007 0.00000 0.00128 0.00128 2.61485 R34 2.04887 -0.00004 0.00000 0.00045 0.00045 2.04933 R35 2.04706 -0.00000 0.00000 -0.00003 -0.00003 2.04703 R36 1.82524 -0.00022 0.00000 -0.00001 -0.00001 1.82523 R37 1.83830 -0.00066 0.00000 -0.00427 -0.00427 1.83403 R38 1.82199 0.00036 0.00000 0.00256 0.00256 1.82456 A1 1.84659 -0.00008 0.00000 -0.00064 -0.00064 1.84595 A2 1.93919 0.00003 0.00000 0.00148 0.00148 1.94066 A3 1.93965 -0.00004 0.00000 -0.00053 -0.00053 1.93912 A4 1.91161 0.00001 0.00000 -0.00129 -0.00129 1.91031 A5 1.91111 0.00005 0.00000 0.00099 0.00099 1.91210 A6 1.91444 0.00003 0.00000 -0.00003 -0.00003 1.91441 A7 2.06747 -0.00007 0.00000 -0.00036 -0.00036 2.06711 A8 2.17374 -0.00001 0.00000 -0.00057 -0.00058 2.17316 A9 2.02593 0.00007 0.00000 0.00037 0.00036 2.02628 A10 2.08352 -0.00007 0.00000 0.00020 0.00019 2.08371 A11 2.09020 0.00003 0.00000 0.00012 0.00011 2.09031 A12 2.11195 -0.00001 0.00000 -0.00014 -0.00014 2.11181 A13 2.08103 -0.00002 0.00000 0.00002 0.00001 2.08105 A14 2.12582 0.00009 0.00000 -0.00079 -0.00080 2.12502 A15 2.06082 -0.00003 0.00000 0.00298 0.00298 2.06380 A16 2.09649 -0.00005 0.00000 -0.00223 -0.00223 2.09425 A17 2.15579 0.00007 0.00000 -0.00200 -0.00201 2.15378 A18 2.04785 -0.00013 0.00000 0.00148 0.00147 2.04932 A19 2.07942 0.00006 0.00000 0.00064 0.00063 2.08005 A20 2.16137 0.00009 0.00000 -0.00134 -0.00136 2.16002 A21 1.98889 -0.00007 0.00000 0.00118 0.00119 1.99008 A22 1.66014 0.00031 0.00000 0.00591 0.00590 1.66604 A23 2.06692 -0.00004 0.00000 0.00156 0.00156 2.06848 A24 1.92089 -0.00029 0.00000 0.00407 0.00407 1.92496 A25 1.43909 0.00001 0.00000 -0.01499 -0.01499 1.42410 A26 2.18876 -0.00006 0.00000 0.00057 0.00054 2.18930 A27 2.07555 0.00001 0.00000 -0.00266 -0.00259 2.07296 A28 1.53600 0.00015 0.00000 0.01774 0.01774 1.55373 A29 2.01535 0.00006 0.00000 0.00279 0.00271 2.01807 A30 1.65573 -0.00008 0.00000 -0.00099 -0.00099 1.65474 A31 1.60066 -0.00015 0.00000 -0.02685 -0.02684 1.57382 A32 2.16083 -0.00007 0.00000 -0.00113 -0.00113 2.15970 A33 2.08599 0.00008 0.00000 0.00033 0.00033 2.08632 A34 2.03636 -0.00002 0.00000 0.00080 0.00080 2.03715 A35 2.12295 0.00002 0.00000 -0.00007 -0.00007 2.12288 A36 2.09128 -0.00005 0.00000 -0.00044 -0.00044 2.09084 A37 2.06891 0.00003 0.00000 0.00051 0.00051 2.06942 A38 2.09401 -0.00003 0.00000 -0.00077 -0.00077 2.09324 A39 2.10582 -0.00000 0.00000 -0.00011 -0.00011 2.10571 A40 2.08333 0.00004 0.00000 0.00089 0.00089 2.08421 A41 2.09539 0.00004 0.00000 0.00088 0.00088 2.09626 A42 2.09259 0.00033 0.00000 0.00377 0.00377 2.09636 A43 2.09520 -0.00037 0.00000 -0.00466 -0.00466 2.09054 A44 2.08655 0.00001 0.00000 -0.00004 -0.00004 2.08651 A45 2.08701 -0.00003 0.00000 -0.00026 -0.00026 2.08676 A46 2.10962 0.00002 0.00000 0.00030 0.00030 2.10992 A47 2.13104 -0.00001 0.00000 -0.00077 -0.00077 2.13027 A48 2.07141 0.00001 0.00000 0.00058 0.00058 2.07199 A49 2.08072 0.00000 0.00000 0.00019 0.00019 2.08092 A50 2.07875 -0.00055 0.00000 -0.00515 -0.00516 2.07359 A51 2.07818 0.00018 0.00000 0.00263 0.00262 2.08080 A52 2.12625 0.00038 0.00000 0.00255 0.00254 2.12878 A53 2.12367 0.00004 0.00000 -0.00119 -0.00120 2.12247 A54 2.07972 -0.00001 0.00000 0.00144 0.00144 2.08116 A55 2.07979 -0.00003 0.00000 -0.00027 -0.00027 2.07952 A56 2.09528 0.00004 0.00000 0.00012 0.00011 2.09539 A57 2.07657 -0.00002 0.00000 0.00002 0.00002 2.07660 A58 2.11133 -0.00002 0.00000 -0.00014 -0.00014 2.11119 A59 1.70545 -0.00047 0.00000 -0.01901 -0.01901 1.68644 A60 1.82403 0.00002 0.00000 -0.00226 -0.00226 1.82177 A61 3.17928 0.00024 0.00000 0.00630 0.00630 3.18558 A62 3.00639 0.00030 0.00000 -0.00188 -0.00188 3.00451 D1 3.13065 0.00005 0.00000 -0.01309 -0.01309 3.11756 D2 -1.07926 0.00004 0.00000 -0.01423 -0.01423 -1.09349 D3 1.05771 0.00007 0.00000 -0.01360 -0.01360 1.04411 D4 0.00450 0.00005 0.00000 0.04732 0.04732 0.05182 D5 -3.13817 0.00002 0.00000 0.04031 0.04031 -3.09786 D6 -3.13668 -0.00002 0.00000 -0.00350 -0.00350 -3.14018 D7 0.00647 -0.00001 0.00000 0.00115 0.00115 0.00763 D8 0.00602 0.00001 0.00000 0.00373 0.00373 0.00975 D9 -3.13401 0.00002 0.00000 0.00839 0.00839 -3.12563 D10 3.14071 0.00003 0.00000 0.00491 0.00491 -3.13756 D11 -0.00085 0.00001 0.00000 0.00425 0.00425 0.00340 D12 -0.00190 -0.00000 0.00000 -0.00172 -0.00172 -0.00362 D13 3.13972 -0.00002 0.00000 -0.00238 -0.00238 3.13734 D14 -0.00273 0.00001 0.00000 0.00082 0.00081 -0.00192 D15 -3.13235 -0.00000 0.00000 0.00534 0.00534 -3.12701 D16 3.13733 -0.00001 0.00000 -0.00376 -0.00376 3.13357 D17 0.00771 -0.00002 0.00000 0.00077 0.00077 0.00848 D18 3.11969 0.00004 0.00000 0.00136 0.00135 3.12104 D19 -0.00458 -0.00003 0.00000 -0.00712 -0.00712 -0.01170 D20 -0.03411 0.00005 0.00000 -0.00323 -0.00322 -0.03734 D21 3.12481 -0.00002 0.00000 -0.01170 -0.01170 3.11311 D22 -0.37925 -0.00007 0.00000 -0.11579 -0.11579 -0.49504 D23 -3.13096 -0.00002 0.00000 -0.12016 -0.12016 3.03207 D24 1.68610 -0.00016 0.00000 -0.10638 -0.10637 1.57973 D25 2.74472 -0.00000 0.00000 -0.10717 -0.10717 2.63755 D26 -0.00699 0.00005 0.00000 -0.11154 -0.11154 -0.11852 D27 -1.47311 -0.00009 0.00000 -0.09775 -0.09775 -1.57087 D28 0.00882 0.00004 0.00000 0.00917 0.00918 0.01800 D29 -3.13537 0.00004 0.00000 0.00326 0.00326 -3.13211 D30 -3.11623 -0.00003 0.00000 0.00111 0.00110 -3.11513 D31 0.02276 -0.00003 0.00000 -0.00481 -0.00481 0.01795 D32 -2.99686 0.00012 0.00000 0.00217 0.00216 -2.99470 D33 0.23912 0.00004 0.00000 -0.00724 -0.00724 0.23188 D34 -1.34658 0.00013 0.00000 0.01358 0.01358 -1.33300 D35 -0.26130 0.00006 0.00000 0.00660 0.00660 -0.25470 D36 2.97468 -0.00001 0.00000 -0.00281 -0.00280 2.97187 D37 1.38898 0.00007 0.00000 0.01801 0.01802 1.40700 D38 1.34818 -0.00011 0.00000 -0.00854 -0.00854 1.33964 D39 -1.69903 -0.00018 0.00000 -0.01795 -0.01795 -1.71698 D40 2.99846 -0.00010 0.00000 0.00287 0.00288 3.00133 D41 -2.82564 -0.00010 0.00000 0.04718 0.04716 -2.77848 D42 -0.57601 0.00005 0.00000 0.05052 0.05054 -0.52548 D43 1.47595 0.00000 0.00000 0.04721 0.04722 1.52317 D44 -0.02175 0.00009 0.00000 -0.00832 -0.00833 -0.03008 D45 3.12331 0.00011 0.00000 -0.00745 -0.00745 3.11586 D46 3.02834 0.00017 0.00000 0.00055 0.00056 3.02891 D47 -0.10978 0.00018 0.00000 0.00142 0.00143 -0.10834 D48 -1.61023 -0.00003 0.00000 -0.02951 -0.02952 -1.63974 D49 1.53484 -0.00002 0.00000 -0.02864 -0.02864 1.50619 D50 0.50878 0.00005 0.00000 0.40227 0.40218 0.91096 D51 2.69981 -0.00001 0.00000 0.40452 0.40447 3.10428 D52 -1.56677 0.00004 0.00000 0.40500 0.40514 -1.16162 D53 3.13237 0.00003 0.00000 0.00314 0.00314 3.13551 D54 -0.01935 0.00004 0.00000 0.00259 0.00259 -0.01677 D55 -0.01260 0.00001 0.00000 0.00229 0.00229 -0.01031 D56 3.11886 0.00003 0.00000 0.00174 0.00174 3.12059 D57 -3.13384 -0.00002 0.00000 -0.00212 -0.00212 -3.13596 D58 0.00506 -0.00001 0.00000 -0.00083 -0.00083 0.00423 D59 0.01099 -0.00001 0.00000 -0.00131 -0.00131 0.00968 D60 -3.13330 0.00000 0.00000 -0.00002 -0.00002 -3.13332 D61 0.00589 -0.00001 0.00000 -0.00134 -0.00134 0.00455 D62 3.13945 0.00000 0.00000 -0.00052 -0.00052 3.13893 D63 -3.12569 -0.00002 0.00000 -0.00079 -0.00079 -3.12648 D64 0.00786 -0.00001 0.00000 0.00003 0.00003 0.00789 D65 0.00305 -0.00000 0.00000 -0.00068 -0.00068 0.00237 D66 3.13931 -0.00001 0.00000 -0.00208 -0.00208 3.13723 D67 -3.13061 -0.00001 0.00000 -0.00149 -0.00149 -3.13209 D68 0.00566 -0.00002 0.00000 -0.00288 -0.00288 0.00277 D69 -0.00467 0.00001 0.00000 0.00164 0.00164 -0.00303 D70 3.13639 0.00000 0.00000 0.00016 0.00016 3.13655 D71 -3.14092 0.00001 0.00000 0.00301 0.00301 -3.13791 D72 0.00014 0.00001 0.00000 0.00153 0.00153 0.00167 D73 3.13796 0.00017 0.00000 -0.00184 -0.00185 3.13612 D74 -0.00063 -0.00010 0.00000 -0.01064 -0.01064 -0.01127 D75 -0.00896 0.00016 0.00000 -0.00322 -0.00322 -0.01218 D76 3.13563 -0.00011 0.00000 -0.01202 -0.01202 3.12361 D77 -0.00263 -0.00000 0.00000 -0.00061 -0.00061 -0.00324 D78 -3.14152 -0.00001 0.00000 -0.00190 -0.00190 3.13976 D79 3.13950 0.00000 0.00000 0.00089 0.00089 3.14040 D80 0.00062 -0.00001 0.00000 -0.00040 -0.00040 0.00021 D81 -0.00571 -0.00002 0.00000 -0.00490 -0.00490 -0.01060 D82 3.13586 -0.00001 0.00000 -0.00422 -0.00422 3.13164 D83 3.13848 -0.00002 0.00000 0.00101 0.00101 3.13949 D84 -0.00314 -0.00001 0.00000 0.00169 0.00169 -0.00145 Item Value Threshold Converged? Maximum Force 0.002010 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.409503 0.001800 NO RMS Displacement 0.080438 0.001200 NO Predicted change in Energy=-1.580970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.027525 -0.940351 -0.212191 2 8 0 -6.298491 0.019787 0.549841 3 6 0 -4.953588 0.118806 0.352996 4 6 0 -4.235247 -0.618181 -0.592786 5 6 0 -2.861717 -0.439415 -0.708672 6 6 0 -2.166591 0.466840 0.098818 7 6 0 -0.718085 0.665767 0.024709 8 6 0 0.174667 -0.316391 -0.373100 9 6 0 1.600206 -0.221196 -0.298291 10 6 0 2.291752 0.930090 0.170997 11 6 0 3.663715 0.971888 0.231117 12 6 0 4.416927 -0.137954 -0.181804 13 6 0 3.771309 -1.288636 -0.658416 14 6 0 2.399047 -1.321568 -0.714190 15 1 0 1.905697 -2.212546 -1.084891 16 1 0 4.359984 -2.136298 -0.978433 17 7 0 5.838899 -0.096807 -0.126120 18 8 0 6.482640 -1.096894 -0.492767 19 8 0 6.401945 0.937370 0.280708 20 1 0 4.172762 1.855681 0.588012 21 1 0 1.733504 1.803105 0.481459 22 1 0 -0.211580 -1.210522 -0.851811 23 1 0 -0.353770 1.475068 0.638716 24 6 0 -2.912477 1.207440 1.029619 25 6 0 -4.279108 1.037217 1.163851 26 1 0 -4.842934 1.607733 1.891881 27 1 0 -2.404681 1.925027 1.664649 28 1 0 -2.331614 -1.013128 -1.459006 29 1 0 -4.732341 -1.324094 -1.242803 30 1 0 -8.058902 -0.861496 0.122362 31 1 0 -6.973772 -0.719630 -1.280955 32 1 0 -6.659082 -1.952026 -0.026279 33 8 0 -0.804806 2.287004 -1.490235 34 1 0 0.104693 2.196484 -1.802521 35 1 0 -0.058396 -1.300080 1.667879 36 8 0 -0.104066 -1.831449 2.478731 37 1 0 -1.049244 -1.959564 2.628545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426201 0.000000 3 C 2.396344 1.362834 0.000000 4 C 2.836453 2.443271 1.397736 0.000000 5 C 4.225091 3.688650 2.411364 1.389954 0.000000 6 C 5.070068 4.180415 2.820121 2.436170 1.398763 7 C 6.514965 5.642161 4.283272 3.794766 2.520799 8 C 7.230961 6.547260 5.197654 4.425684 3.057347 9 C 8.658079 7.947755 6.594845 5.856350 4.486065 10 C 9.512850 8.646644 7.292891 6.751461 5.404406 11 C 10.869950 10.012674 8.660284 8.099429 6.742125 12 C 11.472586 10.741525 9.389274 8.675231 7.303911 13 C 10.813660 10.226080 8.895373 8.034846 6.687356 14 C 9.447623 8.890679 7.568011 6.672582 5.334216 15 H 9.065459 8.658196 7.385967 6.363596 5.100369 16 H 11.475748 10.981230 9.674751 8.736784 7.423284 17 N 12.894334 12.156758 10.805268 10.098417 8.726825 18 O 13.513985 12.872114 11.531719 10.729039 9.369946 19 O 13.569062 12.736383 11.385227 10.785758 9.417528 20 H 11.571714 10.631044 9.293128 8.843579 7.512174 21 H 9.206700 8.227870 6.897141 6.530131 5.249891 22 H 6.851220 6.366221 5.070041 4.075274 2.763751 23 H 7.148238 6.120903 4.804103 4.578663 3.430816 24 C 4.805073 3.620193 2.410203 2.777555 2.395072 25 C 3.654869 2.343092 1.398531 2.414134 2.774128 26 H 3.961349 2.537969 2.144135 3.390803 3.857320 27 H 5.753573 4.475990 3.388184 3.861980 3.381142 28 H 4.859159 4.564920 3.382214 2.128412 1.083123 29 H 2.545052 2.733571 2.162749 1.080711 2.137098 30 H 1.087144 2.014558 3.264531 3.897561 5.280105 31 H 1.092641 2.086757 2.730186 2.825489 4.161133 32 H 1.092611 2.085662 2.709410 2.824013 4.144109 33 O 7.125409 6.283531 5.031002 4.584042 3.503582 34 H 7.952196 7.160474 5.877857 5.312333 4.116316 35 H 7.227228 6.475402 5.263559 4.798091 3.774566 36 O 7.481269 6.746746 5.642703 5.288940 4.438686 37 H 6.696896 5.982761 4.974097 4.725135 4.090590 6 7 8 9 10 6 C 0.000000 7 C 1.463978 0.000000 8 C 2.513493 1.385602 0.000000 9 C 3.849655 2.503099 1.430671 0.000000 10 C 4.482927 3.024961 2.516308 1.422648 0.000000 11 C 5.853636 4.397328 3.768050 2.441679 1.373916 12 C 6.617192 5.201631 4.250318 2.820357 2.404486 13 C 6.238089 4.943785 3.736642 2.445978 2.792805 14 C 4.970356 3.769879 2.464668 1.421949 2.421784 15 H 5.016353 4.049707 2.664303 2.162762 3.406238 16 H 7.108655 5.885971 4.603843 3.427329 3.873178 17 N 8.028460 6.602902 5.673865 4.244012 3.704733 18 O 8.809338 7.431366 6.357203 4.964155 4.702424 19 O 8.583373 7.129806 6.385794 4.973350 4.111663 20 H 6.508117 5.064938 4.650419 3.423010 2.137479 21 H 4.140382 2.740885 2.766317 2.173378 1.081750 22 H 2.745780 2.131970 1.085274 2.137222 3.448917 23 H 2.143440 1.079212 2.124228 2.751966 2.741268 24 C 1.404004 2.473582 3.717545 4.916162 5.281871 25 C 2.433589 3.757194 4.902101 6.187713 6.646311 26 H 3.417532 4.624717 5.831699 7.046693 7.370508 27 H 2.152864 2.668285 3.978620 4.949599 5.027662 28 H 2.155076 2.761082 2.818879 4.175359 5.273379 29 H 3.404476 4.656219 5.084346 6.496894 7.511196 30 H 6.040228 7.498644 8.266455 9.689443 10.504675 31 H 5.140084 6.538937 7.217131 8.644487 9.522588 32 H 5.103826 6.492371 7.035319 8.443080 9.405474 33 O 2.773544 2.220582 2.997503 3.673673 3.766906 34 H 3.430086 2.521672 2.891831 3.216278 3.206518 35 H 3.166772 2.645705 2.277621 2.789405 3.568966 36 O 3.898734 3.554621 3.241301 3.634462 4.323388 37 H 3.679052 3.712411 3.634261 4.313685 5.054889 11 12 13 14 15 11 C 0.000000 12 C 1.403418 0.000000 13 C 2.431628 1.402872 0.000000 14 C 2.784410 2.399212 1.373790 0.000000 15 H 3.868220 3.380203 2.125088 1.083815 0.000000 16 H 3.407143 2.152032 1.080500 2.139833 2.457778 17 N 2.449725 1.423658 2.445143 3.698439 4.567896 18 O 3.570743 2.298573 2.723146 4.095759 4.748021 19 O 2.738896 2.304460 3.571736 4.702746 5.657126 20 H 1.080552 2.151003 3.406094 3.864804 4.948602 21 H 2.116438 3.377630 3.874381 3.411174 4.313763 22 H 4.577506 4.798164 3.988346 2.616609 2.353983 23 H 4.069338 5.102415 5.131948 4.150847 4.655589 24 C 6.628680 7.549688 7.331634 6.135881 6.275528 25 C 7.997669 8.877660 8.575516 7.327255 7.339592 26 H 8.690542 9.648451 9.439181 8.235211 8.306607 27 H 6.307846 7.362039 7.339422 6.266982 6.577145 28 H 6.537643 6.923870 6.161373 4.798858 4.419657 29 H 8.828235 9.286643 8.523780 7.150953 6.699091 30 H 11.865618 12.500493 11.863640 10.501437 10.127982 31 H 10.876752 11.458381 10.778130 9.409212 9.006231 32 H 10.731993 11.224661 10.470566 9.106064 8.633885 33 O 4.965910 5.904142 5.866681 4.887608 5.268498 34 H 4.278079 5.164464 5.186435 4.338804 4.816446 35 H 4.591323 4.979998 4.480896 3.422535 3.502571 36 O 5.206405 5.512327 5.015463 4.089046 4.108988 37 H 6.045913 6.410565 5.872988 4.844753 4.752398 16 17 18 19 20 16 H 0.000000 17 N 2.659540 0.000000 18 O 2.412862 1.244591 0.000000 19 O 3.899035 1.245814 2.177844 0.000000 20 H 4.292401 2.664246 3.901451 2.430429 0.000000 21 H 4.954653 4.564328 5.649195 4.752277 2.442151 22 H 4.666079 6.194779 6.704804 7.045193 5.540500 23 H 6.154398 6.434666 7.391329 6.786528 4.542789 24 C 8.252366 8.923194 9.792642 9.348382 7.128524 25 C 9.449577 10.262754 11.095677 10.717966 8.510910 26 H 10.341672 11.003606 11.885713 11.379480 9.112866 27 H 8.321114 8.674750 9.631767 8.969248 6.665337 28 H 6.802201 8.329077 8.867452 9.116254 7.397788 29 H 9.132357 10.700670 11.242329 11.463316 9.631392 30 H 12.532582 13.921041 14.556450 14.573163 12.538481 31 H 11.425957 12.879678 13.484754 13.568133 11.591828 32 H 11.061662 12.635322 13.177774 13.380331 11.498036 33 O 6.819281 7.189032 8.096454 7.542877 5.411223 34 H 6.128591 6.399268 7.296575 6.751340 4.730749 35 H 5.217693 6.280478 6.891650 6.976133 5.387731 36 O 5.654437 6.716627 7.263200 7.404448 5.954915 37 H 6.503943 7.648828 8.198541 8.332153 6.781536 21 22 23 24 25 21 H 0.000000 22 H 3.826605 0.000000 23 H 2.118738 3.074782 0.000000 24 C 4.715976 4.084258 2.602194 0.000000 25 C 6.099488 5.065571 3.984440 1.383718 0.000000 26 H 6.728818 6.076170 4.662683 2.151835 1.083243 27 H 4.305738 4.579730 2.336929 1.084458 2.133654 28 H 5.312415 2.214090 3.808337 3.385496 3.856946 29 H 7.386447 4.539059 5.526962 3.858040 3.401939 30 H 10.154815 7.915258 8.068161 5.620436 4.356220 31 H 9.235093 6.793554 7.233689 5.054351 4.040396 32 H 9.208382 6.542295 7.207229 5.013402 4.002032 33 O 3.250346 3.604468 2.322737 3.457948 4.547188 34 H 2.832726 3.551277 2.586556 4.254708 5.418577 35 H 3.774687 2.525930 2.974537 3.852377 4.850919 36 O 4.536050 3.389634 3.792237 4.384284 5.233463 37 H 5.148917 3.657270 4.029864 4.007258 4.643065 26 27 28 29 30 26 H 0.000000 27 H 2.469289 0.000000 28 H 4.940049 4.288976 0.000000 29 H 4.293493 4.942475 2.430418 0.000000 30 H 4.423882 6.489497 5.943530 3.625422 0.000000 31 H 4.474815 6.045442 4.654833 2.321819 1.779588 32 H 4.432788 5.999225 4.654161 2.363591 1.780687 33 O 5.310988 3.555829 3.636343 5.341047 8.070653 34 H 6.202761 4.288580 4.044157 6.008715 8.927525 35 H 5.603334 3.988280 3.876502 5.506215 8.160213 36 O 5.884661 4.479584 4.597542 5.960549 8.353005 37 H 5.259312 4.225678 4.387287 5.381111 7.524760 31 32 33 34 35 31 H 0.000000 32 H 1.786629 0.000000 33 O 6.865842 7.374625 0.000000 34 H 7.673357 8.131041 0.965869 0.000000 35 H 7.540223 6.845747 4.837146 4.929122 0.000000 36 O 7.909755 7.018393 5.762411 5.881917 0.970525 37 H 7.205668 6.206322 5.920932 6.183742 1.529568 36 37 36 O 0.000000 37 H 0.965515 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.978226 -0.862356 -0.708574 2 8 0 -6.285283 -0.094887 0.273704 3 6 0 -4.935356 0.047556 0.152361 4 6 0 -4.177603 -0.459211 -0.907198 5 6 0 -2.802640 -0.257007 -0.930893 6 6 0 -2.144651 0.447758 0.082466 7 6 0 -0.696404 0.660430 0.106657 8 6 0 0.218942 -0.207104 -0.467293 9 6 0 1.640049 -0.128755 -0.321920 10 6 0 2.303880 0.890192 0.416324 11 6 0 3.672466 0.919673 0.533578 12 6 0 4.450102 -0.069190 -0.088526 13 6 0 3.832418 -1.085846 -0.832117 14 6 0 2.463298 -1.107653 -0.943176 15 1 0 1.991631 -1.894474 -1.520321 16 1 0 4.439900 -1.840055 -1.311300 17 7 0 5.868825 -0.039279 0.026061 18 8 0 6.534408 -0.931616 -0.530481 19 8 0 6.407523 0.879209 0.672772 20 1 0 4.160368 1.702589 1.096239 21 1 0 1.726896 1.671291 0.892932 22 1 0 -0.141909 -0.972783 -1.146516 23 1 0 -0.361364 1.313248 0.898034 24 6 0 -2.929445 0.961341 1.127242 25 6 0 -4.298232 0.763390 1.170959 26 1 0 -4.892420 1.156594 1.986892 27 1 0 -2.450875 1.520288 1.923859 28 1 0 -2.241348 -0.648412 -1.770482 29 1 0 -4.645069 -1.003423 -1.715434 30 1 0 -8.021308 -0.861572 -0.402208 31 1 0 -6.889473 -0.409104 -1.698801 32 1 0 -6.606850 -1.889458 -0.739260 33 8 0 -0.745864 2.578169 -1.011740 34 1 0 0.174756 2.560867 -1.303395 35 1 0 -0.075522 -1.620934 1.293938 36 8 0 -0.144277 -2.319590 1.964066 37 1 0 -1.092827 -2.479309 2.047503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9061587 0.0964115 0.0939554 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1528.1814233311 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.97D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999827 -0.018607 -0.000338 0.000047 Ang= -2.13 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= 26982003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2664 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1903 1442. Error on total polarization charges = 0.02515 SCF Done: E(RB3LYP) = -1012.42251104 A.U. after 15 cycles NFock= 15 Conv=0.28D-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 -0.000651131 -0.000370461 -0.000715850 2 8 0.001016938 0.000583974 0.000907533 3 6 0.000026611 0.000247067 -0.000136400 4 6 -0.000237940 -0.000073727 0.000164568 5 6 0.000289000 -0.000267372 0.000321705 6 6 -0.000298482 -0.000165306 -0.000263305 7 6 0.002741959 -0.001217964 -0.001313839 8 6 -0.001209547 0.002441342 0.000428294 9 6 -0.001107411 0.000298323 -0.000328356 10 6 -0.000340329 -0.000115913 0.000070374 11 6 0.000396165 -0.000110717 0.000015677 12 6 -0.000040555 0.000136681 0.000273845 13 6 -0.000430022 -0.000173325 -0.000022842 14 6 -0.000092264 0.000104162 -0.000063607 15 1 0.000010928 0.000010305 0.000013083 16 1 -0.000102082 0.000053811 0.000033112 17 7 0.000229865 0.000837893 -0.000696545 18 8 0.000748745 0.000218764 0.000428670 19 8 -0.000820429 -0.001124026 -0.000005870 20 1 0.000069876 0.000037075 0.000004899 21 1 -0.000006849 -0.000071703 -0.000026700 22 1 -0.000131195 0.000101323 0.000221334 23 1 0.000283197 -0.000492430 0.000696123 24 6 -0.000355260 0.000058976 -0.000014651 25 6 -0.000005605 -0.000032659 -0.000112039 26 1 0.000009293 0.000019754 -0.000011662 27 1 -0.000056373 -0.000055148 -0.000136890 28 1 0.000111338 0.000017011 0.000108502 29 1 -0.000067994 -0.000084268 0.000019551 30 1 -0.000135554 -0.000128496 -0.000070866 31 1 -0.000069532 -0.000080498 -0.000083759 32 1 -0.000001687 -0.000108516 -0.000054400 33 8 0.000644278 -0.000223284 -0.000193219 34 1 -0.000312540 0.000097859 0.000150592 35 1 0.000200259 0.000889389 -0.001946190 36 8 -0.001325103 -0.001273916 0.002232546 37 1 0.001019432 0.000016020 0.000106584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741959 RMS 0.000630351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003744634 RMS 0.000477819 Search for a saddle point. Step number 71 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 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 --- -0.06255 -0.00035 0.00012 0.00302 0.00330 Eigenvalues --- 0.00402 0.00484 0.00535 0.01037 0.01064 Eigenvalues --- 0.01201 0.01424 0.01529 0.01631 0.01686 Eigenvalues --- 0.01717 0.01735 0.01868 0.02039 0.02102 Eigenvalues --- 0.02111 0.02208 0.02258 0.02350 0.02487 Eigenvalues --- 0.02604 0.02673 0.02682 0.02712 0.02726 Eigenvalues --- 0.02878 0.03814 0.04669 0.05486 0.06264 Eigenvalues --- 0.07094 0.07731 0.08412 0.08494 0.09320 Eigenvalues --- 0.10402 0.10660 0.10881 0.11131 0.11228 Eigenvalues --- 0.11531 0.11770 0.11825 0.12033 0.12616 Eigenvalues --- 0.13145 0.13949 0.14785 0.15506 0.15629 Eigenvalues --- 0.16341 0.16754 0.17081 0.17352 0.17996 Eigenvalues --- 0.18852 0.19179 0.19326 0.19836 0.21554 Eigenvalues --- 0.23170 0.24025 0.26810 0.27285 0.27863 Eigenvalues --- 0.28793 0.29428 0.29475 0.32159 0.32982 Eigenvalues --- 0.33138 0.33483 0.33641 0.33862 0.33882 Eigenvalues --- 0.34663 0.34753 0.34904 0.35021 0.35174 Eigenvalues --- 0.35701 0.35901 0.36063 0.36688 0.38083 Eigenvalues --- 0.38986 0.39402 0.40483 0.41336 0.42075 Eigenvalues --- 0.42945 0.43147 0.43500 0.43573 0.44878 Eigenvalues --- 0.45785 0.47055 0.48140 0.48759 0.54153 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 0.84647 -0.19686 -0.18499 0.15536 -0.13821 R14 D36 D26 D27 D35 1 -0.11958 0.11906 -0.11652 0.10720 0.09885 RFO step: Lambda0=5.533693325D-06 Lambda=-4.07554187D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04698526 RMS(Int)= 0.02701656 Iteration 2 RMS(Cart)= 0.02652025 RMS(Int)= 0.00297740 Iteration 3 RMS(Cart)= 0.00336031 RMS(Int)= 0.00004555 Iteration 4 RMS(Cart)= 0.00002751 RMS(Int)= 0.00003646 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69513 0.00140 0.00000 0.00847 0.00847 2.70360 R2 2.05440 0.00010 0.00000 0.00034 0.00034 2.05474 R3 2.06479 0.00005 0.00000 0.00014 0.00014 2.06494 R4 2.06474 0.00010 0.00000 0.00035 0.00035 2.06508 R5 2.57538 -0.00015 0.00000 -0.00089 -0.00089 2.57449 R6 2.64134 -0.00016 0.00000 -0.00129 -0.00129 2.64004 R7 2.64284 -0.00011 0.00000 0.00030 0.00030 2.64314 R8 2.62663 0.00019 0.00000 0.00163 0.00163 2.62826 R9 2.04225 0.00008 0.00000 0.00021 0.00021 2.04246 R10 2.64328 -0.00012 0.00000 -0.00138 -0.00138 2.64190 R11 2.04681 -0.00003 0.00000 -0.00083 -0.00083 2.04597 R12 2.76652 0.00049 0.00000 0.00199 0.00199 2.76850 R13 2.65318 0.00007 0.00000 0.00068 0.00068 2.65386 R14 2.61841 -0.00374 0.00000 -0.02284 -0.02284 2.59556 R15 2.03942 0.00012 0.00000 0.00162 0.00162 2.04104 R16 4.19629 -0.00007 0.00000 0.03176 0.03176 4.22805 R17 2.70358 -0.00149 0.00000 -0.00345 -0.00345 2.70012 R18 2.05087 -0.00013 0.00000 -0.00025 -0.00025 2.05062 R19 4.30408 0.00052 0.00000 0.04971 0.04971 4.35379 R20 2.68842 -0.00031 0.00000 -0.00199 -0.00199 2.68642 R21 2.68709 -0.00013 0.00000 -0.00111 -0.00111 2.68598 R22 2.59632 0.00010 0.00000 0.00116 0.00116 2.59749 R23 2.04421 -0.00006 0.00000 -0.00028 -0.00028 2.04393 R24 2.65207 -0.00019 0.00000 -0.00160 -0.00160 2.65047 R25 2.04195 0.00007 0.00000 0.00008 0.00008 2.04203 R26 2.65104 0.00030 0.00000 -0.00020 -0.00020 2.65085 R27 2.69032 0.00014 0.00000 0.00296 0.00296 2.69328 R28 2.59609 -0.00005 0.00000 0.00026 0.00026 2.59635 R29 2.04185 -0.00011 0.00000 -0.00017 -0.00017 2.04168 R30 2.04811 -0.00002 0.00000 -0.00023 -0.00023 2.04788 R31 2.35194 0.00008 0.00000 -0.00068 -0.00068 2.35125 R32 2.35425 -0.00130 0.00000 -0.00584 -0.00584 2.34840 R33 2.61485 -0.00007 0.00000 -0.00105 -0.00105 2.61380 R34 2.04933 -0.00014 0.00000 -0.00032 -0.00032 2.04901 R35 2.04703 -0.00000 0.00000 -0.00000 -0.00000 2.04703 R36 1.82523 -0.00035 0.00000 0.00004 0.00004 1.82526 R37 1.83403 0.00266 0.00000 0.00999 0.00999 1.84402 R38 1.82456 -0.00099 0.00000 -0.00416 -0.00416 1.82040 A1 1.84595 0.00023 0.00000 0.00167 0.00167 1.84762 A2 1.94066 0.00014 0.00000 -0.00103 -0.00103 1.93963 A3 1.93912 0.00002 0.00000 0.00126 0.00126 1.94038 A4 1.91031 -0.00013 0.00000 0.00113 0.00113 1.91144 A5 1.91210 -0.00013 0.00000 -0.00219 -0.00219 1.90991 A6 1.91441 -0.00013 0.00000 -0.00078 -0.00078 1.91363 A7 2.06711 0.00013 0.00000 0.00043 0.00043 2.06754 A8 2.17316 -0.00006 0.00000 0.00028 0.00027 2.17343 A9 2.02628 0.00001 0.00000 -0.00045 -0.00046 2.02583 A10 2.08371 0.00006 0.00000 0.00023 0.00022 2.08392 A11 2.09031 -0.00009 0.00000 -0.00041 -0.00040 2.08991 A12 2.11181 -0.00001 0.00000 0.00003 0.00002 2.11183 A13 2.08105 0.00010 0.00000 0.00040 0.00039 2.08144 A14 2.12502 0.00009 0.00000 0.00053 0.00053 2.12555 A15 2.06380 0.00009 0.00000 -0.00097 -0.00098 2.06282 A16 2.09425 -0.00018 0.00000 0.00046 0.00046 2.09471 A17 2.15378 -0.00061 0.00000 -0.00152 -0.00155 2.15224 A18 2.04932 -0.00011 0.00000 -0.00073 -0.00075 2.04857 A19 2.08005 0.00072 0.00000 0.00215 0.00212 2.08216 A20 2.16002 -0.00103 0.00000 -0.00245 -0.00263 2.15739 A21 1.99008 0.00064 0.00000 0.00300 0.00313 1.99321 A22 1.66604 0.00091 0.00000 -0.02786 -0.02800 1.63804 A23 2.06848 0.00031 0.00000 0.00321 0.00319 2.07168 A24 1.92496 -0.00055 0.00000 -0.00469 -0.00489 1.92007 A25 1.42410 0.00018 0.00000 0.02778 0.02784 1.45194 A26 2.18930 -0.00010 0.00000 0.00479 0.00479 2.19409 A27 2.07296 -0.00010 0.00000 -0.00212 -0.00212 2.07084 A28 1.55373 0.00013 0.00000 -0.00591 -0.00594 1.54779 A29 2.01807 0.00020 0.00000 -0.00316 -0.00318 2.01489 A30 1.65474 0.00005 0.00000 0.01246 0.01246 1.66720 A31 1.57382 -0.00008 0.00000 -0.00062 -0.00061 1.57321 A32 2.15970 -0.00012 0.00000 0.00152 0.00152 2.16122 A33 2.08632 -0.00002 0.00000 -0.00183 -0.00184 2.08449 A34 2.03715 0.00014 0.00000 0.00033 0.00032 2.03748 A35 2.12288 -0.00006 0.00000 -0.00028 -0.00028 2.12260 A36 2.09084 -0.00002 0.00000 0.00100 0.00100 2.09184 A37 2.06942 0.00008 0.00000 -0.00071 -0.00071 2.06871 A38 2.09324 0.00006 0.00000 -0.00016 -0.00016 2.09309 A39 2.10571 0.00001 0.00000 0.00083 0.00083 2.10654 A40 2.08421 -0.00007 0.00000 -0.00067 -0.00067 2.08354 A41 2.09626 -0.00007 0.00000 0.00068 0.00067 2.09694 A42 2.09636 -0.00103 0.00000 -0.00728 -0.00728 2.08908 A43 2.09054 0.00110 0.00000 0.00661 0.00661 2.09716 A44 2.08651 -0.00007 0.00000 -0.00110 -0.00110 2.08541 A45 2.08676 0.00008 0.00000 0.00104 0.00104 2.08780 A46 2.10992 -0.00002 0.00000 0.00006 0.00006 2.10998 A47 2.13027 -0.00001 0.00000 0.00055 0.00055 2.13083 A48 2.07199 0.00001 0.00000 -0.00022 -0.00022 2.07177 A49 2.08092 0.00000 0.00000 -0.00033 -0.00033 2.08058 A50 2.07359 0.00151 0.00000 0.00766 0.00764 2.08123 A51 2.08080 -0.00104 0.00000 -0.00793 -0.00795 2.07284 A52 2.12878 -0.00046 0.00000 0.00033 0.00031 2.12909 A53 2.12247 0.00003 0.00000 0.00070 0.00070 2.12317 A54 2.08116 -0.00004 0.00000 -0.00016 -0.00017 2.08099 A55 2.07952 0.00001 0.00000 -0.00050 -0.00050 2.07902 A56 2.09539 0.00002 0.00000 -0.00020 -0.00020 2.09519 A57 2.07660 0.00000 0.00000 0.00022 0.00022 2.07681 A58 2.11119 -0.00003 0.00000 -0.00001 -0.00001 2.11118 A59 1.68644 0.00004 0.00000 0.03926 0.03926 1.72569 A60 1.82177 0.00053 0.00000 0.00590 0.00590 1.82767 A61 3.18558 0.00026 0.00000 0.00980 0.00980 3.19537 A62 3.00451 0.00043 0.00000 0.00464 0.00464 3.00914 D1 3.11756 -0.00005 0.00000 0.02800 0.02800 -3.13763 D2 -1.09349 0.00000 0.00000 0.02979 0.02979 -1.06369 D3 1.04411 -0.00005 0.00000 0.02895 0.02895 1.07306 D4 0.05182 -0.00033 0.00000 -0.08513 -0.08513 -0.03331 D5 -3.09786 -0.00028 0.00000 -0.07577 -0.07577 3.10955 D6 -3.14018 0.00001 0.00000 0.00773 0.00773 -3.13245 D7 0.00763 -0.00002 0.00000 0.00466 0.00466 0.01229 D8 0.00975 -0.00005 0.00000 -0.00192 -0.00192 0.00783 D9 -3.12563 -0.00008 0.00000 -0.00498 -0.00498 -3.13061 D10 -3.13756 -0.00003 0.00000 -0.00872 -0.00872 3.13691 D11 0.00340 -0.00003 0.00000 -0.00840 -0.00840 -0.00500 D12 -0.00362 0.00002 0.00000 0.00013 0.00013 -0.00348 D13 3.13734 0.00002 0.00000 0.00046 0.00046 3.13780 D14 -0.00192 0.00001 0.00000 -0.00091 -0.00090 -0.00282 D15 -3.12701 -0.00004 0.00000 -0.00179 -0.00179 -3.12879 D16 3.13357 0.00004 0.00000 0.00210 0.00210 3.13567 D17 0.00848 -0.00001 0.00000 0.00122 0.00122 0.00970 D18 3.12104 -0.00007 0.00000 -0.00850 -0.00849 3.11255 D19 -0.01170 0.00004 0.00000 0.00534 0.00533 -0.00637 D20 -0.03734 -0.00001 0.00000 -0.00762 -0.00760 -0.04494 D21 3.11311 0.00010 0.00000 0.00622 0.00622 3.11932 D22 -0.49504 0.00051 0.00000 0.05975 0.05969 -0.43535 D23 3.03207 0.00066 0.00000 0.04817 0.04814 3.08021 D24 1.57973 0.00004 0.00000 0.02978 0.02988 1.60961 D25 2.63755 0.00038 0.00000 0.04567 0.04560 2.68315 D26 -0.11852 0.00053 0.00000 0.03408 0.03405 -0.08447 D27 -1.57087 -0.00009 0.00000 0.01570 0.01579 -1.55507 D28 0.01800 -0.00007 0.00000 -0.00716 -0.00716 0.01084 D29 -3.13211 -0.00002 0.00000 -0.00233 -0.00233 -3.13444 D30 -3.11513 0.00005 0.00000 0.00609 0.00610 -3.10903 D31 0.01795 0.00010 0.00000 0.01092 0.01093 0.02888 D32 -2.99470 -0.00011 0.00000 -0.01768 -0.01768 -3.01237 D33 0.23188 0.00002 0.00000 -0.01027 -0.01027 0.22161 D34 -1.33300 0.00004 0.00000 -0.00636 -0.00637 -1.33936 D35 -0.25470 -0.00022 0.00000 -0.00573 -0.00573 -0.26043 D36 2.97187 -0.00009 0.00000 0.00168 0.00168 2.97355 D37 1.40700 -0.00007 0.00000 0.00559 0.00558 1.41258 D38 1.33964 -0.00019 0.00000 0.02627 0.02627 1.36591 D39 -1.71698 -0.00006 0.00000 0.03368 0.03368 -1.68330 D40 3.00133 -0.00004 0.00000 0.03759 0.03758 3.03892 D41 -2.77848 0.00045 0.00000 -0.39972 -0.39996 3.10474 D42 -0.52548 -0.00047 0.00000 -0.41994 -0.41984 -0.94531 D43 1.52317 -0.00010 0.00000 -0.40719 -0.40705 1.11612 D44 -0.03008 0.00019 0.00000 0.00526 0.00527 -0.02481 D45 3.11586 0.00018 0.00000 0.00260 0.00261 3.11847 D46 3.02891 0.00005 0.00000 -0.00191 -0.00190 3.02700 D47 -0.10834 0.00004 0.00000 -0.00457 -0.00456 -0.11290 D48 -1.63974 0.00001 0.00000 0.00309 0.00307 -1.63667 D49 1.50619 -0.00001 0.00000 0.00044 0.00042 1.50661 D50 0.91096 -0.00003 0.00000 0.16120 0.16121 1.07217 D51 3.10428 -0.00013 0.00000 0.16618 0.16616 -3.01274 D52 -1.16162 0.00007 0.00000 0.16319 0.16321 -0.99842 D53 3.13551 -0.00001 0.00000 -0.00116 -0.00116 3.13435 D54 -0.01677 -0.00001 0.00000 0.00005 0.00004 -0.01673 D55 -0.01031 0.00000 0.00000 0.00142 0.00142 -0.00889 D56 3.12059 0.00000 0.00000 0.00263 0.00263 3.12322 D57 -3.13596 0.00001 0.00000 0.00084 0.00084 -3.13512 D58 0.00423 0.00000 0.00000 0.00079 0.00078 0.00501 D59 0.00968 -0.00001 0.00000 -0.00164 -0.00164 0.00804 D60 -3.13332 -0.00001 0.00000 -0.00169 -0.00169 -3.13501 D61 0.00455 0.00001 0.00000 -0.00070 -0.00070 0.00385 D62 3.13893 -0.00001 0.00000 -0.00098 -0.00099 3.13794 D63 -3.12648 0.00001 0.00000 -0.00190 -0.00190 -3.12838 D64 0.00789 -0.00001 0.00000 -0.00219 -0.00219 0.00571 D65 0.00237 -0.00002 0.00000 0.00011 0.00011 0.00248 D66 3.13723 0.00001 0.00000 0.00124 0.00123 3.13847 D67 -3.13209 0.00000 0.00000 0.00038 0.00039 -3.13171 D68 0.00277 0.00002 0.00000 0.00151 0.00151 0.00428 D69 -0.00303 0.00001 0.00000 -0.00031 -0.00031 -0.00334 D70 3.13655 0.00002 0.00000 0.00125 0.00126 3.13781 D71 -3.13791 -0.00001 0.00000 -0.00138 -0.00139 -3.13930 D72 0.00167 0.00000 0.00000 0.00018 0.00018 0.00185 D73 3.13612 -0.00032 0.00000 -0.00079 -0.00079 3.13533 D74 -0.01127 0.00040 0.00000 0.01209 0.01209 0.00082 D75 -0.01218 -0.00030 0.00000 0.00031 0.00031 -0.01187 D76 3.12361 0.00042 0.00000 0.01319 0.01319 3.13680 D77 -0.00324 0.00000 0.00000 0.00112 0.00112 -0.00212 D78 3.13976 0.00001 0.00000 0.00117 0.00117 3.14093 D79 3.14040 -0.00001 0.00000 -0.00047 -0.00047 3.13992 D80 0.00021 0.00000 0.00000 -0.00042 -0.00042 -0.00021 D81 -0.01060 0.00003 0.00000 0.00454 0.00454 -0.00606 D82 3.13164 0.00004 0.00000 0.00421 0.00421 3.13585 D83 3.13949 -0.00002 0.00000 -0.00029 -0.00028 3.13921 D84 -0.00145 -0.00001 0.00000 -0.00062 -0.00061 -0.00206 Item Value Threshold Converged? Maximum Force 0.003745 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.514243 0.001800 NO RMS Displacement 0.064592 0.001200 NO Predicted change in Energy=-3.275690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.024130 -0.936143 -0.243006 2 8 0 -6.290870 0.002743 0.549253 3 6 0 -4.946870 0.108174 0.352838 4 6 0 -4.215133 -0.668004 -0.549303 5 6 0 -2.841159 -0.483867 -0.661808 6 6 0 -2.160273 0.466239 0.105127 7 6 0 -0.710139 0.664004 0.039453 8 6 0 0.173008 -0.310910 -0.355682 9 6 0 1.597677 -0.219619 -0.295867 10 6 0 2.298534 0.928511 0.164055 11 6 0 3.671834 0.963871 0.210275 12 6 0 4.414887 -0.150031 -0.207211 13 6 0 3.759692 -1.298951 -0.674605 14 6 0 2.386627 -1.324763 -0.715961 15 1 0 1.885103 -2.214416 -1.078420 16 1 0 4.340500 -2.150865 -0.997394 17 7 0 5.838694 -0.106642 -0.160819 18 8 0 6.489427 -1.101971 -0.526845 19 8 0 6.392360 0.926112 0.252981 20 1 0 4.189488 1.845807 0.559435 21 1 0 1.748323 1.804573 0.479724 22 1 0 -0.217331 -1.204713 -0.831370 23 1 0 -0.346019 1.477029 0.650157 24 6 0 -2.919948 1.241448 0.996296 25 6 0 -4.286202 1.068821 1.125503 26 1 0 -4.860568 1.669426 1.820334 27 1 0 -2.423421 1.992032 1.601081 28 1 0 -2.300713 -1.090512 -1.377419 29 1 0 -4.700846 -1.410636 -1.166355 30 1 0 -8.060168 -0.848225 0.075061 31 1 0 -6.947435 -0.698660 -1.306844 32 1 0 -6.675674 -1.957083 -0.068474 33 8 0 -0.846186 2.254765 -1.527993 34 1 0 0.092566 2.468610 -1.605154 35 1 0 -0.073016 -1.297108 1.711918 36 8 0 -0.113786 -1.823368 2.532648 37 1 0 -1.039102 -2.078597 2.614011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430683 0.000000 3 C 2.400132 1.362361 0.000000 4 C 2.838341 2.442419 1.397051 0.000000 5 C 4.228143 3.688355 2.411232 1.390816 0.000000 6 C 5.073951 4.180180 2.820407 2.436644 1.398033 7 C 6.519718 5.642846 4.284512 3.795505 2.520043 8 C 7.225124 6.534448 5.185633 4.406903 3.034606 9 C 8.651691 7.936803 6.584783 5.835584 4.461727 10 C 9.516023 8.647733 7.294140 6.744301 5.393821 11 C 10.872863 10.014696 8.662252 8.089760 6.728711 12 C 11.466052 10.733536 9.382048 8.652316 7.277933 13 C 10.798551 10.208135 8.879181 8.000726 6.650997 14 C 9.430644 8.869159 7.548233 6.636440 5.295261 15 H 9.039155 8.626218 7.356546 6.315396 5.050338 16 H 11.454234 10.957015 9.653064 8.694741 7.380226 17 N 12.889805 12.150823 10.799926 10.076978 8.702479 18 O 13.517554 12.873009 11.533741 10.713376 9.352010 19 O 13.554195 12.720248 11.369131 10.756569 9.385241 20 H 11.581381 10.641188 9.302424 8.842296 7.506584 21 H 9.218990 8.238934 6.907929 6.537227 5.253893 22 H 6.837456 6.344442 5.049214 4.043518 2.726324 23 H 7.156696 6.125761 4.809365 4.583657 3.433961 24 C 4.808542 3.619026 2.409722 2.777119 2.394207 25 C 3.659091 2.342494 1.398691 2.413833 2.773710 26 H 3.965774 2.537566 2.144411 3.390479 3.856904 27 H 5.756855 4.474457 3.387451 3.861370 3.380125 28 H 4.860184 4.563839 3.381241 2.128213 1.082682 29 H 2.544673 2.732970 2.162235 1.080821 2.138202 30 H 1.087324 2.019759 3.268713 3.899565 5.283351 31 H 1.092717 2.090010 2.721725 2.835539 4.162176 32 H 1.092795 2.090594 2.726087 2.819075 4.150412 33 O 7.071073 6.247489 4.996097 4.566203 3.497184 34 H 8.005945 7.174275 5.899264 5.432259 4.267759 35 H 7.229800 6.457794 5.251321 4.760885 3.736115 36 O 7.499618 6.739800 5.642794 5.258739 4.408784 37 H 6.729658 6.014671 5.016524 4.699308 4.064672 6 7 8 9 10 6 C 0.000000 7 C 1.465029 0.000000 8 C 2.502101 1.373514 0.000000 9 C 3.841014 2.493842 1.428843 0.000000 10 C 4.483094 3.022847 2.514786 1.421594 0.000000 11 C 5.854243 4.395542 3.766584 2.441097 1.374532 12 C 6.611359 5.195132 4.247524 2.819463 2.404171 13 C 6.226545 4.933808 3.733930 2.445957 2.792833 14 C 4.955419 3.757101 2.461261 1.421360 2.420627 15 H 4.995174 4.033637 2.660254 2.161994 3.404800 16 H 7.094000 5.874309 4.600567 3.427088 3.873131 17 N 8.023864 6.597062 5.672715 4.244670 3.702677 18 O 8.813397 7.434589 6.368062 4.976053 4.707842 19 O 8.566264 7.110541 6.370324 4.960133 4.094792 20 H 6.513760 5.066891 4.649836 3.422719 2.138566 21 H 4.148322 2.745682 2.766729 2.172922 1.081603 22 H 2.728394 2.119740 1.085140 2.133408 3.445445 23 H 2.147154 1.080071 2.116088 2.748005 2.744236 24 C 1.404364 2.476337 3.715379 4.920706 5.293686 25 C 2.433895 3.759202 4.897155 6.188732 6.656036 26 H 3.417775 4.626929 5.830409 7.053774 7.385456 27 H 2.152944 2.671643 3.984208 4.965788 5.049058 28 H 2.154331 2.759670 2.787655 4.138316 5.254110 29 H 3.404973 4.656592 5.061724 6.468978 7.498862 30 H 6.044625 7.504068 8.261928 9.685387 10.510349 31 H 5.125190 6.524816 7.194149 8.618034 9.502588 32 H 5.127521 6.516851 7.049597 8.456881 9.429588 33 O 2.755490 2.237390 2.999292 3.689604 3.809362 34 H 3.465521 2.570150 3.048505 3.347561 3.219984 35 H 3.169829 2.655001 2.303929 2.825492 3.601876 36 O 3.914495 3.571929 3.272955 3.674455 4.359169 37 H 3.745359 3.776034 3.662378 4.344629 5.117109 11 12 13 14 15 11 C 0.000000 12 C 1.402569 0.000000 13 C 2.431275 1.402767 0.000000 14 C 2.783436 2.398471 1.373930 0.000000 15 H 3.867125 3.379423 2.124907 1.083691 0.000000 16 H 3.406928 2.152501 1.080411 2.139923 2.457556 17 N 2.445199 1.425223 2.451087 3.702536 4.573357 18 O 3.570697 2.304793 2.740819 4.113194 4.768812 19 O 2.721124 2.297882 3.569631 4.695869 5.652514 20 H 1.080597 2.149865 3.405449 3.863866 4.947542 21 H 2.116430 3.376821 3.874267 3.410256 4.312632 22 H 4.573116 4.791594 3.981227 2.609278 2.345370 23 H 4.074306 5.103786 5.130100 4.145320 4.646790 24 C 6.644281 7.562040 7.339151 6.138160 6.271839 25 C 8.011179 8.886544 8.578061 7.324403 7.329524 26 H 8.711600 9.667235 9.452241 8.241347 8.306087 27 H 6.335897 7.390590 7.364795 6.285410 6.590699 28 H 6.512494 6.881364 6.104580 4.739573 4.344377 29 H 8.811082 9.252334 8.475553 7.102289 6.635399 30 H 11.871893 12.497766 11.852183 10.487533 10.104722 31 H 10.855162 11.428585 10.742562 9.373679 8.964564 32 H 10.755491 11.237670 10.473652 9.107380 8.623984 33 O 5.010038 5.933498 5.879735 4.891165 5.256960 34 H 4.286161 5.243470 5.339312 4.521400 5.041961 35 H 4.625026 5.013992 4.514991 3.456184 3.530109 36 O 5.243380 5.551195 5.056215 4.129665 4.145876 37 H 6.101433 6.436200 5.869520 4.836590 4.712056 16 17 18 19 20 16 H 0.000000 17 N 2.668949 0.000000 18 O 2.437104 1.244229 0.000000 19 O 3.904018 1.242722 2.175011 0.000000 20 H 4.291842 2.655317 3.893471 2.406740 0.000000 21 H 4.954468 4.560064 5.651482 4.731827 2.442815 22 H 4.657961 6.191191 6.714454 7.028816 5.537153 23 H 6.151383 6.435556 7.399993 6.772519 4.551379 24 C 8.258130 8.937007 9.815697 9.347248 7.148439 25 C 9.449500 10.273746 11.115609 10.715099 8.530033 26 H 10.353447 11.025135 11.916890 11.385847 9.139173 27 H 8.346635 8.704670 9.671597 8.981735 6.696042 28 H 6.736058 8.288429 8.831204 9.071631 7.382146 29 H 9.073172 10.667400 11.212781 11.425154 9.623971 30 H 12.514936 13.920631 14.564251 14.562126 12.551753 31 H 11.385172 12.851030 13.465523 13.528602 11.575334 32 H 11.056968 12.650773 13.200802 13.386174 11.528572 33 O 6.825894 7.220321 8.129034 7.571905 5.466499 34 H 6.305067 6.460342 7.404838 6.746804 4.675264 35 H 5.248657 6.314481 6.936555 6.990872 5.419878 36 O 5.692901 6.755289 7.313229 7.422025 5.989539 37 H 6.479784 7.674137 8.215688 8.356397 6.852765 21 22 23 24 25 21 H 0.000000 22 H 3.826038 0.000000 23 H 2.126641 3.066468 0.000000 24 C 4.730403 4.077770 2.607762 0.000000 25 C 6.113415 5.055098 3.989690 1.383164 0.000000 26 H 6.744845 6.070573 4.667706 2.151327 1.083242 27 H 4.323891 4.582885 2.342026 1.084288 2.132708 28 H 5.312738 2.156778 3.811058 3.384674 3.856100 29 H 7.391815 4.500725 5.531984 3.857747 3.401802 30 H 10.168952 7.903088 8.077477 5.624702 4.361344 31 H 9.223568 6.765831 7.220953 5.028829 4.015279 32 H 9.241985 6.546622 7.236994 5.046763 4.036243 33 O 3.311355 3.584512 2.366300 3.420429 4.503466 34 H 2.743937 3.766707 2.502403 4.165179 5.346916 35 H 3.802105 2.549055 2.982902 3.880903 4.867488 36 O 4.565512 3.421999 3.806616 4.430353 5.268194 37 H 5.234877 3.648237 4.120627 4.144549 4.760835 26 27 28 29 30 26 H 0.000000 27 H 2.468163 0.000000 28 H 4.939204 4.288193 0.000000 29 H 4.293321 4.942016 2.430570 0.000000 30 H 4.429671 6.493744 5.944723 3.625254 0.000000 31 H 4.443207 6.013531 4.663749 2.360891 1.780507 32 H 4.473675 6.038590 4.648071 2.324627 1.779605 33 O 5.260150 3.513944 3.650917 5.331449 8.014978 34 H 6.075048 4.103324 4.294997 6.182063 8.960558 35 H 5.633181 4.044148 3.814357 5.451070 8.165501 36 O 5.936240 4.556261 4.539642 5.907123 8.374702 37 H 5.411211 4.417283 4.301103 5.305253 7.566733 31 32 33 34 35 31 H 0.000000 32 H 1.786349 0.000000 33 O 6.782099 7.338445 0.000000 34 H 7.725426 8.231478 0.965888 0.000000 35 H 7.531846 6.870258 4.869355 5.021058 0.000000 36 O 7.918676 7.059893 5.801412 5.965322 0.975812 37 H 7.223969 6.243510 5.997619 6.305484 1.535519 36 37 36 O 0.000000 37 H 0.963314 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.971724 -0.844061 -0.747912 2 8 0 -6.277225 -0.108238 0.263567 3 6 0 -4.928054 0.040785 0.147129 4 6 0 -4.156199 -0.509682 -0.879017 5 6 0 -2.780919 -0.302983 -0.894827 6 6 0 -2.137943 0.449437 0.092564 7 6 0 -0.688404 0.658894 0.128302 8 6 0 0.218190 -0.199869 -0.443669 9 6 0 1.638749 -0.122596 -0.310874 10 6 0 2.310944 0.892319 0.423314 11 6 0 3.681220 0.918130 0.528265 12 6 0 4.450011 -0.071124 -0.102239 13 6 0 3.823727 -1.085054 -0.842151 14 6 0 2.453413 -1.102669 -0.940197 15 1 0 1.974291 -1.887663 -1.513443 16 1 0 4.424339 -1.840828 -1.327290 17 7 0 5.870674 -0.037465 0.006609 18 8 0 6.544157 -0.923024 -0.550447 19 8 0 6.398609 0.875337 0.664208 20 1 0 4.177023 1.698645 1.087429 21 1 0 1.740928 1.673268 0.908150 22 1 0 -0.145648 -0.963087 -1.123851 23 1 0 -0.354902 1.312794 0.920605 24 6 0 -2.937306 1.001410 1.106755 25 6 0 -4.305595 0.802146 1.141720 26 1 0 -4.910880 1.228820 1.932284 27 1 0 -2.470658 1.596014 1.884165 28 1 0 -2.208710 -0.730876 -1.708267 29 1 0 -4.611671 -1.093746 -1.666156 30 1 0 -8.019513 -0.831933 -0.457630 31 1 0 -6.858555 -0.371484 -1.726633 32 1 0 -6.619801 -1.877517 -0.796092 33 8 0 -0.782802 2.563395 -1.042116 34 1 0 0.155983 2.790430 -1.033265 35 1 0 -0.093465 -1.629450 1.336010 36 8 0 -0.158995 -2.328123 2.014074 37 1 0 -1.084098 -2.596398 2.000447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8991545 0.0965012 0.0939908 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.7632482252 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.05D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.27D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002422 0.000120 -0.000210 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27054027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 779. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2800 1990. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2830. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2776 2017. Error on total polarization charges = 0.02523 SCF Done: E(RB3LYP) = -1012.42239446 A.U. after 15 cycles NFock= 15 Conv=0.63D-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 0.000593122 0.000237768 0.000559149 2 8 -0.001204625 -0.000553201 -0.000877237 3 6 0.000016301 -0.000301821 -0.000011229 4 6 0.000088117 0.000164078 -0.000151431 5 6 -0.000365519 0.000087117 -0.000089592 6 6 0.000210504 -0.000285830 0.001254557 7 6 -0.003351627 0.002952364 0.000905956 8 6 0.002259167 -0.003402735 -0.001717336 9 6 0.000999239 -0.000175010 0.000287867 10 6 -0.000002515 -0.000073378 -0.000003379 11 6 -0.000417256 0.000178193 -0.000070273 12 6 -0.000150267 -0.000345567 -0.000380159 13 6 0.000505750 0.000181845 0.000072670 14 6 -0.000025382 0.000093359 -0.000198619 15 1 -0.000017652 -0.000047186 -0.000005564 16 1 0.000089024 -0.000065969 -0.000035848 17 7 -0.000631630 -0.000906721 0.000744605 18 8 -0.000746630 -0.000069510 -0.000458478 19 8 0.001543755 0.001226503 0.000158055 20 1 -0.000147561 -0.000073549 -0.000002232 21 1 -0.000074223 0.000100861 0.000073041 22 1 0.000224298 -0.000149677 0.000200628 23 1 -0.000136461 0.000213895 -0.000112655 24 6 -0.000182932 0.000205534 -0.000200360 25 6 0.000139136 -0.000078154 0.000078947 26 1 -0.000006768 -0.000018463 0.000019741 27 1 0.000047595 -0.000013698 -0.000092345 28 1 0.000009060 -0.000167778 -0.000043500 29 1 0.000020709 0.000032310 -0.000014872 30 1 0.000166162 0.000215080 0.000107609 31 1 0.000148471 0.000119527 0.000128560 32 1 0.000022428 0.000173143 0.000093745 33 8 0.000347818 0.001014685 -0.000079514 34 1 0.000081019 -0.000317496 -0.000207429 35 1 -0.000544372 -0.001990565 0.002468567 36 8 0.001632882 0.001925245 -0.002283287 37 1 -0.001139137 -0.000085201 -0.000118360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003402735 RMS 0.000844987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005110492 RMS 0.000571436 Search for a saddle point. Step number 72 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06257 0.00004 0.00048 0.00285 0.00331 Eigenvalues --- 0.00410 0.00482 0.00535 0.01037 0.01070 Eigenvalues --- 0.01201 0.01424 0.01529 0.01633 0.01687 Eigenvalues --- 0.01717 0.01735 0.01868 0.02039 0.02102 Eigenvalues --- 0.02111 0.02208 0.02258 0.02350 0.02487 Eigenvalues --- 0.02604 0.02673 0.02682 0.02712 0.02726 Eigenvalues --- 0.02878 0.03823 0.04671 0.05486 0.06264 Eigenvalues --- 0.07093 0.07727 0.08412 0.08494 0.09325 Eigenvalues --- 0.10402 0.10661 0.10882 0.11131 0.11229 Eigenvalues --- 0.11531 0.11770 0.11826 0.12034 0.12615 Eigenvalues --- 0.13146 0.13950 0.14747 0.15511 0.15627 Eigenvalues --- 0.16342 0.16755 0.17082 0.17358 0.17996 Eigenvalues --- 0.18853 0.19179 0.19327 0.19837 0.21555 Eigenvalues --- 0.23173 0.24030 0.26814 0.27290 0.27870 Eigenvalues --- 0.28805 0.29427 0.29475 0.32164 0.32982 Eigenvalues --- 0.33140 0.33483 0.33644 0.33861 0.33882 Eigenvalues --- 0.34663 0.34753 0.34902 0.35021 0.35175 Eigenvalues --- 0.35718 0.35907 0.36064 0.36701 0.38077 Eigenvalues --- 0.38997 0.39438 0.40487 0.41345 0.42095 Eigenvalues --- 0.42946 0.43149 0.43501 0.43572 0.44877 Eigenvalues --- 0.45787 0.47055 0.48140 0.48759 0.54153 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 0.84679 -0.19682 -0.18449 0.15542 -0.13734 R14 D36 D26 D27 D35 1 -0.11961 0.11915 -0.11587 0.10734 0.09877 RFO step: Lambda0=9.127578665D-06 Lambda=-4.46824964D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04335469 RMS(Int)= 0.00556197 Iteration 2 RMS(Cart)= 0.00706509 RMS(Int)= 0.00013506 Iteration 3 RMS(Cart)= 0.00013107 RMS(Int)= 0.00001662 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70360 -0.00145 0.00000 -0.00251 -0.00251 2.70109 R2 2.05474 -0.00011 0.00000 -0.00025 -0.00025 2.05449 R3 2.06494 -0.00009 0.00000 -0.00026 -0.00026 2.06468 R4 2.06508 -0.00013 0.00000 -0.00032 -0.00032 2.06477 R5 2.57449 0.00026 0.00000 0.00041 0.00041 2.57490 R6 2.64004 -0.00000 0.00000 0.00014 0.00014 2.64018 R7 2.64314 0.00011 0.00000 0.00030 0.00030 2.64344 R8 2.62826 -0.00004 0.00000 -0.00033 -0.00033 2.62793 R9 2.04246 -0.00002 0.00000 -0.00006 -0.00006 2.04240 R10 2.64190 0.00031 0.00000 0.00083 0.00083 2.64273 R11 2.04597 0.00013 0.00000 0.00041 0.00041 2.04638 R12 2.76850 0.00036 0.00000 -0.00027 -0.00027 2.76823 R13 2.65386 -0.00000 0.00000 0.00025 0.00025 2.65411 R14 2.59556 0.00511 0.00000 0.01609 0.01609 2.61166 R15 2.04104 0.00005 0.00000 -0.00067 -0.00067 2.04036 R16 4.22805 0.00067 0.00000 -0.01377 -0.01377 4.21429 R17 2.70012 0.00093 0.00000 0.00088 0.00088 2.70100 R18 2.05062 -0.00005 0.00000 -0.00035 -0.00035 2.05027 R19 4.35379 0.00013 0.00000 0.04139 0.04139 4.39518 R20 2.68642 0.00002 0.00000 0.00115 0.00115 2.68758 R21 2.68598 -0.00003 0.00000 0.00080 0.00080 2.68678 R22 2.59749 -0.00006 0.00000 -0.00085 -0.00085 2.59664 R23 2.04393 0.00014 0.00000 0.00011 0.00011 2.04404 R24 2.65047 0.00029 0.00000 0.00127 0.00127 2.65174 R25 2.04203 -0.00013 0.00000 -0.00011 -0.00011 2.04193 R26 2.65085 -0.00024 0.00000 0.00030 0.00030 2.65114 R27 2.69328 0.00019 0.00000 -0.00230 -0.00230 2.69098 R28 2.59635 0.00011 0.00000 -0.00025 -0.00025 2.59610 R29 2.04168 0.00011 0.00000 0.00008 0.00008 2.04176 R30 2.04788 0.00005 0.00000 0.00018 0.00018 2.04806 R31 2.35125 -0.00020 0.00000 0.00069 0.00069 2.35195 R32 2.34840 0.00176 0.00000 0.00386 0.00386 2.35226 R33 2.61380 0.00006 0.00000 -0.00026 -0.00026 2.61354 R34 2.04901 -0.00004 0.00000 -0.00007 -0.00007 2.04894 R35 2.04703 0.00001 0.00000 0.00002 0.00002 2.04705 R36 1.82526 0.00002 0.00000 -0.00028 -0.00028 1.82498 R37 1.84402 -0.00303 0.00000 -0.00596 -0.00596 1.83806 R38 1.82040 0.00110 0.00000 0.00251 0.00251 1.82291 A1 1.84762 -0.00033 0.00000 -0.00151 -0.00152 1.84610 A2 1.93963 -0.00022 0.00000 -0.00027 -0.00027 1.93936 A3 1.94038 -0.00008 0.00000 -0.00124 -0.00124 1.93914 A4 1.91144 0.00022 0.00000 0.00024 0.00024 1.91168 A5 1.90991 0.00021 0.00000 0.00170 0.00170 1.91161 A6 1.91363 0.00019 0.00000 0.00106 0.00106 1.91469 A7 2.06754 -0.00029 0.00000 -0.00061 -0.00061 2.06693 A8 2.17343 0.00008 0.00000 0.00031 0.00030 2.17374 A9 2.02583 0.00006 0.00000 0.00017 0.00017 2.02599 A10 2.08392 -0.00014 0.00000 -0.00047 -0.00047 2.08345 A11 2.08991 0.00007 0.00000 0.00038 0.00038 2.09029 A12 2.11183 -0.00002 0.00000 0.00010 0.00010 2.11193 A13 2.08144 -0.00005 0.00000 -0.00048 -0.00048 2.08096 A14 2.12555 0.00010 0.00000 0.00015 0.00015 2.12570 A15 2.06282 -0.00013 0.00000 -0.00118 -0.00118 2.06164 A16 2.09471 0.00003 0.00000 0.00107 0.00107 2.09577 A17 2.15224 0.00016 0.00000 0.00249 0.00248 2.15472 A18 2.04857 -0.00021 0.00000 -0.00064 -0.00065 2.04792 A19 2.08216 0.00006 0.00000 -0.00172 -0.00172 2.08044 A20 2.15739 0.00045 0.00000 0.00380 0.00375 2.16114 A21 1.99321 -0.00032 0.00000 -0.00186 -0.00182 1.99140 A22 1.63804 0.00057 0.00000 0.01812 0.01807 1.65611 A23 2.07168 -0.00013 0.00000 -0.00428 -0.00430 2.06738 A24 1.92007 -0.00046 0.00000 -0.00050 -0.00060 1.91946 A25 1.45194 -0.00023 0.00000 -0.01387 -0.01386 1.43808 A26 2.19409 -0.00066 0.00000 -0.00346 -0.00351 2.19058 A27 2.07084 0.00049 0.00000 0.00265 0.00268 2.07351 A28 1.54779 0.00016 0.00000 -0.00973 -0.00976 1.53803 A29 2.01489 0.00017 0.00000 0.00093 0.00095 2.01584 A30 1.66720 -0.00003 0.00000 -0.00700 -0.00703 1.66016 A31 1.57321 -0.00009 0.00000 0.01708 0.01709 1.59030 A32 2.16122 -0.00051 0.00000 -0.00006 -0.00006 2.16116 A33 2.08449 0.00047 0.00000 0.00069 0.00069 2.08517 A34 2.03748 0.00004 0.00000 -0.00063 -0.00063 2.03685 A35 2.12260 0.00006 0.00000 0.00041 0.00041 2.12300 A36 2.09184 -0.00003 0.00000 -0.00033 -0.00033 2.09151 A37 2.06871 -0.00003 0.00000 -0.00007 -0.00007 2.06864 A38 2.09309 -0.00010 0.00000 0.00035 0.00035 2.09343 A39 2.10654 -0.00005 0.00000 -0.00082 -0.00082 2.10572 A40 2.08354 0.00015 0.00000 0.00048 0.00048 2.08402 A41 2.09694 -0.00001 0.00000 -0.00091 -0.00091 2.09603 A42 2.08908 0.00134 0.00000 0.00482 0.00482 2.09389 A43 2.09716 -0.00134 0.00000 -0.00390 -0.00390 2.09325 A44 2.08541 0.00011 0.00000 0.00081 0.00081 2.08622 A45 2.08780 -0.00009 0.00000 -0.00060 -0.00060 2.08720 A46 2.10998 -0.00002 0.00000 -0.00021 -0.00021 2.10977 A47 2.13083 -0.00010 0.00000 -0.00003 -0.00003 2.13080 A48 2.07177 0.00006 0.00000 0.00004 0.00004 2.07181 A49 2.08058 0.00005 0.00000 -0.00001 -0.00001 2.08058 A50 2.08123 -0.00185 0.00000 -0.00470 -0.00471 2.07651 A51 2.07284 0.00191 0.00000 0.00619 0.00618 2.07903 A52 2.12909 -0.00006 0.00000 -0.00144 -0.00145 2.12765 A53 2.12317 0.00008 0.00000 0.00039 0.00039 2.12356 A54 2.08099 -0.00013 0.00000 -0.00074 -0.00074 2.08025 A55 2.07902 0.00004 0.00000 0.00036 0.00036 2.07937 A56 2.09519 0.00009 0.00000 0.00020 0.00020 2.09539 A57 2.07681 -0.00006 0.00000 -0.00023 -0.00023 2.07658 A58 2.11118 -0.00004 0.00000 0.00003 0.00003 2.11121 A59 1.72569 -0.00016 0.00000 -0.02550 -0.02550 1.70019 A60 1.82767 -0.00053 0.00000 -0.00330 -0.00330 1.82437 A61 3.19537 0.00021 0.00000 0.00662 0.00662 3.20200 A62 3.00914 0.00033 0.00000 0.01025 0.01025 3.01939 D1 -3.13763 0.00010 0.00000 -0.01080 -0.01080 3.13475 D2 -1.06369 0.00005 0.00000 -0.01157 -0.01157 -1.07526 D3 1.07306 0.00009 0.00000 -0.01127 -0.01127 1.06178 D4 -0.03331 0.00034 0.00000 0.03893 0.03893 0.00563 D5 3.10955 0.00028 0.00000 0.03529 0.03529 -3.13834 D6 -3.13245 -0.00004 0.00000 -0.00477 -0.00477 -3.13723 D7 0.01229 -0.00003 0.00000 -0.00531 -0.00531 0.00699 D8 0.00783 0.00002 0.00000 -0.00102 -0.00102 0.00681 D9 -3.13061 0.00003 0.00000 -0.00155 -0.00155 -3.13216 D10 3.13691 0.00007 0.00000 0.00512 0.00512 -3.14116 D11 -0.00500 0.00003 0.00000 0.00450 0.00450 -0.00049 D12 -0.00348 0.00001 0.00000 0.00168 0.00168 -0.00181 D13 3.13780 -0.00002 0.00000 0.00106 0.00106 3.13886 D14 -0.00282 -0.00001 0.00000 0.00017 0.00017 -0.00265 D15 -3.12879 -0.00002 0.00000 -0.00268 -0.00268 -3.13147 D16 3.13567 -0.00002 0.00000 0.00069 0.00069 3.13637 D17 0.00970 -0.00003 0.00000 -0.00216 -0.00215 0.00755 D18 3.11255 0.00012 0.00000 0.00663 0.00663 3.11919 D19 -0.00637 -0.00003 0.00000 0.00003 0.00003 -0.00633 D20 -0.04494 0.00013 0.00000 0.00951 0.00952 -0.03543 D21 3.11932 -0.00002 0.00000 0.00292 0.00292 3.12224 D22 -0.43535 -0.00003 0.00000 0.03168 0.03165 -0.40371 D23 3.08021 0.00002 0.00000 0.03960 0.03959 3.11980 D24 1.60961 0.00002 0.00000 0.04679 0.04684 1.65644 D25 2.68315 0.00012 0.00000 0.03841 0.03838 2.72153 D26 -0.08447 0.00018 0.00000 0.04633 0.04632 -0.03815 D27 -1.55507 0.00018 0.00000 0.05352 0.05357 -1.50150 D28 0.01084 0.00006 0.00000 0.00064 0.00064 0.01148 D29 -3.13444 0.00007 0.00000 0.00120 0.00119 -3.13325 D30 -3.10903 -0.00009 0.00000 -0.00574 -0.00573 -3.11475 D31 0.02888 -0.00008 0.00000 -0.00518 -0.00517 0.02371 D32 -3.01237 0.00022 0.00000 0.01465 0.01464 -2.99774 D33 0.22161 0.00024 0.00000 0.01292 0.01291 0.23452 D34 -1.33936 0.00027 0.00000 -0.00116 -0.00116 -1.34052 D35 -0.26043 0.00013 0.00000 0.00698 0.00696 -0.25346 D36 2.97355 0.00016 0.00000 0.00525 0.00524 2.97879 D37 1.41258 0.00019 0.00000 -0.00883 -0.00883 1.40375 D38 1.36591 -0.00045 0.00000 -0.01173 -0.01173 1.35418 D39 -1.68330 -0.00043 0.00000 -0.01346 -0.01345 -1.69675 D40 3.03892 -0.00040 0.00000 -0.02754 -0.02752 3.01139 D41 3.10474 -0.00012 0.00000 0.22783 0.22776 -2.95068 D42 -0.94531 0.00052 0.00000 0.24124 0.24125 -0.70406 D43 1.11612 0.00027 0.00000 0.23181 0.23187 1.34799 D44 -0.02481 0.00012 0.00000 0.01342 0.01343 -0.01138 D45 3.11847 0.00020 0.00000 0.01409 0.01410 3.13257 D46 3.02700 0.00011 0.00000 0.01519 0.01519 3.04220 D47 -0.11290 0.00019 0.00000 0.01586 0.01586 -0.09704 D48 -1.63667 0.00001 0.00000 0.03097 0.03096 -1.60571 D49 1.50661 0.00010 0.00000 0.03164 0.03163 1.53824 D50 1.07217 0.00034 0.00000 -0.04420 -0.04428 1.02789 D51 -3.01274 -0.00032 0.00000 -0.04964 -0.04957 -3.06231 D52 -0.99842 -0.00015 0.00000 -0.04720 -0.04719 -1.04561 D53 3.13435 0.00005 0.00000 -0.00014 -0.00014 3.13421 D54 -0.01673 0.00007 0.00000 0.00038 0.00038 -0.01635 D55 -0.00889 -0.00003 0.00000 -0.00079 -0.00079 -0.00968 D56 3.12322 -0.00001 0.00000 -0.00028 -0.00028 3.12294 D57 -3.13512 -0.00005 0.00000 -0.00021 -0.00021 -3.13534 D58 0.00501 -0.00005 0.00000 -0.00037 -0.00037 0.00465 D59 0.00804 0.00002 0.00000 0.00041 0.00041 0.00845 D60 -3.13501 0.00003 0.00000 0.00026 0.00026 -3.13475 D61 0.00385 0.00000 0.00000 0.00081 0.00081 0.00466 D62 3.13794 0.00002 0.00000 0.00140 0.00140 3.13934 D63 -3.12838 -0.00001 0.00000 0.00030 0.00030 -3.12808 D64 0.00571 0.00001 0.00000 0.00089 0.00089 0.00660 D65 0.00248 0.00002 0.00000 -0.00041 -0.00041 0.00207 D66 3.13847 0.00000 0.00000 0.00018 0.00019 3.13865 D67 -3.13171 0.00000 0.00000 -0.00099 -0.00099 -3.13270 D68 0.00428 -0.00002 0.00000 -0.00039 -0.00039 0.00389 D69 -0.00334 -0.00003 0.00000 0.00004 0.00004 -0.00330 D70 3.13781 -0.00002 0.00000 -0.00038 -0.00039 3.13742 D71 -3.13930 -0.00001 0.00000 -0.00059 -0.00059 -3.13989 D72 0.00185 -0.00001 0.00000 -0.00101 -0.00101 0.00084 D73 3.13533 0.00041 0.00000 0.00466 0.00466 3.13999 D74 0.00082 -0.00034 0.00000 -0.00275 -0.00275 -0.00193 D75 -0.01187 0.00040 0.00000 0.00527 0.00527 -0.00660 D76 3.13680 -0.00035 0.00000 -0.00214 -0.00214 3.13466 D77 -0.00212 0.00000 0.00000 -0.00005 -0.00005 -0.00217 D78 3.14093 -0.00000 0.00000 0.00010 0.00010 3.14103 D79 3.13992 0.00000 0.00000 0.00038 0.00038 3.14030 D80 -0.00021 -0.00000 0.00000 0.00053 0.00053 0.00032 D81 -0.00606 -0.00005 0.00000 -0.00151 -0.00151 -0.00757 D82 3.13585 -0.00002 0.00000 -0.00088 -0.00088 3.13497 D83 3.13921 -0.00006 0.00000 -0.00206 -0.00206 3.13715 D84 -0.00206 -0.00003 0.00000 -0.00143 -0.00143 -0.00349 Item Value Threshold Converged? Maximum Force 0.005110 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.253897 0.001800 NO RMS Displacement 0.045506 0.001200 NO Predicted change in Energy=-2.621537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.027529 -0.945974 -0.211234 2 8 0 -6.300695 0.034483 0.532724 3 6 0 -4.954506 0.126104 0.342970 4 6 0 -4.222726 -0.672006 -0.539908 5 6 0 -2.847693 -0.496601 -0.651244 6 6 0 -2.164679 0.466391 0.098329 7 6 0 -0.714781 0.663942 0.030087 8 6 0 0.175528 -0.308743 -0.383722 9 6 0 1.599881 -0.216615 -0.308561 10 6 0 2.294261 0.915719 0.199696 11 6 0 3.666557 0.952833 0.259128 12 6 0 4.417164 -0.142866 -0.193768 13 6 0 3.768549 -1.274966 -0.709372 14 6 0 2.396100 -1.303212 -0.763322 15 1 0 1.900473 -2.180206 -1.163110 16 1 0 4.354642 -2.112441 -1.059395 17 7 0 5.839444 -0.103565 -0.135764 18 8 0 6.486779 -1.086363 -0.540839 19 8 0 6.399379 0.911473 0.317675 20 1 0 4.177811 1.822405 0.646465 21 1 0 1.738864 1.777993 0.543213 22 1 0 -0.209730 -1.192009 -0.882265 23 1 0 -0.348748 1.463119 0.657078 24 6 0 -2.924495 1.263212 0.970317 25 6 0 -4.291729 1.098987 1.098618 26 1 0 -4.865728 1.715966 1.779280 27 1 0 -2.426543 2.024606 1.560165 28 1 0 -2.308167 -1.123069 -1.350615 29 1 0 -4.709172 -1.425647 -1.142820 30 1 0 -8.064132 -0.844997 0.100607 31 1 0 -6.949710 -0.762402 -1.285468 32 1 0 -6.674156 -1.954443 0.016705 33 8 0 -0.816667 2.297604 -1.484552 34 1 0 0.125839 2.334254 -1.691899 35 1 0 -0.077342 -1.317072 1.696859 36 8 0 -0.114784 -1.838380 2.517164 37 1 0 -1.047829 -2.060435 2.620397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429356 0.000000 3 C 2.398732 1.362581 0.000000 4 C 2.837253 2.442872 1.397123 0.000000 5 C 4.226888 3.688775 2.411407 1.390640 0.000000 6 C 5.073255 4.181133 2.821131 2.436976 1.398471 7 C 6.519268 5.643696 4.285141 3.796752 2.521980 8 C 7.233246 6.549744 5.199464 4.415993 3.040842 9 C 8.658733 7.949209 6.595600 5.844969 4.469535 10 C 9.514753 8.646430 7.293054 6.748259 5.399855 11 C 10.871531 10.013208 8.661018 8.094402 6.735361 12 C 11.472850 10.743917 9.390880 8.662996 7.287836 13 C 10.812571 10.229719 8.897310 8.015782 6.662124 14 C 9.446545 8.894010 7.569560 6.652609 5.306652 15 H 9.063036 8.662556 7.387698 6.336925 5.063755 16 H 11.473179 10.985460 9.676670 8.712976 7.392641 17 N 12.894741 12.159314 10.807002 10.086314 8.711288 18 O 13.519056 12.881317 11.539246 10.717518 9.353735 19 O 13.565092 12.732135 11.381044 10.773670 9.403713 20 H 11.574075 10.630555 9.293479 8.842996 7.511294 21 H 9.210800 8.226448 6.897104 6.535763 5.257091 22 H 6.855159 6.372310 5.074596 4.061003 2.737848 23 H 7.152889 6.122266 4.806172 4.582493 3.434667 24 C 4.807437 3.619391 2.409881 2.776913 2.394222 25 C 3.658166 2.342936 1.398849 2.413699 2.773654 26 H 3.965029 2.537798 2.144419 3.390353 3.856860 27 H 5.755977 4.474961 3.387694 3.861126 3.379968 28 H 4.858182 4.563680 3.381090 2.127496 1.082899 29 H 2.544154 2.733564 2.162334 1.080790 2.137727 30 H 1.087192 2.017404 3.266734 3.898280 5.281846 31 H 1.092582 2.088557 2.724351 2.828510 4.159259 32 H 1.092628 2.088439 2.718882 2.822051 4.148889 33 O 7.121584 6.266234 5.017666 4.616512 3.553456 34 H 8.007680 7.179014 5.901400 5.410610 4.235397 35 H 7.216899 6.473950 5.263316 4.754308 3.723118 36 O 7.485091 6.761000 5.657670 5.251791 4.394084 37 H 6.709468 6.028239 5.022923 4.689907 4.048299 6 7 8 9 10 6 C 0.000000 7 C 1.464885 0.000000 8 C 2.511926 1.382029 0.000000 9 C 3.847593 2.499545 1.429307 0.000000 10 C 4.482668 3.024317 2.515693 1.422205 0.000000 11 C 5.853699 4.396822 3.767242 2.441521 1.374084 12 C 6.616432 5.199799 4.249126 2.820584 2.404607 13 C 6.236017 4.940285 3.734895 2.446197 2.792675 14 C 4.967358 3.765206 2.462520 1.421783 2.421039 15 H 5.012102 4.043817 2.661815 2.162475 3.405445 16 H 7.105789 5.881693 4.601614 3.427333 3.873013 17 N 8.027804 6.601094 5.673052 4.244588 3.704024 18 O 8.812905 7.433168 6.360917 4.969123 4.704671 19 O 8.578421 7.124272 6.381004 4.969903 4.106816 20 H 6.508948 5.065512 4.649876 3.422776 2.137626 21 H 4.141964 2.743134 2.767254 2.173315 1.081659 22 H 2.744755 2.128854 1.084956 2.134297 3.447191 23 H 2.145524 1.079714 2.120761 2.747931 2.737579 24 C 1.404495 2.475074 3.730228 4.929036 5.286777 25 C 2.434152 3.758401 4.912781 6.198551 6.649579 26 H 3.417996 4.625666 5.847417 7.063855 7.375698 27 H 2.152573 2.668834 3.999249 4.972656 5.036516 28 H 2.155554 2.763807 2.786889 4.144922 5.267111 29 H 3.405100 4.658031 5.067938 6.477801 7.505492 30 H 6.043450 7.502988 8.271284 9.693061 10.507437 31 H 5.130434 6.529891 7.196386 8.622513 9.511718 32 H 5.118836 6.509245 7.055979 8.460824 9.418270 33 O 2.770558 2.230105 2.998220 3.680212 3.797916 34 H 3.455474 2.542011 2.949445 3.254744 3.208181 35 H 3.176950 2.666247 2.325831 2.836511 3.584878 36 O 3.919796 3.578710 3.292296 3.681701 4.331191 37 H 3.740726 3.773971 3.686429 4.357618 5.087912 11 12 13 14 15 11 C 0.000000 12 C 1.403239 0.000000 13 C 2.431354 1.402925 0.000000 14 C 2.783739 2.399061 1.373799 0.000000 15 H 3.867524 3.379957 2.124863 1.083787 0.000000 16 H 3.407031 2.152311 1.080455 2.139718 2.457293 17 N 2.448132 1.424005 2.447409 3.699946 4.569832 18 O 3.570982 2.300859 2.729972 4.102459 4.755829 19 O 2.733762 2.302690 3.571639 4.701024 5.656090 20 H 1.080540 2.150715 3.405804 3.864127 4.947901 21 H 2.116033 3.377297 3.874165 3.410692 4.313351 22 H 4.574793 4.794046 3.982899 2.610913 2.346991 23 H 4.067116 5.100690 5.129955 4.147809 4.652516 24 C 6.636572 7.565190 7.352587 6.156360 6.299917 25 C 8.003775 8.891415 8.594915 7.346049 7.362872 26 H 8.700179 9.670587 9.470470 8.265253 8.343818 27 H 6.321967 7.389895 7.376798 6.303242 6.619649 28 H 6.526712 6.894140 6.112344 4.744207 4.343427 29 H 8.819040 9.264785 8.490132 7.116453 6.652608 30 H 11.868715 12.504495 11.868163 10.505846 10.132775 31 H 10.864296 11.435972 10.745961 9.375995 8.963865 32 H 10.744364 11.240262 10.489946 9.126998 8.658360 33 O 4.994810 5.917348 5.864160 4.879337 5.247567 34 H 4.272179 5.176484 5.221223 4.387197 4.879476 35 H 4.608288 5.015358 4.536806 3.488639 3.582762 36 O 5.214225 5.546393 5.080182 4.165638 4.209813 37 H 6.072957 6.439157 5.907777 4.887084 4.798100 16 17 18 19 20 16 H 0.000000 17 N 2.663328 0.000000 18 O 2.422343 1.244596 0.000000 19 O 3.901452 1.244763 2.176243 0.000000 20 H 4.292347 2.661253 3.898968 2.423482 0.000000 21 H 4.954404 4.562458 5.649991 4.745748 2.441536 22 H 4.659620 6.191485 6.706040 7.038808 5.538432 23 H 6.152462 6.432481 7.393192 6.779139 4.540807 24 C 8.276508 8.938574 9.817136 9.353304 7.131642 25 C 9.472592 10.276696 11.119343 10.721232 8.512395 26 H 10.379306 11.026277 11.921217 11.387982 9.114833 27 H 8.364312 8.702404 9.671590 8.982191 6.670324 28 H 6.742158 8.300531 8.832223 9.096369 7.398112 29 H 9.090180 10.678734 11.217255 11.445309 9.629634 30 H 12.537063 13.925337 14.567042 14.571392 12.541059 31 H 11.386925 12.857618 13.461005 13.548804 11.585996 32 H 11.082298 12.650659 13.201311 13.387359 11.507666 33 O 6.809676 7.203378 8.104452 7.565758 5.450858 34 H 6.168948 6.403889 7.313488 6.739436 4.706209 35 H 5.279397 6.311851 6.938891 6.986879 5.391287 36 O 5.730851 6.745402 7.314202 7.404983 5.943672 37 H 6.536839 7.672046 8.228763 8.342402 6.802953 21 22 23 24 25 21 H 0.000000 22 H 3.827522 0.000000 23 H 2.114293 3.072233 0.000000 24 C 4.711086 4.102452 2.602413 0.000000 25 C 6.094060 5.082841 3.984300 1.383026 0.000000 26 H 6.719549 6.100693 4.661156 2.151231 1.083254 27 H 4.294837 4.607205 2.334109 1.084250 2.132771 28 H 5.327402 2.151172 3.815564 3.385398 3.856266 29 H 7.394808 4.513031 5.531537 3.857510 3.401776 30 H 10.157495 7.923262 8.072436 5.622883 4.359602 31 H 9.235204 6.765682 7.231814 5.039249 4.026599 32 H 9.218850 6.571016 7.218075 5.032160 4.021185 33 O 3.303417 3.592844 2.345612 3.396953 4.492829 34 H 2.811939 3.633544 2.549863 4.187966 5.369150 35 H 3.769474 2.585547 2.980649 3.910499 4.894516 36 O 4.517815 3.461637 3.796651 4.461735 5.299742 37 H 5.178212 3.704756 4.093748 4.158276 4.777095 26 27 28 29 30 26 H 0.000000 27 H 2.468378 0.000000 28 H 4.939381 4.288882 0.000000 29 H 4.293357 4.941737 2.428900 0.000000 30 H 4.427896 6.492098 5.942600 3.624779 0.000000 31 H 4.458472 6.026946 4.655990 2.340993 1.780439 32 H 4.455220 6.021405 4.650011 2.342068 1.780433 33 O 5.233145 3.454929 3.734102 5.397312 8.056949 34 H 6.111228 4.145655 4.241926 6.149445 8.966401 35 H 5.668752 4.087082 3.781709 5.434098 8.158412 36 O 5.979073 4.602471 4.503590 5.888483 8.367717 37 H 5.435534 4.439877 4.270368 5.288685 7.553485 31 32 33 34 35 31 H 0.000000 32 H 1.786769 0.000000 33 O 6.856930 7.392148 0.000000 34 H 7.734200 8.219013 0.965740 0.000000 35 H 7.512082 6.837186 4.871741 4.985694 0.000000 36 O 7.895185 7.020764 5.797650 5.931693 0.972659 37 H 7.195336 6.200484 5.991373 6.267909 1.532108 36 37 36 O 0.000000 37 H 0.964644 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.976259 -0.890467 -0.691295 2 8 0 -6.286443 -0.076423 0.259780 3 6 0 -4.935419 0.055566 0.141718 4 6 0 -4.164605 -0.547414 -0.855385 5 6 0 -2.788402 -0.348936 -0.878861 6 6 0 -2.142393 0.446734 0.072613 7 6 0 -0.693131 0.658522 0.098507 8 6 0 0.221351 -0.208866 -0.468385 9 6 0 1.641119 -0.129145 -0.324087 10 6 0 2.305246 0.880767 0.425367 11 6 0 3.674122 0.909571 0.541357 12 6 0 4.451662 -0.070962 -0.093521 13 6 0 3.833526 -1.079030 -0.848443 14 6 0 2.464210 -1.100242 -0.957298 15 1 0 1.992202 -1.881057 -1.542218 16 1 0 4.440331 -1.827667 -1.337025 17 7 0 5.870516 -0.039571 0.023343 18 8 0 6.541985 -0.919383 -0.545939 19 8 0 6.403452 0.865962 0.690745 20 1 0 4.162264 1.685655 1.113176 21 1 0 1.729086 1.655102 0.913662 22 1 0 -0.136808 -0.975716 -1.147202 23 1 0 -0.357845 1.317221 0.885579 24 6 0 -2.940825 1.050541 1.057767 25 6 0 -4.309951 0.859648 1.100374 26 1 0 -4.914054 1.326125 1.869073 27 1 0 -2.472004 1.680071 1.805762 28 1 0 -2.217989 -0.821076 -1.669040 29 1 0 -4.621548 -1.166696 -1.614201 30 1 0 -8.024232 -0.857208 -0.403836 31 1 0 -6.862446 -0.495400 -1.703571 32 1 0 -6.620654 -1.923030 -0.656693 33 8 0 -0.758475 2.561904 -1.061766 34 1 0 0.190336 2.642280 -1.222860 35 1 0 -0.094348 -1.613936 1.357978 36 8 0 -0.155311 -2.288966 2.055604 37 1 0 -1.089052 -2.530132 2.078049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8987472 0.0963654 0.0938712 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.0656106309 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.74D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999953 0.009735 0.000129 0.000096 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= 27054027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 428. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2665 740. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 443. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2403 1809. Error on total polarization charges = 0.02520 SCF Done: E(RB3LYP) = -1012.42265385 A.U. after 15 cycles NFock= 15 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 0.000234491 0.000293763 0.000220017 2 8 -0.000064641 -0.000281751 -0.000232223 3 6 -0.000149792 0.000045356 0.000052264 4 6 0.000112844 -0.000078721 -0.000078713 5 6 -0.000221585 -0.000033359 -0.000051828 6 6 0.000271168 -0.000081478 0.000325891 7 6 0.000754382 -0.000959015 -0.000378647 8 6 -0.000582131 0.000849380 0.000274352 9 6 -0.000326090 0.000002269 0.000000561 10 6 -0.000032970 0.000069929 -0.000028035 11 6 0.000062979 0.000024922 -0.000035704 12 6 0.000006982 0.000048154 0.000092342 13 6 -0.000115341 -0.000053554 -0.000012660 14 6 0.000068334 -0.000055703 -0.000044909 15 1 -0.000001791 0.000006089 -0.000000796 16 1 -0.000013274 0.000009253 0.000000519 17 7 0.000091651 0.000058237 -0.000122632 18 8 0.000092617 -0.000068180 0.000004386 19 8 -0.000212935 -0.000037212 0.000065641 20 1 0.000026925 0.000009117 0.000015252 21 1 -0.000013952 0.000034976 0.000055735 22 1 0.000060653 -0.000019559 0.000181687 23 1 -0.000141016 0.000018117 -0.000044911 24 6 0.000007077 0.000143307 -0.000061411 25 6 -0.000036638 -0.000027505 -0.000023521 26 1 0.000004732 0.000002590 -0.000003219 27 1 0.000010941 -0.000056203 -0.000032126 28 1 -0.000037210 0.000013982 0.000034033 29 1 0.000013355 0.000021578 0.000002993 30 1 0.000006835 0.000007950 -0.000020527 31 1 -0.000011038 -0.000004519 0.000005302 32 1 -0.000027915 0.000002432 -0.000004345 33 8 0.000231904 0.000336043 -0.000017397 34 1 -0.000065000 -0.000150086 -0.000049241 35 1 -0.000043586 -0.000396628 0.000126958 36 8 -0.000098894 0.000231860 -0.000244505 37 1 0.000137928 0.000074166 0.000029420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959015 RMS 0.000195796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261440 RMS 0.000130553 Search for a saddle point. Step number 73 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06255 0.00006 0.00034 0.00291 0.00331 Eigenvalues --- 0.00412 0.00487 0.00538 0.01037 0.01070 Eigenvalues --- 0.01201 0.01424 0.01529 0.01633 0.01687 Eigenvalues --- 0.01717 0.01735 0.01868 0.02039 0.02102 Eigenvalues --- 0.02111 0.02208 0.02258 0.02350 0.02487 Eigenvalues --- 0.02604 0.02672 0.02682 0.02712 0.02726 Eigenvalues --- 0.02878 0.03823 0.04672 0.05479 0.06264 Eigenvalues --- 0.07098 0.07737 0.08412 0.08494 0.09327 Eigenvalues --- 0.10402 0.10660 0.10881 0.11131 0.11229 Eigenvalues --- 0.11532 0.11770 0.11835 0.12041 0.12615 Eigenvalues --- 0.13153 0.13950 0.14773 0.15498 0.15627 Eigenvalues --- 0.16342 0.16754 0.17082 0.17348 0.17996 Eigenvalues --- 0.18853 0.19178 0.19326 0.19837 0.21555 Eigenvalues --- 0.23169 0.24021 0.26818 0.27291 0.27870 Eigenvalues --- 0.28810 0.29428 0.29476 0.32163 0.32982 Eigenvalues --- 0.33140 0.33483 0.33644 0.33862 0.33882 Eigenvalues --- 0.34663 0.34754 0.34904 0.35022 0.35175 Eigenvalues --- 0.35717 0.35907 0.36064 0.36702 0.38082 Eigenvalues --- 0.38999 0.39445 0.40501 0.41350 0.42095 Eigenvalues --- 0.42947 0.43151 0.43501 0.43572 0.44879 Eigenvalues --- 0.45790 0.47055 0.48140 0.48759 0.54153 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 0.84674 -0.19686 -0.18479 0.15482 -0.13302 D36 R14 D27 D26 D35 1 0.11955 -0.11935 0.11209 -0.11149 0.09916 RFO step: Lambda0=2.264089576D-06 Lambda=-1.29950327D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03324081 RMS(Int)= 0.00971827 Iteration 2 RMS(Cart)= 0.01015121 RMS(Int)= 0.00038145 Iteration 3 RMS(Cart)= 0.00037068 RMS(Int)= 0.00000951 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70109 -0.00040 0.00000 -0.00383 -0.00383 2.69726 R2 2.05449 -0.00001 0.00000 0.00010 0.00010 2.05459 R3 2.06468 -0.00001 0.00000 0.00017 0.00017 2.06485 R4 2.06477 -0.00001 0.00000 0.00024 0.00024 2.06501 R5 2.57490 -0.00014 0.00000 -0.00116 -0.00116 2.57374 R6 2.64018 0.00003 0.00000 0.00060 0.00060 2.64078 R7 2.64344 0.00000 0.00000 -0.00024 -0.00024 2.64320 R8 2.62793 -0.00013 0.00000 -0.00098 -0.00098 2.62695 R9 2.04240 -0.00002 0.00000 -0.00012 -0.00012 2.04228 R10 2.64273 0.00013 0.00000 0.00084 0.00084 2.64357 R11 2.04638 -0.00005 0.00000 -0.00015 -0.00015 2.04624 R12 2.76823 -0.00009 0.00000 -0.00007 -0.00007 2.76816 R13 2.65411 -0.00002 0.00000 -0.00032 -0.00032 2.65379 R14 2.61166 -0.00126 0.00000 -0.00802 -0.00802 2.60364 R15 2.04036 -0.00006 0.00000 -0.00087 -0.00087 2.03949 R16 4.21429 0.00017 0.00000 -0.01903 -0.01903 4.19526 R17 2.70100 -0.00036 0.00000 -0.00194 -0.00194 2.69906 R18 2.05027 -0.00009 0.00000 0.00003 0.00003 2.05030 R19 4.39518 -0.00004 0.00000 -0.03758 -0.03758 4.35761 R20 2.68758 0.00006 0.00000 0.00094 0.00094 2.68851 R21 2.68678 0.00005 0.00000 0.00090 0.00090 2.68768 R22 2.59664 -0.00002 0.00000 -0.00036 -0.00036 2.59629 R23 2.04404 0.00005 0.00000 -0.00013 -0.00013 2.04391 R24 2.65174 -0.00003 0.00000 0.00042 0.00042 2.65216 R25 2.04193 0.00003 0.00000 0.00011 0.00011 2.04203 R26 2.65114 0.00009 0.00000 0.00071 0.00071 2.65185 R27 2.69098 -0.00003 0.00000 -0.00195 -0.00195 2.68903 R28 2.59610 -0.00004 0.00000 -0.00049 -0.00049 2.59562 R29 2.04176 -0.00002 0.00000 -0.00001 -0.00001 2.04175 R30 2.04806 -0.00001 0.00000 -0.00001 -0.00001 2.04805 R31 2.35195 0.00010 0.00000 0.00068 0.00068 2.35262 R32 2.35226 -0.00010 0.00000 -0.00115 -0.00115 2.35111 R33 2.61354 0.00005 0.00000 0.00038 0.00038 2.61392 R34 2.04894 -0.00005 0.00000 -0.00033 -0.00033 2.04861 R35 2.04705 -0.00000 0.00000 -0.00002 -0.00002 2.04703 R36 1.82498 -0.00006 0.00000 -0.00054 -0.00054 1.82444 R37 1.83806 -0.00035 0.00000 0.00245 0.00245 1.84051 R38 1.82291 -0.00015 0.00000 -0.00204 -0.00204 1.82087 A1 1.84610 -0.00000 0.00000 0.00108 0.00108 1.84718 A2 1.93936 0.00001 0.00000 0.00085 0.00085 1.94021 A3 1.93914 0.00003 0.00000 0.00132 0.00132 1.94046 A4 1.91168 -0.00002 0.00000 -0.00091 -0.00091 1.91077 A5 1.91161 -0.00001 0.00000 -0.00140 -0.00140 1.91021 A6 1.91469 -0.00001 0.00000 -0.00093 -0.00093 1.91375 A7 2.06693 0.00002 0.00000 0.00093 0.00093 2.06786 A8 2.17374 -0.00001 0.00000 -0.00046 -0.00046 2.17327 A9 2.02599 0.00001 0.00000 0.00038 0.00038 2.02637 A10 2.08345 0.00000 0.00000 0.00009 0.00009 2.08354 A11 2.09029 -0.00003 0.00000 -0.00036 -0.00036 2.08993 A12 2.11193 0.00002 0.00000 0.00006 0.00006 2.11199 A13 2.08096 0.00001 0.00000 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2.07915 A51 2.07903 -0.00033 0.00000 -0.00142 -0.00143 2.07760 A52 2.12765 0.00011 0.00000 -0.00122 -0.00123 2.12642 A53 2.12356 -0.00001 0.00000 -0.00006 -0.00006 2.12350 A54 2.08025 -0.00003 0.00000 0.00004 0.00004 2.08030 A55 2.07937 0.00004 0.00000 0.00002 0.00002 2.07939 A56 2.09539 0.00002 0.00000 0.00012 0.00012 2.09551 A57 2.07658 -0.00001 0.00000 0.00000 0.00000 2.07658 A58 2.11121 -0.00001 0.00000 -0.00012 -0.00012 2.11109 A59 1.70019 -0.00012 0.00000 -0.01830 -0.01830 1.68189 A60 1.82437 0.00004 0.00000 0.00225 0.00225 1.82661 A61 3.20200 0.00012 0.00000 -0.01203 -0.01203 3.18997 A62 3.01939 0.00025 0.00000 0.00752 0.00752 3.02691 D1 3.13475 0.00002 0.00000 0.00044 0.00044 3.13519 D2 -1.07526 0.00000 0.00000 0.00045 0.00045 -1.07481 D3 1.06178 0.00002 0.00000 0.00078 0.00078 1.06256 D4 0.00563 0.00000 0.00000 -0.01177 -0.01177 -0.00614 D5 -3.13834 -0.00001 0.00000 -0.01005 -0.01005 3.13479 D6 -3.13723 -0.00001 0.00000 0.00090 0.00090 -3.13633 D7 0.00699 -0.00000 0.00000 0.00066 0.00066 0.00765 D8 0.00681 -0.00000 0.00000 -0.00087 -0.00087 0.00594 D9 -3.13216 0.00001 0.00000 -0.00111 -0.00111 -3.13327 D10 -3.14116 0.00001 0.00000 -0.00178 -0.00178 3.14025 D11 -0.00049 0.00000 0.00000 -0.00113 -0.00113 -0.00162 D12 -0.00181 0.00000 0.00000 -0.00016 -0.00016 -0.00197 D13 3.13886 -0.00000 0.00000 0.00049 0.00049 3.13935 D14 -0.00265 0.00001 0.00000 0.00081 0.00081 -0.00184 D15 -3.13147 0.00001 0.00000 -0.00117 -0.00117 -3.13264 D16 3.13637 -0.00000 0.00000 0.00104 0.00104 3.13741 D17 0.00755 -0.00000 0.00000 -0.00094 -0.00094 0.00661 D18 3.11919 0.00004 0.00000 0.00179 0.00179 3.12098 D19 -0.00633 -0.00002 0.00000 0.00028 0.00028 -0.00605 D20 -0.03543 0.00004 0.00000 0.00381 0.00381 -0.03162 D21 3.12224 -0.00002 0.00000 0.00230 0.00230 3.12454 D22 -0.40371 0.00004 0.00000 0.02409 0.02407 -0.37963 D23 3.11980 -0.00000 0.00000 0.02574 0.02573 -3.13766 D24 1.65644 -0.00002 0.00000 0.03119 0.03122 1.68766 D25 2.72153 0.00010 0.00000 0.02562 0.02561 2.74714 D26 -0.03815 0.00006 0.00000 0.02728 0.02727 -0.01089 D27 -1.50150 0.00003 0.00000 0.03273 0.03275 -1.46875 D28 0.01148 0.00001 0.00000 -0.00134 -0.00134 0.01013 D29 -3.13325 0.00001 0.00000 -0.00111 -0.00111 -3.13436 D30 -3.11475 -0.00004 0.00000 -0.00279 -0.00279 -3.11755 D31 0.02371 -0.00004 0.00000 -0.00256 -0.00256 0.02115 D32 -2.99774 -0.00001 0.00000 0.00334 0.00334 -2.99440 D33 0.23452 0.00001 0.00000 0.00334 0.00334 0.23786 D34 -1.34052 0.00005 0.00000 -0.01050 -0.01050 -1.35102 D35 -0.25346 0.00000 0.00000 0.00037 0.00037 -0.25310 D36 2.97879 0.00003 0.00000 0.00037 0.00037 2.97916 D37 1.40375 0.00006 0.00000 -0.01348 -0.01347 1.39027 D38 1.35418 -0.00019 0.00000 -0.01473 -0.01473 1.33945 D39 -1.69675 -0.00016 0.00000 -0.01473 -0.01473 -1.71148 D40 3.01139 -0.00013 0.00000 -0.02857 -0.02857 2.98283 D41 -2.95068 0.00001 0.00000 0.26454 0.26450 -2.68617 D42 -0.70406 0.00012 0.00000 0.27062 0.27060 -0.43346 D43 1.34799 0.00014 0.00000 0.26974 0.26980 1.61780 D44 -0.01138 0.00006 0.00000 -0.00073 -0.00073 -0.01211 D45 3.13257 0.00007 0.00000 -0.00055 -0.00055 3.13202 D46 3.04220 0.00004 0.00000 -0.00074 -0.00074 3.04146 D47 -0.09704 0.00005 0.00000 -0.00056 -0.00056 -0.09760 D48 -1.60571 -0.00005 0.00000 -0.00646 -0.00646 -1.61217 D49 1.53824 -0.00003 0.00000 -0.00628 -0.00628 1.53196 D50 1.02789 0.00012 0.00000 -0.17139 -0.17133 0.85656 D51 -3.06231 -0.00017 0.00000 -0.17179 -0.17182 3.04906 D52 -1.04561 -0.00005 0.00000 -0.17158 -0.17161 -1.21722 D53 3.13421 0.00001 0.00000 -0.00074 -0.00074 3.13347 D54 -0.01635 0.00003 0.00000 -0.00008 -0.00008 -0.01643 D55 -0.00968 -0.00001 0.00000 -0.00091 -0.00091 -0.01059 D56 3.12294 0.00001 0.00000 -0.00025 -0.00025 3.12269 D57 -3.13534 -0.00001 0.00000 -0.00006 -0.00006 -3.13539 D58 0.00465 -0.00001 0.00000 -0.00015 -0.00015 0.00449 D59 0.00845 0.00000 0.00000 0.00011 0.00011 0.00856 D60 -3.13475 0.00001 0.00000 0.00001 0.00001 -3.13474 D61 0.00466 0.00000 0.00000 0.00076 0.00076 0.00542 D62 3.13934 0.00001 0.00000 0.00060 0.00060 3.13994 D63 -3.12808 -0.00002 0.00000 0.00011 0.00011 -3.12797 D64 0.00660 -0.00001 0.00000 -0.00005 -0.00005 0.00655 D65 0.00207 0.00000 0.00000 0.00022 0.00022 0.00229 D66 3.13865 0.00000 0.00000 -0.00047 -0.00047 3.13819 D67 -3.13270 -0.00000 0.00000 0.00037 0.00037 -3.13233 D68 0.00389 -0.00001 0.00000 -0.00032 -0.00032 0.00357 D69 -0.00330 -0.00001 0.00000 -0.00101 -0.00101 -0.00430 D70 3.13742 -0.00001 0.00000 -0.00025 -0.00025 3.13717 D71 -3.13989 -0.00001 0.00000 -0.00031 -0.00031 -3.14019 D72 0.00084 -0.00000 0.00000 0.00045 0.00045 0.00128 D73 3.13999 -0.00002 0.00000 0.00584 0.00584 -3.13736 D74 -0.00193 0.00008 0.00000 0.01209 0.01209 0.01017 D75 -0.00660 -0.00003 0.00000 0.00515 0.00515 -0.00145 D76 3.13466 0.00008 0.00000 0.01140 0.01140 -3.13712 D77 -0.00217 0.00000 0.00000 0.00083 0.00083 -0.00134 D78 3.14103 -0.00000 0.00000 0.00093 0.00093 -3.14122 D79 3.14030 0.00000 0.00000 0.00007 0.00007 3.14037 D80 0.00032 -0.00000 0.00000 0.00017 0.00017 0.00049 D81 -0.00757 -0.00001 0.00000 0.00129 0.00129 -0.00628 D82 3.13497 -0.00000 0.00000 0.00063 0.00063 3.13560 D83 3.13715 -0.00000 0.00000 0.00106 0.00106 3.13821 D84 -0.00349 0.00000 0.00000 0.00039 0.00039 -0.00310 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.291681 0.001800 NO RMS Displacement 0.038680 0.001200 NO Predicted change in Energy=-8.430618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.028996 -0.939259 -0.215486 2 8 0 -6.303273 0.038212 0.529595 3 6 0 -4.957141 0.128979 0.343484 4 6 0 -4.222065 -0.678374 -0.528687 5 6 0 -2.847170 -0.503810 -0.636533 6 6 0 -2.166217 0.466463 0.106329 7 6 0 -0.716410 0.664994 0.039873 8 6 0 0.169939 -0.299035 -0.388295 9 6 0 1.593273 -0.210135 -0.309535 10 6 0 2.288010 0.913402 0.218748 11 6 0 3.660035 0.947593 0.281749 12 6 0 4.410871 -0.141148 -0.187928 13 6 0 3.761878 -1.263731 -0.724463 14 6 0 2.389758 -1.289948 -0.781162 15 1 0 1.893950 -2.159698 -1.196239 16 1 0 4.347803 -2.095749 -1.087513 17 7 0 5.831913 -0.101490 -0.125363 18 8 0 6.484513 -1.072921 -0.550039 19 8 0 6.387345 0.901173 0.358459 20 1 0 4.171788 1.809801 0.684731 21 1 0 1.732479 1.770170 0.575353 22 1 0 -0.216117 -1.172926 -0.902530 23 1 0 -0.352758 1.453688 0.680580 24 6 0 -2.928991 1.271175 0.968156 25 6 0 -4.297049 1.108854 1.092184 26 1 0 -4.873459 1.732466 1.764698 27 1 0 -2.433113 2.037352 1.553222 28 1 0 -2.305198 -1.138239 -1.326654 29 1 0 -4.706257 -1.438318 -1.125358 30 1 0 -8.066487 -0.837609 0.093346 31 1 0 -6.948959 -0.755959 -1.289695 32 1 0 -6.678947 -1.949112 0.012054 33 8 0 -0.783570 2.326912 -1.430530 34 1 0 0.096821 2.179903 -1.798501 35 1 0 -0.035815 -1.344351 1.656789 36 8 0 -0.066775 -1.878527 2.470597 37 1 0 -1.005879 -1.973715 2.664186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427329 0.000000 3 C 2.397116 1.361965 0.000000 4 C 2.836374 2.442312 1.397440 0.000000 5 C 4.225465 3.687586 2.410981 1.390121 0.000000 6 C 5.072104 4.180644 2.821239 2.437295 1.398918 7 C 6.518250 5.643202 4.285241 3.797040 2.522651 8 C 7.229412 6.546658 5.196695 4.410590 3.034222 9 C 8.653553 7.944889 6.591612 5.838273 4.462142 10 C 9.509338 8.641339 7.288559 6.743403 5.395375 11 C 10.865672 10.007793 8.656192 8.088762 6.730047 12 C 11.467707 10.739642 9.386960 8.656345 7.280930 13 C 10.807742 10.226191 8.893899 8.007766 6.653175 14 C 9.442240 8.891056 7.566710 6.644845 5.297579 15 H 9.059267 8.660473 7.385542 6.328158 5.053064 16 H 11.468629 10.982453 9.673632 8.704245 7.382770 17 N 12.888482 12.153652 10.801695 10.078588 8.703428 18 O 13.518310 12.881293 11.539254 10.713866 9.349422 19 O 13.554143 12.721076 11.370745 10.762972 9.393628 20 H 11.568288 10.624948 9.288647 8.838561 7.507618 21 H 9.204883 8.220407 6.891899 6.532293 5.254792 22 H 6.851419 6.369561 5.071963 4.053635 2.727803 23 H 7.148516 6.118415 4.803002 4.580344 3.433465 24 C 4.805940 3.619159 2.410024 2.777286 2.394221 25 C 3.656269 2.342588 1.398723 2.413923 2.773318 26 H 3.963027 2.537783 2.144300 3.390587 3.856513 27 H 5.754188 4.474652 3.387634 3.861329 3.379937 28 H 4.856804 4.562270 3.380533 2.126642 1.082821 29 H 2.544021 2.733034 2.162605 1.080728 2.137395 30 H 1.087244 2.016507 3.265716 3.897674 5.280664 31 H 1.092671 2.087447 2.723552 2.832156 4.161114 32 H 1.092754 2.087687 2.718994 2.818412 4.146332 33 O 7.151891 6.288669 5.039516 4.654923 3.591917 34 H 7.938033 7.139193 5.859771 5.332443 4.149647 35 H 7.250799 6.516370 5.302350 4.769121 3.724185 36 O 7.521288 6.807003 5.698277 5.263316 4.390296 37 H 6.755779 6.055305 5.041771 4.713406 4.055333 6 7 8 9 10 6 C 0.000000 7 C 1.464846 0.000000 8 C 2.507641 1.377786 0.000000 9 C 3.842459 2.494509 1.428281 0.000000 10 C 4.478005 3.019974 2.514902 1.422701 0.000000 11 C 5.848715 4.392224 3.766140 2.441609 1.373896 12 C 6.611647 5.195264 4.248598 2.821065 2.404995 13 C 6.231059 4.935509 3.734391 2.446441 2.793177 14 C 4.962814 3.760874 2.462489 1.422257 2.421760 15 H 5.007830 4.039906 2.662152 2.162740 3.406084 16 H 7.100891 5.876986 4.601265 3.427569 3.873507 17 N 8.021617 6.595100 5.671518 4.244030 3.702387 18 O 8.811109 7.431126 6.363875 4.972572 4.706075 19 O 8.568311 7.114816 6.376071 4.966321 4.101733 20 H 6.504569 5.061710 4.649019 3.423076 2.137591 21 H 4.137568 2.739563 2.766181 2.173480 1.081589 22 H 2.740124 2.125175 1.084971 2.133660 3.446836 23 H 2.143131 1.079252 2.118429 2.745118 2.734749 24 C 1.404326 2.474810 3.729462 4.927236 5.282681 25 C 2.434136 3.758370 4.912020 6.196809 6.645607 26 H 3.417911 4.625536 5.847926 7.063623 7.372074 27 H 2.152307 2.668457 4.000509 4.973213 5.033199 28 H 2.155882 2.764651 2.776884 4.134488 5.262610 29 H 3.405443 4.658386 5.061473 6.469782 7.500465 30 H 6.042678 7.502288 8.268056 9.688499 10.502256 31 H 5.130090 6.529283 7.190272 8.615589 9.507038 32 H 5.119435 6.510467 7.056222 8.459142 9.415043 33 O 2.781173 2.220037 2.981783 3.652755 3.762012 34 H 3.418420 2.517123 2.852921 3.188835 3.236453 35 H 3.197121 2.667414 2.305946 2.794066 3.544795 36 O 3.936546 3.577702 3.274766 3.642586 4.290770 37 H 3.720684 3.732774 3.674880 4.325370 5.016504 11 12 13 14 15 11 C 0.000000 12 C 1.403463 0.000000 13 C 2.431622 1.403301 0.000000 14 C 2.783877 2.399285 1.373541 0.000000 15 H 3.867655 3.380255 2.124731 1.083780 0.000000 16 H 3.407321 2.152603 1.080449 2.139418 2.457093 17 N 2.446093 1.422971 2.448422 3.700127 4.570618 18 O 3.570997 2.302024 2.734881 4.107011 4.761504 19 O 2.728783 2.300308 3.571079 4.698984 5.654786 20 H 1.080597 2.150557 3.405944 3.864314 4.948082 21 H 2.116202 3.377798 3.874601 3.411227 4.313754 22 H 4.574240 4.794189 3.983014 2.611323 2.347843 23 H 4.064198 5.098036 5.127254 4.145554 4.650452 24 C 6.632581 7.563384 7.352444 6.156993 6.302084 25 C 7.999874 8.889829 8.595095 7.346908 7.365377 26 H 8.696878 9.670676 9.473234 8.268659 8.349486 27 H 6.319072 7.390371 7.379899 6.307167 6.625575 28 H 6.520864 6.884510 6.098180 4.728973 4.323567 29 H 8.812908 9.256536 8.479416 7.105906 6.639890 30 H 11.863126 12.499946 11.864258 10.502497 10.130215 31 H 10.859203 11.429682 10.737754 9.367785 8.954120 32 H 10.740492 11.238007 10.489186 9.127163 8.660190 33 O 4.957827 5.883672 5.835439 4.855241 5.230074 34 H 4.306103 5.156768 5.142452 4.281636 4.735454 35 H 4.561036 4.962228 4.483228 3.439473 3.539570 36 O 5.164022 5.489587 5.024437 4.117635 4.167636 37 H 5.998400 6.390152 5.892243 4.885520 4.831820 16 17 18 19 20 16 H 0.000000 17 N 2.665593 0.000000 18 O 2.429112 1.244955 0.000000 19 O 3.902833 1.244155 2.175283 0.000000 20 H 4.292454 2.658064 3.896593 2.416764 0.000000 21 H 4.954834 4.560645 5.650797 4.740250 2.442082 22 H 4.659956 6.191174 6.710641 7.035459 5.538030 23 H 6.149791 6.427930 7.392324 6.770378 4.538541 24 C 8.277300 8.934957 9.819051 9.343594 7.126817 25 C 9.473860 10.273423 11.122010 10.711570 8.507558 26 H 10.383739 11.024552 11.926095 11.378676 9.109820 27 H 8.368801 8.700745 9.675823 8.973229 6.665642 28 H 6.725804 8.290388 8.824195 9.086204 7.395132 29 H 9.077976 10.669589 11.211504 11.434287 9.625299 30 H 12.533633 13.919599 14.567118 14.560457 12.535307 31 H 11.377731 12.850475 13.457553 13.539553 11.582423 32 H 11.082408 12.647301 13.204557 13.378045 11.503060 33 O 6.782963 7.166953 8.072122 7.526967 5.412699 34 H 6.071042 6.394954 7.276134 6.771877 4.786311 35 H 5.226080 6.257077 6.889009 6.927122 5.347663 36 O 5.674138 6.685163 7.258968 7.337815 5.895635 37 H 6.538505 7.618544 8.200527 8.260818 6.711295 21 22 23 24 25 21 H 0.000000 22 H 3.826615 0.000000 23 H 2.111740 3.069855 0.000000 24 C 4.704529 4.102777 2.598652 0.000000 25 C 6.087664 5.083247 3.980673 1.383225 0.000000 26 H 6.712256 6.102970 4.657228 2.151331 1.083244 27 H 4.287163 4.609954 2.330246 1.084078 2.132820 28 H 5.327224 2.131981 3.815639 3.385343 3.855862 29 H 7.392167 4.503492 5.529743 3.857827 3.401915 30 H 10.151482 7.920386 8.068241 5.621933 4.358333 31 H 9.231852 6.756842 7.230103 5.036597 4.022873 32 H 9.214252 6.573211 7.214336 5.034535 4.023838 33 O 3.265582 3.584641 2.324845 3.386903 4.493582 34 H 2.911776 3.484559 2.622089 4.199490 5.367429 35 H 3.741204 2.571383 2.980345 3.960512 4.949253 36 O 4.488013 3.449372 3.793363 4.513339 5.359075 37 H 5.087092 3.739847 4.013522 4.135722 4.775482 26 27 28 29 30 26 H 0.000000 27 H 2.468394 0.000000 28 H 4.938965 4.288873 0.000000 29 H 4.293513 4.941888 2.428096 0.000000 30 H 4.426526 6.490882 5.941315 3.624533 0.000000 31 H 4.453008 6.023092 4.659616 2.349965 1.779983 32 H 4.459323 6.024467 4.645356 2.333693 1.779695 33 O 5.223988 3.421639 3.785950 5.445875 8.085622 34 H 6.131906 4.201778 4.123397 6.050966 8.906406 35 H 5.734217 4.146525 3.754133 5.437113 8.197123 36 O 6.053245 4.666394 4.469640 5.886380 8.410126 37 H 5.431670 4.399988 4.279376 5.323542 7.599484 31 32 33 34 35 31 H 0.000000 32 H 1.786357 0.000000 33 O 6.894632 7.424345 0.000000 34 H 7.649914 8.138667 0.965454 0.000000 35 H 7.537873 6.870378 4.854776 4.937305 0.000000 36 O 7.922399 7.054802 5.780857 5.892607 0.973954 37 H 7.241293 6.262437 5.942350 6.195488 1.533614 36 37 36 O 0.000000 37 H 0.963562 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.978342 -0.906175 -0.666934 2 8 0 -6.289204 -0.069481 0.261667 3 6 0 -4.938539 0.058524 0.142216 4 6 0 -4.165303 -0.581728 -0.829907 5 6 0 -2.789485 -0.384650 -0.856780 6 6 0 -2.144932 0.445130 0.066793 7 6 0 -0.695928 0.658979 0.087480 8 6 0 0.214947 -0.211929 -0.469404 9 6 0 1.633699 -0.131378 -0.325735 10 6 0 2.297731 0.886649 0.413698 11 6 0 3.666338 0.915817 0.530546 12 6 0 4.444559 -0.071337 -0.093637 13 6 0 3.826515 -1.086778 -0.839395 14 6 0 2.457510 -1.109188 -0.948663 15 1 0 1.985655 -1.896001 -1.525600 16 1 0 4.433501 -1.840392 -1.320023 17 7 0 5.862108 -0.036480 0.025477 18 8 0 6.539345 -0.916379 -0.537587 19 8 0 6.389754 0.869574 0.695235 20 1 0 4.154625 1.697378 1.094841 21 1 0 1.721072 1.665898 0.893354 22 1 0 -0.143782 -0.985094 -1.140741 23 1 0 -0.363006 1.326183 0.867729 24 6 0 -2.945465 1.084446 1.027289 25 6 0 -4.315138 0.896649 1.072454 26 1 0 -4.920979 1.391350 1.821884 27 1 0 -2.478251 1.739754 1.753587 28 1 0 -2.217339 -0.887110 -1.626642 29 1 0 -4.620507 -1.228827 -1.566130 30 1 0 -8.026853 -0.864540 -0.382347 31 1 0 -6.863495 -0.538824 -1.689575 32 1 0 -6.625415 -1.938542 -0.605518 33 8 0 -0.730566 2.550566 -1.074097 34 1 0 0.163464 2.473790 -1.430352 35 1 0 -0.049524 -1.597314 1.354919 36 8 0 -0.102605 -2.264781 2.062207 37 1 0 -1.046713 -2.396529 2.202764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9026217 0.0965311 0.0939817 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1528.2534365342 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.24D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999965 0.008411 -0.000270 -0.000265 Ang= 0.96 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= 26712768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 476. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1966 861. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2392 1799. Error on total polarization charges = 0.02512 SCF Done: E(RB3LYP) = -1012.42264858 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369246 -0.000574432 -0.000298707 2 8 0.000022839 0.000470621 0.000308716 3 6 0.000211824 -0.000050284 -0.000054050 4 6 -0.000073997 0.000132921 0.000025402 5 6 0.000088129 0.000101860 0.000017917 6 6 -0.000318816 -0.000159681 -0.000080885 7 6 -0.002098841 0.002253756 0.001131576 8 6 0.001844816 -0.002179945 -0.001103132 9 6 0.000589754 -0.000015025 -0.000085350 10 6 -0.000082547 -0.000138138 0.000013151 11 6 -0.000072095 -0.000019318 0.000047060 12 6 -0.000421931 0.000032060 -0.000299924 13 6 0.000272387 0.000084835 0.000037047 14 6 -0.000129739 0.000125538 -0.000022608 15 1 0.000000273 -0.000014800 -0.000005899 16 1 0.000036181 -0.000022572 -0.000012643 17 7 0.000301002 -0.000785248 0.000576833 18 8 -0.000383974 -0.000189623 -0.000394767 19 8 0.000407605 0.000903677 0.000088266 20 1 -0.000046595 -0.000029121 -0.000005642 21 1 -0.000031686 0.000013957 -0.000027998 22 1 0.000250279 -0.000067151 0.000152076 23 1 0.000194384 -0.000048289 0.000082043 24 6 -0.000096655 -0.000072197 -0.000046993 25 6 0.000054611 -0.000032186 0.000021845 26 1 -0.000009610 -0.000002805 0.000005000 27 1 0.000055994 0.000047253 0.000009317 28 1 -0.000081490 0.000016615 -0.000026988 29 1 -0.000002548 0.000000166 -0.000011668 30 1 0.000009306 0.000066346 0.000008921 31 1 0.000067224 0.000032362 -0.000009398 32 1 -0.000001183 0.000036800 0.000031069 33 8 -0.000096186 0.000248230 -0.000315447 34 1 0.000012709 -0.000025728 0.000175039 35 1 -0.000393345 -0.000962183 0.001113395 36 8 0.001176399 0.000782115 -0.001095198 37 1 -0.000885232 0.000039614 0.000052623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253756 RMS 0.000529124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003543119 RMS 0.000329133 Search for a saddle point. Step number 74 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 54 55 71 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 --- -0.06220 -0.00051 0.00032 0.00226 0.00330 Eigenvalues --- 0.00398 0.00494 0.00525 0.01023 0.01093 Eigenvalues --- 0.01205 0.01424 0.01529 0.01637 0.01692 Eigenvalues --- 0.01717 0.01735 0.01868 0.02040 0.02101 Eigenvalues --- 0.02109 0.02205 0.02249 0.02348 0.02487 Eigenvalues --- 0.02600 0.02642 0.02680 0.02711 0.02726 Eigenvalues --- 0.02873 0.03841 0.04702 0.05408 0.06267 Eigenvalues --- 0.07103 0.07741 0.08412 0.08494 0.09370 Eigenvalues --- 0.10402 0.10651 0.10873 0.11129 0.11225 Eigenvalues --- 0.11530 0.11768 0.11852 0.12059 0.12614 Eigenvalues --- 0.13176 0.13957 0.14787 0.15492 0.15627 Eigenvalues --- 0.16340 0.16755 0.17082 0.17353 0.17995 Eigenvalues --- 0.18852 0.19181 0.19326 0.19836 0.21567 Eigenvalues --- 0.23166 0.24011 0.26818 0.27313 0.27870 Eigenvalues --- 0.28815 0.29478 0.29499 0.32162 0.32981 Eigenvalues --- 0.33140 0.33483 0.33660 0.33862 0.33883 Eigenvalues --- 0.34663 0.34754 0.34908 0.35032 0.35174 Eigenvalues --- 0.35722 0.35917 0.36064 0.36715 0.38104 Eigenvalues --- 0.39005 0.39466 0.40547 0.41374 0.42104 Eigenvalues --- 0.42948 0.43157 0.43509 0.43573 0.44886 Eigenvalues --- 0.45794 0.47062 0.48143 0.48760 0.54163 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84666 0.19555 0.18429 -0.15191 -0.12270 D36 D23 R14 D24 D26 1 -0.12062 0.12057 0.11932 -0.10247 0.10035 RFO step: Lambda0=3.032244778D-07 Lambda=-5.20187356D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04939816 RMS(Int)= 0.02551594 Iteration 2 RMS(Cart)= 0.02454680 RMS(Int)= 0.00249625 Iteration 3 RMS(Cart)= 0.00250380 RMS(Int)= 0.00001270 Iteration 4 RMS(Cart)= 0.00001312 RMS(Int)= 0.00001028 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69726 0.00060 0.00000 0.00972 0.00972 2.70699 R2 2.05459 0.00000 0.00000 -0.00003 -0.00003 2.05457 R3 2.06485 0.00001 0.00000 -0.00028 -0.00028 2.06456 R4 2.06501 -0.00002 0.00000 -0.00027 -0.00027 2.06474 R5 2.57374 0.00027 0.00000 0.00167 0.00167 2.57541 R6 2.64078 -0.00004 0.00000 -0.00067 -0.00068 2.64010 R7 2.64320 -0.00005 0.00000 0.00045 0.00045 2.64365 R8 2.62695 0.00012 0.00000 0.00070 0.00070 2.62764 R9 2.04228 0.00001 0.00000 -0.00002 -0.00002 2.04226 R10 2.64357 -0.00003 0.00000 -0.00083 -0.00083 2.64274 R11 2.04624 -0.00003 0.00000 -0.00051 -0.00051 2.04572 R12 2.76816 0.00044 0.00000 -0.00154 -0.00154 2.76662 R13 2.65379 0.00000 0.00000 0.00075 0.00076 2.65455 R14 2.60364 0.00354 0.00000 0.01187 0.01187 2.61551 R15 2.03949 0.00008 0.00000 -0.00004 -0.00004 2.03945 R16 4.19526 0.00026 0.00000 -0.02148 -0.02148 4.17378 R17 2.69906 0.00043 0.00000 0.00443 0.00443 2.70349 R18 2.05030 -0.00011 0.00000 -0.00074 -0.00074 2.04956 R19 4.35761 0.00014 0.00000 -0.03168 -0.03168 4.32593 R20 2.68851 -0.00013 0.00000 0.00122 0.00122 2.68973 R21 2.68768 -0.00011 0.00000 0.00054 0.00054 2.68821 R22 2.59629 0.00003 0.00000 -0.00046 -0.00046 2.59583 R23 2.04391 0.00002 0.00000 0.00013 0.00013 2.04404 R24 2.65216 0.00005 0.00000 0.00068 0.00068 2.65284 R25 2.04203 -0.00005 0.00000 -0.00006 -0.00006 2.04198 R26 2.65185 -0.00018 0.00000 -0.00028 -0.00028 2.65157 R27 2.68903 0.00033 0.00000 -0.00032 -0.00032 2.68871 R28 2.59562 0.00006 0.00000 -0.00008 -0.00008 2.59553 R29 2.04175 0.00004 0.00000 0.00019 0.00019 2.04194 R30 2.04805 0.00001 0.00000 0.00010 0.00010 2.04815 R31 2.35262 0.00008 0.00000 -0.00085 -0.00085 2.35178 R32 2.35111 0.00095 0.00000 0.00279 0.00279 2.35390 R33 2.61392 -0.00004 0.00000 -0.00089 -0.00089 2.61302 R34 2.04861 0.00006 0.00000 0.00010 0.00010 2.04871 R35 2.04703 0.00001 0.00000 0.00002 0.00002 2.04706 R36 1.82444 -0.00005 0.00000 0.00111 0.00111 1.82556 R37 1.84051 -0.00133 0.00000 -0.00555 -0.00555 1.83495 R38 1.82087 0.00087 0.00000 0.00375 0.00375 1.82462 A1 1.84718 -0.00006 0.00000 -0.00030 -0.00030 1.84688 A2 1.94021 -0.00007 0.00000 -0.00115 -0.00115 1.93906 A3 1.94046 -0.00003 0.00000 -0.00188 -0.00188 1.93858 A4 1.91077 0.00006 0.00000 0.00048 0.00047 1.91125 A5 1.91021 0.00005 0.00000 0.00170 0.00170 1.91191 A6 1.91375 0.00005 0.00000 0.00116 0.00116 1.91491 A7 2.06786 0.00002 0.00000 0.00044 0.00044 2.06830 A8 2.17327 0.00009 0.00000 0.00049 0.00049 2.17376 A9 2.02637 -0.00001 0.00000 -0.00047 -0.00047 2.02591 A10 2.08354 -0.00007 0.00000 -0.00002 -0.00002 2.08351 A11 2.08993 0.00007 0.00000 0.00034 0.00034 2.09027 A12 2.11199 -0.00003 0.00000 0.00016 0.00016 2.11215 A13 2.08126 -0.00004 0.00000 -0.00050 -0.00050 2.08076 A14 2.12626 -0.00002 0.00000 -0.00026 -0.00026 2.12601 A15 2.06111 -0.00006 0.00000 -0.00189 -0.00190 2.05922 A16 2.09576 0.00008 0.00000 0.00219 0.00219 2.09794 A17 2.15518 0.00038 0.00000 0.00273 0.00273 2.15791 A18 2.04759 -0.00010 0.00000 -0.00023 -0.00023 2.04736 A19 2.08032 -0.00028 0.00000 -0.00243 -0.00243 2.07789 A20 2.16034 0.00034 0.00000 0.00655 0.00654 2.16687 A21 1.98843 -0.00005 0.00000 -0.00373 -0.00374 1.98469 A22 1.67254 -0.00017 0.00000 -0.00350 -0.00354 1.66900 A23 2.07036 -0.00028 0.00000 -0.00563 -0.00563 2.06473 A24 1.91497 0.00001 0.00000 0.00747 0.00747 1.92244 A25 1.42663 0.00007 0.00000 0.00117 0.00118 1.42781 A26 2.19001 -0.00002 0.00000 -0.00192 -0.00194 2.18807 A27 2.07368 0.00019 0.00000 0.00546 0.00546 2.07914 A28 1.55497 -0.00005 0.00000 0.01502 0.01501 1.56997 A29 2.01624 -0.00016 0.00000 -0.00411 -0.00411 2.01212 A30 1.63908 0.00009 0.00000 -0.00470 -0.00469 1.63439 A31 1.59427 -0.00005 0.00000 -0.00437 -0.00441 1.58986 A32 2.16068 -0.00007 0.00000 0.00125 0.00125 2.16193 A33 2.08579 0.00004 0.00000 -0.00083 -0.00083 2.08496 A34 2.03671 0.00003 0.00000 -0.00043 -0.00043 2.03628 A35 2.12273 0.00001 0.00000 0.00034 0.00034 2.12307 A36 2.09114 -0.00003 0.00000 0.00066 0.00066 2.09180 A37 2.06928 0.00002 0.00000 -0.00098 -0.00098 2.06830 A38 2.09394 -0.00005 0.00000 -0.00022 -0.00022 2.09373 A39 2.10586 -0.00001 0.00000 -0.00028 -0.00028 2.10558 A40 2.08336 0.00005 0.00000 0.00050 0.00050 2.08386 A41 2.09567 0.00001 0.00000 -0.00001 -0.00001 2.09566 A42 2.09201 0.00050 0.00000 0.00498 0.00498 2.09699 A43 2.09550 -0.00051 0.00000 -0.00497 -0.00497 2.09053 A44 2.08639 0.00000 0.00000 0.00044 0.00044 2.08683 A45 2.08713 -0.00002 0.00000 -0.00055 -0.00055 2.08658 A46 2.10967 0.00002 0.00000 0.00011 0.00011 2.10978 A47 2.13088 -0.00001 0.00000 -0.00012 -0.00012 2.13076 A48 2.07156 0.00001 0.00000 -0.00013 -0.00013 2.07143 A49 2.08075 -0.00000 0.00000 0.00025 0.00025 2.08100 A50 2.07915 -0.00077 0.00000 -0.00540 -0.00545 2.07370 A51 2.07760 0.00036 0.00000 0.00373 0.00368 2.08128 A52 2.12642 0.00042 0.00000 0.00177 0.00172 2.12813 A53 2.12350 0.00011 0.00000 0.00056 0.00056 2.12405 A54 2.08030 -0.00009 0.00000 -0.00133 -0.00133 2.07896 A55 2.07939 -0.00002 0.00000 0.00078 0.00078 2.08017 A56 2.09551 0.00001 0.00000 -0.00038 -0.00038 2.09513 A57 2.07658 -0.00001 0.00000 -0.00014 -0.00014 2.07645 A58 2.11109 0.00000 0.00000 0.00051 0.00051 2.11161 A59 1.68189 -0.00024 0.00000 0.00884 0.00884 1.69073 A60 1.82661 -0.00031 0.00000 -0.00437 -0.00437 1.82224 A61 3.18997 0.00018 0.00000 -0.01874 -0.01873 3.17123 A62 3.02691 0.00024 0.00000 0.00325 0.00325 3.03016 D1 3.13519 0.00007 0.00000 0.02674 0.02674 -3.12125 D2 -1.07481 0.00006 0.00000 0.02652 0.02652 -1.04829 D3 1.06256 0.00006 0.00000 0.02588 0.02588 1.08844 D4 -0.00614 0.00014 0.00000 -0.00100 -0.00100 -0.00714 D5 3.13479 0.00013 0.00000 0.00019 0.00019 3.13498 D6 -3.13633 -0.00000 0.00000 -0.00093 -0.00093 -3.13726 D7 0.00765 -0.00000 0.00000 -0.00267 -0.00267 0.00497 D8 0.00594 0.00001 0.00000 -0.00215 -0.00215 0.00379 D9 -3.13327 0.00002 0.00000 -0.00389 -0.00389 -3.13716 D10 3.14025 0.00000 0.00000 0.00014 0.00014 3.14038 D11 -0.00162 0.00000 0.00000 -0.00068 -0.00068 -0.00230 D12 -0.00197 -0.00001 0.00000 0.00126 0.00126 -0.00071 D13 3.13935 -0.00001 0.00000 0.00044 0.00044 3.13979 D14 -0.00184 0.00000 0.00000 0.00172 0.00173 -0.00012 D15 -3.13264 0.00001 0.00000 -0.00246 -0.00245 -3.13509 D16 3.13741 0.00000 0.00000 0.00344 0.00344 3.14085 D17 0.00661 0.00001 0.00000 -0.00074 -0.00074 0.00587 D18 3.12098 0.00000 0.00000 0.00540 0.00540 3.12638 D19 -0.00605 -0.00002 0.00000 -0.00036 -0.00036 -0.00641 D20 -0.03162 -0.00001 0.00000 0.00964 0.00965 -0.02197 D21 3.12454 -0.00003 0.00000 0.00388 0.00388 3.12842 D22 -0.37963 -0.00006 0.00000 0.04229 0.04229 -0.33734 D23 -3.13766 -0.00002 0.00000 0.05180 0.05181 -3.08585 D24 1.68766 -0.00002 0.00000 0.05225 0.05224 1.73990 D25 2.74714 -0.00004 0.00000 0.04817 0.04817 2.79531 D26 -0.01089 0.00001 0.00000 0.05768 0.05769 0.04680 D27 -1.46875 0.00000 0.00000 0.05812 0.05812 -1.41064 D28 0.01013 0.00002 0.00000 -0.00056 -0.00056 0.00958 D29 -3.13436 0.00002 0.00000 0.00105 0.00104 -3.13331 D30 -3.11755 -0.00001 0.00000 -0.00610 -0.00609 -3.12364 D31 0.02115 -0.00000 0.00000 -0.00450 -0.00449 0.01666 D32 -2.99440 -0.00005 0.00000 -0.00674 -0.00673 -3.00113 D33 0.23786 -0.00005 0.00000 0.00136 0.00139 0.23925 D34 -1.35102 0.00002 0.00000 -0.00188 -0.00188 -1.35291 D35 -0.25310 -0.00004 0.00000 -0.01612 -0.01611 -0.26921 D36 2.97916 -0.00005 0.00000 -0.00801 -0.00798 2.97118 D37 1.39027 0.00003 0.00000 -0.01125 -0.01126 1.37902 D38 1.33945 -0.00006 0.00000 -0.01267 -0.01269 1.32676 D39 -1.71148 -0.00006 0.00000 -0.00457 -0.00457 -1.71604 D40 2.98283 0.00002 0.00000 -0.00780 -0.00784 2.97498 D41 -2.68617 -0.00017 0.00000 -0.16281 -0.16281 -2.84898 D42 -0.43346 0.00013 0.00000 -0.15407 -0.15408 -0.58754 D43 1.61780 -0.00014 0.00000 -0.15950 -0.15949 1.45831 D44 -0.01211 0.00002 0.00000 0.01506 0.01505 0.00293 D45 3.13202 0.00003 0.00000 0.01778 0.01776 -3.13340 D46 3.04146 0.00004 0.00000 0.00763 0.00764 3.04910 D47 -0.09760 0.00004 0.00000 0.01035 0.01035 -0.08724 D48 -1.61217 0.00001 0.00000 0.00010 0.00011 -1.61206 D49 1.53196 0.00002 0.00000 0.00282 0.00282 1.53478 D50 0.85656 0.00004 0.00000 -0.39336 -0.39338 0.46318 D51 3.04906 0.00002 0.00000 -0.39432 -0.39431 2.65475 D52 -1.21722 -0.00014 0.00000 -0.39879 -0.39878 -1.61600 D53 3.13347 0.00000 0.00000 0.00229 0.00229 3.13576 D54 -0.01643 -0.00001 0.00000 0.00387 0.00387 -0.01256 D55 -0.01059 -0.00001 0.00000 -0.00036 -0.00036 -0.01095 D56 3.12269 -0.00002 0.00000 0.00122 0.00122 3.12391 D57 -3.13539 -0.00000 0.00000 -0.00177 -0.00177 -3.13716 D58 0.00449 -0.00001 0.00000 -0.00186 -0.00186 0.00263 D59 0.00856 0.00000 0.00000 0.00076 0.00076 0.00931 D60 -3.13474 -0.00000 0.00000 0.00066 0.00066 -3.13408 D61 0.00542 0.00001 0.00000 0.00025 0.00025 0.00567 D62 3.13994 -0.00000 0.00000 0.00048 0.00049 3.14043 D63 -3.12797 0.00002 0.00000 -0.00131 -0.00131 -3.12928 D64 0.00655 0.00001 0.00000 -0.00108 -0.00108 0.00547 D65 0.00229 -0.00001 0.00000 -0.00051 -0.00051 0.00178 D66 3.13819 -0.00001 0.00000 0.00107 0.00108 3.13927 D67 -3.13233 0.00000 0.00000 -0.00074 -0.00074 -3.13307 D68 0.00357 0.00000 0.00000 0.00085 0.00085 0.00442 D69 -0.00430 0.00000 0.00000 0.00090 0.00090 -0.00341 D70 3.13717 0.00000 0.00000 -0.00022 -0.00022 3.13695 D71 -3.14019 0.00000 0.00000 -0.00072 -0.00072 -3.14091 D72 0.00128 -0.00000 0.00000 -0.00184 -0.00184 -0.00055 D73 -3.13736 0.00028 0.00000 0.00631 0.00631 -3.13105 D74 0.01017 -0.00033 0.00000 -0.01228 -0.01228 -0.00211 D75 -0.00145 0.00028 0.00000 0.00791 0.00791 0.00645 D76 -3.13712 -0.00033 0.00000 -0.01068 -0.01068 3.13539 D77 -0.00134 -0.00000 0.00000 -0.00104 -0.00104 -0.00238 D78 -3.14122 0.00000 0.00000 -0.00094 -0.00094 3.14102 D79 3.14037 -0.00000 0.00000 0.00009 0.00010 3.14046 D80 0.00049 0.00000 0.00000 0.00019 0.00019 0.00068 D81 -0.00628 -0.00001 0.00000 0.00011 0.00011 -0.00617 D82 3.13560 -0.00000 0.00000 0.00094 0.00094 3.13654 D83 3.13821 -0.00001 0.00000 -0.00149 -0.00149 3.13672 D84 -0.00310 -0.00001 0.00000 -0.00066 -0.00066 -0.00376 Item Value Threshold Converged? Maximum Force 0.003543 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.400151 0.001800 NO RMS Displacement 0.061058 0.001200 NO Predicted change in Energy=-2.431654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.047652 -0.936908 -0.223141 2 8 0 -6.318869 0.062848 0.498904 3 6 0 -4.969314 0.137175 0.324163 4 6 0 -4.231061 -0.704682 -0.511360 5 6 0 -2.853579 -0.543260 -0.611094 6 6 0 -2.173492 0.446245 0.105915 7 6 0 -0.723582 0.639838 0.045324 8 6 0 0.171034 -0.321256 -0.392407 9 6 0 1.596069 -0.224076 -0.311636 10 6 0 2.284947 0.891657 0.241985 11 6 0 3.656606 0.934000 0.302650 12 6 0 4.413837 -0.138149 -0.195165 13 6 0 3.771183 -1.252001 -0.756557 14 6 0 2.399213 -1.286591 -0.811283 15 1 0 1.908447 -2.149372 -1.246539 16 1 0 4.362385 -2.070645 -1.141116 17 7 0 5.834857 -0.097218 -0.136925 18 8 0 6.481854 -1.056196 -0.595788 19 8 0 6.395268 0.899340 0.357450 20 1 0 4.163009 1.789816 0.725452 21 1 0 1.725140 1.735614 0.621900 22 1 0 -0.204817 -1.190786 -0.920577 23 1 0 -0.361139 1.413980 0.704170 24 6 0 -2.939718 1.284605 0.932538 25 6 0 -4.309748 1.136766 1.047270 26 1 0 -4.888799 1.786906 1.691832 27 1 0 -2.443392 2.066782 1.495746 28 1 0 -2.310817 -1.207361 -1.271618 29 1 0 -4.713938 -1.482896 -1.085088 30 1 0 -8.090811 -0.798604 0.050281 31 1 0 -6.932671 -0.805373 -1.301602 32 1 0 -6.725031 -1.941047 0.062200 33 8 0 -0.789461 2.324126 -1.381932 34 1 0 0.138651 2.287044 -1.647395 35 1 0 -0.014835 -1.405811 1.614966 36 8 0 -0.056757 -1.955466 2.414336 37 1 0 -0.923289 -1.761964 2.793760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432475 0.000000 3 C 2.402641 1.362849 0.000000 4 C 2.840807 2.443088 1.397082 0.000000 5 C 4.230333 3.688862 2.411231 1.390490 0.000000 6 C 5.077285 4.181576 2.821308 2.437058 1.398478 7 C 6.523194 5.643216 4.284468 3.797372 2.523389 8 C 7.246869 6.562074 5.210261 4.420363 3.040624 9 C 8.673516 7.961504 6.605982 5.850326 4.471121 10 C 9.521418 8.647461 7.293854 6.750866 5.402886 11 C 10.879242 10.015364 8.662673 8.097110 6.737932 12 C 11.489323 10.757003 9.401544 8.669210 7.290572 13 C 10.836559 10.252520 8.915944 8.024686 6.664154 14 C 9.471613 8.918662 7.590227 6.662515 5.308902 15 H 9.095555 8.696506 7.416131 6.349895 5.065597 16 H 11.502912 11.015019 9.700625 8.724091 7.394860 17 N 12.910134 12.171399 10.816546 10.091180 8.712790 18 O 13.535163 12.896089 11.549879 10.719013 9.349526 19 O 13.580169 12.742410 11.390160 10.781771 9.410650 20 H 11.576432 10.625606 9.289327 8.843791 7.514127 21 H 9.209687 8.217016 6.889076 6.535721 5.261008 22 H 6.882969 6.400637 5.100323 4.076076 2.744268 23 H 7.148149 6.112466 4.796865 4.576302 3.431175 24 C 4.811012 3.619308 2.409560 2.776630 2.394016 25 C 3.661992 2.343197 1.398962 2.413804 2.773642 26 H 3.968240 2.537824 2.144438 3.390381 3.856847 27 H 5.759856 4.475352 3.387666 3.860732 3.379253 28 H 4.859018 4.562090 3.379631 2.125563 1.082549 29 H 2.547014 2.733891 2.162368 1.080718 2.137410 30 H 1.087229 2.020678 3.270235 3.901530 5.285000 31 H 1.092521 2.091024 2.717770 2.816614 4.145419 32 H 1.092611 2.090758 2.733161 2.842086 4.170764 33 O 7.151370 6.263009 5.016442 4.666496 3.616169 34 H 8.004082 7.159135 5.882201 5.416215 4.247114 35 H 7.284163 6.568364 5.347322 4.773825 3.709152 36 O 7.540979 6.852483 5.734213 5.248712 4.355430 37 H 6.876789 6.140731 5.106463 4.794061 4.099304 6 7 8 9 10 6 C 0.000000 7 C 1.464032 0.000000 8 C 2.516781 1.384070 0.000000 9 C 3.851399 2.500910 1.430626 0.000000 10 C 4.482699 3.025448 2.518380 1.423344 0.000000 11 C 5.853773 4.397590 3.769348 2.442191 1.373653 12 C 6.620051 5.201555 4.251330 2.821483 2.404948 13 C 6.242361 4.942164 3.736303 2.446570 2.793072 14 C 4.975300 3.767858 2.464165 1.422542 2.422229 15 H 5.022807 4.046749 2.662734 2.162959 3.406657 16 H 7.113896 5.883997 4.603080 3.427879 3.873493 17 N 8.030441 6.602242 5.674007 4.244283 3.704499 18 O 8.812760 7.430065 6.356724 4.964278 4.702130 19 O 8.584417 7.130413 6.386957 4.974138 4.111950 20 H 6.506939 5.065945 4.652107 3.423520 2.137182 21 H 4.138604 2.743976 2.770339 2.174519 1.081658 22 H 2.758485 2.133838 1.084578 2.132728 3.447759 23 H 2.139870 1.079231 2.120550 2.746953 2.736459 24 C 1.404726 2.472677 3.743134 4.939377 5.284732 25 C 2.434452 3.756517 4.927059 6.211054 6.648200 26 H 3.418390 4.623395 5.864325 7.078944 7.373341 27 H 2.151887 2.664140 4.012864 4.983162 5.030907 28 H 2.156587 2.768717 2.778089 4.141518 5.274269 29 H 3.404987 4.659052 5.068744 6.480667 7.508929 30 H 6.047099 7.506344 8.287456 9.710650 10.514280 31 H 5.118342 6.515798 7.177996 8.605658 9.498792 32 H 5.139803 6.532888 7.098317 8.504613 9.446493 33 O 2.766888 2.208670 2.983246 3.650975 3.760460 34 H 3.436371 2.514365 2.894697 3.195941 3.181736 35 H 3.219806 2.674095 2.289182 2.775483 3.528801 36 O 3.946846 3.576658 3.255816 3.627736 4.278878 37 H 3.696445 3.655467 3.663993 4.284362 4.883241 11 12 13 14 15 11 C 0.000000 12 C 1.403824 0.000000 13 C 2.431799 1.403150 0.000000 14 C 2.784404 2.399423 1.373497 0.000000 15 H 3.868234 3.380442 2.124887 1.083832 0.000000 16 H 3.407415 2.152211 1.080548 2.139527 2.457463 17 N 2.449779 1.422802 2.444630 3.697704 4.567196 18 O 3.570728 2.297826 2.722484 4.094811 4.747058 19 O 2.739430 2.303874 3.571428 4.702412 5.656765 20 H 1.080568 2.151163 3.406249 3.864817 4.948637 21 H 2.115436 3.377526 3.874569 3.412054 4.314833 22 H 4.574012 4.792310 3.979852 2.608083 2.343293 23 H 4.066187 5.100814 5.130036 4.148400 4.653361 24 C 6.635599 7.574346 7.370455 6.177066 6.328134 25 C 8.003647 8.903369 8.617508 7.371366 7.397716 26 H 8.699496 9.685331 9.498676 8.296209 8.386349 27 H 6.317962 7.398817 7.396495 6.326003 6.650908 28 H 6.532525 6.893688 6.103934 4.733135 4.323216 29 H 8.822313 9.269120 8.494617 7.121125 6.657795 30 H 11.877181 12.524483 11.898045 10.536652 10.173076 31 H 10.850430 11.419835 10.727024 9.357139 8.942859 32 H 10.775068 11.286764 10.550623 9.189293 8.734594 33 O 4.953562 5.877544 5.829172 4.850830 5.225823 34 H 4.243749 5.125207 5.149147 4.310462 4.793188 35 H 4.547128 4.949412 4.470091 3.424693 3.527053 36 O 5.157257 5.486196 5.020214 4.108990 4.159523 37 H 5.869353 6.328931 5.907866 4.925580 4.949023 16 17 18 19 20 16 H 0.000000 17 N 2.659133 0.000000 18 O 2.412185 1.244507 0.000000 19 O 3.898605 1.245631 2.177218 0.000000 20 H 4.292667 2.664521 3.901603 2.431328 0.000000 21 H 4.954886 4.563428 5.648301 4.751778 2.440670 22 H 4.656406 6.187702 6.695907 7.040106 5.538168 23 H 6.152997 6.432848 7.390414 6.784844 4.539782 24 C 8.299304 8.946863 9.827570 9.360615 7.123682 25 C 9.501705 10.287762 11.134064 10.729846 8.503979 26 H 10.415887 11.040429 11.941867 11.397303 9.103248 27 H 8.389871 8.710793 9.684395 8.987800 6.656921 28 H 6.730075 8.298913 8.819901 9.104283 7.408224 29 H 9.095505 10.681582 11.214599 11.452965 9.632699 30 H 12.574562 13.944577 14.589254 14.588484 12.542403 31 H 11.366836 12.840083 13.435422 13.538554 11.574025 32 H 11.153275 12.696068 13.252837 13.427479 11.528601 33 O 6.775951 7.162021 8.057085 7.528333 5.408651 34 H 6.089802 6.357121 7.247023 6.714937 4.698201 35 H 5.215174 6.245033 6.871435 6.927083 5.334571 36 O 5.673035 6.683796 7.254168 7.349103 5.889473 37 H 6.596733 7.552009 8.174551 8.159622 6.539379 21 22 23 24 25 21 H 0.000000 22 H 3.829854 0.000000 23 H 2.112528 3.073930 0.000000 24 C 4.696892 4.128108 2.591902 0.000000 25 C 6.079426 5.112766 3.973170 1.382752 0.000000 26 H 6.700117 6.134413 4.649113 2.151221 1.083256 27 H 4.271994 4.632665 2.321319 1.084133 2.132920 28 H 5.341859 2.135121 3.817907 3.385811 3.855891 29 H 7.398265 4.521566 5.526318 3.857166 3.401903 30 H 10.153911 7.955205 8.066655 5.626002 4.363036 31 H 9.225733 6.749648 7.220365 5.030215 4.021047 32 H 9.232360 6.636410 7.222703 5.048852 4.034462 33 O 3.268777 3.592946 2.315954 3.325805 4.438836 34 H 2.823246 3.569528 2.557711 4.139722 5.326595 35 H 3.725889 2.551727 2.983404 4.032244 5.023272 36 O 4.473483 3.424662 3.790842 4.583148 5.433112 37 H 4.895325 3.826062 3.843049 4.100209 4.787585 26 27 28 29 30 26 H 0.000000 27 H 2.469169 0.000000 28 H 4.938994 4.289044 0.000000 29 H 4.293421 4.941285 2.426047 0.000000 30 H 4.430850 6.495626 5.943302 3.627753 0.000000 31 H 4.456228 6.018975 4.639400 2.329956 1.780147 32 H 4.463751 6.037398 4.669331 2.360226 1.780639 33 O 5.151815 3.329076 3.846829 5.475678 8.069225 34 H 6.056057 4.073671 4.283920 6.170596 8.951390 35 H 5.827082 4.239223 3.693682 5.420129 8.248535 36 O 6.154347 4.766373 4.384827 5.844538 8.454178 37 H 5.434519 4.319126 4.331295 5.430687 7.734863 31 32 33 34 35 31 H 0.000000 32 H 1.786848 0.000000 33 O 6.894871 7.450383 0.000000 34 H 7.725685 8.240728 0.966042 0.000000 35 H 7.531491 6.908277 4.847048 4.929882 0.000000 36 O 7.899943 7.070971 5.767444 5.876626 0.971015 37 H 7.334830 6.415114 5.843838 6.102954 1.530258 36 37 36 O 0.000000 37 H 0.965549 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.994398 -0.924113 -0.634754 2 8 0 -6.302010 -0.029966 0.244497 3 6 0 -4.948180 0.076494 0.129745 4 6 0 -4.172367 -0.636218 -0.787857 5 6 0 -2.794172 -0.453773 -0.815294 6 6 0 -2.150161 0.430617 0.055824 7 6 0 -0.701286 0.639931 0.074163 8 6 0 0.218503 -0.245220 -0.460763 9 6 0 1.638758 -0.151206 -0.316790 10 6 0 2.295735 0.880972 0.410464 11 6 0 3.663953 0.923142 0.525031 12 6 0 4.449746 -0.064489 -0.089651 13 6 0 3.839208 -1.093431 -0.822695 14 6 0 2.470390 -1.128752 -0.930319 15 1 0 2.004510 -1.925662 -1.498282 16 1 0 4.452363 -1.846839 -1.295981 17 7 0 5.867391 -0.023068 0.024071 18 8 0 6.540421 -0.904749 -0.540258 19 8 0 6.399348 0.898528 0.671588 20 1 0 4.145964 1.714986 1.080256 21 1 0 1.713830 1.660292 0.883782 22 1 0 -0.129280 -1.035154 -1.117543 23 1 0 -0.370309 1.317140 0.846550 24 6 0 -2.953585 1.140927 0.963142 25 6 0 -4.324999 0.969893 1.007570 26 1 0 -4.933027 1.520337 1.715211 27 1 0 -2.485627 1.840249 1.646742 28 1 0 -2.221706 -1.016050 -1.541957 29 1 0 -4.626568 -1.330065 -1.480841 30 1 0 -8.047792 -0.831807 -0.381950 31 1 0 -6.844035 -0.643062 -1.679743 32 1 0 -6.670511 -1.956126 -0.480335 33 8 0 -0.737111 2.505987 -1.106843 34 1 0 0.199904 2.512081 -1.341797 35 1 0 -0.023838 -1.599708 1.368714 36 8 0 -0.086949 -2.255503 2.082030 37 1 0 -0.968079 -2.122170 2.453671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9074841 0.0963373 0.0936652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.7214401344 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.11D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.47D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999915 0.013047 -0.000081 -0.000265 Ang= 1.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1245 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 4.73D-15 for 1384 1277. Error on total polarization charges = 0.02510 SCF Done: E(RB3LYP) = -1012.42254518 A.U. after 14 cycles NFock= 14 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 0.001186547 0.001143869 0.000689231 2 8 -0.000805697 -0.001090604 -0.001076731 3 6 -0.000621331 -0.000423962 0.000003982 4 6 -0.000104211 0.000051693 0.000020064 5 6 -0.000090717 0.000017654 -0.000068964 6 6 -0.000377638 -0.000078648 -0.000237513 7 6 0.001441954 -0.000202657 0.000177948 8 6 0.001320409 0.000861640 0.000251883 9 6 -0.001617249 0.000179493 -0.000116949 10 6 -0.000330068 -0.000227130 -0.000056653 11 6 0.000462928 -0.000230966 0.000019667 12 6 -0.000072019 0.000002479 0.000580392 13 6 -0.000472648 -0.000211348 -0.000045832 14 6 -0.000058610 0.000096520 0.000169763 15 1 0.000023950 0.000014807 -0.000019516 16 1 -0.000110508 0.000073362 0.000044238 17 7 -0.000311304 0.001340100 -0.001711200 18 8 0.001083344 -0.000542003 0.000602770 19 8 -0.000553731 -0.000630047 0.000480095 20 1 0.000067556 0.000030182 0.000039655 21 1 -0.000081998 0.000005593 -0.000053257 22 1 -0.000369794 0.000177771 -0.000213234 23 1 0.000280111 0.000106548 -0.000020766 24 6 -0.000029148 -0.000300910 0.000262550 25 6 0.000010337 0.000028101 0.000016453 26 1 0.000017484 -0.000003725 0.000019253 27 1 -0.000080302 -0.000035083 -0.000027384 28 1 0.000190573 -0.000008720 -0.000087445 29 1 -0.000055212 -0.000029961 0.000000890 30 1 0.000177064 0.000137802 0.000184454 31 1 -0.000005110 0.000096793 0.000112250 32 1 0.000121249 0.000107761 0.000004794 33 8 0.000368656 -0.000228540 -0.000234974 34 1 -0.000448394 -0.000004298 0.000021431 35 1 -0.000027217 0.000765923 -0.001448143 36 8 -0.001065807 -0.000614185 0.001998947 37 1 0.000936553 -0.000375305 -0.000282148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001998947 RMS 0.000548957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002289027 RMS 0.000410347 Search for a saddle point. Step number 75 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 53 54 69 70 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 --- -0.06178 0.00001 0.00023 0.00238 0.00333 Eigenvalues --- 0.00384 0.00447 0.00530 0.01079 0.01116 Eigenvalues --- 0.01191 0.01425 0.01528 0.01638 0.01695 Eigenvalues --- 0.01711 0.01733 0.01867 0.01906 0.02067 Eigenvalues --- 0.02100 0.02117 0.02219 0.02332 0.02391 Eigenvalues --- 0.02493 0.02610 0.02680 0.02710 0.02726 Eigenvalues --- 0.02861 0.03827 0.04615 0.05237 0.06263 Eigenvalues --- 0.07110 0.07739 0.08412 0.08495 0.09468 Eigenvalues --- 0.10400 0.10612 0.10848 0.11125 0.11226 Eigenvalues --- 0.11534 0.11769 0.11866 0.12065 0.12613 Eigenvalues --- 0.13189 0.13975 0.14789 0.15502 0.15630 Eigenvalues --- 0.16336 0.16755 0.17083 0.17352 0.17996 Eigenvalues --- 0.18850 0.19184 0.19326 0.19836 0.21573 Eigenvalues --- 0.23155 0.23993 0.26809 0.27380 0.27875 Eigenvalues --- 0.28828 0.29481 0.29700 0.32208 0.32979 Eigenvalues --- 0.33139 0.33483 0.33683 0.33864 0.33898 Eigenvalues --- 0.34663 0.34752 0.34902 0.35049 0.35188 Eigenvalues --- 0.35726 0.35929 0.36069 0.36633 0.38106 Eigenvalues --- 0.39016 0.39516 0.40537 0.41422 0.42167 Eigenvalues --- 0.42949 0.43151 0.43513 0.43571 0.44889 Eigenvalues --- 0.45784 0.47062 0.48147 0.48759 0.54165 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 -0.84797 0.19430 0.18670 -0.15159 0.13457 R14 D36 D26 D27 D35 1 0.12055 -0.11972 0.11328 -0.11144 -0.09981 RFO step: Lambda0=4.111234248D-06 Lambda=-2.47683876D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05235619 RMS(Int)= 0.00090105 Iteration 2 RMS(Cart)= 0.00135695 RMS(Int)= 0.00000924 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70699 -0.00229 0.00000 -0.00984 -0.00984 2.69715 R2 2.05457 -0.00011 0.00000 -0.00012 -0.00012 2.05444 R3 2.06456 -0.00010 0.00000 0.00003 0.00003 2.06460 R4 2.06474 -0.00006 0.00000 0.00017 0.00017 2.06490 R5 2.57541 -0.00070 0.00000 -0.00160 -0.00160 2.57381 R6 2.64010 -0.00006 0.00000 0.00056 0.00056 2.64066 R7 2.64365 0.00003 0.00000 -0.00040 -0.00040 2.64325 R8 2.62764 0.00010 0.00000 -0.00038 -0.00038 2.62726 R9 2.04226 0.00005 0.00000 0.00006 0.00006 2.04232 R10 2.64274 0.00009 0.00000 0.00043 0.00043 2.64317 R11 2.04572 0.00015 0.00000 0.00047 0.00047 2.04619 R12 2.76662 0.00051 0.00000 0.00231 0.00231 2.76892 R13 2.65455 -0.00001 0.00000 -0.00081 -0.00081 2.65373 R14 2.61551 -0.00136 0.00000 -0.00388 -0.00388 2.61164 R15 2.03945 0.00016 0.00000 0.00037 0.00037 2.03982 R16 4.17378 -0.00003 0.00000 0.01341 0.01341 4.18719 R17 2.70349 -0.00197 0.00000 -0.00603 -0.00603 2.69746 R18 2.04956 0.00009 0.00000 0.00050 0.00050 2.05006 R19 4.32593 0.00036 0.00000 0.04731 0.04731 4.37324 R20 2.68973 -0.00043 0.00000 -0.00109 -0.00109 2.68864 R21 2.68821 -0.00013 0.00000 -0.00037 -0.00037 2.68784 R22 2.59583 0.00013 0.00000 0.00036 0.00036 2.59619 R23 2.04404 0.00003 0.00000 -0.00004 -0.00004 2.04399 R24 2.65284 -0.00027 0.00000 -0.00058 -0.00058 2.65226 R25 2.04198 0.00007 0.00000 0.00005 0.00005 2.04203 R26 2.65157 0.00031 0.00000 0.00045 0.00045 2.65202 R27 2.68871 0.00020 0.00000 0.00052 0.00052 2.68922 R28 2.59553 -0.00004 0.00000 -0.00010 -0.00010 2.59543 R29 2.04194 -0.00013 0.00000 -0.00021 -0.00021 2.04173 R30 2.04815 -0.00001 0.00000 -0.00003 -0.00003 2.04811 R31 2.35178 0.00076 0.00000 0.00153 0.00153 2.35331 R32 2.35390 -0.00056 0.00000 -0.00077 -0.00077 2.35313 R33 2.61302 -0.00003 0.00000 0.00081 0.00081 2.61383 R34 2.04871 -0.00008 0.00000 0.00006 0.00006 2.04878 R35 2.04706 -0.00000 0.00000 -0.00002 -0.00002 2.04704 R36 1.82556 -0.00043 0.00000 -0.00153 -0.00153 1.82402 R37 1.83495 0.00198 0.00000 0.00308 0.00308 1.83803 R38 1.82462 -0.00102 0.00000 -0.00250 -0.00250 1.82212 A1 1.84688 -0.00036 0.00000 -0.00081 -0.00081 1.84607 A2 1.93906 -0.00003 0.00000 0.00081 0.00081 1.93987 A3 1.93858 -0.00012 0.00000 0.00088 0.00088 1.93946 A4 1.91125 0.00018 0.00000 0.00012 0.00012 1.91137 A5 1.91191 0.00018 0.00000 -0.00059 -0.00059 1.91132 A6 1.91491 0.00013 0.00000 -0.00043 -0.00043 1.91448 A7 2.06830 -0.00069 0.00000 -0.00132 -0.00132 2.06698 A8 2.17376 -0.00000 0.00000 -0.00020 -0.00020 2.17356 A9 2.02591 -0.00003 0.00000 0.00031 0.00031 2.02622 A10 2.08351 0.00003 0.00000 -0.00011 -0.00011 2.08340 A11 2.09027 -0.00005 0.00000 -0.00011 -0.00011 2.09016 A12 2.11215 -0.00002 0.00000 -0.00022 -0.00022 2.11193 A13 2.08076 0.00007 0.00000 0.00033 0.00033 2.08109 A14 2.12601 0.00003 0.00000 -0.00003 -0.00003 2.12597 A15 2.05922 0.00013 0.00000 0.00208 0.00208 2.06129 A16 2.09794 -0.00015 0.00000 -0.00208 -0.00208 2.09586 A17 2.15791 -0.00037 0.00000 -0.00288 -0.00288 2.15503 A18 2.04736 -0.00004 0.00000 0.00040 0.00040 2.04776 A19 2.07789 0.00041 0.00000 0.00245 0.00245 2.08034 A20 2.16687 -0.00077 0.00000 -0.00674 -0.00675 2.16012 A21 1.98469 0.00058 0.00000 0.00452 0.00452 1.98921 A22 1.66900 0.00019 0.00000 0.00062 0.00058 1.66958 A23 2.06473 0.00014 0.00000 0.00344 0.00345 2.06818 A24 1.92244 0.00001 0.00000 -0.00521 -0.00523 1.91721 A25 1.42781 0.00013 0.00000 0.00422 0.00423 1.43205 A26 2.18807 0.00001 0.00000 0.00076 0.00076 2.18883 A27 2.07914 -0.00028 0.00000 -0.00457 -0.00456 2.07459 A28 1.56997 -0.00013 0.00000 -0.02162 -0.02164 1.54834 A29 2.01212 0.00028 0.00000 0.00430 0.00427 2.01639 A30 1.63439 0.00006 0.00000 0.01060 0.01060 1.64499 A31 1.58986 0.00006 0.00000 0.00699 0.00693 1.59678 A32 2.16193 -0.00016 0.00000 -0.00111 -0.00111 2.16082 A33 2.08496 0.00007 0.00000 0.00089 0.00089 2.08585 A34 2.03628 0.00009 0.00000 0.00022 0.00022 2.03650 A35 2.12307 -0.00003 0.00000 -0.00016 -0.00016 2.12291 A36 2.09180 -0.00007 0.00000 -0.00013 -0.00013 2.09167 A37 2.06830 0.00010 0.00000 0.00028 0.00028 2.06858 A38 2.09373 0.00011 0.00000 0.00019 0.00019 2.09391 A39 2.10558 -0.00001 0.00000 0.00015 0.00015 2.10573 A40 2.08386 -0.00009 0.00000 -0.00034 -0.00034 2.08352 A41 2.09566 -0.00012 0.00000 -0.00008 -0.00008 2.09558 A42 2.09699 -0.00111 0.00000 -0.00422 -0.00422 2.09277 A43 2.09053 0.00123 0.00000 0.00430 0.00430 2.09483 A44 2.08683 -0.00008 0.00000 -0.00038 -0.00038 2.08645 A45 2.08658 0.00008 0.00000 0.00045 0.00045 2.08703 A46 2.10978 -0.00001 0.00000 -0.00007 -0.00007 2.10971 A47 2.13076 0.00003 0.00000 0.00022 0.00022 2.13097 A48 2.07143 0.00000 0.00000 0.00008 0.00008 2.07151 A49 2.08100 -0.00004 0.00000 -0.00030 -0.00030 2.08070 A50 2.07370 0.00155 0.00000 0.00456 0.00453 2.07823 A51 2.08128 -0.00114 0.00000 -0.00385 -0.00388 2.07740 A52 2.12813 -0.00039 0.00000 -0.00055 -0.00058 2.12756 A53 2.12405 0.00001 0.00000 -0.00047 -0.00047 2.12358 A54 2.07896 0.00004 0.00000 0.00128 0.00128 2.08024 A55 2.08017 -0.00006 0.00000 -0.00081 -0.00081 2.07936 A56 2.09513 0.00002 0.00000 0.00030 0.00030 2.09543 A57 2.07645 0.00001 0.00000 0.00015 0.00015 2.07659 A58 2.11161 -0.00003 0.00000 -0.00045 -0.00045 2.11116 A59 1.69073 0.00009 0.00000 -0.00259 -0.00259 1.68814 A60 1.82224 0.00036 0.00000 0.00235 0.00235 1.82459 A61 3.17123 0.00027 0.00000 0.01401 0.01401 3.18524 A62 3.03016 0.00016 0.00000 -0.00165 -0.00165 3.02850 D1 -3.12125 -0.00015 0.00000 -0.00212 -0.00212 -3.12337 D2 -1.04829 -0.00016 0.00000 -0.00203 -0.00203 -1.05033 D3 1.08844 -0.00010 0.00000 -0.00140 -0.00140 1.08704 D4 -0.00714 -0.00004 0.00000 -0.00820 -0.00820 -0.01533 D5 3.13498 -0.00005 0.00000 -0.00869 -0.00869 3.12630 D6 -3.13726 -0.00002 0.00000 0.00165 0.00165 -3.13561 D7 0.00497 -0.00003 0.00000 0.00291 0.00291 0.00788 D8 0.00379 -0.00001 0.00000 0.00215 0.00215 0.00594 D9 -3.13716 -0.00002 0.00000 0.00341 0.00341 -3.13375 D10 3.14038 0.00003 0.00000 -0.00073 -0.00073 3.13966 D11 -0.00230 0.00002 0.00000 -0.00060 -0.00060 -0.00290 D12 -0.00071 0.00002 0.00000 -0.00119 -0.00119 -0.00190 D13 3.13979 0.00001 0.00000 -0.00106 -0.00106 3.13873 D14 -0.00012 -0.00003 0.00000 -0.00095 -0.00095 -0.00107 D15 -3.13509 0.00001 0.00000 0.00363 0.00364 -3.13145 D16 3.14085 -0.00002 0.00000 -0.00219 -0.00219 3.13866 D17 0.00587 0.00001 0.00000 0.00240 0.00240 0.00828 D18 3.12638 -0.00001 0.00000 -0.00503 -0.00503 3.12136 D19 -0.00641 0.00005 0.00000 -0.00119 -0.00119 -0.00761 D20 -0.02197 -0.00004 0.00000 -0.00970 -0.00969 -0.03166 D21 3.12842 0.00002 0.00000 -0.00586 -0.00586 3.12256 D22 -0.33734 -0.00011 0.00000 -0.06174 -0.06174 -0.39908 D23 -3.08585 -0.00005 0.00000 -0.06620 -0.06620 3.13114 D24 1.73990 -0.00031 0.00000 -0.07131 -0.07131 1.66858 D25 2.79531 -0.00018 0.00000 -0.06565 -0.06565 2.72966 D26 0.04680 -0.00012 0.00000 -0.07011 -0.07011 -0.02331 D27 -1.41064 -0.00038 0.00000 -0.07522 -0.07522 -1.48586 D28 0.00958 -0.00004 0.00000 0.00218 0.00218 0.01176 D29 -3.13331 -0.00002 0.00000 0.00025 0.00025 -3.13306 D30 -3.12364 0.00002 0.00000 0.00586 0.00587 -3.11777 D31 0.01666 0.00004 0.00000 0.00393 0.00394 0.02059 D32 -3.00113 0.00000 0.00000 0.00360 0.00361 -2.99752 D33 0.23925 -0.00002 0.00000 -0.00284 -0.00281 0.23644 D34 -1.35291 -0.00001 0.00000 0.00126 0.00125 -1.35165 D35 -0.26921 0.00002 0.00000 0.00833 0.00833 -0.26087 D36 2.97118 -0.00001 0.00000 0.00189 0.00191 2.97309 D37 1.37902 0.00000 0.00000 0.00599 0.00598 1.38500 D38 1.32676 0.00024 0.00000 0.01184 0.01183 1.33859 D39 -1.71604 0.00022 0.00000 0.00540 0.00541 -1.71063 D40 2.97498 0.00023 0.00000 0.00950 0.00947 2.98446 D41 -2.84898 0.00051 0.00000 0.05599 0.05599 -2.79299 D42 -0.58754 -0.00026 0.00000 0.04634 0.04635 -0.54120 D43 1.45831 -0.00006 0.00000 0.05130 0.05129 1.50960 D44 0.00293 -0.00007 0.00000 -0.00730 -0.00731 -0.00438 D45 -3.13340 -0.00013 0.00000 -0.00915 -0.00916 3.14062 D46 3.04910 -0.00007 0.00000 -0.00152 -0.00152 3.04757 D47 -0.08724 -0.00013 0.00000 -0.00337 -0.00337 -0.09061 D48 -1.61206 0.00004 0.00000 0.01166 0.01167 -1.60039 D49 1.53478 -0.00002 0.00000 0.00982 0.00983 1.54461 D50 0.46318 -0.00007 0.00000 -0.00022 -0.00024 0.46294 D51 2.65475 -0.00007 0.00000 -0.00068 -0.00070 2.65405 D52 -1.61600 0.00021 0.00000 0.00425 0.00429 -1.61171 D53 3.13576 -0.00003 0.00000 -0.00134 -0.00134 3.13442 D54 -0.01256 -0.00006 0.00000 -0.00255 -0.00255 -0.01511 D55 -0.01095 0.00003 0.00000 0.00046 0.00046 -0.01049 D56 3.12391 -0.00000 0.00000 -0.00075 -0.00075 3.12316 D57 -3.13716 0.00004 0.00000 0.00126 0.00126 -3.13590 D58 0.00263 0.00004 0.00000 0.00164 0.00164 0.00427 D59 0.00931 -0.00002 0.00000 -0.00045 -0.00045 0.00886 D60 -3.13408 -0.00002 0.00000 -0.00007 -0.00007 -3.13415 D61 0.00567 0.00000 0.00000 -0.00015 -0.00015 0.00552 D62 3.14043 -0.00002 0.00000 -0.00018 -0.00018 3.14025 D63 -3.12928 0.00003 0.00000 0.00104 0.00104 -3.12824 D64 0.00547 0.00001 0.00000 0.00101 0.00101 0.00649 D65 0.00178 -0.00004 0.00000 -0.00019 -0.00019 0.00159 D66 3.13927 -0.00002 0.00000 -0.00100 -0.00100 3.13827 D67 -3.13307 -0.00002 0.00000 -0.00016 -0.00016 -3.13323 D68 0.00442 -0.00000 0.00000 -0.00097 -0.00097 0.00345 D69 -0.00341 0.00004 0.00000 0.00020 0.00020 -0.00321 D70 3.13695 0.00003 0.00000 0.00002 0.00002 3.13697 D71 -3.14091 0.00003 0.00000 0.00103 0.00103 -3.13989 D72 -0.00055 0.00001 0.00000 0.00085 0.00085 0.00029 D73 -3.13105 -0.00079 0.00000 -0.01076 -0.01076 3.14137 D74 -0.00211 0.00073 0.00000 0.00258 0.00258 0.00047 D75 0.00645 -0.00077 0.00000 -0.01158 -0.01158 -0.00512 D76 3.13539 0.00074 0.00000 0.00177 0.00177 3.13716 D77 -0.00238 -0.00001 0.00000 0.00013 0.00013 -0.00225 D78 3.14102 -0.00001 0.00000 -0.00025 -0.00025 3.14077 D79 3.14046 0.00000 0.00000 0.00031 0.00031 3.14078 D80 0.00068 0.00000 0.00000 -0.00007 -0.00007 0.00061 D81 -0.00617 0.00001 0.00000 -0.00102 -0.00102 -0.00718 D82 3.13654 0.00002 0.00000 -0.00115 -0.00115 3.13539 D83 3.13672 -0.00001 0.00000 0.00091 0.00091 3.13764 D84 -0.00376 -0.00000 0.00000 0.00078 0.00078 -0.00298 Item Value Threshold Converged? Maximum Force 0.002289 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.193178 0.001800 NO RMS Displacement 0.052607 0.001200 NO Predicted change in Energy=-1.268933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.033888 -0.937306 -0.241485 2 8 0 -6.305238 0.017563 0.529484 3 6 0 -4.959544 0.111595 0.341575 4 6 0 -4.226775 -0.678444 -0.548115 5 6 0 -2.851830 -0.502698 -0.655543 6 6 0 -2.168816 0.451359 0.105801 7 6 0 -0.718676 0.650637 0.039871 8 6 0 0.170608 -0.315433 -0.391240 9 6 0 1.593024 -0.223378 -0.314863 10 6 0 2.286114 0.898022 0.220255 11 6 0 3.658154 0.935901 0.279622 12 6 0 4.410930 -0.146826 -0.200888 13 6 0 3.763590 -1.267434 -0.743744 14 6 0 2.391507 -1.297107 -0.797141 15 1 0 1.897136 -2.164860 -1.218162 16 1 0 4.350971 -2.094660 -1.115265 17 7 0 5.832171 -0.104395 -0.142429 18 8 0 6.484745 -1.073737 -0.572941 19 8 0 6.387340 0.901072 0.338619 20 1 0 4.168316 1.796410 0.688206 21 1 0 1.729629 1.750502 0.585684 22 1 0 -0.214414 -1.189387 -0.905871 23 1 0 -0.353953 1.435016 0.685539 24 6 0 -2.929326 1.239755 0.984494 25 6 0 -4.297165 1.075865 1.108342 26 1 0 -4.871779 1.686633 1.794057 27 1 0 -2.431669 1.994154 1.583356 28 1 0 -2.311881 -1.122672 -1.360201 29 1 0 -4.712645 -1.426303 -1.158569 30 1 0 -8.073720 -0.825174 0.055333 31 1 0 -6.936111 -0.737406 -1.311120 32 1 0 -6.700333 -1.955110 -0.025130 33 8 0 -0.792753 2.312055 -1.424306 34 1 0 0.120936 2.237283 -1.726390 35 1 0 -0.044545 -1.356463 1.664380 36 8 0 -0.083877 -1.885837 2.479399 37 1 0 -0.946503 -1.682115 2.859004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427270 0.000000 3 C 2.396467 1.362000 0.000000 4 C 2.835651 2.442469 1.397376 0.000000 5 C 4.224919 3.687952 2.411236 1.390288 0.000000 6 C 5.071285 4.180631 2.821205 2.437059 1.398706 7 C 6.517870 5.643596 4.285622 3.797228 2.522722 8 C 7.232836 6.549443 5.199792 4.415129 3.039746 9 C 8.656714 7.946919 6.593881 5.842222 4.466633 10 C 9.510209 8.641884 7.289222 6.744877 5.396991 11 C 10.867392 10.008743 8.657254 8.090943 6.732309 12 C 11.472156 10.742287 9.389720 8.661012 7.285673 13 C 10.814194 10.230035 8.897905 8.014431 6.660058 14 C 9.448613 8.895036 7.570936 6.651798 5.305066 15 H 9.067744 8.665805 7.391150 6.337245 5.062805 16 H 11.476846 10.987333 9.678618 8.712351 7.390943 17 N 12.893372 12.156605 10.804723 10.083477 8.708261 18 O 13.523384 12.883708 11.541798 10.718840 9.354386 19 O 13.558965 12.724722 11.374317 10.767572 9.397936 20 H 11.568358 10.624727 9.288519 8.839171 7.508263 21 H 9.203681 8.219812 6.891345 6.531770 5.254266 22 H 6.856397 6.372998 5.075917 4.060553 2.736817 23 H 7.149043 6.119748 4.804293 4.581197 3.434039 24 C 4.805210 3.619056 2.409954 2.777004 2.394133 25 C 3.655754 2.342527 1.398748 2.413795 2.773472 26 H 3.962727 2.537665 2.144331 3.390485 3.856670 27 H 5.753601 4.474605 3.387655 3.861134 3.379864 28 H 4.856257 4.562668 3.380765 2.126884 1.082799 29 H 2.543291 2.733244 2.162527 1.080749 2.137456 30 H 1.087164 2.015578 3.264592 3.896751 5.279913 31 H 1.092538 2.087056 2.712751 2.815344 4.143214 32 H 1.092701 2.086896 2.726919 2.832292 4.161478 33 O 7.135067 6.282474 5.032148 4.637166 3.571222 34 H 7.967086 7.163227 5.882712 5.365854 4.182289 35 H 7.256647 6.509394 5.297379 4.779737 3.740562 36 O 7.523667 6.791939 5.686137 5.271360 4.404827 37 H 6.871974 6.085360 5.065506 4.834873 4.168134 6 7 8 9 10 6 C 0.000000 7 C 1.465252 0.000000 8 C 2.511558 1.382019 0.000000 9 C 3.844954 2.496738 1.427436 0.000000 10 C 4.478728 3.020348 2.514312 1.422766 0.000000 11 C 5.849664 4.392664 3.765483 2.441741 1.373846 12 C 6.613996 5.196804 4.247940 2.821249 2.404976 13 C 6.234534 4.937992 3.733642 2.446497 2.793104 14 C 4.966788 3.763980 2.461876 1.422344 2.421734 15 H 5.012928 4.043779 2.661781 2.162818 3.406111 16 H 7.104987 5.879824 4.600576 3.427625 3.873422 17 N 8.024106 6.596735 5.670956 4.244321 3.702823 18 O 8.813099 7.432246 6.362103 4.971785 4.705900 19 O 8.571129 7.116702 6.376546 4.967584 4.102935 20 H 6.504429 5.061208 4.648306 3.423130 2.137467 21 H 4.137140 2.738943 2.766407 2.173901 1.081635 22 H 2.745035 2.129413 1.084842 2.132908 3.446459 23 H 2.144156 1.079426 2.121011 2.746233 2.734009 24 C 1.404295 2.475146 3.731065 4.927549 5.282202 25 C 2.434126 3.758727 4.913803 6.197409 6.645291 26 H 3.417912 4.625875 5.848885 7.063240 7.371173 27 H 2.152319 2.668657 4.000634 4.971805 5.031603 28 H 2.155737 2.764621 2.784471 4.141226 5.265226 29 H 3.405190 4.658512 5.066458 6.474592 7.502418 30 H 6.041522 7.501662 8.272135 9.692531 10.503465 31 H 5.113506 6.512169 7.178420 8.602494 9.490479 32 H 5.132532 6.524903 7.073359 8.477182 9.431692 33 O 2.774341 2.215764 2.983117 3.653932 3.766098 34 H 3.433571 2.518347 2.881224 3.195983 3.204847 35 H 3.195295 2.668695 2.314218 2.807653 3.549672 36 O 3.929811 3.576027 3.281996 3.658369 4.297727 37 H 3.691326 3.666217 3.698627 4.318628 4.906110 11 12 13 14 15 11 C 0.000000 12 C 1.403517 0.000000 13 C 2.431683 1.403390 0.000000 14 C 2.783907 2.399319 1.373442 0.000000 15 H 3.867720 3.380306 2.124640 1.083816 0.000000 16 H 3.407346 2.152612 1.080439 2.139344 2.456995 17 N 2.446773 1.423076 2.448115 3.699916 4.570254 18 O 3.571432 2.301802 2.733381 4.105454 4.759518 19 O 2.730047 2.301164 3.571833 4.699854 5.655567 20 H 1.080593 2.150701 3.406086 3.864344 4.948147 21 H 2.115764 3.377562 3.874572 3.411482 4.314160 22 H 4.573732 4.793510 3.982071 2.610412 2.346852 23 H 4.063358 5.098243 5.128376 4.147335 4.653019 24 C 6.632048 7.563538 7.353090 6.158016 6.303795 25 C 7.999592 8.890443 8.596339 7.348483 7.367787 26 H 8.695795 9.670060 9.472937 8.268757 8.350190 27 H 6.317085 7.388402 7.377980 6.305728 6.624535 28 H 6.524420 6.891479 6.108382 4.740183 4.338451 29 H 8.815820 9.262497 8.487867 7.114514 6.651183 30 H 11.865436 12.505691 11.872491 10.510491 10.140736 31 H 10.842918 11.416512 10.727836 9.358521 8.948326 32 H 10.758674 11.258817 10.511089 9.148253 8.682384 33 O 4.960619 5.883975 5.834052 4.853752 5.226927 34 H 4.269613 5.139571 5.149521 4.302432 4.774102 35 H 4.569734 4.979328 4.506537 3.463663 3.568288 36 O 5.177259 5.514652 5.057081 4.148474 4.204072 37 H 5.891527 6.357841 5.944471 4.965676 4.994258 16 17 18 19 20 16 H 0.000000 17 N 2.664867 0.000000 18 O 2.426806 1.245318 0.000000 19 O 3.903202 1.245224 2.177223 0.000000 20 H 4.292586 2.659216 3.897958 2.418245 0.000000 21 H 4.954789 4.560882 5.650651 4.740976 2.441273 22 H 4.658981 6.190416 6.708423 7.035761 5.537543 23 H 6.151245 6.428332 7.392252 6.771298 4.536687 24 C 8.278288 8.935353 9.818482 9.345167 7.125600 25 C 9.475596 10.274284 11.121919 10.713622 8.506473 26 H 10.383711 11.024169 11.924468 11.379946 9.108143 27 H 8.366909 8.699041 9.672849 8.973245 6.663348 28 H 6.737831 8.297316 8.831920 9.091644 7.396619 29 H 9.088329 10.675821 11.218236 11.439752 9.626419 30 H 12.544117 13.925964 14.574135 14.566484 12.535577 31 H 11.370081 12.837274 13.445349 13.524815 11.563989 32 H 11.105818 12.668961 13.225853 13.400645 11.519995 33 O 6.780306 7.167430 8.071578 7.526787 5.416715 34 H 6.085426 6.372645 7.265767 6.731831 4.733490 35 H 5.252802 6.274395 6.907761 6.944297 5.351796 36 O 5.712538 6.711717 7.288558 7.363861 5.903259 37 H 6.635378 7.579461 8.208034 8.173767 6.555447 21 22 23 24 25 21 H 0.000000 22 H 3.827138 0.000000 23 H 2.109695 3.072385 0.000000 24 C 4.703804 4.104261 2.600010 0.000000 25 C 6.086917 5.085005 3.982044 1.383178 0.000000 26 H 6.711395 6.103454 4.658634 2.151328 1.083247 27 H 4.286154 4.609491 2.331441 1.084166 2.132831 28 H 5.326856 2.147146 3.815796 3.385246 3.855985 29 H 7.391712 4.511549 5.530469 3.857566 3.401817 30 H 10.149928 7.926239 8.068484 5.620682 4.357195 31 H 9.213176 6.749054 7.213243 5.023280 4.013201 32 H 9.228700 6.590082 7.230114 5.044501 4.030730 33 O 3.273807 3.586551 2.326626 3.393684 4.497041 34 H 2.858415 3.539460 2.585837 4.200958 5.376264 35 H 3.736911 2.581271 2.974258 3.940121 4.930535 36 O 4.483070 3.458631 3.784037 4.483374 5.329472 37 H 4.910450 3.866914 3.845981 3.997837 4.679552 26 27 28 29 30 26 H 0.000000 27 H 2.468420 0.000000 28 H 4.939090 4.288762 0.000000 29 H 4.293448 4.941714 2.428274 0.000000 30 H 4.425468 6.489700 5.940625 3.623774 0.000000 31 H 4.447422 6.010775 4.640511 2.332735 1.780183 32 H 4.462661 6.033689 4.661960 2.348451 1.780287 33 O 5.233304 3.439933 3.756223 5.423237 8.064988 34 H 6.133837 4.186804 4.164372 6.091617 8.927797 35 H 5.707839 4.114798 3.787289 5.455738 8.206032 36 O 6.013006 4.622700 4.504325 5.905208 8.416573 37 H 5.281133 4.165087 4.469779 5.512727 7.706630 31 32 33 34 35 31 H 0.000000 32 H 1.786663 0.000000 33 O 6.859511 7.420640 0.000000 34 H 7.669625 8.185362 0.965231 0.000000 35 H 7.531966 6.892919 4.853639 4.943654 0.000000 36 O 7.914546 7.074952 5.776133 5.893278 0.972646 37 H 7.359200 6.441996 5.858650 6.125924 1.531896 36 37 36 O 0.000000 37 H 0.964223 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.980847 -0.888167 -0.689720 2 8 0 -6.289512 -0.076297 0.258975 3 6 0 -4.939036 0.053680 0.139127 4 6 0 -4.167401 -0.569835 -0.844982 5 6 0 -2.791357 -0.372988 -0.870571 6 6 0 -2.145280 0.439551 0.066842 7 6 0 -0.695794 0.652782 0.088876 8 6 0 0.217828 -0.221941 -0.468018 9 6 0 1.635662 -0.138783 -0.325172 10 6 0 2.298114 0.877339 0.418412 11 6 0 3.666751 0.909830 0.533425 12 6 0 4.446874 -0.071919 -0.097002 13 6 0 3.830406 -1.085760 -0.846400 14 6 0 2.461433 -1.111187 -0.954136 15 1 0 1.990986 -1.896125 -1.534833 16 1 0 4.438828 -1.835037 -1.331947 17 7 0 5.864666 -0.034597 0.019689 18 8 0 6.541747 -0.913563 -0.545816 19 8 0 6.392365 0.876005 0.685213 20 1 0 4.153490 1.689818 1.101215 21 1 0 1.720528 1.652658 0.903397 22 1 0 -0.139976 -0.996567 -1.137955 23 1 0 -0.362002 1.316677 0.871810 24 6 0 -2.944232 1.063219 1.038830 25 6 0 -4.313875 0.875274 1.082869 26 1 0 -4.918455 1.357631 1.841314 27 1 0 -2.475643 1.706090 1.775414 28 1 0 -2.220657 -0.861311 -1.650504 29 1 0 -4.623869 -1.204236 -1.591434 30 1 0 -8.031586 -0.832444 -0.416284 31 1 0 -6.847377 -0.508022 -1.705256 32 1 0 -6.644922 -1.926674 -0.638201 33 8 0 -0.734825 2.539696 -1.072005 34 1 0 0.189666 2.521194 -1.348856 35 1 0 -0.059299 -1.599802 1.370542 36 8 0 -0.122060 -2.260829 2.081277 37 1 0 -0.999557 -2.128327 2.458329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9028423 0.0963881 0.0940017 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.9626942726 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.56D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999913 -0.013153 0.000173 0.000351 Ang= -1.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26874147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2488 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-14 for 1378 1271. Error on total polarization charges = 0.02513 SCF Done: E(RB3LYP) = -1012.42267595 A.U. after 15 cycles NFock= 15 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 -0.000383842 -0.000418029 -0.000164631 2 8 0.000227149 0.000634850 0.000133715 3 6 0.000273398 -0.000050112 0.000173890 4 6 -0.000022783 0.000040282 -0.000022566 5 6 -0.000046183 -0.000030390 0.000048252 6 6 0.000150140 -0.000047102 -0.000088528 7 6 -0.000321155 0.000295874 -0.000061123 8 6 -0.000264523 0.000025816 -0.000145444 9 6 0.000432245 0.000027995 -0.000033633 10 6 0.000142906 0.000020034 0.000029407 11 6 -0.000120887 0.000028312 -0.000006919 12 6 0.000048468 -0.000093509 -0.000026192 13 6 0.000115045 0.000066898 0.000017768 14 6 -0.000005397 -0.000047722 0.000020808 15 1 -0.000000351 0.000003180 0.000002329 16 1 0.000024173 -0.000026466 -0.000001080 17 7 0.000057005 -0.000010033 0.000020533 18 8 -0.000235650 0.000236167 0.000084975 19 8 0.000163199 -0.000193925 -0.000071682 20 1 -0.000023896 -0.000027923 -0.000012040 21 1 -0.000048764 -0.000006290 -0.000013928 22 1 -0.000016100 0.000018562 0.000057150 23 1 0.000044152 -0.000098642 0.000095363 24 6 -0.000024369 0.000027185 0.000043379 25 6 0.000019123 -0.000024253 -0.000003111 26 1 -0.000000353 -0.000006259 0.000007296 27 1 0.000027535 0.000019626 -0.000009751 28 1 0.000004826 -0.000007929 -0.000005129 29 1 0.000016965 0.000010275 -0.000007719 30 1 -0.000068755 -0.000102159 -0.000026755 31 1 -0.000075015 0.000002805 -0.000048729 32 1 -0.000003467 -0.000053333 -0.000072198 33 8 -0.000291307 -0.000029047 0.000059983 34 1 0.000286925 -0.000053432 -0.000012893 35 1 -0.000176331 -0.000250167 0.000110820 36 8 0.000364315 0.000096165 -0.000137335 37 1 -0.000268440 0.000022698 0.000065719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634850 RMS 0.000143715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826709 RMS 0.000110244 Search for a saddle point. Step number 76 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 53 54 68 69 70 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 --- -0.06163 -0.00041 0.00040 0.00245 0.00341 Eigenvalues --- 0.00436 0.00512 0.00530 0.01053 0.01107 Eigenvalues --- 0.01187 0.01424 0.01527 0.01640 0.01696 Eigenvalues --- 0.01696 0.01730 0.01809 0.01867 0.02064 Eigenvalues --- 0.02101 0.02116 0.02217 0.02329 0.02384 Eigenvalues --- 0.02492 0.02609 0.02681 0.02710 0.02726 Eigenvalues --- 0.02861 0.03824 0.04576 0.05165 0.06261 Eigenvalues --- 0.07100 0.07739 0.08412 0.08494 0.09468 Eigenvalues --- 0.10396 0.10589 0.10834 0.11123 0.11226 Eigenvalues --- 0.11528 0.11770 0.11865 0.12065 0.12613 Eigenvalues --- 0.13190 0.13974 0.14785 0.15488 0.15629 Eigenvalues --- 0.16333 0.16755 0.17082 0.17341 0.17996 Eigenvalues --- 0.18849 0.19184 0.19326 0.19837 0.21572 Eigenvalues --- 0.23145 0.23978 0.26804 0.27394 0.27881 Eigenvalues --- 0.28830 0.29478 0.29685 0.32224 0.32979 Eigenvalues --- 0.33141 0.33483 0.33696 0.33864 0.33900 Eigenvalues --- 0.34663 0.34752 0.34899 0.35046 0.35191 Eigenvalues --- 0.35732 0.35938 0.36069 0.36626 0.38092 Eigenvalues --- 0.39021 0.39540 0.40543 0.41433 0.42195 Eigenvalues --- 0.42950 0.43156 0.43516 0.43571 0.44899 Eigenvalues --- 0.45788 0.47062 0.48149 0.48758 0.54170 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 0.84799 -0.19416 -0.18571 0.15432 -0.13582 D36 R14 D26 D27 D35 1 0.12165 -0.12098 -0.11544 0.10903 0.10043 RFO step: Lambda0=2.064572383D-07 Lambda=-4.17591375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03793700 RMS(Int)= 0.02887469 Iteration 2 RMS(Cart)= 0.02458325 RMS(Int)= 0.00408148 Iteration 3 RMS(Cart)= 0.00393383 RMS(Int)= 0.00006953 Iteration 4 RMS(Cart)= 0.00006730 RMS(Int)= 0.00000447 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69715 0.00083 0.00000 0.00017 0.00017 2.69731 R2 2.05444 0.00005 0.00000 -0.00007 -0.00007 2.05438 R3 2.06460 0.00004 0.00000 0.00006 0.00006 2.06466 R4 2.06490 0.00004 0.00000 -0.00015 -0.00015 2.06476 R5 2.57381 0.00027 0.00000 0.00105 0.00105 2.57486 R6 2.64066 0.00001 0.00000 0.00014 0.00014 2.64080 R7 2.64325 0.00000 0.00000 -0.00003 -0.00003 2.64322 R8 2.62726 0.00002 0.00000 -0.00023 -0.00023 2.62704 R9 2.04232 -0.00001 0.00000 -0.00010 -0.00010 2.04222 R10 2.64317 0.00003 0.00000 -0.00007 -0.00007 2.64310 R11 2.04619 0.00001 0.00000 0.00005 0.00005 2.04624 R12 2.76892 -0.00009 0.00000 -0.00084 -0.00084 2.76809 R13 2.65373 0.00003 0.00000 -0.00009 -0.00009 2.65365 R14 2.61164 0.00018 0.00000 0.00527 0.00527 2.61691 R15 2.03982 -0.00000 0.00000 0.00023 0.00023 2.04005 R16 4.18719 -0.00009 0.00000 0.01359 0.01359 4.20078 R17 2.69746 0.00055 0.00000 0.00445 0.00445 2.70192 R18 2.05006 -0.00004 0.00000 0.00029 0.00029 2.05035 R19 4.37324 0.00010 0.00000 -0.03212 -0.03212 4.34111 R20 2.68864 0.00005 0.00000 -0.00042 -0.00042 2.68822 R21 2.68784 0.00003 0.00000 -0.00080 -0.00080 2.68704 R22 2.59619 -0.00001 0.00000 0.00025 0.00025 2.59645 R23 2.04399 0.00002 0.00000 0.00013 0.00013 2.04412 R24 2.65226 0.00008 0.00000 -0.00038 -0.00038 2.65188 R25 2.04203 -0.00004 0.00000 -0.00009 -0.00009 2.04193 R26 2.65202 -0.00008 0.00000 -0.00089 -0.00089 2.65113 R27 2.68922 -0.00001 0.00000 0.00148 0.00148 2.69070 R28 2.59543 0.00004 0.00000 0.00055 0.00055 2.59598 R29 2.04173 0.00003 0.00000 0.00006 0.00006 2.04180 R30 2.04811 -0.00000 0.00000 0.00001 0.00001 2.04813 R31 2.35331 -0.00034 0.00000 -0.00080 -0.00080 2.35251 R32 2.35313 -0.00011 0.00000 0.00084 0.00084 2.35397 R33 2.61383 -0.00000 0.00000 0.00040 0.00040 2.61423 R34 2.04878 0.00002 0.00000 0.00022 0.00022 2.04899 R35 2.04704 0.00000 0.00000 -0.00001 -0.00001 2.04703 R36 1.82402 0.00028 0.00000 0.00056 0.00056 1.82458 R37 1.83803 -0.00013 0.00000 -0.00217 -0.00217 1.83587 R38 1.82212 0.00027 0.00000 0.00208 0.00208 1.82420 A1 1.84607 0.00014 0.00000 -0.00036 -0.00036 1.84571 A2 1.93987 0.00004 0.00000 -0.00020 -0.00020 1.93966 A3 1.93946 0.00006 0.00000 -0.00020 -0.00020 1.93926 A4 1.91137 -0.00008 0.00000 0.00010 0.00010 1.91147 A5 1.91132 -0.00009 0.00000 0.00038 0.00038 1.91170 A6 1.91448 -0.00007 0.00000 0.00028 0.00028 1.91476 A7 2.06698 0.00030 0.00000 0.00009 0.00009 2.06707 A8 2.17356 0.00004 0.00000 -0.00016 -0.00016 2.17340 A9 2.02622 -0.00002 0.00000 0.00016 0.00016 2.02638 A10 2.08340 -0.00002 0.00000 -0.00000 -0.00000 2.08340 A11 2.09016 0.00001 0.00000 0.00010 0.00010 2.09026 A12 2.11193 0.00001 0.00000 0.00005 0.00005 2.11198 A13 2.08109 -0.00002 0.00000 -0.00016 -0.00016 2.08093 A14 2.12597 0.00000 0.00000 -0.00022 -0.00022 2.12575 A15 2.06129 -0.00000 0.00000 0.00072 0.00072 2.06201 A16 2.09586 0.00000 0.00000 -0.00055 -0.00055 2.09531 A17 2.15503 0.00015 0.00000 -0.00003 -0.00003 2.15500 A18 2.04776 -0.00002 0.00000 0.00044 0.00044 2.04820 A19 2.08034 -0.00012 0.00000 -0.00039 -0.00039 2.07994 A20 2.16012 0.00006 0.00000 0.00242 0.00243 2.16255 A21 1.98921 -0.00001 0.00000 -0.00003 -0.00004 1.98917 A22 1.66958 0.00004 0.00000 -0.00647 -0.00647 1.66311 A23 2.06818 -0.00006 0.00000 -0.00156 -0.00156 2.06662 A24 1.91721 -0.00008 0.00000 0.00543 0.00543 1.92264 A25 1.43205 0.00007 0.00000 -0.00186 -0.00185 1.43019 A26 2.18883 0.00007 0.00000 -0.00109 -0.00108 2.18775 A27 2.07459 -0.00004 0.00000 0.00129 0.00127 2.07585 A28 1.54834 0.00001 0.00000 -0.01415 -0.01414 1.53420 A29 2.01639 -0.00003 0.00000 0.00005 0.00006 2.01646 A30 1.64499 0.00004 0.00000 0.01890 0.01890 1.66389 A31 1.59678 -0.00006 0.00000 -0.00766 -0.00765 1.58913 A32 2.16082 0.00005 0.00000 -0.00006 -0.00006 2.16077 A33 2.08585 -0.00001 0.00000 -0.00025 -0.00025 2.08561 A34 2.03650 -0.00004 0.00000 0.00031 0.00031 2.03681 A35 2.12291 0.00002 0.00000 0.00011 0.00011 2.12302 A36 2.09167 -0.00006 0.00000 0.00046 0.00046 2.09213 A37 2.06858 0.00004 0.00000 -0.00057 -0.00057 2.06801 A38 2.09391 -0.00000 0.00000 -0.00061 -0.00061 2.09331 A39 2.10573 -0.00001 0.00000 0.00003 0.00003 2.10576 A40 2.08352 0.00001 0.00000 0.00058 0.00058 2.08410 A41 2.09558 -0.00002 0.00000 0.00061 0.00061 2.09619 A42 2.09277 0.00029 0.00000 0.00248 0.00248 2.09525 A43 2.09483 -0.00028 0.00000 -0.00309 -0.00309 2.09174 A44 2.08645 0.00003 0.00000 -0.00012 -0.00012 2.08633 A45 2.08703 -0.00003 0.00000 -0.00009 -0.00009 2.08693 A46 2.10971 -0.00001 0.00000 0.00021 0.00021 2.10992 A47 2.13097 0.00001 0.00000 -0.00031 -0.00031 2.13067 A48 2.07151 -0.00001 0.00000 0.00027 0.00027 2.07178 A49 2.08070 -0.00000 0.00000 0.00004 0.00004 2.08073 A50 2.07823 -0.00029 0.00000 -0.00346 -0.00347 2.07476 A51 2.07740 0.00042 0.00000 0.00107 0.00107 2.07847 A52 2.12756 -0.00013 0.00000 0.00239 0.00239 2.12995 A53 2.12358 0.00001 0.00000 -0.00040 -0.00040 2.12318 A54 2.08024 -0.00003 0.00000 0.00059 0.00059 2.08083 A55 2.07936 0.00002 0.00000 -0.00020 -0.00020 2.07916 A56 2.09543 0.00002 0.00000 0.00004 0.00004 2.09548 A57 2.07659 -0.00001 0.00000 -0.00000 -0.00000 2.07659 A58 2.11116 -0.00001 0.00000 -0.00004 -0.00004 2.11111 A59 1.68814 -0.00013 0.00000 0.00555 0.00555 1.69369 A60 1.82459 -0.00003 0.00000 -0.00216 -0.00216 1.82243 A61 3.18524 0.00016 0.00000 0.02779 0.02779 3.21303 A62 3.02850 0.00012 0.00000 -0.01066 -0.01066 3.01784 D1 -3.12337 -0.00009 0.00000 -0.01606 -0.01606 -3.13943 D2 -1.05033 -0.00009 0.00000 -0.01626 -0.01626 -1.06659 D3 1.08704 -0.00010 0.00000 -0.01619 -0.01619 1.07085 D4 -0.01533 0.00007 0.00000 0.01572 0.01572 0.00039 D5 3.12630 0.00006 0.00000 0.01248 0.01248 3.13878 D6 -3.13561 -0.00001 0.00000 -0.00123 -0.00123 -3.13684 D7 0.00788 -0.00001 0.00000 0.00121 0.00121 0.00909 D8 0.00594 0.00000 0.00000 0.00211 0.00211 0.00805 D9 -3.13375 0.00000 0.00000 0.00455 0.00455 -3.12920 D10 3.13966 0.00001 0.00000 0.00200 0.00200 -3.14153 D11 -0.00290 0.00001 0.00000 0.00181 0.00181 -0.00109 D12 -0.00190 0.00000 0.00000 -0.00107 -0.00107 -0.00297 D13 3.13873 -0.00000 0.00000 -0.00125 -0.00125 3.13748 D14 -0.00107 -0.00001 0.00000 -0.00042 -0.00042 -0.00149 D15 -3.13145 -0.00000 0.00000 0.00396 0.00397 -3.12748 D16 3.13866 -0.00001 0.00000 -0.00282 -0.00282 3.13584 D17 0.00828 -0.00001 0.00000 0.00157 0.00157 0.00984 D18 3.12136 -0.00000 0.00000 -0.00023 -0.00023 3.12113 D19 -0.00761 0.00001 0.00000 -0.00225 -0.00225 -0.00986 D20 -0.03166 -0.00000 0.00000 -0.00469 -0.00469 -0.03635 D21 3.12256 0.00001 0.00000 -0.00671 -0.00671 3.11585 D22 -0.39908 0.00003 0.00000 -0.03410 -0.03409 -0.43318 D23 3.13114 0.00008 0.00000 -0.03604 -0.03604 3.09509 D24 1.66858 -0.00001 0.00000 -0.03118 -0.03119 1.63740 D25 2.72966 0.00002 0.00000 -0.03203 -0.03203 2.69763 D26 -0.02331 0.00007 0.00000 -0.03398 -0.03398 -0.05729 D27 -1.48586 -0.00002 0.00000 -0.02912 -0.02912 -1.51498 D28 0.01176 -0.00001 0.00000 0.00332 0.00332 0.01508 D29 -3.13306 0.00000 0.00000 0.00134 0.00134 -3.13172 D30 -3.11777 0.00000 0.00000 0.00139 0.00139 -3.11638 D31 0.02059 0.00001 0.00000 -0.00059 -0.00059 0.02000 D32 -2.99752 0.00001 0.00000 0.00792 0.00792 -2.98961 D33 0.23644 0.00001 0.00000 0.00445 0.00445 0.24089 D34 -1.35165 0.00006 0.00000 0.02102 0.02103 -1.33063 D35 -0.26087 -0.00003 0.00000 0.01031 0.01031 -0.25056 D36 2.97309 -0.00003 0.00000 0.00685 0.00684 2.97993 D37 1.38500 0.00003 0.00000 0.02341 0.02342 1.40842 D38 1.33859 -0.00002 0.00000 0.01051 0.01050 1.34909 D39 -1.71063 -0.00002 0.00000 0.00704 0.00703 -1.70360 D40 2.98446 0.00004 0.00000 0.02361 0.02361 3.00807 D41 -2.79299 -0.00004 0.00000 -0.07126 -0.07125 -2.86424 D42 -0.54120 0.00001 0.00000 -0.06973 -0.06974 -0.61093 D43 1.50960 -0.00003 0.00000 -0.07185 -0.07185 1.43774 D44 -0.00438 -0.00001 0.00000 -0.01076 -0.01077 -0.01515 D45 3.14062 -0.00001 0.00000 -0.01220 -0.01220 3.12842 D46 3.04757 -0.00001 0.00000 -0.00734 -0.00734 3.04023 D47 -0.09061 -0.00001 0.00000 -0.00877 -0.00878 -0.09939 D48 -1.60039 -0.00005 0.00000 -0.00672 -0.00672 -1.60711 D49 1.54461 -0.00006 0.00000 -0.00816 -0.00815 1.53646 D50 0.46294 -0.00001 0.00000 0.42347 0.42349 0.88644 D51 2.65405 0.00006 0.00000 0.42244 0.42245 3.07650 D52 -1.61171 0.00004 0.00000 0.42234 0.42231 -1.18940 D53 3.13442 0.00000 0.00000 -0.00138 -0.00138 3.13304 D54 -0.01511 -0.00001 0.00000 -0.00154 -0.00154 -0.01665 D55 -0.01049 0.00001 0.00000 0.00001 0.00001 -0.01048 D56 3.12316 -0.00001 0.00000 -0.00015 -0.00015 3.12302 D57 -3.13590 -0.00000 0.00000 0.00232 0.00232 -3.13358 D58 0.00427 -0.00000 0.00000 0.00180 0.00180 0.00607 D59 0.00886 -0.00000 0.00000 0.00099 0.00099 0.00985 D60 -3.13415 -0.00000 0.00000 0.00047 0.00047 -3.13368 D61 0.00552 -0.00001 0.00000 -0.00086 -0.00086 0.00466 D62 3.14025 -0.00001 0.00000 -0.00070 -0.00070 3.13954 D63 -3.12824 0.00001 0.00000 -0.00070 -0.00070 -3.12894 D64 0.00649 0.00000 0.00000 -0.00055 -0.00055 0.00594 D65 0.00159 0.00000 0.00000 0.00074 0.00074 0.00233 D66 3.13827 0.00000 0.00000 0.00042 0.00041 3.13868 D67 -3.13323 0.00001 0.00000 0.00059 0.00059 -3.13264 D68 0.00345 0.00000 0.00000 0.00026 0.00026 0.00372 D69 -0.00321 -0.00000 0.00000 0.00024 0.00024 -0.00297 D70 3.13697 0.00000 0.00000 0.00017 0.00017 3.13714 D71 -3.13989 -0.00000 0.00000 0.00054 0.00054 -3.13934 D72 0.00029 0.00001 0.00000 0.00048 0.00048 0.00077 D73 3.14137 0.00002 0.00000 -0.00605 -0.00605 3.13532 D74 0.00047 0.00001 0.00000 -0.01039 -0.01039 -0.00992 D75 -0.00512 0.00002 0.00000 -0.00637 -0.00637 -0.01149 D76 3.13716 0.00000 0.00000 -0.01070 -0.01070 3.12645 D77 -0.00225 0.00000 0.00000 -0.00111 -0.00112 -0.00336 D78 3.14077 0.00000 0.00000 -0.00059 -0.00059 3.14018 D79 3.14078 -0.00000 0.00000 -0.00105 -0.00105 3.13973 D80 0.00061 -0.00000 0.00000 -0.00052 -0.00052 0.00009 D81 -0.00718 -0.00000 0.00000 -0.00171 -0.00171 -0.00889 D82 3.13539 0.00000 0.00000 -0.00152 -0.00152 3.13387 D83 3.13764 -0.00001 0.00000 0.00027 0.00027 3.13790 D84 -0.00298 -0.00001 0.00000 0.00046 0.00046 -0.00252 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.497225 0.001800 NO RMS Displacement 0.058252 0.001200 NO Predicted change in Energy=-1.607652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.030901 -0.936238 -0.210930 2 8 0 -6.297654 0.021146 0.552688 3 6 0 -4.952847 0.116053 0.355087 4 6 0 -4.228467 -0.663214 -0.550940 5 6 0 -2.854530 -0.486988 -0.668444 6 6 0 -2.164410 0.457454 0.098394 7 6 0 -0.715196 0.656631 0.022415 8 6 0 0.177767 -0.317526 -0.391510 9 6 0 1.602134 -0.221362 -0.312520 10 6 0 2.291739 0.914943 0.194325 11 6 0 3.663584 0.955845 0.259061 12 6 0 4.418711 -0.139741 -0.186771 13 6 0 3.775143 -1.275350 -0.700957 14 6 0 2.403095 -1.307277 -0.760968 15 1 0 1.911343 -2.186665 -1.160374 16 1 0 4.365077 -2.112360 -1.045653 17 7 0 5.840589 -0.098479 -0.124065 18 8 0 6.488649 -1.085222 -0.519178 19 8 0 6.397773 0.923333 0.319930 20 1 0 4.171084 1.828105 0.645304 21 1 0 1.733289 1.777100 0.533296 22 1 0 -0.204334 -1.202284 -0.889928 23 1 0 -0.349017 1.456556 0.648077 24 6 0 -2.916662 1.237644 0.991331 25 6 0 -4.283473 1.072036 1.126113 26 1 0 -4.851767 1.675275 1.823654 27 1 0 -2.413669 1.985547 1.594077 28 1 0 -2.321230 -1.095458 -1.388075 29 1 0 -4.720471 -1.401525 -1.167972 30 1 0 -8.066154 -0.835505 0.105227 31 1 0 -6.954147 -0.728921 -1.280903 32 1 0 -6.683708 -1.951877 -0.006575 33 8 0 -0.811806 2.294442 -1.477507 34 1 0 0.116574 2.268141 -1.741433 35 1 0 -0.083494 -1.310660 1.663396 36 8 0 -0.115296 -1.831283 2.483000 37 1 0 -1.057587 -1.945235 2.658947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427358 0.000000 3 C 2.397082 1.362556 0.000000 4 C 2.836157 2.442924 1.397451 0.000000 5 C 4.225308 3.688423 2.411267 1.390168 0.000000 6 C 5.071568 4.180963 2.820962 2.436773 1.398670 7 C 6.517654 5.643480 4.284925 3.796551 2.522280 8 C 7.237424 6.552654 5.202749 4.422648 3.049628 9 C 8.663179 7.950726 6.597524 5.852178 4.478738 10 C 9.513292 8.643203 7.290273 6.749747 5.403134 11 C 10.870735 10.009302 8.657791 8.097031 6.740017 12 C 11.477309 10.743052 9.390694 8.670659 7.297439 13 C 10.822464 10.232974 8.901069 8.028386 6.676461 14 C 9.457299 8.899069 7.575046 6.666074 5.322034 15 H 9.079028 8.671599 7.397042 6.355279 5.083742 16 H 11.486877 10.990922 9.682541 8.728903 7.409915 17 N 12.899018 12.157682 10.806196 10.093911 8.720801 18 O 13.523885 12.878761 11.537558 10.725469 9.363501 19 O 13.567208 12.729571 11.379346 10.779264 9.411217 20 H 11.569754 10.623942 9.287705 8.842518 7.512978 21 H 9.204733 8.220693 6.891679 6.532475 5.255317 22 H 6.865409 6.380162 5.082956 4.074206 2.753950 23 H 7.149191 6.120112 4.803961 4.580524 3.433392 24 C 4.806055 3.619859 2.410149 2.777173 2.394383 25 C 3.656394 2.343099 1.398730 2.413840 2.773603 26 H 3.963352 2.538126 2.144312 3.390535 3.856798 27 H 5.754452 4.475343 3.387850 3.861415 3.380354 28 H 4.857162 4.563476 3.381091 2.127247 1.082826 29 H 2.543720 2.733527 2.162581 1.080695 2.137205 30 H 1.087129 2.015358 3.265054 3.897189 5.280252 31 H 1.092572 2.087018 2.719495 2.822499 4.152169 32 H 1.092624 2.086776 2.720848 2.825809 4.152900 33 O 7.121703 6.275674 5.025136 4.613006 3.544525 34 H 7.981033 7.173165 5.892869 5.374895 4.191599 35 H 7.205536 6.451601 5.240017 4.743761 3.714101 36 O 7.475558 6.736404 5.632231 5.242838 4.386585 37 H 6.703339 5.980074 4.972899 4.690568 4.053026 6 7 8 9 10 6 C 0.000000 7 C 1.464809 0.000000 8 C 2.515232 1.384810 0.000000 9 C 3.849220 2.500614 1.429793 0.000000 10 C 4.480598 3.022901 2.516160 1.422545 0.000000 11 C 5.851471 4.395366 3.767710 2.441740 1.373980 12 C 6.616301 5.199516 4.249604 2.820564 2.404497 13 C 6.238578 4.941554 3.735545 2.446169 2.792740 14 C 4.971406 3.767540 2.463370 1.421920 2.421414 15 H 5.018727 4.047471 2.662727 2.162610 3.405860 16 H 7.109640 5.883642 4.602488 3.427420 3.873091 17 N 8.027363 6.600755 5.673365 4.244422 3.704421 18 O 8.811168 7.431202 6.358687 4.966588 4.703595 19 O 8.577709 7.124182 6.382348 4.970762 4.107964 20 H 6.505096 5.063208 4.650301 3.423047 2.137566 21 H 4.137953 2.740717 2.768100 2.174042 1.081704 22 H 2.751982 2.132818 1.084996 2.135166 3.447990 23 H 2.143830 1.079547 2.122643 2.746843 2.733647 24 C 1.404249 2.474435 3.729114 4.924251 5.278901 25 C 2.433998 3.758100 4.912914 6.195394 6.642764 26 H 3.417820 4.625291 5.845889 7.057854 7.366308 27 H 2.152734 2.668512 3.995278 4.963087 5.024576 28 H 2.155393 2.763809 2.800590 4.160967 5.274958 29 H 3.404841 4.657817 5.076483 6.488445 7.509525 30 H 6.041720 7.501328 8.275100 9.696777 10.505139 31 H 5.123625 6.522493 7.198921 8.625853 9.506051 32 H 5.122495 6.513700 7.063931 8.470151 9.424312 33 O 2.772639 2.222954 2.996836 3.676082 3.785503 34 H 3.444770 2.529815 2.917484 3.232075 3.210863 35 H 3.147327 2.638579 2.297218 2.816408 3.571164 36 O 3.888898 3.550222 3.261926 3.654633 4.309711 37 H 3.681630 3.719979 3.671624 4.344591 5.047075 11 12 13 14 15 11 C 0.000000 12 C 1.403315 0.000000 13 C 2.431524 1.402917 0.000000 14 C 2.784064 2.399073 1.373731 0.000000 15 H 3.867882 3.380044 2.124926 1.083821 0.000000 16 H 3.407088 2.152157 1.080473 2.139761 2.457538 17 N 2.449028 1.423858 2.446200 3.699082 4.568745 18 O 3.571079 2.299798 2.726226 4.098723 4.751426 19 O 2.735060 2.302946 3.571359 4.701214 5.656098 20 H 1.080545 2.150834 3.405968 3.864455 4.948261 21 H 2.115586 3.377021 3.874274 3.411326 4.314123 22 H 4.575859 4.795412 3.984632 2.612727 2.349093 23 H 4.062390 5.096702 5.127563 4.147084 4.653255 24 C 6.626859 7.555979 7.345695 6.151991 6.298044 25 C 7.995060 8.883697 8.590093 7.343868 7.363620 26 H 8.687734 9.658046 9.460625 8.258868 8.340183 27 H 6.306787 7.373581 7.362203 6.292070 6.610604 28 H 6.537499 6.912549 6.137610 4.770469 4.376900 29 H 8.825304 9.277905 8.509376 7.135806 6.678133 30 H 11.866733 12.507646 11.876856 10.515609 10.147799 31 H 10.860301 11.440550 10.758838 9.389505 8.985347 32 H 10.751365 11.250779 10.503686 9.140821 8.675326 33 O 4.983636 5.911816 5.864005 4.880717 5.253231 34 H 4.278478 5.169454 5.198465 4.355813 4.837781 35 H 4.598891 5.006398 4.525538 3.472849 3.566572 36 O 5.195568 5.526863 5.057882 4.140074 4.184225 37 H 6.038640 6.430223 5.923933 4.907049 4.843557 16 17 18 19 20 16 H 0.000000 17 N 2.661236 0.000000 18 O 2.416971 1.244893 0.000000 19 O 3.900269 1.245667 2.178682 0.000000 20 H 4.292346 2.662875 3.900590 2.425412 0.000000 21 H 4.954522 4.562876 5.649252 4.746774 2.440901 22 H 4.661760 6.192417 6.704267 7.040584 5.539358 23 H 6.150493 6.428496 7.387611 6.775779 4.535347 24 C 8.270160 8.928537 9.804959 9.343890 7.120711 25 C 9.468598 10.267896 11.108527 10.712659 8.501903 26 H 10.369634 11.012097 11.904379 11.374478 9.100753 27 H 8.349396 8.684927 9.651256 8.966229 6.654618 28 H 6.771856 8.319073 8.852630 9.111192 7.404863 29 H 9.114134 10.692225 11.232336 11.455749 9.632147 30 H 12.549517 13.928148 14.570331 14.572056 12.535410 31 H 11.405879 12.862388 13.469074 13.548668 11.576677 32 H 11.098697 12.661236 13.210786 13.397708 11.512590 33 O 6.812233 7.198072 8.101677 7.555710 5.436267 34 H 6.141878 6.401649 7.303581 6.746198 4.725378 35 H 5.269862 6.305487 6.928746 6.985875 5.384217 36 O 5.710003 6.728445 7.292584 7.395056 5.928010 37 H 6.569419 7.664235 8.233213 8.323586 6.755136 21 22 23 24 25 21 H 0.000000 22 H 3.828404 0.000000 23 H 2.109957 3.075032 0.000000 24 C 4.703493 4.104766 2.599720 0.000000 25 C 6.086868 5.086878 3.981999 1.383389 0.000000 26 H 6.711062 6.102663 4.658817 2.151491 1.083244 27 H 4.285553 4.605834 2.331852 1.084280 2.132993 28 H 5.327511 2.177340 3.814225 3.385185 3.856108 29 H 7.392496 4.529073 5.529582 3.857659 3.401809 30 H 10.150765 7.933037 8.068608 5.621423 4.357706 31 H 9.221877 6.777677 7.219766 5.033062 4.021154 32 H 9.221853 6.582134 7.223177 5.035821 4.023451 33 O 3.284582 3.597411 2.331166 3.412096 4.508390 34 H 2.833598 3.587742 2.566165 4.210754 5.386456 35 H 3.756606 2.558478 2.959537 3.869414 4.858573 36 O 4.498783 3.432232 3.772460 4.414866 5.257766 37 H 5.114994 3.724853 4.014704 4.045717 4.675451 26 27 28 29 30 26 H 0.000000 27 H 2.468460 0.000000 28 H 4.939208 4.288865 0.000000 29 H 4.293456 4.941914 2.428679 0.000000 30 H 4.425979 6.490424 5.941522 3.624225 0.000000 31 H 4.454036 6.020780 4.648630 2.335478 1.780246 32 H 4.456677 6.024834 4.655450 2.346493 1.780433 33 O 5.253791 3.477932 3.711843 5.388288 8.057740 34 H 6.143757 4.196143 4.169119 6.098551 8.944262 35 H 5.628313 4.037264 3.790151 5.433825 8.147179 36 O 5.929995 4.543226 4.515839 5.892532 8.358321 37 H 5.310518 4.292314 4.324037 5.325191 7.541419 31 32 33 34 35 31 H 0.000000 32 H 1.786805 0.000000 33 O 6.848922 7.394193 0.000000 34 H 7.693476 8.189147 0.965525 0.000000 35 H 7.497546 6.838332 4.836577 4.943754 0.000000 36 O 7.883658 7.025423 5.761281 5.891085 0.971500 37 H 7.195225 6.225616 5.928366 6.204397 1.530576 36 37 36 O 0.000000 37 H 0.965326 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.981511 -0.876499 -0.684696 2 8 0 -6.284833 -0.084632 0.277040 3 6 0 -4.934862 0.050350 0.150877 4 6 0 -4.171565 -0.535407 -0.862600 5 6 0 -2.796085 -0.336219 -0.893349 6 6 0 -2.142496 0.442219 0.067449 7 6 0 -0.693474 0.656005 0.084616 8 6 0 0.222800 -0.216468 -0.478351 9 6 0 1.642511 -0.134006 -0.330266 10 6 0 2.302921 0.883322 0.413063 11 6 0 3.671176 0.914233 0.534494 12 6 0 4.451993 -0.071456 -0.088432 13 6 0 3.837840 -1.086554 -0.837143 14 6 0 2.469130 -1.109585 -0.952201 15 1 0 2.000196 -1.895395 -1.532951 16 1 0 4.447535 -1.838774 -1.316579 17 7 0 5.870315 -0.039671 0.032903 18 8 0 6.541307 -0.928768 -0.523005 19 8 0 6.401704 0.877292 0.687494 20 1 0 4.156380 1.695659 1.101528 21 1 0 1.724650 1.661402 0.892936 22 1 0 -0.133013 -0.987958 -1.153198 23 1 0 -0.357250 1.319432 0.867073 24 6 0 -2.933194 1.031365 1.067259 25 6 0 -4.302263 0.839238 1.117273 26 1 0 -4.900543 1.293405 1.897792 27 1 0 -2.458942 1.648581 1.822106 28 1 0 -2.231947 -0.791295 -1.697815 29 1 0 -4.634424 -1.140401 -1.629180 30 1 0 -8.028185 -0.841955 -0.392926 31 1 0 -6.869053 -0.464263 -1.690245 32 1 0 -6.632051 -1.911621 -0.669630 33 8 0 -0.752771 2.554688 -1.069946 34 1 0 0.184549 2.582690 -1.299915 35 1 0 -0.101269 -1.592008 1.332748 36 8 0 -0.156981 -2.262582 2.033489 37 1 0 -1.103759 -2.411015 2.149391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9056511 0.0963624 0.0939329 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.8937401455 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.17D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999976 -0.006961 0.000154 0.000270 Ang= -0.80 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= 26946027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2946 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2688 2373. Error on total polarization charges = 0.02517 SCF Done: E(RB3LYP) = -1012.42264003 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283476 -0.000252717 -0.000174397 2 8 0.000593412 0.000539465 0.000277742 3 6 0.000005517 0.000038991 0.000013131 4 6 -0.000145386 0.000022820 0.000025460 5 6 0.000094751 -0.000040092 0.000052714 6 6 0.000176659 -0.000022593 -0.000293213 7 6 0.001824071 -0.001436844 -0.000873241 8 6 -0.001185477 0.002259795 0.000591138 9 6 -0.000712406 0.000140160 -0.000148548 10 6 -0.000057085 0.000014704 0.000063157 11 6 0.000168369 -0.000057342 -0.000067111 12 6 0.000159696 -0.000066076 0.000166741 13 6 -0.000301219 -0.000093391 -0.000012021 14 6 -0.000019194 -0.000031272 -0.000034409 15 1 0.000005962 0.000011678 0.000014938 16 1 -0.000062100 0.000031583 0.000006747 17 7 -0.000242197 0.000652326 -0.000437570 18 8 0.000516759 0.000577682 0.000458970 19 8 -0.000238239 -0.001153007 -0.000177240 20 1 0.000032871 0.000013197 0.000020112 21 1 -0.000066365 -0.000047751 -0.000032703 22 1 -0.000206032 0.000055980 0.000246486 23 1 0.000036712 -0.000323678 0.000247244 24 6 -0.000217232 0.000012255 0.000099843 25 6 0.000035795 -0.000055323 -0.000022002 26 1 0.000004510 0.000009071 -0.000003270 27 1 0.000020698 -0.000039860 -0.000069485 28 1 0.000129314 -0.000120738 0.000067483 29 1 -0.000029889 -0.000042061 -0.000004716 30 1 -0.000103503 -0.000111381 -0.000062347 31 1 -0.000064160 -0.000050102 -0.000056000 32 1 -0.000040483 -0.000087747 -0.000067466 33 8 0.000092931 -0.000030494 0.000010412 34 1 0.000060737 -0.000044797 -0.000032205 35 1 0.000297146 0.000349675 -0.001036402 36 8 -0.001105046 -0.000622461 0.001170815 37 1 0.000823580 0.000000348 0.000071213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259795 RMS 0.000456520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003127356 RMS 0.000332865 Search for a saddle point. Step number 77 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 71 73 74 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 --- -0.06173 -0.00016 0.00013 0.00283 0.00346 Eigenvalues --- 0.00442 0.00503 0.00531 0.01041 0.01104 Eigenvalues --- 0.01191 0.01423 0.01526 0.01640 0.01689 Eigenvalues --- 0.01697 0.01728 0.01794 0.01867 0.02061 Eigenvalues --- 0.02094 0.02116 0.02215 0.02329 0.02382 Eigenvalues --- 0.02492 0.02607 0.02680 0.02710 0.02726 Eigenvalues --- 0.02860 0.03829 0.04567 0.05079 0.06259 Eigenvalues --- 0.07088 0.07730 0.08412 0.08494 0.09479 Eigenvalues --- 0.10395 0.10584 0.10830 0.11123 0.11226 Eigenvalues --- 0.11521 0.11767 0.11838 0.12035 0.12613 Eigenvalues --- 0.13166 0.13978 0.14778 0.15491 0.15629 Eigenvalues --- 0.16330 0.16755 0.17083 0.17344 0.17997 Eigenvalues --- 0.18848 0.19184 0.19326 0.19837 0.21573 Eigenvalues --- 0.23145 0.23981 0.26796 0.27398 0.27889 Eigenvalues --- 0.28835 0.29477 0.29689 0.32237 0.32979 Eigenvalues --- 0.33144 0.33483 0.33701 0.33864 0.33900 Eigenvalues --- 0.34663 0.34751 0.34897 0.35047 0.35192 Eigenvalues --- 0.35747 0.35944 0.36073 0.36625 0.38071 Eigenvalues --- 0.39028 0.39564 0.40550 0.41438 0.42225 Eigenvalues --- 0.42952 0.43160 0.43518 0.43568 0.44901 Eigenvalues --- 0.45788 0.47062 0.48150 0.48758 0.54172 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 0.84771 -0.19438 -0.18564 0.15252 -0.12646 D36 R14 D27 D26 D35 1 0.12232 -0.12066 0.11751 -0.10653 0.10087 RFO step: Lambda0=4.109770516D-07 Lambda=-1.66463173D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05269766 RMS(Int)= 0.02892004 Iteration 2 RMS(Cart)= 0.02652793 RMS(Int)= 0.00425368 Iteration 3 RMS(Cart)= 0.00439467 RMS(Int)= 0.00008900 Iteration 4 RMS(Cart)= 0.00007378 RMS(Int)= 0.00004507 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69731 0.00079 0.00000 0.00654 0.00654 2.70385 R2 2.05438 0.00007 0.00000 -0.00004 -0.00004 2.05434 R3 2.06466 0.00004 0.00000 -0.00018 -0.00018 2.06448 R4 2.06476 0.00006 0.00000 -0.00014 -0.00014 2.06462 R5 2.57486 -0.00011 0.00000 0.00035 0.00035 2.57521 R6 2.64080 -0.00005 0.00000 -0.00025 -0.00025 2.64055 R7 2.64322 -0.00003 0.00000 -0.00025 -0.00025 2.64297 R8 2.62704 0.00011 0.00000 0.00016 0.00016 2.62719 R9 2.04222 0.00005 0.00000 0.00009 0.00009 2.04230 R10 2.64310 0.00000 0.00000 0.00012 0.00012 2.64322 R11 2.04624 0.00009 0.00000 -0.00036 -0.00036 2.04588 R12 2.76809 -0.00015 0.00000 0.00297 0.00297 2.77106 R13 2.65365 0.00003 0.00000 0.00045 0.00045 2.65410 R14 2.61691 -0.00313 0.00000 0.00818 0.00818 2.62509 R15 2.04005 -0.00008 0.00000 -0.00025 -0.00025 2.03979 R16 4.20078 -0.00005 0.00000 -0.00875 -0.00875 4.19202 R17 2.70192 -0.00082 0.00000 -0.00347 -0.00347 2.69845 R18 2.05035 -0.00009 0.00000 -0.00090 -0.00090 2.04944 R19 4.34111 0.00030 0.00000 0.13204 0.13204 4.47315 R20 2.68822 -0.00013 0.00000 0.00042 0.00042 2.68864 R21 2.68704 -0.00001 0.00000 0.00076 0.00076 2.68779 R22 2.59645 0.00005 0.00000 -0.00046 -0.00046 2.59599 R23 2.04412 -0.00001 0.00000 -0.00029 -0.00029 2.04384 R24 2.65188 -0.00005 0.00000 0.00065 0.00065 2.65254 R25 2.04193 0.00003 0.00000 0.00004 0.00004 2.04198 R26 2.65113 0.00021 0.00000 0.00052 0.00052 2.65165 R27 2.69070 0.00003 0.00000 -0.00120 -0.00120 2.68950 R28 2.59598 -0.00002 0.00000 -0.00038 -0.00038 2.59559 R29 2.04180 -0.00006 0.00000 0.00002 0.00002 2.04182 R30 2.04813 -0.00002 0.00000 0.00007 0.00007 2.04819 R31 2.35251 -0.00034 0.00000 0.00107 0.00107 2.35358 R32 2.35397 -0.00111 0.00000 0.00164 0.00164 2.35561 R33 2.61423 -0.00009 0.00000 -0.00037 -0.00038 2.61385 R34 2.04899 -0.00006 0.00000 -0.00017 -0.00017 2.04882 R35 2.04703 0.00000 0.00000 0.00003 0.00003 2.04706 R36 1.82458 0.00007 0.00000 -0.00112 -0.00112 1.82346 R37 1.83587 0.00139 0.00000 -0.00155 -0.00155 1.83431 R38 1.82420 -0.00079 0.00000 0.00120 0.00120 1.82540 A1 1.84571 0.00019 0.00000 -0.00071 -0.00071 1.84500 A2 1.93966 0.00008 0.00000 -0.00124 -0.00124 1.93842 A3 1.93926 0.00009 0.00000 -0.00089 -0.00089 1.93837 A4 1.91147 -0.00012 0.00000 0.00135 0.00135 1.91282 A5 1.91170 -0.00013 0.00000 0.00054 0.00054 1.91223 A6 1.91476 -0.00011 0.00000 0.00095 0.00095 1.91571 A7 2.06707 0.00017 0.00000 0.00003 0.00003 2.06710 A8 2.17340 0.00001 0.00000 0.00055 0.00055 2.17395 A9 2.02638 -0.00007 0.00000 -0.00001 -0.00001 2.02637 A10 2.08340 0.00006 0.00000 -0.00053 -0.00053 2.08287 A11 2.09026 -0.00007 0.00000 0.00042 0.00042 2.09068 A12 2.11198 0.00002 0.00000 -0.00015 -0.00016 2.11183 A13 2.08093 0.00005 0.00000 -0.00025 -0.00025 2.08068 A14 2.12575 -0.00001 0.00000 0.00052 0.00052 2.12627 A15 2.06201 0.00008 0.00000 -0.00199 -0.00200 2.06001 A16 2.09531 -0.00007 0.00000 0.00155 0.00155 2.09686 A17 2.15500 -0.00031 0.00000 0.00477 0.00477 2.15977 A18 2.04820 0.00001 0.00000 -0.00146 -0.00146 2.04674 A19 2.07994 0.00030 0.00000 -0.00336 -0.00336 2.07658 A20 2.16255 -0.00059 0.00000 0.00091 0.00092 2.16347 A21 1.98917 0.00035 0.00000 0.00174 0.00175 1.99092 A22 1.66311 0.00042 0.00000 0.02119 0.02120 1.68431 A23 2.06662 0.00022 0.00000 -0.00497 -0.00501 2.06162 A24 1.92264 -0.00027 0.00000 -0.00962 -0.00968 1.91296 A25 1.43019 0.00008 0.00000 -0.00631 -0.00635 1.42384 A26 2.18775 0.00011 0.00000 -0.00066 -0.00088 2.18687 A27 2.07585 -0.00025 0.00000 0.00134 0.00132 2.07717 A28 1.53420 0.00021 0.00000 -0.00298 -0.00302 1.53118 A29 2.01646 0.00013 0.00000 -0.00140 -0.00120 2.01526 A30 1.66389 -0.00005 0.00000 -0.02700 -0.02700 1.63688 A31 1.58913 -0.00012 0.00000 0.04134 0.04135 1.63048 A32 2.16077 -0.00002 0.00000 -0.00031 -0.00031 2.16045 A33 2.08561 -0.00004 0.00000 0.00040 0.00040 2.08601 A34 2.03681 0.00006 0.00000 -0.00008 -0.00008 2.03673 A35 2.12302 -0.00003 0.00000 -0.00006 -0.00006 2.12296 A36 2.09213 -0.00007 0.00000 -0.00187 -0.00187 2.09026 A37 2.06801 0.00011 0.00000 0.00192 0.00192 2.06992 A38 2.09331 0.00008 0.00000 0.00033 0.00033 2.09364 A39 2.10576 -0.00002 0.00000 -0.00011 -0.00011 2.10566 A40 2.08410 -0.00006 0.00000 -0.00024 -0.00024 2.08386 A41 2.09619 -0.00009 0.00000 -0.00039 -0.00039 2.09580 A42 2.09525 -0.00059 0.00000 0.00018 0.00018 2.09542 A43 2.09174 0.00068 0.00000 0.00022 0.00022 2.09196 A44 2.08633 -0.00001 0.00000 0.00020 0.00020 2.08653 A45 2.08693 0.00004 0.00000 -0.00019 -0.00019 2.08675 A46 2.10992 -0.00003 0.00000 -0.00001 -0.00001 2.10991 A47 2.13067 -0.00000 0.00000 -0.00001 -0.00001 2.13066 A48 2.07178 -0.00000 0.00000 0.00005 0.00005 2.07183 A49 2.08073 0.00000 0.00000 -0.00004 -0.00004 2.08069 A50 2.07476 0.00105 0.00000 0.00034 0.00033 2.07510 A51 2.07847 -0.00017 0.00000 -0.00110 -0.00111 2.07736 A52 2.12995 -0.00088 0.00000 0.00074 0.00073 2.13068 A53 2.12318 -0.00002 0.00000 0.00113 0.00112 2.12431 A54 2.08083 -0.00005 0.00000 -0.00121 -0.00121 2.07962 A55 2.07916 0.00007 0.00000 0.00010 0.00010 2.07926 A56 2.09548 0.00002 0.00000 -0.00002 -0.00002 2.09546 A57 2.07659 -0.00000 0.00000 0.00007 0.00007 2.07666 A58 2.11111 -0.00002 0.00000 -0.00005 -0.00005 2.11107 A59 1.69369 -0.00004 0.00000 -0.04491 -0.04491 1.64878 A60 1.82243 0.00044 0.00000 -0.00167 -0.00167 1.82075 A61 3.21303 0.00004 0.00000 0.00682 0.00682 3.21984 A62 3.01784 0.00026 0.00000 0.04407 0.04407 3.06191 D1 -3.13943 -0.00004 0.00000 -0.00318 -0.00318 3.14058 D2 -1.06659 -0.00002 0.00000 -0.00264 -0.00264 -1.06923 D3 1.07085 -0.00005 0.00000 -0.00292 -0.00292 1.06793 D4 0.00039 -0.00001 0.00000 -0.00850 -0.00850 -0.00811 D5 3.13878 0.00003 0.00000 -0.00540 -0.00540 3.13338 D6 -3.13684 0.00000 0.00000 0.00208 0.00208 -3.13476 D7 0.00909 -0.00002 0.00000 -0.00106 -0.00106 0.00803 D8 0.00805 -0.00003 0.00000 -0.00112 -0.00111 0.00694 D9 -3.12920 -0.00005 0.00000 -0.00426 -0.00426 -3.13345 D10 -3.14153 -0.00001 0.00000 -0.00371 -0.00371 3.13794 D11 -0.00109 -0.00001 0.00000 -0.00203 -0.00203 -0.00312 D12 -0.00297 0.00002 0.00000 -0.00078 -0.00078 -0.00375 D13 3.13748 0.00002 0.00000 0.00090 0.00090 3.13838 D14 -0.00149 -0.00000 0.00000 0.00029 0.00029 -0.00120 D15 -3.12748 -0.00007 0.00000 -0.00545 -0.00545 -3.13293 D16 3.13584 0.00002 0.00000 0.00338 0.00337 3.13922 D17 0.00984 -0.00004 0.00000 -0.00236 -0.00236 0.00748 D18 3.12113 -0.00001 0.00000 -0.00279 -0.00280 3.11833 D19 -0.00986 0.00004 0.00000 0.00236 0.00236 -0.00750 D20 -0.03635 0.00005 0.00000 0.00302 0.00302 -0.03333 D21 3.11585 0.00011 0.00000 0.00818 0.00818 3.12403 D22 -0.43318 0.00026 0.00000 0.06679 0.06676 -0.36642 D23 3.09509 0.00027 0.00000 0.07449 0.07449 -3.11361 D24 1.63740 -0.00002 0.00000 0.07206 0.07210 1.70949 D25 2.69763 0.00020 0.00000 0.06156 0.06153 2.75916 D26 -0.05729 0.00021 0.00000 0.06926 0.06926 0.01197 D27 -1.51498 -0.00008 0.00000 0.06683 0.06686 -1.44812 D28 0.01508 -0.00005 0.00000 -0.00430 -0.00430 0.01078 D29 -3.13172 -0.00002 0.00000 -0.00125 -0.00124 -3.13296 D30 -3.11638 0.00000 0.00000 0.00057 0.00056 -3.11583 D31 0.02000 0.00004 0.00000 0.00362 0.00361 0.02361 D32 -2.98961 -0.00015 0.00000 0.00033 0.00032 -2.98929 D33 0.24089 -0.00007 0.00000 0.01066 0.01065 0.25154 D34 -1.33063 -0.00006 0.00000 -0.03491 -0.03492 -1.36555 D35 -0.25056 -0.00015 0.00000 -0.00624 -0.00626 -0.25682 D36 2.97993 -0.00007 0.00000 0.00408 0.00408 2.98401 D37 1.40842 -0.00006 0.00000 -0.04149 -0.04150 1.36692 D38 1.34909 -0.00011 0.00000 -0.02102 -0.02100 1.32809 D39 -1.70360 -0.00004 0.00000 -0.01069 -0.01066 -1.71427 D40 3.00807 -0.00002 0.00000 -0.05626 -0.05624 2.95183 D41 -2.86424 0.00031 0.00000 0.41624 0.41624 -2.44800 D42 -0.61093 -0.00024 0.00000 0.42488 0.42484 -0.18609 D43 1.43774 0.00001 0.00000 0.41715 0.41718 1.85493 D44 -0.01515 0.00013 0.00000 0.01390 0.01391 -0.00124 D45 3.12842 0.00014 0.00000 0.01371 0.01371 -3.14105 D46 3.04023 0.00004 0.00000 0.00401 0.00401 3.04425 D47 -0.09939 0.00005 0.00000 0.00382 0.00382 -0.09557 D48 -1.60711 -0.00010 0.00000 0.03686 0.03685 -1.57026 D49 1.53646 -0.00009 0.00000 0.03666 0.03665 1.57311 D50 0.88644 -0.00014 0.00000 0.00468 0.00448 0.89092 D51 3.07650 -0.00002 0.00000 0.00114 0.00156 3.07806 D52 -1.18940 0.00010 0.00000 0.00314 0.00291 -1.18649 D53 3.13304 0.00002 0.00000 -0.00190 -0.00190 3.13114 D54 -0.01665 0.00001 0.00000 -0.00443 -0.00443 -0.02108 D55 -0.01048 0.00001 0.00000 -0.00171 -0.00171 -0.01219 D56 3.12302 -0.00000 0.00000 -0.00424 -0.00423 3.11878 D57 -3.13358 -0.00003 0.00000 0.00008 0.00008 -3.13350 D58 0.00607 -0.00001 0.00000 -0.00022 -0.00022 0.00585 D59 0.00985 -0.00001 0.00000 -0.00010 -0.00010 0.00975 D60 -3.13368 -0.00000 0.00000 -0.00040 -0.00040 -3.13408 D61 0.00466 0.00000 0.00000 0.00233 0.00233 0.00699 D62 3.13954 0.00000 0.00000 0.00041 0.00041 3.13995 D63 -3.12894 0.00002 0.00000 0.00484 0.00484 -3.12410 D64 0.00594 0.00001 0.00000 0.00292 0.00292 0.00886 D65 0.00233 -0.00001 0.00000 -0.00113 -0.00113 0.00120 D66 3.13868 -0.00000 0.00000 0.00027 0.00027 3.13896 D67 -3.13264 -0.00000 0.00000 0.00077 0.00077 -3.13187 D68 0.00372 0.00000 0.00000 0.00217 0.00217 0.00589 D69 -0.00297 0.00000 0.00000 -0.00064 -0.00064 -0.00362 D70 3.13714 0.00000 0.00000 0.00034 0.00034 3.13748 D71 -3.13934 -0.00000 0.00000 -0.00204 -0.00204 -3.14138 D72 0.00077 -0.00000 0.00000 -0.00105 -0.00105 -0.00028 D73 3.13532 -0.00019 0.00000 0.01014 0.01014 -3.13773 D74 -0.00992 0.00029 0.00000 0.00273 0.00273 -0.00719 D75 -0.01149 -0.00018 0.00000 0.01153 0.01153 0.00004 D76 3.12645 0.00029 0.00000 0.00412 0.00412 3.13058 D77 -0.00336 0.00001 0.00000 0.00125 0.00124 -0.00212 D78 3.14018 -0.00000 0.00000 0.00155 0.00155 -3.14145 D79 3.13973 0.00001 0.00000 0.00025 0.00025 3.13998 D80 0.00009 -0.00000 0.00000 0.00055 0.00055 0.00064 D81 -0.00889 0.00002 0.00000 0.00357 0.00357 -0.00532 D82 3.13387 0.00002 0.00000 0.00186 0.00186 3.13573 D83 3.13790 -0.00001 0.00000 0.00053 0.00052 3.13842 D84 -0.00252 -0.00001 0.00000 -0.00119 -0.00119 -0.00371 Item Value Threshold Converged? Maximum Force 0.003127 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.407195 0.001800 NO RMS Displacement 0.064901 0.001200 NO Predicted change in Energy=-1.156127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.038625 -0.932975 -0.212696 2 8 0 -6.307101 0.044638 0.533217 3 6 0 -4.960817 0.133226 0.341537 4 6 0 -4.229833 -0.675080 -0.532990 5 6 0 -2.854703 -0.504083 -0.645135 6 6 0 -2.168801 0.463394 0.096473 7 6 0 -0.717231 0.661149 0.032322 8 6 0 0.178391 -0.303336 -0.411898 9 6 0 1.600661 -0.211789 -0.323396 10 6 0 2.288449 0.899209 0.239536 11 6 0 3.659722 0.935716 0.313240 12 6 0 4.417066 -0.137441 -0.181764 13 6 0 3.775234 -1.246770 -0.753069 14 6 0 2.403632 -1.275647 -0.819817 15 1 0 1.913495 -2.135243 -1.262088 16 1 0 4.366549 -2.066503 -1.134951 17 7 0 5.837968 -0.100477 -0.109435 18 8 0 6.488664 -1.062591 -0.558993 19 8 0 6.392322 0.897857 0.390431 20 1 0 4.165714 1.788445 0.742717 21 1 0 1.727249 1.745129 0.612674 22 1 0 -0.200830 -1.165322 -0.949813 23 1 0 -0.348555 1.433133 0.690539 24 6 0 -2.927915 1.269911 0.960107 25 6 0 -4.296098 1.111746 1.087675 26 1 0 -4.868864 1.737173 1.761640 27 1 0 -2.428369 2.035127 1.543516 28 1 0 -2.317682 -1.140229 -1.337249 29 1 0 -4.717218 -1.434355 -1.127933 30 1 0 -8.074945 -0.824983 0.097442 31 1 0 -6.956533 -0.749709 -1.286556 32 1 0 -6.691286 -1.942983 0.017300 33 8 0 -0.757464 2.355187 -1.399312 34 1 0 0.012901 2.052663 -1.895410 35 1 0 -0.042864 -1.346989 1.701146 36 8 0 -0.052197 -1.838140 2.538344 37 1 0 -0.990352 -1.961980 2.732271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430818 0.000000 3 C 2.400260 1.362743 0.000000 4 C 2.838734 2.443324 1.397317 0.000000 5 C 4.228020 3.688991 2.411514 1.390251 0.000000 6 C 5.075492 4.182299 2.822130 2.437252 1.398734 7 C 6.523901 5.646027 4.287462 3.800455 2.526955 8 C 7.247169 6.563226 5.212457 4.425528 3.048666 9 C 8.670041 7.958155 6.604101 5.852625 4.476519 10 C 9.516077 8.642917 7.290335 6.750050 5.404062 11 C 10.873051 10.008994 8.657856 8.096656 6.740122 12 C 11.483322 10.749516 9.396371 8.670713 7.295736 13 C 10.831898 10.245767 8.911854 8.028471 6.672279 14 C 9.467959 8.913514 7.587409 6.666769 5.317511 15 H 9.093246 8.692134 7.414427 6.356425 5.077108 16 H 11.498410 11.007565 9.696317 8.729043 7.404563 17 N 12.903890 12.162925 10.810724 10.093076 8.718510 18 O 13.532341 12.889937 11.546928 10.725531 9.360441 19 O 13.568569 12.728854 11.378964 10.777616 9.409852 20 H 11.569622 10.619068 9.284086 8.842035 7.514525 21 H 9.202936 8.212719 6.884909 6.531216 5.256932 22 H 6.881335 6.399213 5.100126 4.080067 2.751928 23 H 7.153414 6.120207 4.804635 4.583220 3.437675 24 C 4.808961 3.619727 2.409848 2.776205 2.393578 25 C 3.659686 2.343134 1.398597 2.413234 2.773294 26 H 3.966807 2.538153 2.144246 3.390082 3.856506 27 H 5.757462 4.475188 3.387517 3.860359 3.379282 28 H 4.857455 4.562676 3.380262 2.125915 1.082633 29 H 2.545186 2.733965 2.162405 1.080741 2.137162 30 H 1.087110 2.017775 3.267345 3.899334 5.282549 31 H 1.092475 2.089097 2.722709 2.829899 4.158937 32 H 1.092547 2.089116 2.722186 2.822968 4.150737 33 O 7.188397 6.314410 5.063185 4.689390 3.625276 34 H 7.840254 7.062068 5.781525 5.224706 4.040209 35 H 7.264632 6.522373 5.312799 4.793071 3.757921 36 O 7.562917 6.832950 5.727721 5.313985 4.446154 37 H 6.805386 6.093453 5.086264 4.776220 4.124093 6 7 8 9 10 6 C 0.000000 7 C 1.466382 0.000000 8 C 2.521037 1.389137 0.000000 9 C 3.852402 2.502235 1.427958 0.000000 10 C 4.480790 3.022205 2.514522 1.422765 0.000000 11 C 5.851646 4.394544 3.765732 2.441681 1.373738 12 C 6.619068 5.200441 4.248158 2.820944 2.404818 13 C 6.243231 4.943606 3.734132 2.446339 2.793031 14 C 4.977047 3.770559 2.462414 1.422320 2.421879 15 H 5.026305 4.051670 2.662572 2.163027 3.406371 16 H 7.115306 5.886207 4.601329 3.427641 3.873392 17 N 8.029240 6.600819 5.671282 4.244166 3.704085 18 O 8.815326 7.432756 6.357487 4.967086 4.704053 19 O 8.577179 7.122501 6.379619 4.969998 4.106647 20 H 6.503804 5.061483 4.648379 3.423015 2.137301 21 H 4.133826 2.736294 2.764944 2.172965 1.081553 22 H 2.760497 2.137114 1.084519 2.132368 3.445773 23 H 2.146300 1.079412 2.123291 2.744681 2.728052 24 C 1.404488 2.473560 3.742545 4.934654 5.278929 25 C 2.434797 3.758337 4.926686 6.206016 6.642347 26 H 3.418426 4.624330 5.861974 7.071109 7.365196 27 H 2.152128 2.664492 4.010892 4.976653 5.023848 28 H 2.156231 2.771666 2.790528 4.152507 5.278447 29 H 3.405151 4.662320 5.075323 6.485179 7.509652 30 H 6.045035 7.506583 8.285476 9.704146 10.506805 31 H 5.129012 6.531374 7.202182 8.628013 9.514073 32 H 5.123454 6.516982 7.075671 8.477587 9.421416 33 O 2.794303 2.218324 2.986395 3.647974 3.752769 34 H 3.354579 2.487078 2.789073 3.181187 3.326645 35 H 3.220570 2.696732 2.367091 2.844051 3.552004 36 O 3.967342 3.601230 3.333574 3.683274 4.272730 37 H 3.770757 3.774271 3.742039 4.371912 5.015044 11 12 13 14 15 11 C 0.000000 12 C 1.403661 0.000000 13 C 2.431791 1.403193 0.000000 14 C 2.784189 2.399279 1.373528 0.000000 15 H 3.868043 3.380263 2.124748 1.083856 0.000000 16 H 3.407372 2.152301 1.080485 2.139580 2.457308 17 N 2.448899 1.423222 2.446043 3.698693 4.568410 18 O 3.571685 2.299940 2.726589 4.098890 4.751536 19 O 2.733953 2.302365 3.571578 4.700901 5.656006 20 H 1.080567 2.151018 3.406227 3.864596 4.948440 21 H 2.116426 3.377916 3.874398 3.410955 4.313549 22 H 4.573131 4.792849 3.981761 2.610037 2.347048 23 H 4.056607 5.093011 5.125575 4.146469 4.654346 24 C 6.627751 7.565266 7.362124 6.170364 6.322379 25 C 7.995362 8.893322 8.607981 7.363733 7.390763 26 H 8.687749 9.670548 9.484098 8.284336 8.374899 27 H 6.307705 7.386246 7.384433 6.316234 6.641927 28 H 6.539344 6.906342 6.121784 4.751514 4.347248 29 H 8.824248 9.274286 8.502791 7.129281 6.669003 30 H 11.867984 12.514033 11.888146 10.528298 10.165335 31 H 10.867607 11.443522 10.756510 9.386541 8.977622 32 H 10.747923 11.255891 10.517899 9.157709 8.701497 33 O 4.945631 5.871233 5.825554 4.848845 5.226549 34 H 4.407381 5.208628 5.132870 4.236761 4.642404 35 H 4.565761 4.989924 4.539944 3.513644 3.637230 36 O 5.140399 5.501425 5.082553 4.198183 4.288997 37 H 5.989286 6.407864 5.947263 4.960597 4.941382 16 17 18 19 20 16 H 0.000000 17 N 2.661206 0.000000 18 O 2.417217 1.245460 0.000000 19 O 3.901023 1.246534 2.180377 0.000000 20 H 4.292621 2.662823 3.901148 2.423848 0.000000 21 H 4.954658 4.563520 5.650413 4.746596 2.442314 22 H 4.659115 6.189282 6.701688 7.037231 5.536795 23 H 6.149152 6.423783 7.384953 6.768753 4.528531 24 C 8.290364 8.936587 9.819378 9.345041 7.115878 25 C 9.491195 10.276277 11.124314 10.713274 8.495833 26 H 10.399569 11.023345 11.925496 11.375368 9.091999 27 H 8.376662 8.696286 9.671085 8.968143 6.647110 28 H 6.751137 8.312836 8.841009 9.110590 7.412005 29 H 9.105739 10.687775 11.226473 11.452796 9.632874 30 H 12.563874 13.933300 14.580332 14.572435 12.533161 31 H 11.400400 12.864928 13.468503 13.554287 11.587258 32 H 11.118392 12.664639 13.221886 13.393670 11.503227 33 O 6.773236 7.154984 8.055663 7.513084 5.398812 34 H 6.041529 6.461976 7.309331 6.874276 4.927006 35 H 5.291887 6.278231 6.917367 6.940385 5.334948 36 O 5.750701 6.687619 7.278587 7.323322 5.845269 37 H 6.607778 7.626693 8.220523 8.256317 6.678999 21 22 23 24 25 21 H 0.000000 22 H 3.824864 0.000000 23 H 2.100564 3.076451 0.000000 24 C 4.692238 4.124942 2.598539 0.000000 25 C 6.075156 5.109562 3.980465 1.383190 0.000000 26 H 6.695439 6.129193 4.655415 2.151296 1.083258 27 H 4.268458 4.628337 2.327143 1.084190 2.132799 28 H 5.337505 2.152162 3.822509 3.385115 3.855617 29 H 7.393916 4.527899 5.533042 3.856756 3.401308 30 H 10.146623 7.950740 8.071428 5.623583 4.360180 31 H 9.232517 6.776847 7.234575 5.035486 4.022425 32 H 9.210232 6.608031 7.216761 5.037313 4.026661 33 O 3.254851 3.592474 2.320532 3.384604 4.500354 34 H 3.053531 3.360842 2.683580 4.173138 5.324622 35 H 3.725490 2.661869 2.973862 3.964950 4.950932 36 O 4.440096 3.555561 3.768745 4.518912 5.368143 37 H 5.061691 3.849124 4.013399 4.164113 4.804211 26 27 28 29 30 26 H 0.000000 27 H 2.468273 0.000000 28 H 4.938733 4.288816 0.000000 29 H 4.293160 4.940929 2.426540 0.000000 30 H 4.428674 6.492702 5.941700 3.625908 0.000000 31 H 4.453588 6.022366 4.655536 2.347005 1.781000 32 H 4.461781 6.027201 4.648400 2.338205 1.780691 33 O 5.222755 3.399206 3.828324 5.487616 8.117837 34 H 6.107796 4.217383 3.992207 5.926411 8.812806 35 H 5.727652 4.141762 3.801236 5.464514 8.207234 36 O 6.048671 4.651674 4.543096 5.947020 8.446832 37 H 5.446900 4.411110 4.358678 5.391576 7.643726 31 32 33 34 35 31 H 0.000000 32 H 1.787261 0.000000 33 O 6.934086 7.462660 0.000000 34 H 7.536378 8.035531 0.964933 0.000000 35 H 7.555258 6.884189 4.881558 4.949340 0.000000 36 O 7.967710 7.102404 5.795388 5.899217 0.970678 37 H 7.294922 6.314433 5.980146 6.208004 1.529433 36 37 36 O 0.000000 37 H 0.965960 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.991045 -0.904782 -0.665548 2 8 0 -6.295836 -0.070240 0.265830 3 6 0 -4.944932 0.057395 0.139986 4 6 0 -4.176095 -0.580592 -0.836927 5 6 0 -2.799946 -0.385705 -0.869022 6 6 0 -2.150075 0.439393 0.054741 7 6 0 -0.699441 0.652543 0.077245 8 6 0 0.221197 -0.214163 -0.498038 9 6 0 1.638592 -0.132593 -0.345061 10 6 0 2.294767 0.865263 0.428229 11 6 0 3.662303 0.895007 0.555182 12 6 0 4.447655 -0.070408 -0.094018 13 6 0 3.837670 -1.064920 -0.873642 14 6 0 2.469488 -1.088380 -0.992421 15 1 0 2.004010 -1.859045 -1.595869 16 1 0 4.450497 -1.801626 -1.372796 17 7 0 5.864830 -0.039727 0.033401 18 8 0 6.540847 -0.904371 -0.555294 19 8 0 6.391018 0.857677 0.720160 20 1 0 4.144132 1.661244 1.145391 21 1 0 1.712040 1.629436 0.924441 22 1 0 -0.130195 -0.969782 -1.192116 23 1 0 -0.361637 1.298326 0.873475 24 6 0 -2.946639 1.077397 1.019636 25 6 0 -4.316505 0.892460 1.069405 26 1 0 -4.918465 1.386543 1.822382 27 1 0 -2.475458 1.730344 1.745665 28 1 0 -2.232981 -0.887319 -1.642992 29 1 0 -4.634802 -1.225598 -1.572831 30 1 0 -8.038330 -0.858244 -0.377737 31 1 0 -6.874945 -0.534815 -1.686893 32 1 0 -6.640499 -1.937778 -0.604752 33 8 0 -0.710248 2.572056 -1.034651 34 1 0 0.079644 2.365470 -1.548935 35 1 0 -0.059398 -1.614796 1.389451 36 8 0 -0.091433 -2.245780 2.126368 37 1 0 -1.034150 -2.406490 2.262517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8959643 0.0962080 0.0938813 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.2752503193 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.05D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999986 0.005285 -0.000282 -0.000412 Ang= 0.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26946027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1378. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 735 51. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1616. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2947 337. Error on total polarization charges = 0.02497 SCF Done: E(RB3LYP) = -1012.42247302 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 0.000743550 0.000784762 0.000719301 2 8 -0.000169801 -0.000552763 -0.000700300 3 6 -0.000389380 -0.000164904 -0.000034759 4 6 -0.000094581 0.000048292 -0.000066481 5 6 0.000206525 -0.000080102 -0.000099206 6 6 0.000888146 0.000252685 0.000139804 7 6 0.002695124 -0.003530206 -0.001333749 8 6 -0.003142567 0.003951165 0.001106153 9 6 -0.000480494 0.000080334 0.000137251 10 6 0.000250675 0.000180094 0.000051681 11 6 -0.000098939 0.000061851 -0.000035471 12 6 0.000572056 -0.000347040 0.000459641 13 6 -0.000400330 -0.000149071 0.000031711 14 6 0.000159555 -0.000149765 -0.000022236 15 1 -0.000008112 0.000028623 -0.000007001 16 1 -0.000063366 0.000030990 0.000006645 17 7 -0.000816445 0.001492178 -0.001373059 18 8 0.000654921 0.000655913 0.001030671 19 8 -0.000008376 -0.001814320 -0.000122532 20 1 0.000031480 -0.000015116 0.000030823 21 1 0.000089705 -0.000084820 0.000031261 22 1 -0.000431186 -0.000175632 0.000355386 23 1 -0.000322614 -0.000140223 -0.000089704 24 6 -0.000244200 0.000040420 0.000208615 25 6 0.000199365 0.000064806 0.000124748 26 1 0.000008322 -0.000004041 0.000012263 27 1 -0.000013601 -0.000020882 -0.000009191 28 1 0.000173811 -0.000094537 -0.000047347 29 1 -0.000002464 0.000002200 -0.000021559 30 1 -0.000025137 -0.000037680 -0.000066952 31 1 -0.000036426 -0.000041738 -0.000006728 32 1 -0.000075998 -0.000015469 -0.000049521 33 8 -0.000149748 -0.000602762 0.000025509 34 1 0.000296372 0.000235542 0.000021139 35 1 0.000378545 0.000620169 -0.001204543 36 8 -0.001752879 -0.000564236 0.000791911 37 1 0.001378492 0.000055283 0.000005826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951165 RMS 0.000806924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005489139 RMS 0.000515261 Search for a saddle point. Step number 78 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 55 74 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 --- -0.06146 -0.00007 0.00059 0.00263 0.00345 Eigenvalues --- 0.00438 0.00515 0.00543 0.01040 0.01109 Eigenvalues --- 0.01180 0.01422 0.01526 0.01642 0.01680 Eigenvalues --- 0.01698 0.01727 0.01784 0.01869 0.02063 Eigenvalues --- 0.02095 0.02115 0.02215 0.02329 0.02382 Eigenvalues --- 0.02492 0.02608 0.02680 0.02710 0.02726 Eigenvalues --- 0.02860 0.03828 0.04571 0.05013 0.06288 Eigenvalues --- 0.07108 0.07769 0.08411 0.08495 0.09463 Eigenvalues --- 0.10397 0.10590 0.10837 0.11123 0.11227 Eigenvalues --- 0.11522 0.11771 0.11845 0.12052 0.12614 Eigenvalues --- 0.13182 0.13976 0.14813 0.15466 0.15627 Eigenvalues --- 0.16333 0.16754 0.17084 0.17329 0.17996 Eigenvalues --- 0.18849 0.19184 0.19331 0.19837 0.21574 Eigenvalues --- 0.23140 0.23971 0.26816 0.27429 0.27893 Eigenvalues --- 0.28873 0.29515 0.29701 0.32220 0.32983 Eigenvalues --- 0.33142 0.33483 0.33714 0.33868 0.33911 Eigenvalues --- 0.34664 0.34752 0.34900 0.35047 0.35190 Eigenvalues --- 0.35752 0.35963 0.36082 0.36635 0.38078 Eigenvalues --- 0.39038 0.39624 0.40613 0.41445 0.42269 Eigenvalues --- 0.42956 0.43174 0.43523 0.43582 0.44910 Eigenvalues --- 0.45797 0.47063 0.48151 0.48759 0.54195 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 -0.84772 0.19476 0.18525 -0.15070 0.12272 D27 D36 R14 D26 D24 1 -0.12201 -0.12155 0.11787 0.10235 -0.10163 RFO step: Lambda0=3.434266621D-10 Lambda=-3.81919487D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03868908 RMS(Int)= 0.00387689 Iteration 2 RMS(Cart)= 0.00550655 RMS(Int)= 0.00003122 Iteration 3 RMS(Cart)= 0.00003283 RMS(Int)= 0.00000987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70385 -0.00109 0.00000 -0.00679 -0.00679 2.69707 R2 2.05434 0.00000 0.00000 0.00027 0.00027 2.05461 R3 2.06448 -0.00001 0.00000 0.00032 0.00032 2.06480 R4 2.06462 -0.00001 0.00000 0.00040 0.00040 2.06502 R5 2.57521 -0.00045 0.00000 -0.00119 -0.00119 2.57402 R6 2.64055 0.00004 0.00000 -0.00009 -0.00009 2.64046 R7 2.64297 0.00018 0.00000 0.00050 0.00050 2.64346 R8 2.62719 0.00002 0.00000 0.00031 0.00031 2.62750 R9 2.04230 0.00001 0.00000 0.00005 0.00005 2.04235 R10 2.64322 -0.00003 0.00000 -0.00006 -0.00006 2.64317 R11 2.04588 0.00017 0.00000 0.00043 0.00043 2.04631 R12 2.77106 -0.00117 0.00000 -0.00355 -0.00355 2.76751 R13 2.65410 0.00012 0.00000 0.00015 0.00015 2.65425 R14 2.62509 -0.00549 0.00000 -0.01917 -0.01917 2.60592 R15 2.03979 -0.00027 0.00000 -0.00047 -0.00047 2.03932 R16 4.19202 -0.00031 0.00000 -0.00430 -0.00430 4.18772 R17 2.69845 -0.00011 0.00000 0.00151 0.00151 2.69996 R18 2.04944 0.00011 0.00000 0.00056 0.00056 2.05000 R19 4.47315 -0.00041 0.00000 -0.06142 -0.06142 4.41173 R20 2.68864 0.00020 0.00000 0.00019 0.00019 2.68883 R21 2.68779 0.00016 0.00000 0.00012 0.00012 2.68792 R22 2.59599 -0.00007 0.00000 -0.00005 -0.00005 2.59594 R23 2.04384 -0.00010 0.00000 -0.00002 -0.00002 2.04382 R24 2.65254 0.00007 0.00000 0.00010 0.00010 2.65264 R25 2.04198 0.00002 0.00000 0.00003 0.00003 2.04200 R26 2.65165 0.00025 0.00000 0.00029 0.00029 2.65194 R27 2.68950 -0.00019 0.00000 -0.00116 -0.00116 2.68834 R28 2.59559 -0.00006 0.00000 -0.00006 -0.00006 2.59553 R29 2.04182 -0.00006 0.00000 -0.00002 -0.00002 2.04180 R30 2.04819 -0.00002 0.00000 -0.00012 -0.00012 2.04807 R31 2.35358 -0.00054 0.00000 -0.00113 -0.00113 2.35245 R32 2.35561 -0.00150 0.00000 -0.00400 -0.00400 2.35160 R33 2.61385 -0.00019 0.00000 -0.00049 -0.00049 2.61336 R34 2.04882 -0.00003 0.00000 -0.00008 -0.00008 2.04874 R35 2.04706 0.00000 0.00000 -0.00000 -0.00000 2.04706 R36 1.82346 0.00015 0.00000 0.00079 0.00079 1.82425 R37 1.83431 0.00095 0.00000 0.00348 0.00348 1.83780 R38 1.82540 -0.00135 0.00000 -0.00429 -0.00429 1.82111 A1 1.84500 0.00008 0.00000 0.00221 0.00220 1.84720 A2 1.93842 0.00005 0.00000 0.00211 0.00211 1.94053 A3 1.93837 0.00010 0.00000 0.00172 0.00172 1.94009 A4 1.91282 -0.00008 0.00000 -0.00237 -0.00237 1.91045 A5 1.91223 -0.00008 0.00000 -0.00166 -0.00166 1.91058 A6 1.91571 -0.00007 0.00000 -0.00198 -0.00198 1.91373 A7 2.06710 -0.00011 0.00000 0.00038 0.00038 2.06748 A8 2.17395 -0.00004 0.00000 -0.00040 -0.00040 2.17355 A9 2.02637 -0.00007 0.00000 -0.00016 -0.00016 2.02621 A10 2.08287 0.00011 0.00000 0.00057 0.00056 2.08343 A11 2.09068 -0.00007 0.00000 -0.00038 -0.00038 2.09030 A12 2.11183 0.00004 0.00000 0.00006 0.00006 2.11189 A13 2.08068 0.00003 0.00000 0.00032 0.00032 2.08100 A14 2.12627 -0.00011 0.00000 -0.00043 -0.00043 2.12584 A15 2.06001 0.00015 0.00000 0.00108 0.00108 2.06109 A16 2.09686 -0.00004 0.00000 -0.00065 -0.00065 2.09621 A17 2.15977 -0.00073 0.00000 -0.00422 -0.00422 2.15554 A18 2.04674 0.00023 0.00000 0.00088 0.00088 2.04762 A19 2.07658 0.00050 0.00000 0.00336 0.00336 2.07994 A20 2.16347 -0.00065 0.00000 -0.00324 -0.00327 2.16020 A21 1.99092 0.00008 0.00000 -0.00323 -0.00323 1.98769 A22 1.68431 0.00041 0.00000 -0.00745 -0.00748 1.67682 A23 2.06162 0.00056 0.00000 0.00885 0.00885 2.07047 A24 1.91296 -0.00023 0.00000 -0.00264 -0.00268 1.91029 A25 1.42384 0.00000 0.00000 0.00552 0.00552 1.42937 A26 2.18687 0.00043 0.00000 0.00418 0.00416 2.19103 A27 2.07717 -0.00051 0.00000 -0.00419 -0.00418 2.07299 A28 1.53118 -0.00007 0.00000 0.00939 0.00938 1.54056 A29 2.01526 0.00010 0.00000 0.00090 0.00086 2.01612 A30 1.63688 0.00002 0.00000 -0.00171 -0.00173 1.63515 A31 1.63048 -0.00014 0.00000 -0.01849 -0.01849 1.61199 A32 2.16045 0.00041 0.00000 0.00092 0.00092 2.16137 A33 2.08601 -0.00028 0.00000 -0.00074 -0.00074 2.08526 A34 2.03673 -0.00013 0.00000 -0.00018 -0.00018 2.03655 A35 2.12296 0.00002 0.00000 -0.00014 -0.00014 2.12281 A36 2.09026 0.00003 0.00000 0.00064 0.00064 2.09090 A37 2.06992 -0.00006 0.00000 -0.00047 -0.00048 2.06945 A38 2.09364 0.00014 0.00000 0.00045 0.00045 2.09408 A39 2.10566 -0.00004 0.00000 0.00012 0.00012 2.10577 A40 2.08386 -0.00010 0.00000 -0.00055 -0.00055 2.08331 A41 2.09580 -0.00016 0.00000 -0.00038 -0.00038 2.09541 A42 2.09542 -0.00050 0.00000 -0.00218 -0.00218 2.09324 A43 2.09196 0.00066 0.00000 0.00256 0.00256 2.09452 A44 2.08653 0.00004 0.00000 0.00001 0.00001 2.08654 A45 2.08675 0.00001 0.00000 0.00024 0.00024 2.08698 A46 2.10991 -0.00006 0.00000 -0.00025 -0.00025 2.10966 A47 2.13066 0.00009 0.00000 0.00027 0.00027 2.13093 A48 2.07183 -0.00006 0.00000 -0.00039 -0.00039 2.07144 A49 2.08069 -0.00003 0.00000 0.00012 0.00012 2.08081 A50 2.07510 0.00117 0.00000 0.00323 0.00319 2.07828 A51 2.07736 0.00032 0.00000 0.00208 0.00203 2.07939 A52 2.13068 -0.00148 0.00000 -0.00514 -0.00518 2.12549 A53 2.12431 -0.00013 0.00000 -0.00052 -0.00052 2.12379 A54 2.07962 0.00007 0.00000 0.00018 0.00018 2.07980 A55 2.07926 0.00006 0.00000 0.00034 0.00034 2.07960 A56 2.09546 -0.00002 0.00000 -0.00011 -0.00011 2.09534 A57 2.07666 0.00002 0.00000 -0.00009 -0.00009 2.07657 A58 2.11107 0.00000 0.00000 0.00020 0.00020 2.11127 A59 1.64878 0.00027 0.00000 0.02465 0.02465 1.67343 A60 1.82075 0.00057 0.00000 0.00605 0.00605 1.82680 A61 3.21984 -0.00009 0.00000 -0.00178 -0.00178 3.21806 A62 3.06191 -0.00001 0.00000 -0.00041 -0.00041 3.06151 D1 3.14058 0.00003 0.00000 0.00853 0.00853 -3.13408 D2 -1.06923 0.00001 0.00000 0.00812 0.00812 -1.06111 D3 1.06793 0.00003 0.00000 0.00828 0.00828 1.07621 D4 -0.00811 0.00012 0.00000 0.00556 0.00556 -0.00255 D5 3.13338 0.00013 0.00000 0.00521 0.00521 3.13859 D6 -3.13476 -0.00001 0.00000 -0.00159 -0.00159 -3.13635 D7 0.00803 -0.00001 0.00000 -0.00163 -0.00163 0.00640 D8 0.00694 -0.00001 0.00000 -0.00123 -0.00123 0.00571 D9 -3.13345 -0.00002 0.00000 -0.00127 -0.00127 -3.13473 D10 3.13794 0.00003 0.00000 0.00226 0.00226 3.14020 D11 -0.00312 0.00001 0.00000 0.00132 0.00132 -0.00179 D12 -0.00375 0.00003 0.00000 0.00193 0.00193 -0.00182 D13 3.13838 0.00001 0.00000 0.00099 0.00099 3.13937 D14 -0.00120 -0.00003 0.00000 -0.00046 -0.00046 -0.00166 D15 -3.13293 -0.00002 0.00000 -0.00059 -0.00059 -3.13352 D16 3.13922 -0.00003 0.00000 -0.00042 -0.00042 3.13880 D17 0.00748 -0.00002 0.00000 -0.00055 -0.00055 0.00694 D18 3.11833 0.00004 0.00000 0.00284 0.00283 3.12116 D19 -0.00750 0.00005 0.00000 0.00140 0.00140 -0.00609 D20 -0.03333 0.00003 0.00000 0.00298 0.00298 -0.03036 D21 3.12403 0.00004 0.00000 0.00154 0.00155 3.12557 D22 -0.36642 0.00011 0.00000 -0.00702 -0.00704 -0.37345 D23 -3.11361 0.00001 0.00000 -0.01571 -0.01570 -3.12930 D24 1.70949 -0.00017 0.00000 -0.01830 -0.01830 1.69120 D25 2.75916 0.00010 0.00000 -0.00559 -0.00561 2.75355 D26 0.01197 -0.00000 0.00000 -0.01427 -0.01427 -0.00230 D27 -1.44812 -0.00019 0.00000 -0.01687 -0.01686 -1.46498 D28 0.01078 -0.00004 0.00000 -0.00069 -0.00069 0.01009 D29 -3.13296 -0.00002 0.00000 -0.00083 -0.00083 -3.13379 D30 -3.11583 -0.00002 0.00000 -0.00198 -0.00198 -3.11781 D31 0.02361 -0.00000 0.00000 -0.00212 -0.00212 0.02149 D32 -2.98929 0.00004 0.00000 -0.00986 -0.00987 -2.99916 D33 0.25154 -0.00018 0.00000 -0.02122 -0.02122 0.23032 D34 -1.36555 0.00002 0.00000 -0.00532 -0.00532 -1.37087 D35 -0.25682 0.00003 0.00000 -0.00348 -0.00349 -0.26031 D36 2.98401 -0.00019 0.00000 -0.01485 -0.01484 2.96917 D37 1.36692 0.00001 0.00000 0.00105 0.00106 1.36798 D38 1.32809 0.00011 0.00000 0.00489 0.00487 1.33296 D39 -1.71427 -0.00011 0.00000 -0.00648 -0.00648 -1.72074 D40 2.95183 0.00009 0.00000 0.00942 0.00942 2.96125 D41 -2.44800 0.00003 0.00000 -0.20384 -0.20386 -2.65186 D42 -0.18609 -0.00059 0.00000 -0.21288 -0.21287 -0.39896 D43 1.85493 0.00000 0.00000 -0.20174 -0.20173 1.65319 D44 -0.00124 -0.00008 0.00000 -0.00143 -0.00144 -0.00267 D45 -3.14105 -0.00010 0.00000 0.00032 0.00031 -3.14074 D46 3.04425 0.00010 0.00000 0.00931 0.00932 3.05357 D47 -0.09557 0.00008 0.00000 0.01106 0.01107 -0.08450 D48 -1.57026 -0.00004 0.00000 -0.01201 -0.01201 -1.58227 D49 1.57311 -0.00005 0.00000 -0.01026 -0.01026 1.56285 D50 0.89092 -0.00034 0.00000 -0.20477 -0.20479 0.68613 D51 3.07806 0.00008 0.00000 -0.20017 -0.20020 2.87786 D52 -1.18649 0.00017 0.00000 -0.20073 -0.20068 -1.38716 D53 3.13114 0.00001 0.00000 0.00398 0.00398 3.13512 D54 -0.02108 0.00002 0.00000 0.00633 0.00633 -0.01475 D55 -0.01219 0.00003 0.00000 0.00228 0.00228 -0.00991 D56 3.11878 0.00004 0.00000 0.00462 0.00462 3.12340 D57 -3.13350 0.00000 0.00000 -0.00323 -0.00323 -3.13672 D58 0.00585 0.00001 0.00000 -0.00222 -0.00222 0.00363 D59 0.00975 -0.00001 0.00000 -0.00160 -0.00160 0.00815 D60 -3.13408 -0.00000 0.00000 -0.00059 -0.00059 -3.13468 D61 0.00699 -0.00001 0.00000 -0.00183 -0.00183 0.00516 D62 3.13995 -0.00000 0.00000 0.00009 0.00009 3.14004 D63 -3.12410 -0.00002 0.00000 -0.00415 -0.00415 -3.12825 D64 0.00886 -0.00001 0.00000 -0.00223 -0.00223 0.00662 D65 0.00120 -0.00001 0.00000 0.00061 0.00061 0.00181 D66 3.13896 -0.00001 0.00000 -0.00080 -0.00080 3.13816 D67 -3.13187 -0.00003 0.00000 -0.00128 -0.00128 -3.13315 D68 0.00589 -0.00003 0.00000 -0.00270 -0.00270 0.00319 D69 -0.00362 0.00003 0.00000 0.00005 0.00005 -0.00356 D70 3.13748 0.00000 0.00000 -0.00045 -0.00045 3.13703 D71 -3.14138 0.00003 0.00000 0.00148 0.00148 -3.13990 D72 -0.00028 0.00000 0.00000 0.00097 0.00097 0.00069 D73 -3.13773 -0.00063 0.00000 -0.00245 -0.00245 -3.14018 D74 -0.00719 0.00069 0.00000 0.01476 0.01476 0.00757 D75 0.00004 -0.00063 0.00000 -0.00387 -0.00387 -0.00383 D76 3.13058 0.00069 0.00000 0.01334 0.01334 -3.13927 D77 -0.00212 -0.00002 0.00000 0.00048 0.00049 -0.00163 D78 -3.14145 -0.00002 0.00000 -0.00053 -0.00053 3.14120 D79 3.13998 0.00001 0.00000 0.00100 0.00100 3.14098 D80 0.00064 0.00000 0.00000 -0.00001 -0.00001 0.00063 D81 -0.00532 -0.00000 0.00000 -0.00096 -0.00096 -0.00628 D82 3.13573 0.00001 0.00000 -0.00001 -0.00001 3.13572 D83 3.13842 -0.00002 0.00000 -0.00082 -0.00082 3.13760 D84 -0.00371 -0.00000 0.00000 0.00013 0.00013 -0.00358 Item Value Threshold Converged? Maximum Force 0.005489 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.294949 0.001800 NO RMS Displacement 0.040983 0.001200 NO Predicted change in Energy=-2.404254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.032228 -0.942301 -0.238383 2 8 0 -6.308985 0.031399 0.513814 3 6 0 -4.962033 0.122237 0.332663 4 6 0 -4.224827 -0.678498 -0.543533 5 6 0 -2.849124 -0.504596 -0.645763 6 6 0 -2.169955 0.458708 0.107330 7 6 0 -0.720176 0.657048 0.047559 8 6 0 0.167227 -0.302251 -0.392760 9 6 0 1.591153 -0.214625 -0.314665 10 6 0 2.287524 0.897456 0.235688 11 6 0 3.659558 0.930739 0.294834 12 6 0 4.409410 -0.147489 -0.200708 13 6 0 3.758745 -1.258695 -0.758593 14 6 0 2.386507 -1.284044 -0.811587 15 1 0 1.889521 -2.144699 -1.243883 16 1 0 4.343720 -2.082453 -1.141547 17 7 0 5.830346 -0.110114 -0.142757 18 8 0 6.479571 -1.074350 -0.588220 19 8 0 6.390524 0.882065 0.357594 20 1 0 4.172326 1.784133 0.714884 21 1 0 1.732821 1.745934 0.612683 22 1 0 -0.219558 -1.171284 -0.914296 23 1 0 -0.358142 1.434652 0.702428 24 6 0 -2.935044 1.257025 0.973436 25 6 0 -4.303376 1.095258 1.091750 26 1 0 -4.881415 1.713897 1.767472 27 1 0 -2.440031 2.018122 1.565950 28 1 0 -2.305628 -1.134621 -1.338773 29 1 0 -4.707633 -1.433882 -1.147148 30 1 0 -8.072899 -0.832042 0.056521 31 1 0 -6.937069 -0.762423 -1.311909 32 1 0 -6.692453 -1.954056 -0.003803 33 8 0 -0.772387 2.334052 -1.400128 34 1 0 0.097184 2.161856 -1.782355 35 1 0 -0.033576 -1.341626 1.688029 36 8 0 -0.037075 -1.837553 2.524593 37 1 0 -0.952788 -1.805900 2.823206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427226 0.000000 3 C 2.396882 1.362111 0.000000 4 C 2.836231 2.442468 1.397271 0.000000 5 C 4.225624 3.688163 2.411352 1.390414 0.000000 6 C 5.071888 4.180836 2.821292 2.437080 1.398705 7 C 6.517797 5.643015 4.284933 3.796795 2.522406 8 C 7.229499 6.547864 5.197667 4.410718 3.033699 9 C 8.654365 7.947269 6.593690 5.838937 4.462037 10 C 9.511426 8.644500 7.291532 6.745482 5.397023 11 C 10.867700 10.011425 8.659500 8.090491 6.731111 12 C 11.469273 10.743674 9.390483 8.657341 7.280928 13 C 10.808137 10.229494 8.896616 8.007516 6.651716 14 C 9.442347 8.893743 7.568882 6.644417 5.295930 15 H 9.058388 8.662586 7.387035 6.326570 5.049994 16 H 11.468559 10.985841 9.676310 8.703373 7.380544 17 N 12.889822 12.157898 10.805344 10.079197 8.702979 18 O 13.516972 12.883491 11.540804 10.711809 9.346255 19 O 13.559269 12.728927 11.377984 10.767222 9.396843 20 H 11.570834 10.628753 9.292174 8.840834 7.509355 21 H 9.207443 8.223141 6.894626 6.535157 5.257641 22 H 6.849946 6.369228 5.071407 4.052466 2.726023 23 H 7.146920 6.116963 4.801560 4.579201 3.432681 24 C 4.805461 3.618962 2.409775 2.776866 2.394263 25 C 3.656164 2.342706 1.398861 2.413820 2.773686 26 H 3.962934 2.537797 2.144425 3.390487 3.856893 27 H 5.753954 4.474691 3.387605 3.860980 3.379813 28 H 4.856809 4.562735 3.380810 2.126918 1.082858 29 H 2.543865 2.733162 2.162422 1.080767 2.137525 30 H 1.087254 2.016442 3.265637 3.897601 5.280932 31 H 1.092643 2.087560 2.718089 2.820231 4.149882 32 H 1.092759 2.087344 2.723703 2.829758 4.157430 33 O 7.160290 6.294386 5.044583 4.661390 3.597197 34 H 7.927683 7.130936 5.850557 5.318089 4.133103 35 H 7.269915 6.530294 5.316917 4.794392 3.751602 36 O 7.574145 6.846391 5.735900 5.319217 4.442471 37 H 6.861394 6.115375 5.098487 4.828272 4.162119 6 7 8 9 10 6 C 0.000000 7 C 1.464503 0.000000 8 C 2.508300 1.378993 0.000000 9 C 3.844137 2.496650 1.428755 0.000000 10 C 4.480858 3.023152 2.515930 1.422865 0.000000 11 C 5.851598 4.395239 3.766886 2.441649 1.373712 12 C 6.614409 5.198228 4.249347 2.821359 2.405151 13 C 6.232879 4.937680 3.734651 2.446550 2.793219 14 C 4.964166 3.762639 2.462628 1.422384 2.421885 15 H 5.008278 4.040808 2.661826 2.162789 3.406207 16 H 7.102475 5.878935 4.601401 3.427702 3.873574 17 N 8.024396 6.598038 5.671890 4.243965 3.702703 18 O 8.811831 7.432249 6.362392 4.970975 4.705328 19 O 8.574595 7.121013 6.379269 4.968765 4.104840 20 H 6.507719 5.064802 4.649806 3.423078 2.137359 21 H 4.140530 2.742669 2.767140 2.173439 1.081543 22 H 2.739460 2.125696 1.084814 2.133877 3.447841 23 H 2.142260 1.079162 2.119501 2.748516 2.739703 24 C 1.404568 2.474441 3.731209 4.930661 5.286660 25 C 2.434289 3.757883 4.913562 6.199941 6.649205 26 H 3.418126 4.625034 5.849807 7.067434 7.376084 27 H 2.152274 2.667571 4.002309 4.977179 5.037387 28 H 2.155996 2.765077 2.775391 4.132807 5.263583 29 H 3.405205 4.658232 5.061023 6.469491 7.501972 30 H 6.042629 7.501999 8.269353 9.690866 10.505314 31 H 5.121599 6.520185 7.178274 8.603787 9.499651 32 H 5.127062 6.518327 7.066467 8.469969 9.424885 33 O 2.782543 2.216047 2.974519 3.641470 3.755363 34 H 3.407572 2.506214 2.829789 3.167604 3.235551 35 H 3.209973 2.675306 2.334589 2.814366 3.536989 36 O 3.957922 3.581251 3.303005 3.653273 4.257126 37 H 3.739776 3.718123 3.722611 4.341661 4.950051 11 12 13 14 15 11 C 0.000000 12 C 1.403714 0.000000 13 C 2.431700 1.403346 0.000000 14 C 2.783898 2.399389 1.373495 0.000000 15 H 3.867687 3.380371 2.124737 1.083791 0.000000 16 H 3.407431 2.152575 1.080475 2.139395 2.457120 17 N 2.446872 1.422609 2.447453 3.699388 4.569696 18 O 3.571084 2.301045 2.732381 4.104514 4.758582 19 O 2.732121 2.301412 3.571413 4.700124 5.655534 20 H 1.080581 2.150740 3.406022 3.864321 4.948100 21 H 2.116102 3.377985 3.874604 3.411249 4.313748 22 H 4.574718 4.794237 3.982308 2.610525 2.346141 23 H 4.069640 5.103760 5.132003 4.149295 4.653157 24 C 6.637450 7.569166 7.357688 6.161351 6.305922 25 C 8.004403 8.895364 8.600154 7.351075 7.369157 26 H 8.702311 9.677702 9.479961 8.274170 8.354795 27 H 6.324803 7.397688 7.386870 6.312880 6.630932 28 H 6.520570 6.881959 6.093326 4.724022 4.316079 29 H 8.813662 9.255864 8.477100 7.103652 6.636042 30 H 11.866538 12.503712 11.867360 10.505098 10.132321 31 H 10.850665 11.417333 10.721608 9.351550 8.934428 32 H 10.750598 11.249614 10.501465 9.139417 8.673201 33 O 4.948164 5.869214 5.818123 4.838968 5.212426 34 H 4.303589 5.141009 5.114224 4.249426 4.695619 35 H 4.554544 4.973270 4.513816 3.479683 3.597129 36 O 5.128388 5.482227 5.051993 4.160555 4.243527 37 H 5.929215 6.375543 5.943674 4.963360 4.973401 16 17 18 19 20 16 H 0.000000 17 N 2.664162 0.000000 18 O 2.425758 1.244862 0.000000 19 O 3.901948 1.244416 2.174869 0.000000 20 H 4.292575 2.659465 3.897742 2.421113 0.000000 21 H 4.954862 4.561285 5.650470 4.744001 2.441944 22 H 4.658903 6.190533 6.707761 7.037552 5.538715 23 H 6.154491 6.434130 7.396971 6.780026 4.543944 24 C 8.282853 8.941310 9.823902 9.353400 7.131578 25 C 9.479331 10.279556 11.126610 10.721191 8.511997 26 H 10.391235 11.032580 11.932963 11.390185 9.114993 27 H 8.376427 8.709088 9.683137 8.984958 6.671007 28 H 6.719458 8.286987 8.817408 9.086680 7.395980 29 H 9.074561 10.668185 11.206926 11.436650 9.626861 30 H 12.536798 13.923402 14.568760 14.567753 12.538873 31 H 11.359036 12.837419 13.439764 13.532048 11.576333 32 H 11.095407 12.658592 13.214297 13.391732 11.512341 33 O 6.763647 7.151994 8.054024 7.516991 5.406096 34 H 6.038034 6.381166 7.254919 6.769297 4.794336 35 H 5.264602 6.265300 6.904624 6.927043 5.329821 36 O 5.717685 6.672739 7.262146 7.307958 5.840438 37 H 6.621838 7.594968 8.210539 8.199307 6.603041 21 22 23 24 25 21 H 0.000000 22 H 3.828004 0.000000 23 H 2.115910 3.069838 0.000000 24 C 4.707243 4.102936 2.597195 0.000000 25 C 6.090037 5.083208 3.978899 1.382931 0.000000 26 H 6.714363 6.103201 4.655351 2.151182 1.083256 27 H 4.288997 4.610253 2.328169 1.084149 2.132744 28 H 5.330558 2.129134 3.815805 3.385623 3.856267 29 H 7.395112 4.501777 5.528788 3.857451 3.401858 30 H 10.154182 7.920387 8.066757 5.621608 4.358381 31 H 9.228375 6.741678 7.222671 5.031617 4.020559 32 H 9.222539 6.583320 7.218421 5.038269 4.025697 33 O 3.267010 3.581764 2.324062 3.386869 4.495770 34 H 2.929932 3.458854 2.628744 4.196131 5.363119 35 H 3.716121 2.614518 2.963861 3.960069 4.952287 36 O 4.430498 3.507588 3.759081 4.514501 5.371754 37 H 4.971361 3.861255 3.918224 4.090537 4.758266 26 27 28 29 30 26 H 0.000000 27 H 2.468505 0.000000 28 H 4.939381 4.288970 0.000000 29 H 4.293452 4.941583 2.428148 0.000000 30 H 4.426593 6.490840 5.941364 3.624368 0.000000 31 H 4.454263 6.019705 4.646450 2.334179 1.779763 32 H 4.457707 6.027056 4.658095 2.348900 1.779939 33 O 5.225169 3.417377 3.792926 5.454126 8.089712 34 H 6.130937 4.203483 4.103296 6.034823 8.893545 35 H 5.730975 4.134469 3.790330 5.467499 8.219015 36 O 6.054226 4.643212 4.534980 5.954724 8.466220 37 H 5.379373 4.291355 4.427512 5.477314 7.700579 31 32 33 34 35 31 H 0.000000 32 H 1.786327 0.000000 33 O 6.899221 7.442095 0.000000 34 H 7.632395 8.136532 0.965351 0.000000 35 H 7.549392 6.897682 4.857280 4.933057 0.000000 36 O 7.967720 7.120422 5.774634 5.879039 0.972520 37 H 7.348445 6.399820 5.916781 6.169013 1.532687 36 37 36 O 0.000000 37 H 0.963691 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.980240 -0.912067 -0.681521 2 8 0 -6.294428 -0.071738 0.246101 3 6 0 -4.943120 0.054946 0.130927 4 6 0 -4.167101 -0.586502 -0.837942 5 6 0 -2.790724 -0.390740 -0.860626 6 6 0 -2.148871 0.438951 0.064584 7 6 0 -0.700210 0.652220 0.090437 8 6 0 0.212608 -0.216634 -0.469454 9 6 0 1.631906 -0.135418 -0.326841 10 6 0 2.296292 0.874512 0.423610 11 6 0 3.665000 0.904969 0.536740 12 6 0 4.443602 -0.072825 -0.102094 13 6 0 3.825142 -1.080405 -0.858182 14 6 0 2.455930 -1.104054 -0.963949 15 1 0 1.983890 -1.884377 -1.549505 16 1 0 4.432226 -1.826649 -1.350113 17 7 0 5.861175 -0.037871 0.012289 18 8 0 6.536205 -0.912027 -0.562052 19 8 0 6.392534 0.861303 0.688833 20 1 0 4.153316 1.680234 1.109598 21 1 0 1.719389 1.646282 0.914821 22 1 0 -0.146124 -0.989924 -1.140390 23 1 0 -0.369800 1.313230 0.876875 24 6 0 -2.952379 1.079527 1.022106 25 6 0 -4.322082 0.893123 1.062905 26 1 0 -4.930060 1.388854 1.809938 27 1 0 -2.486735 1.735245 1.749147 28 1 0 -2.216541 -0.895038 -1.627815 29 1 0 -4.620225 -1.234691 -1.574547 30 1 0 -8.031661 -0.857502 -0.410125 31 1 0 -6.850025 -0.557258 -1.706715 32 1 0 -6.637446 -1.946803 -0.604472 33 8 0 -0.721131 2.544529 -1.062644 34 1 0 0.163021 2.442342 -1.436457 35 1 0 -0.048378 -1.585712 1.403463 36 8 0 -0.075248 -2.212709 2.146394 37 1 0 -1.001041 -2.235614 2.413012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9005741 0.0963409 0.0940502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.7954429722 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.13D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999985 0.005493 -0.000111 -0.000112 Ang= 0.63 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26748588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2785 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 4.47D-14 for 1828 1744. Error on total polarization charges = 0.02508 SCF Done: E(RB3LYP) = -1012.42265043 A.U. after 15 cycles NFock= 15 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 -0.000441860 -0.000539265 -0.000378354 2 8 0.000179991 0.000521717 0.000235421 3 6 0.000171068 0.000007590 0.000125623 4 6 0.000075844 -0.000033637 -0.000048508 5 6 -0.000217004 0.000022921 0.000039239 6 6 -0.000499467 -0.000139376 0.000083288 7 6 -0.001315010 0.001808911 0.000878269 8 6 0.001972769 -0.001902124 -0.000483265 9 6 -0.000153769 -0.000124639 -0.000043220 10 6 -0.000205125 -0.000102537 -0.000091146 11 6 0.000125757 -0.000065656 0.000015226 12 6 -0.000387630 0.000176164 -0.000204813 13 6 0.000098616 0.000021007 -0.000027329 14 6 -0.000072174 0.000066284 0.000077827 15 1 0.000008761 -0.000013956 -0.000003298 16 1 0.000005869 -0.000002746 0.000007270 17 7 0.000344085 -0.000714306 0.000638905 18 8 -0.000120172 -0.000454569 -0.000550799 19 8 0.000041985 0.001006035 0.000148077 20 1 -0.000012312 -0.000003085 0.000010153 21 1 -0.000048317 0.000041777 0.000002518 22 1 0.000270549 0.000003819 -0.000109307 23 1 0.000314171 0.000127027 -0.000032046 24 6 0.000151873 -0.000046391 -0.000077968 25 6 -0.000126791 -0.000066238 -0.000033019 26 1 -0.000001186 -0.000007447 0.000003168 27 1 0.000017303 0.000008740 0.000016084 28 1 -0.000109179 0.000061165 -0.000012294 29 1 0.000010051 0.000015282 -0.000001297 30 1 0.000019498 0.000021166 0.000045901 31 1 -0.000002674 0.000053936 0.000003182 32 1 0.000055828 0.000015069 -0.000002513 33 8 -0.000151104 0.000168649 -0.000242367 34 1 0.000032760 0.000063468 0.000139309 35 1 -0.000145835 -0.000142629 0.000321413 36 8 0.000863195 0.000039552 -0.000538249 37 1 -0.000750364 0.000108323 0.000088919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001972769 RMS 0.000424870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002824656 RMS 0.000271105 Search for a saddle point. Step number 79 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 54 70 71 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 --- -0.06048 -0.00045 0.00056 0.00292 0.00346 Eigenvalues --- 0.00467 0.00495 0.00548 0.00981 0.01112 Eigenvalues --- 0.01146 0.01414 0.01522 0.01627 0.01650 Eigenvalues --- 0.01699 0.01725 0.01768 0.01866 0.02060 Eigenvalues --- 0.02087 0.02115 0.02214 0.02328 0.02380 Eigenvalues --- 0.02492 0.02607 0.02680 0.02709 0.02725 Eigenvalues --- 0.02859 0.03814 0.04316 0.04649 0.06282 Eigenvalues --- 0.07079 0.07746 0.08412 0.08495 0.09489 Eigenvalues --- 0.10386 0.10529 0.10793 0.11120 0.11229 Eigenvalues --- 0.11511 0.11662 0.11773 0.12020 0.12610 Eigenvalues --- 0.13134 0.13960 0.14779 0.15460 0.15626 Eigenvalues --- 0.16323 0.16756 0.17084 0.17327 0.17996 Eigenvalues --- 0.18846 0.19185 0.19326 0.19836 0.21585 Eigenvalues --- 0.23137 0.23934 0.26819 0.27428 0.27893 Eigenvalues --- 0.28883 0.29528 0.29695 0.32157 0.32980 Eigenvalues --- 0.33136 0.33483 0.33740 0.33862 0.33919 Eigenvalues --- 0.34663 0.34751 0.34863 0.35050 0.35195 Eigenvalues --- 0.35744 0.35975 0.36092 0.36633 0.38055 Eigenvalues --- 0.39042 0.39642 0.40612 0.41467 0.42296 Eigenvalues --- 0.42955 0.43182 0.43526 0.43588 0.44926 Eigenvalues --- 0.45793 0.47062 0.48155 0.48756 0.54226 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 0.85259 -0.19399 -0.18451 0.14333 -0.12883 D36 R14 D26 D27 D35 1 0.12252 -0.11961 -0.11174 0.11099 0.09721 RFO step: Lambda0=1.282717303D-08 Lambda=-4.89047996D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03505870 RMS(Int)= 0.02645697 Iteration 2 RMS(Cart)= 0.02441129 RMS(Int)= 0.00259622 Iteration 3 RMS(Cart)= 0.00265550 RMS(Int)= 0.00002420 Iteration 4 RMS(Cart)= 0.00001900 RMS(Int)= 0.00001725 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69707 0.00067 0.00000 0.00871 0.00871 2.70578 R2 2.05461 -0.00000 0.00000 -0.00028 -0.00028 2.05434 R3 2.06480 -0.00000 0.00000 -0.00030 -0.00030 2.06449 R4 2.06502 0.00001 0.00000 -0.00049 -0.00049 2.06452 R5 2.57402 0.00017 0.00000 0.00118 0.00118 2.57520 R6 2.64046 0.00001 0.00000 -0.00003 -0.00003 2.64043 R7 2.64346 -0.00009 0.00000 -0.00043 -0.00043 2.64304 R8 2.62750 -0.00005 0.00000 -0.00007 -0.00007 2.62743 R9 2.04235 -0.00001 0.00000 -0.00006 -0.00006 2.04229 R10 2.64317 0.00012 0.00000 -0.00029 -0.00029 2.64288 R11 2.04631 -0.00008 0.00000 -0.00057 -0.00057 2.04573 R12 2.76751 0.00073 0.00000 0.00407 0.00407 2.77158 R13 2.65425 -0.00008 0.00000 -0.00038 -0.00038 2.65387 R14 2.60592 0.00282 0.00000 0.02083 0.02083 2.62675 R15 2.03932 0.00018 0.00000 0.00098 0.00098 2.04030 R16 4.18772 0.00025 0.00000 -0.02128 -0.02128 4.16644 R17 2.69996 -0.00039 0.00000 -0.00406 -0.00406 2.69590 R18 2.05000 -0.00005 0.00000 -0.00037 -0.00037 2.04963 R19 4.41173 -0.00011 0.00000 -0.01528 -0.01528 4.39645 R20 2.68883 -0.00017 0.00000 0.00043 0.00043 2.68926 R21 2.68792 -0.00009 0.00000 0.00040 0.00040 2.68831 R22 2.59594 0.00007 0.00000 0.00015 0.00015 2.59609 R23 2.04382 0.00006 0.00000 0.00042 0.00042 2.04424 R24 2.65264 -0.00006 0.00000 -0.00013 -0.00013 2.65250 R25 2.04200 -0.00000 0.00000 -0.00002 -0.00002 2.04198 R26 2.65194 -0.00005 0.00000 0.00030 0.00030 2.65224 R27 2.68834 0.00027 0.00000 0.00041 0.00041 2.68875 R28 2.59553 0.00002 0.00000 -0.00040 -0.00040 2.59513 R29 2.04180 0.00000 0.00000 0.00001 0.00001 2.04181 R30 2.04807 0.00001 0.00000 0.00011 0.00011 2.04818 R31 2.35245 0.00048 0.00000 0.00146 0.00146 2.35391 R32 2.35160 0.00088 0.00000 0.00531 0.00531 2.35691 R33 2.61336 0.00011 0.00000 0.00051 0.00051 2.61387 R34 2.04874 0.00002 0.00000 0.00016 0.00016 2.04890 R35 2.04706 -0.00000 0.00000 -0.00003 -0.00003 2.04703 R36 1.82425 -0.00004 0.00000 0.00045 0.00045 1.82470 R37 1.83780 -0.00046 0.00000 -0.00360 -0.00360 1.83420 R38 1.82111 0.00074 0.00000 0.00485 0.00485 1.82597 A1 1.84720 -0.00005 0.00000 -0.00223 -0.00223 1.84497 A2 1.94053 -0.00003 0.00000 -0.00230 -0.00230 1.93822 A3 1.94009 -0.00005 0.00000 -0.00187 -0.00188 1.93822 A4 1.91045 0.00004 0.00000 0.00242 0.00242 1.91286 A5 1.91058 0.00005 0.00000 0.00189 0.00189 1.91246 A6 1.91373 0.00004 0.00000 0.00209 0.00209 1.91582 A7 2.06748 0.00012 0.00000 0.00005 0.00005 2.06753 A8 2.17355 0.00006 0.00000 0.00053 0.00053 2.17408 A9 2.02621 -0.00001 0.00000 -0.00043 -0.00043 2.02578 A10 2.08343 -0.00004 0.00000 -0.00010 -0.00010 2.08333 A11 2.09030 0.00001 0.00000 -0.00004 -0.00004 2.09026 A12 2.11189 0.00000 0.00000 0.00019 0.00019 2.11208 A13 2.08100 -0.00001 0.00000 -0.00015 -0.00015 2.08085 A14 2.12584 0.00008 0.00000 0.00039 0.00039 2.12623 A15 2.06109 -0.00011 0.00000 -0.00128 -0.00128 2.05981 A16 2.09621 0.00003 0.00000 0.00088 0.00088 2.09709 A17 2.15554 0.00045 0.00000 0.00357 0.00357 2.15911 A18 2.04762 -0.00014 0.00000 -0.00044 -0.00044 2.04718 A19 2.07994 -0.00030 0.00000 -0.00313 -0.00313 2.07681 A20 2.16020 0.00030 0.00000 0.00349 0.00348 2.16368 A21 1.98769 0.00001 0.00000 0.00370 0.00369 1.99138 A22 1.67682 -0.00022 0.00000 -0.00777 -0.00779 1.66903 A23 2.07047 -0.00031 0.00000 -0.01085 -0.01087 2.05960 A24 1.91029 0.00018 0.00000 0.00932 0.00935 1.91964 A25 1.42937 -0.00001 0.00000 0.00783 0.00788 1.43725 A26 2.19103 -0.00018 0.00000 -0.00620 -0.00628 2.18475 A27 2.07299 0.00030 0.00000 0.00674 0.00672 2.07971 A28 1.54056 -0.00003 0.00000 0.00238 0.00243 1.54299 A29 2.01612 -0.00011 0.00000 -0.00163 -0.00163 2.01449 A30 1.63515 0.00005 0.00000 0.01609 0.01614 1.65129 A31 1.61199 -0.00001 0.00000 -0.00606 -0.00606 1.60592 A32 2.16137 -0.00024 0.00000 -0.00189 -0.00189 2.15948 A33 2.08526 0.00016 0.00000 0.00219 0.00219 2.08745 A34 2.03655 0.00007 0.00000 -0.00030 -0.00030 2.03625 A35 2.12281 -0.00002 0.00000 0.00043 0.00043 2.12325 A36 2.09090 -0.00002 0.00000 0.00018 0.00018 2.09108 A37 2.06945 0.00003 0.00000 -0.00062 -0.00062 2.06882 A38 2.09408 -0.00004 0.00000 -0.00043 -0.00043 2.09365 A39 2.10577 0.00001 0.00000 -0.00006 -0.00006 2.10571 A40 2.08331 0.00003 0.00000 0.00049 0.00048 2.08380 A41 2.09541 0.00003 0.00000 0.00013 0.00013 2.09554 A42 2.09324 0.00009 0.00000 0.00211 0.00211 2.09535 A43 2.09452 -0.00012 0.00000 -0.00224 -0.00224 2.09228 A44 2.08654 -0.00002 0.00000 0.00029 0.00029 2.08683 A45 2.08698 0.00000 0.00000 -0.00046 -0.00046 2.08653 A46 2.10966 0.00002 0.00000 0.00017 0.00017 2.10983 A47 2.13093 -0.00003 0.00000 -0.00014 -0.00014 2.13079 A48 2.07144 0.00003 0.00000 0.00020 0.00020 2.07164 A49 2.08081 0.00000 0.00000 -0.00006 -0.00006 2.08075 A50 2.07828 -0.00038 0.00000 -0.00337 -0.00344 2.07485 A51 2.07939 -0.00029 0.00000 -0.00098 -0.00104 2.07835 A52 2.12549 0.00067 0.00000 0.00446 0.00440 2.12989 A53 2.12379 0.00007 0.00000 0.00030 0.00030 2.12408 A54 2.07980 -0.00004 0.00000 -0.00038 -0.00038 2.07941 A55 2.07960 -0.00003 0.00000 0.00009 0.00009 2.07969 A56 2.09534 0.00003 0.00000 -0.00010 -0.00010 2.09524 A57 2.07657 -0.00002 0.00000 0.00004 0.00004 2.07661 A58 2.11127 -0.00001 0.00000 0.00006 0.00006 2.11133 A59 1.67343 -0.00007 0.00000 0.01715 0.01715 1.69057 A60 1.82680 -0.00031 0.00000 -0.00588 -0.00588 1.82092 A61 3.21806 -0.00010 0.00000 0.00055 0.00055 3.21861 A62 3.06151 -0.00008 0.00000 -0.01016 -0.01016 3.05135 D1 -3.13408 -0.00006 0.00000 -0.02693 -0.02693 3.12218 D2 -1.06111 -0.00006 0.00000 -0.02659 -0.02659 -1.08770 D3 1.07621 -0.00006 0.00000 -0.02686 -0.02686 1.04935 D4 -0.00255 0.00002 0.00000 0.01168 0.01168 0.00913 D5 3.13859 0.00000 0.00000 0.00999 0.00999 -3.13460 D6 -3.13635 -0.00001 0.00000 -0.00104 -0.00104 -3.13739 D7 0.00640 -0.00000 0.00000 -0.00045 -0.00045 0.00595 D8 0.00571 0.00000 0.00000 0.00069 0.00069 0.00641 D9 -3.13473 0.00001 0.00000 0.00129 0.00129 -3.13344 D10 3.14020 0.00001 0.00000 0.00062 0.00062 3.14082 D11 -0.00179 0.00001 0.00000 0.00119 0.00119 -0.00061 D12 -0.00182 -0.00000 0.00000 -0.00097 -0.00097 -0.00279 D13 3.13937 -0.00001 0.00000 -0.00040 -0.00040 3.13896 D14 -0.00166 0.00000 0.00000 -0.00015 -0.00015 -0.00181 D15 -3.13352 0.00003 0.00000 0.00127 0.00127 -3.13225 D16 3.13880 -0.00001 0.00000 -0.00073 -0.00073 3.13807 D17 0.00694 0.00002 0.00000 0.00068 0.00068 0.00762 D18 3.12116 -0.00000 0.00000 -0.00028 -0.00028 3.12088 D19 -0.00609 -0.00001 0.00000 -0.00013 -0.00013 -0.00622 D20 -0.03036 -0.00002 0.00000 -0.00174 -0.00174 -0.03209 D21 3.12557 -0.00004 0.00000 -0.00158 -0.00159 3.12399 D22 -0.37345 -0.00014 0.00000 0.00290 0.00289 -0.37057 D23 -3.12930 -0.00005 0.00000 0.01573 0.01575 -3.11355 D24 1.69120 0.00005 0.00000 0.01031 0.01031 1.70150 D25 2.75355 -0.00012 0.00000 0.00277 0.00276 2.75631 D26 -0.00230 -0.00003 0.00000 0.01560 0.01562 0.01332 D27 -1.46498 0.00007 0.00000 0.01018 0.01017 -1.45481 D28 0.01009 0.00001 0.00000 -0.00015 -0.00015 0.00994 D29 -3.13379 0.00001 0.00000 0.00002 0.00002 -3.13377 D30 -3.11781 -0.00001 0.00000 -0.00006 -0.00006 -3.11787 D31 0.02149 -0.00001 0.00000 0.00011 0.00011 0.02160 D32 -2.99916 0.00006 0.00000 0.00287 0.00286 -2.99630 D33 0.23032 0.00007 0.00000 0.01858 0.01858 0.24890 D34 -1.37087 0.00010 0.00000 0.02427 0.02426 -1.34661 D35 -0.26031 0.00004 0.00000 -0.00737 -0.00734 -0.26765 D36 2.96917 0.00005 0.00000 0.00834 0.00838 2.97755 D37 1.36798 0.00008 0.00000 0.01403 0.01406 1.38204 D38 1.33296 0.00002 0.00000 0.00319 0.00316 1.33613 D39 -1.72074 0.00002 0.00000 0.01890 0.01888 -1.70186 D40 2.96125 0.00006 0.00000 0.02460 0.02456 2.98581 D41 -2.65186 -0.00017 0.00000 -0.17449 -0.17449 -2.82635 D42 -0.39896 0.00013 0.00000 -0.17075 -0.17080 -0.56976 D43 1.65319 -0.00020 0.00000 -0.17950 -0.17946 1.47374 D44 -0.00267 -0.00004 0.00000 -0.01090 -0.01094 -0.01361 D45 -3.14074 -0.00006 0.00000 -0.01045 -0.01049 3.13196 D46 3.05357 -0.00003 0.00000 -0.02577 -0.02575 3.02782 D47 -0.08450 -0.00004 0.00000 -0.02532 -0.02530 -0.10980 D48 -1.58227 -0.00003 0.00000 -0.02489 -0.02487 -1.60714 D49 1.56285 -0.00004 0.00000 -0.02444 -0.02442 1.53843 D50 0.68613 0.00016 0.00000 -0.39899 -0.39905 0.28708 D51 2.87786 -0.00002 0.00000 -0.40442 -0.40435 2.47351 D52 -1.38716 -0.00014 0.00000 -0.40574 -0.40576 -1.79292 D53 3.13512 -0.00002 0.00000 -0.00175 -0.00175 3.13337 D54 -0.01475 -0.00002 0.00000 -0.00312 -0.00312 -0.01787 D55 -0.00991 -0.00001 0.00000 -0.00218 -0.00218 -0.01209 D56 3.12340 -0.00001 0.00000 -0.00355 -0.00355 3.11985 D57 -3.13672 0.00001 0.00000 0.00190 0.00190 -3.13482 D58 0.00363 0.00000 0.00000 0.00014 0.00014 0.00377 D59 0.00815 0.00000 0.00000 0.00233 0.00233 0.01048 D60 -3.13468 -0.00001 0.00000 0.00056 0.00056 -3.13412 D61 0.00516 0.00001 0.00000 0.00138 0.00138 0.00654 D62 3.14004 0.00000 0.00000 -0.00061 -0.00061 3.13943 D63 -3.12825 0.00001 0.00000 0.00273 0.00272 -3.12553 D64 0.00662 0.00000 0.00000 0.00074 0.00074 0.00736 D65 0.00181 -0.00000 0.00000 -0.00059 -0.00059 0.00122 D66 3.13816 -0.00000 0.00000 -0.00008 -0.00008 3.13808 D67 -3.13315 0.00000 0.00000 0.00137 0.00137 -3.13178 D68 0.00319 0.00000 0.00000 0.00188 0.00188 0.00508 D69 -0.00356 -0.00001 0.00000 0.00072 0.00072 -0.00284 D70 3.13703 0.00001 0.00000 0.00099 0.00099 3.13802 D71 -3.13990 -0.00001 0.00000 0.00020 0.00020 -3.13970 D72 0.00069 0.00001 0.00000 0.00047 0.00047 0.00116 D73 -3.14018 0.00031 0.00000 0.00552 0.00552 -3.13466 D74 0.00757 -0.00032 0.00000 -0.01559 -0.01559 -0.00802 D75 -0.00383 0.00030 0.00000 0.00604 0.00603 0.00220 D76 -3.13927 -0.00033 0.00000 -0.01507 -0.01507 3.12884 D77 -0.00163 0.00001 0.00000 -0.00165 -0.00165 -0.00328 D78 3.14120 0.00001 0.00000 0.00013 0.00013 3.14133 D79 3.14098 -0.00001 0.00000 -0.00192 -0.00192 3.13905 D80 0.00063 0.00000 0.00000 -0.00015 -0.00015 0.00048 D81 -0.00628 -0.00001 0.00000 0.00070 0.00070 -0.00558 D82 3.13572 -0.00000 0.00000 0.00013 0.00013 3.13585 D83 3.13760 -0.00000 0.00000 0.00053 0.00053 3.13813 D84 -0.00358 0.00000 0.00000 -0.00004 -0.00004 -0.00363 Item Value Threshold Converged? Maximum Force 0.002825 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.374317 0.001800 NO RMS Displacement 0.048111 0.001200 NO Predicted change in Energy=-2.671642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.045601 -0.940595 -0.228387 2 8 0 -6.313970 0.041261 0.513793 3 6 0 -4.966368 0.123901 0.328892 4 6 0 -4.235900 -0.680687 -0.549388 5 6 0 -2.859676 -0.513802 -0.655704 6 6 0 -2.173026 0.445970 0.094823 7 6 0 -0.720588 0.640427 0.034030 8 6 0 0.174238 -0.324920 -0.412672 9 6 0 1.595171 -0.230739 -0.327262 10 6 0 2.281356 0.889069 0.220803 11 6 0 3.652739 0.930730 0.290645 12 6 0 4.412227 -0.146063 -0.192997 13 6 0 3.772029 -1.264413 -0.749110 14 6 0 2.400642 -1.298016 -0.812970 15 1 0 1.912133 -2.164332 -1.243770 16 1 0 4.364932 -2.087174 -1.121899 17 7 0 5.832810 -0.103253 -0.125609 18 8 0 6.485419 -1.067602 -0.568029 19 8 0 6.386633 0.903738 0.358971 20 1 0 4.157164 1.790247 0.708277 21 1 0 1.719287 1.737928 0.586495 22 1 0 -0.203668 -1.186173 -0.952881 23 1 0 -0.350131 1.406149 0.698966 24 6 0 -2.931476 1.248338 0.962698 25 6 0 -4.300578 1.093990 1.085087 26 1 0 -4.873338 1.715973 1.762209 27 1 0 -2.430515 2.007042 1.553432 28 1 0 -2.322950 -1.146281 -1.351278 29 1 0 -4.724244 -1.433316 -1.151931 30 1 0 -8.080238 -0.839130 0.089468 31 1 0 -6.972409 -0.755451 -1.302575 32 1 0 -6.690335 -1.948636 -0.002128 33 8 0 -0.787041 2.322712 -1.389548 34 1 0 0.135275 2.272288 -1.670885 35 1 0 -0.065329 -1.401701 1.635683 36 8 0 -0.084421 -1.922580 2.454471 37 1 0 -0.870524 -1.607820 2.919901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431836 0.000000 3 C 2.401442 1.362736 0.000000 4 C 2.839897 2.443346 1.397255 0.000000 5 C 4.229269 3.688898 2.411275 1.390376 0.000000 6 C 5.076319 4.181716 2.821574 2.437173 1.398550 7 C 6.524897 5.645804 4.287236 3.800413 2.526594 8 C 7.248386 6.564243 5.213175 4.426577 3.049488 9 C 8.670445 7.958384 6.603795 5.852622 4.475898 10 C 9.515333 8.642005 7.288804 6.747737 5.400603 11 C 10.873166 10.008809 8.656873 8.095242 6.737492 12 C 11.485398 10.751091 9.396984 8.671963 7.295883 13 C 10.834995 10.248273 8.913422 8.031659 6.674702 14 C 9.471061 8.916190 7.589370 6.670402 5.320777 15 H 9.097776 8.696116 7.417752 6.362521 5.083328 16 H 11.502750 11.011116 9.698804 8.733858 7.408630 17 N 12.906013 12.164456 10.811125 10.094154 8.718306 18 O 13.535878 12.892800 11.548488 10.728314 9.361900 19 O 13.570978 12.730796 11.379792 10.778391 9.409209 20 H 11.568784 10.617977 9.282213 8.839160 7.510334 21 H 9.201183 8.210797 6.882545 6.527187 5.251690 22 H 6.884566 6.402619 5.103190 4.083775 2.755862 23 H 7.155174 6.120833 4.805285 4.583936 3.437900 24 C 4.810003 3.619367 2.409741 2.776520 2.393641 25 C 3.660588 2.342726 1.398635 2.413540 2.773364 26 H 3.967185 2.537445 2.144236 3.390250 3.856558 27 H 5.758686 4.475083 3.387664 3.860720 3.379218 28 H 4.858664 4.562564 3.379940 2.125837 1.082556 29 H 2.546449 2.734272 2.162495 1.080735 2.137373 30 H 1.087107 2.018624 3.268171 3.900280 5.283502 31 H 1.092481 2.089852 2.731144 2.839254 4.170301 32 H 1.092498 2.089860 2.716071 2.816281 4.142445 33 O 7.153114 6.274924 5.025394 4.649828 3.588894 34 H 7.998024 7.165407 5.885698 5.393050 4.214572 35 H 7.239584 6.510477 5.296730 4.763199 3.721182 36 O 7.524629 6.813971 5.704347 5.272594 4.399987 37 H 6.963367 6.175754 5.146661 4.921514 4.235392 6 7 8 9 10 6 C 0.000000 7 C 1.466658 0.000000 8 C 2.522196 1.390018 0.000000 9 C 3.851675 2.500440 1.426609 0.000000 10 C 4.478138 3.018008 2.512967 1.423093 0.000000 11 C 5.849178 4.390458 3.764476 2.442213 1.373793 12 C 6.618074 5.197682 4.247446 2.821525 2.404858 13 C 6.243501 4.942199 3.733622 2.446456 2.792906 14 C 4.978354 3.770550 2.462525 1.422595 2.422035 15 H 5.029317 4.053475 2.663539 2.163153 3.406546 16 H 7.116328 5.885447 4.601136 3.427736 3.873262 17 N 8.027680 6.597391 5.670183 4.244349 3.703719 18 O 8.814700 7.430099 6.356627 4.967176 4.703718 19 O 8.575960 7.119516 6.379567 4.971525 4.107628 20 H 6.500362 5.056595 4.646951 3.423526 2.137384 21 H 4.130495 2.731797 2.764208 2.173938 1.081764 22 H 2.764045 2.139549 1.084618 2.130745 3.443763 23 H 2.147063 1.079680 2.123040 2.741668 2.724102 24 C 1.404368 2.473865 3.743294 4.933782 5.277604 25 C 2.434550 3.758560 4.927532 6.205602 6.641598 26 H 3.418300 4.624796 5.862882 7.070869 7.365416 27 H 2.151927 2.664596 4.011029 4.975020 5.022698 28 H 2.156141 2.771095 2.791337 4.151927 5.273871 29 H 3.405118 4.662208 5.076434 6.485467 7.507084 30 H 6.045384 7.507105 8.285707 9.703471 10.505549 31 H 5.141032 6.543719 7.214697 8.638865 9.521412 32 H 5.113669 6.507106 7.065930 8.467968 9.412412 33 O 2.765226 2.204784 2.981325 3.650137 3.750150 34 H 3.432406 2.510419 2.886192 3.194019 3.177647 35 H 3.198520 2.676742 2.326502 2.825167 3.571616 36 O 3.942111 3.582214 3.292406 3.663523 4.300180 37 H 3.727684 3.661332 3.720673 4.303496 4.842926 11 12 13 14 15 11 C 0.000000 12 C 1.403643 0.000000 13 C 2.431867 1.403504 0.000000 14 C 2.784424 2.399549 1.373284 0.000000 15 H 3.868275 3.380534 2.124560 1.083852 0.000000 16 H 3.407380 2.152442 1.080481 2.139309 2.457037 17 N 2.448489 1.422824 2.446194 3.698608 4.568374 18 O 3.571376 2.299567 2.726538 4.098596 4.751251 19 O 2.734880 2.303264 3.572797 4.702051 5.657118 20 H 1.080569 2.150965 3.406355 3.864832 4.948671 21 H 2.115971 3.377715 3.874486 3.411700 4.314474 22 H 4.571598 4.792259 3.981684 2.610463 2.349047 23 H 4.051631 5.087732 5.120647 4.143091 4.651923 24 C 6.626041 7.563727 7.360787 6.169960 6.322608 25 C 7.994564 8.892930 8.607748 7.364147 7.391753 26 H 8.687699 9.670147 9.483238 8.284110 8.374682 27 H 6.305479 7.383021 7.380764 6.313743 6.639525 28 H 6.535958 6.906856 6.125792 4.756587 4.357053 29 H 8.822902 9.276405 8.507494 7.134228 6.677149 30 H 11.867419 12.514864 11.889505 10.529664 10.167653 31 H 10.875447 11.454801 10.770716 9.401499 8.995748 32 H 10.740374 11.249559 10.511289 9.150226 8.694288 33 O 4.946950 5.878689 5.836331 4.858338 5.238355 34 H 4.244989 5.130779 5.155958 4.314507 4.798254 35 H 4.590577 4.996920 4.520111 3.476732 3.575361 36 O 5.175895 5.512254 5.056513 4.152323 4.209710 37 H 5.815250 6.303517 5.927299 4.973010 5.038754 16 17 18 19 20 16 H 0.000000 17 N 2.661429 0.000000 18 O 2.417181 1.245634 0.000000 19 O 3.902025 1.247224 2.180658 0.000000 20 H 4.292680 2.662424 3.900901 2.424551 0.000000 21 H 4.954740 4.562687 5.649773 4.746763 2.441477 22 H 4.659664 6.188389 6.701198 7.037098 5.534923 23 H 6.144157 6.417708 7.378988 6.764022 4.523640 24 C 8.289075 8.934424 9.817567 9.344003 7.113874 25 C 9.491136 10.275443 11.123983 10.713539 8.494713 26 H 10.398444 11.022480 11.924750 11.376105 9.092098 27 H 8.372461 8.692242 9.666846 8.965831 6.645209 28 H 6.757637 8.313038 8.843474 9.109575 7.406540 29 H 9.112714 10.689893 11.230817 11.454093 9.629701 30 H 12.566117 13.934156 14.582280 14.573969 12.531981 31 H 11.416717 12.875724 13.481474 13.563836 11.592735 32 H 11.112696 12.658983 13.217297 13.389306 11.495744 33 O 6.786867 7.162771 8.065842 7.518804 5.397180 34 H 6.098876 6.363409 7.259165 6.713622 4.697698 35 H 5.263206 6.290959 6.919557 6.969422 5.373831 36 O 5.710889 6.706742 7.282122 7.365713 5.901298 37 H 6.631435 7.514888 8.158884 8.095221 6.458776 21 22 23 24 25 21 H 0.000000 22 H 3.823323 0.000000 23 H 2.098860 3.077366 0.000000 24 C 4.691569 4.127618 2.599578 0.000000 25 C 6.074703 5.112449 3.981528 1.383200 0.000000 26 H 6.696678 6.131884 4.656811 2.151448 1.083241 27 H 4.269455 4.630020 2.327915 1.084233 2.133107 28 H 5.330413 2.156773 3.822357 3.385113 3.855606 29 H 7.389046 4.531701 5.533647 3.857064 3.401621 30 H 10.144898 7.952817 8.072628 5.624038 4.360510 31 H 9.237483 6.791441 7.247983 5.047353 4.032375 32 H 9.201030 6.600161 7.207239 5.027976 4.018774 33 O 3.244750 3.583753 2.322256 3.359456 4.469733 34 H 2.808985 3.548431 2.569437 4.170036 5.353556 35 H 3.760707 2.601203 2.973647 3.961114 4.946612 36 O 4.487986 3.488061 3.772644 4.515068 5.361986 37 H 4.831763 3.952332 3.779864 4.029368 4.736200 26 27 28 29 30 26 H 0.000000 27 H 2.468946 0.000000 28 H 4.938702 4.288631 0.000000 29 H 4.293305 4.941280 2.426591 0.000000 30 H 4.428411 6.493324 5.942765 3.627234 0.000000 31 H 4.461719 6.034646 4.666111 2.352964 1.781031 32 H 4.454629 6.017742 4.640908 2.335189 1.780793 33 O 5.196107 3.385527 3.793994 5.446630 8.085509 34 H 6.097691 4.129147 4.222751 6.133168 8.959599 35 H 5.731742 4.149748 3.752869 5.429299 8.182056 36 O 6.054092 4.664543 4.483010 5.896904 8.408341 37 H 5.330138 4.167497 4.534923 5.609049 7.783458 31 32 33 34 35 31 H 0.000000 32 H 1.787293 0.000000 33 O 6.909517 7.417427 0.000000 34 H 7.734470 8.196944 0.965588 0.000000 35 H 7.533841 6.846332 4.852232 4.946901 0.000000 36 O 7.932337 7.047954 5.769981 5.887593 0.970615 37 H 7.469193 6.521089 5.833302 6.094439 1.529719 36 37 36 O 0.000000 37 H 0.966260 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.991869 -0.910652 -0.652578 2 8 0 -6.296424 -0.051466 0.257538 3 6 0 -4.944281 0.065950 0.135175 4 6 0 -4.175831 -0.589265 -0.830485 5 6 0 -2.798656 -0.400616 -0.861245 6 6 0 -2.148210 0.435221 0.052120 7 6 0 -0.696710 0.644479 0.073247 8 6 0 0.223057 -0.235411 -0.485299 9 6 0 1.639179 -0.147995 -0.336397 10 6 0 2.294323 0.877252 0.401742 11 6 0 3.662018 0.914923 0.525421 12 6 0 4.448981 -0.070081 -0.091563 13 6 0 3.840052 -1.092398 -0.835805 14 6 0 2.472064 -1.123033 -0.952334 15 1 0 2.007772 -1.914917 -1.528604 16 1 0 4.454050 -1.844456 -1.309995 17 7 0 5.865916 -0.030633 0.031603 18 8 0 6.543463 -0.911490 -0.531090 19 8 0 6.392146 0.892265 0.684985 20 1 0 4.142735 1.702211 1.088201 21 1 0 1.711101 1.656355 0.874038 22 1 0 -0.127039 -1.004788 -1.164922 23 1 0 -0.357271 1.300150 0.861019 24 6 0 -2.944248 1.089703 1.006178 25 6 0 -4.314985 0.910993 1.054995 26 1 0 -4.917040 1.417744 1.799404 27 1 0 -2.471792 1.750609 1.724196 28 1 0 -2.231873 -0.915075 -1.626762 29 1 0 -4.635342 -1.242277 -1.558781 30 1 0 -8.037733 -0.865067 -0.359502 31 1 0 -6.884222 -0.561264 -1.682071 32 1 0 -6.633720 -1.939645 -0.572236 33 8 0 -0.732783 2.526259 -1.075090 34 1 0 0.199044 2.524855 -1.328185 35 1 0 -0.074401 -1.617206 1.362612 36 8 0 -0.115714 -2.258510 2.090015 37 1 0 -0.920497 -2.023690 2.570474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9032966 0.0962975 0.0938230 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.2671694278 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.11D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.17D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002282 0.000163 0.000116 Ang= 0.26 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= 26946027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 897. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2390 897. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 506. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 2396 1322. Error on total polarization charges = 0.02504 SCF Done: E(RB3LYP) = -1012.42256030 A.U. after 15 cycles NFock= 15 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 0.001045807 0.001129385 0.000843748 2 8 -0.000435330 -0.001080579 -0.000757228 3 6 -0.000543242 -0.000139150 -0.000139351 4 6 -0.000085581 0.000081959 0.000045064 5 6 0.000199633 0.000030694 -0.000252681 6 6 0.001161865 0.000138286 0.000472833 7 6 0.002694414 -0.003169032 -0.002535443 8 6 -0.003375493 0.003707970 0.001136719 9 6 -0.000166560 0.000313767 0.000221092 10 6 0.000462572 0.000163607 0.000205971 11 6 -0.000211977 0.000050653 -0.000008872 12 6 0.000721390 -0.000268422 0.000637979 13 6 -0.000390831 -0.000142077 0.000011158 14 6 0.000174080 -0.000152690 -0.000077255 15 1 -0.000013578 0.000019683 -0.000020894 16 1 -0.000059356 0.000030965 -0.000007619 17 7 -0.000547602 0.001896970 -0.001815701 18 8 0.000638975 0.000556193 0.001215972 19 8 -0.000394258 -0.002214872 -0.000084624 20 1 0.000034925 -0.000001090 0.000022315 21 1 0.000093860 -0.000078173 -0.000010678 22 1 -0.000674083 -0.000033089 0.000381893 23 1 -0.000537745 -0.000190819 0.000110625 24 6 -0.000231088 0.000060342 0.000229329 25 6 0.000253791 0.000093120 0.000078459 26 1 0.000011310 0.000005740 0.000010456 27 1 -0.000076227 -0.000053236 -0.000024729 28 1 0.000257035 -0.000117005 -0.000034960 29 1 -0.000014782 0.000014032 -0.000026457 30 1 0.000000939 0.000018404 -0.000067815 31 1 0.000015896 -0.000044502 0.000008582 32 1 -0.000093290 0.000019486 -0.000003535 33 8 0.000082792 -0.000583365 0.000314967 34 1 -0.000029576 -0.000016656 -0.000049431 35 1 0.000419997 0.000842660 -0.001611818 36 8 -0.001744361 -0.000090633 0.002187608 37 1 0.001355678 -0.000798527 -0.000605681 ------------------------------------------------------------------- Cartesian Forces: Max 0.003707970 RMS 0.000896914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005599994 RMS 0.000574517 Search for a saddle point. Step number 80 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 53 68 69 70 75 76 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 --- -0.05993 -0.00011 0.00035 0.00252 0.00357 Eigenvalues --- 0.00449 0.00509 0.00582 0.00960 0.01120 Eigenvalues --- 0.01126 0.01405 0.01507 0.01549 0.01639 Eigenvalues --- 0.01700 0.01722 0.01750 0.01866 0.02053 Eigenvalues --- 0.02087 0.02114 0.02211 0.02327 0.02374 Eigenvalues --- 0.02492 0.02606 0.02680 0.02709 0.02725 Eigenvalues --- 0.02859 0.03778 0.04161 0.04657 0.06278 Eigenvalues --- 0.07108 0.07756 0.08411 0.08495 0.09549 Eigenvalues --- 0.10382 0.10513 0.10789 0.11119 0.11230 Eigenvalues --- 0.11503 0.11662 0.11775 0.12017 0.12610 Eigenvalues --- 0.13135 0.13970 0.14777 0.15477 0.15629 Eigenvalues --- 0.16315 0.16754 0.17085 0.17327 0.17996 Eigenvalues --- 0.18845 0.19186 0.19329 0.19837 0.21586 Eigenvalues --- 0.23126 0.23927 0.26791 0.27457 0.27892 Eigenvalues --- 0.28882 0.29557 0.29749 0.32155 0.32983 Eigenvalues --- 0.33138 0.33483 0.33747 0.33864 0.33932 Eigenvalues --- 0.34664 0.34750 0.34856 0.35058 0.35199 Eigenvalues --- 0.35743 0.35984 0.36090 0.36617 0.38048 Eigenvalues --- 0.39044 0.39644 0.40629 0.41474 0.42304 Eigenvalues --- 0.42957 0.43184 0.43524 0.43598 0.44921 Eigenvalues --- 0.45794 0.47062 0.48157 0.48756 0.54242 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 0.85112 -0.19345 -0.18776 0.13899 -0.13469 D36 R14 D26 D27 D35 1 0.12491 -0.11884 -0.11712 0.10908 0.09530 RFO step: Lambda0=4.754993200D-06 Lambda=-3.25620260D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06705007 RMS(Int)= 0.02311256 Iteration 2 RMS(Cart)= 0.02275074 RMS(Int)= 0.00198842 Iteration 3 RMS(Cart)= 0.00193406 RMS(Int)= 0.00004296 Iteration 4 RMS(Cart)= 0.00000742 RMS(Int)= 0.00004275 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70578 -0.00167 0.00000 -0.01307 -0.01307 2.69271 R2 2.05434 -0.00002 0.00000 0.00032 0.00032 2.05465 R3 2.06449 -0.00002 0.00000 0.00039 0.00039 2.06488 R4 2.06452 -0.00004 0.00000 0.00068 0.00068 2.06520 R5 2.57520 -0.00053 0.00000 -0.00239 -0.00239 2.57281 R6 2.64043 -0.00000 0.00000 0.00057 0.00057 2.64100 R7 2.64304 0.00020 0.00000 0.00028 0.00028 2.64332 R8 2.62743 0.00002 0.00000 -0.00040 -0.00040 2.62703 R9 2.04229 0.00001 0.00000 -0.00001 -0.00001 2.04228 R10 2.64288 -0.00010 0.00000 0.00030 0.00030 2.64317 R11 2.04573 0.00022 0.00000 0.00092 0.00092 2.04665 R12 2.77158 -0.00145 0.00000 -0.00717 -0.00717 2.76442 R13 2.65387 0.00014 0.00000 -0.00029 -0.00029 2.65358 R14 2.62675 -0.00560 0.00000 -0.02824 -0.02824 2.59851 R15 2.04030 -0.00025 0.00000 -0.00056 -0.00056 2.03974 R16 4.16644 -0.00063 0.00000 0.00524 0.00524 4.17167 R17 2.69590 0.00037 0.00000 0.00570 0.00570 2.70160 R18 2.04963 0.00007 0.00000 0.00128 0.00128 2.05091 R19 4.39645 -0.00001 0.00000 -0.04489 -0.04489 4.35156 R20 2.68926 0.00030 0.00000 0.00003 0.00003 2.68928 R21 2.68831 0.00021 0.00000 -0.00030 -0.00030 2.68801 R22 2.59609 -0.00014 0.00000 -0.00028 -0.00028 2.59581 R23 2.04424 -0.00011 0.00000 -0.00017 -0.00017 2.04407 R24 2.65250 0.00011 0.00000 0.00012 0.00012 2.65262 R25 2.04198 0.00002 0.00000 0.00001 0.00001 2.04199 R26 2.65224 0.00023 0.00000 -0.00008 -0.00008 2.65216 R27 2.68875 -0.00033 0.00000 -0.00023 -0.00023 2.68851 R28 2.59513 -0.00007 0.00000 0.00028 0.00028 2.59541 R29 2.04181 -0.00005 0.00000 0.00002 0.00002 2.04183 R30 2.04818 -0.00000 0.00000 -0.00011 -0.00011 2.04807 R31 2.35391 -0.00053 0.00000 -0.00180 -0.00180 2.35210 R32 2.35691 -0.00199 0.00000 -0.00644 -0.00644 2.35048 R33 2.61387 -0.00018 0.00000 0.00031 0.00031 2.61418 R34 2.04890 -0.00009 0.00000 -0.00005 -0.00005 2.04885 R35 2.04703 0.00000 0.00000 0.00001 0.00001 2.04704 R36 1.82470 -0.00001 0.00000 0.00015 0.00015 1.82484 R37 1.83420 0.00182 0.00000 0.00385 0.00385 1.83804 R38 1.82597 -0.00165 0.00000 -0.00656 -0.00656 1.81941 A1 1.84497 0.00002 0.00000 0.00266 0.00266 1.84763 A2 1.93822 0.00002 0.00000 0.00298 0.00298 1.94120 A3 1.93822 0.00007 0.00000 0.00277 0.00277 1.94098 A4 1.91286 -0.00004 0.00000 -0.00310 -0.00310 1.90976 A5 1.91246 -0.00004 0.00000 -0.00262 -0.00262 1.90984 A6 1.91582 -0.00003 0.00000 -0.00267 -0.00268 1.91314 A7 2.06753 -0.00034 0.00000 0.00026 0.00026 2.06779 A8 2.17408 -0.00012 0.00000 -0.00092 -0.00092 2.17316 A9 2.02578 0.00005 0.00000 0.00073 0.00073 2.02650 A10 2.08333 0.00007 0.00000 0.00020 0.00020 2.08352 A11 2.09026 -0.00002 0.00000 -0.00004 -0.00004 2.09022 A12 2.11208 0.00000 0.00000 -0.00018 -0.00018 2.11190 A13 2.08085 0.00002 0.00000 0.00021 0.00021 2.08106 A14 2.12623 -0.00013 0.00000 -0.00080 -0.00080 2.12543 A15 2.05981 0.00023 0.00000 0.00353 0.00353 2.06334 A16 2.09709 -0.00010 0.00000 -0.00275 -0.00275 2.09435 A17 2.15911 -0.00093 0.00000 -0.00790 -0.00791 2.15120 A18 2.04718 0.00024 0.00000 0.00157 0.00156 2.04874 A19 2.07681 0.00069 0.00000 0.00642 0.00642 2.08322 A20 2.16368 -0.00071 0.00000 -0.00480 -0.00481 2.15887 A21 1.99138 0.00001 0.00000 -0.00729 -0.00729 1.98410 A22 1.66903 0.00036 0.00000 -0.00000 -0.00003 1.66900 A23 2.05960 0.00063 0.00000 0.01294 0.01295 2.07255 A24 1.91964 -0.00008 0.00000 -0.00481 -0.00482 1.91482 A25 1.43725 0.00004 0.00000 0.00332 0.00335 1.44060 A26 2.18475 0.00051 0.00000 0.00548 0.00528 2.19003 A27 2.07971 -0.00074 0.00000 -0.00910 -0.00897 2.07074 A28 1.54299 0.00005 0.00000 0.02595 0.02586 1.56885 A29 2.01449 0.00025 0.00000 0.00489 0.00486 2.01935 A30 1.65129 -0.00007 0.00000 0.00635 0.00624 1.65753 A31 1.60592 -0.00015 0.00000 -0.04931 -0.04927 1.55666 A32 2.15948 0.00066 0.00000 0.00190 0.00189 2.16137 A33 2.08745 -0.00048 0.00000 -0.00189 -0.00189 2.08556 A34 2.03625 -0.00018 0.00000 -0.00001 -0.00001 2.03624 A35 2.12325 0.00003 0.00000 -0.00025 -0.00025 2.12299 A36 2.09108 0.00003 0.00000 0.00077 0.00077 2.09185 A37 2.06882 -0.00006 0.00000 -0.00051 -0.00051 2.06831 A38 2.09365 0.00015 0.00000 0.00049 0.00049 2.09414 A39 2.10571 -0.00005 0.00000 0.00009 0.00009 2.10580 A40 2.08380 -0.00010 0.00000 -0.00057 -0.00057 2.08323 A41 2.09554 -0.00016 0.00000 -0.00033 -0.00033 2.09521 A42 2.09535 -0.00047 0.00000 -0.00236 -0.00236 2.09300 A43 2.09228 0.00063 0.00000 0.00268 0.00268 2.09496 A44 2.08683 0.00004 0.00000 -0.00011 -0.00011 2.08672 A45 2.08653 0.00002 0.00000 0.00047 0.00047 2.08700 A46 2.10983 -0.00005 0.00000 -0.00037 -0.00037 2.10946 A47 2.13079 0.00012 0.00000 0.00022 0.00022 2.13101 A48 2.07164 -0.00008 0.00000 -0.00031 -0.00031 2.07133 A49 2.08075 -0.00004 0.00000 0.00010 0.00010 2.08085 A50 2.07485 0.00129 0.00000 0.00461 0.00446 2.07931 A51 2.07835 0.00005 0.00000 0.00128 0.00113 2.07948 A52 2.12989 -0.00131 0.00000 -0.00546 -0.00561 2.12428 A53 2.12408 -0.00015 0.00000 -0.00125 -0.00125 2.12283 A54 2.07941 0.00012 0.00000 0.00167 0.00166 2.08108 A55 2.07969 0.00003 0.00000 -0.00042 -0.00042 2.07926 A56 2.09524 -0.00002 0.00000 0.00028 0.00028 2.09552 A57 2.07661 0.00002 0.00000 0.00003 0.00003 2.07664 A58 2.11133 -0.00001 0.00000 -0.00031 -0.00031 2.11102 A59 1.69057 0.00004 0.00000 0.01338 0.01338 1.70396 A60 1.82092 0.00056 0.00000 0.00695 0.00695 1.82787 A61 3.21861 -0.00019 0.00000 -0.01938 -0.01938 3.19923 A62 3.05135 -0.00009 0.00000 -0.01644 -0.01643 3.03492 D1 3.12218 0.00011 0.00000 0.05618 0.05618 -3.10482 D2 -1.08770 0.00009 0.00000 0.05565 0.05565 -1.03205 D3 1.04935 0.00011 0.00000 0.05626 0.05626 1.10561 D4 0.00913 0.00005 0.00000 -0.04046 -0.04046 -0.03133 D5 -3.13460 0.00005 0.00000 -0.03869 -0.03869 3.10990 D6 -3.13739 -0.00001 0.00000 0.00295 0.00295 -3.13444 D7 0.00595 -0.00001 0.00000 0.00465 0.00465 0.01060 D8 0.00641 -0.00000 0.00000 0.00113 0.00113 0.00754 D9 -3.13344 -0.00000 0.00000 0.00282 0.00282 -3.13061 D10 3.14082 0.00002 0.00000 -0.00191 -0.00191 3.13891 D11 -0.00061 0.00001 0.00000 -0.00351 -0.00351 -0.00412 D12 -0.00279 0.00001 0.00000 -0.00024 -0.00023 -0.00303 D13 3.13896 0.00000 0.00000 -0.00183 -0.00184 3.13713 D14 -0.00181 -0.00001 0.00000 0.00177 0.00176 -0.00005 D15 -3.13225 -0.00003 0.00000 0.00402 0.00401 -3.12824 D16 3.13807 -0.00002 0.00000 0.00010 0.00010 3.13816 D17 0.00762 -0.00003 0.00000 0.00235 0.00235 0.00997 D18 3.12088 0.00005 0.00000 0.00228 0.00225 3.12314 D19 -0.00622 0.00002 0.00000 -0.00534 -0.00535 -0.01157 D20 -0.03209 0.00006 0.00000 0.00002 0.00000 -0.03209 D21 3.12399 0.00004 0.00000 -0.00760 -0.00759 3.11639 D22 -0.37057 -0.00004 0.00000 -0.09337 -0.09337 -0.46394 D23 -3.11355 0.00001 0.00000 -0.09867 -0.09867 3.07097 D24 1.70150 -0.00020 0.00000 -0.10193 -0.10193 1.59958 D25 2.75631 -0.00002 0.00000 -0.08567 -0.08567 2.67063 D26 0.01332 0.00003 0.00000 -0.09096 -0.09097 -0.07764 D27 -1.45481 -0.00018 0.00000 -0.09422 -0.09422 -1.54903 D28 0.00994 -0.00001 0.00000 0.00625 0.00625 0.01620 D29 -3.13377 -0.00000 0.00000 0.00264 0.00265 -3.13112 D30 -3.11787 -0.00002 0.00000 -0.00089 -0.00092 -3.11879 D31 0.02160 -0.00001 0.00000 -0.00449 -0.00452 0.01708 D32 -2.99630 0.00014 0.00000 -0.00171 -0.00175 -2.99805 D33 0.24890 -0.00005 0.00000 -0.01738 -0.01736 0.23154 D34 -1.34661 0.00009 0.00000 0.02450 0.02454 -1.32208 D35 -0.26765 -0.00006 0.00000 -0.00065 -0.00069 -0.26833 D36 2.97755 -0.00025 0.00000 -0.01631 -0.01629 2.96126 D37 1.38204 -0.00011 0.00000 0.02557 0.02560 1.40764 D38 1.33613 0.00019 0.00000 0.00565 0.00559 1.34171 D39 -1.70186 0.00000 0.00000 -0.01002 -0.01002 -1.71188 D40 2.98581 0.00014 0.00000 0.03186 0.03188 3.01769 D41 -2.82635 0.00024 0.00000 -0.18110 -0.18110 -3.00745 D42 -0.56976 -0.00041 0.00000 -0.18864 -0.18864 -0.75840 D43 1.47374 0.00027 0.00000 -0.17391 -0.17391 1.29983 D44 -0.01361 0.00004 0.00000 -0.00918 -0.00920 -0.02281 D45 3.13196 0.00002 0.00000 -0.00756 -0.00758 3.12438 D46 3.02782 0.00016 0.00000 0.00522 0.00527 3.03308 D47 -0.10980 0.00014 0.00000 0.00684 0.00688 -0.10292 D48 -1.60714 -0.00001 0.00000 -0.04605 -0.04607 -1.65321 D49 1.53843 -0.00004 0.00000 -0.04443 -0.04445 1.49398 D50 0.28708 -0.00037 0.00000 -0.38308 -0.38341 -0.09633 D51 2.47351 0.00014 0.00000 -0.37498 -0.37482 2.09869 D52 -1.79292 0.00037 0.00000 -0.37364 -0.37347 -2.16638 D53 3.13337 0.00000 0.00000 0.00380 0.00380 3.13717 D54 -0.01787 -0.00000 0.00000 0.00495 0.00495 -0.01292 D55 -0.01209 0.00002 0.00000 0.00223 0.00223 -0.00987 D56 3.11985 0.00002 0.00000 0.00337 0.00337 3.12322 D57 -3.13482 0.00001 0.00000 -0.00233 -0.00233 -3.13715 D58 0.00377 0.00002 0.00000 -0.00086 -0.00086 0.00291 D59 0.01048 -0.00001 0.00000 -0.00083 -0.00083 0.00965 D60 -3.13412 -0.00000 0.00000 0.00064 0.00064 -3.13348 D61 0.00654 -0.00001 0.00000 -0.00319 -0.00319 0.00334 D62 3.13943 -0.00000 0.00000 -0.00051 -0.00051 3.13892 D63 -3.12553 -0.00001 0.00000 -0.00433 -0.00433 -3.12986 D64 0.00736 0.00000 0.00000 -0.00165 -0.00164 0.00572 D65 0.00122 -0.00001 0.00000 0.00271 0.00271 0.00394 D66 3.13808 0.00000 0.00000 0.00166 0.00166 3.13974 D67 -3.13178 -0.00002 0.00000 0.00006 0.00006 -3.13172 D68 0.00508 -0.00000 0.00000 -0.00099 -0.00099 0.00408 D69 -0.00284 0.00002 0.00000 -0.00134 -0.00134 -0.00418 D70 3.13802 -0.00000 0.00000 -0.00183 -0.00183 3.13619 D71 -3.13970 0.00001 0.00000 -0.00028 -0.00028 -3.13998 D72 0.00116 -0.00001 0.00000 -0.00077 -0.00076 0.00040 D73 -3.13466 -0.00088 0.00000 -0.02182 -0.02182 3.12670 D74 -0.00802 0.00089 0.00000 0.00950 0.00949 0.00148 D75 0.00220 -0.00086 0.00000 -0.02288 -0.02288 -0.02068 D76 3.12884 0.00090 0.00000 0.00844 0.00844 3.13728 D77 -0.00328 -0.00001 0.00000 0.00043 0.00043 -0.00284 D78 3.14133 -0.00002 0.00000 -0.00104 -0.00104 3.14029 D79 3.13905 0.00001 0.00000 0.00093 0.00093 3.13998 D80 0.00048 0.00000 0.00000 -0.00055 -0.00055 -0.00007 D81 -0.00558 -0.00000 0.00000 -0.00356 -0.00357 -0.00915 D82 3.13585 0.00001 0.00000 -0.00194 -0.00194 3.13391 D83 3.13813 -0.00001 0.00000 0.00004 0.00003 3.13816 D84 -0.00363 -0.00000 0.00000 0.00167 0.00166 -0.00197 Item Value Threshold Converged? Maximum Force 0.005600 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.420933 0.001800 NO RMS Displacement 0.077631 0.001200 NO Predicted change in Energy=-2.407225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.041512 -0.921804 -0.282259 2 8 0 -6.305967 -0.018381 0.538225 3 6 0 -4.962440 0.087199 0.344856 4 6 0 -4.235349 -0.659510 -0.586234 5 6 0 -2.861478 -0.477386 -0.695187 6 6 0 -2.174201 0.440047 0.106280 7 6 0 -0.727073 0.641655 0.034510 8 6 0 0.158118 -0.325043 -0.381131 9 6 0 1.582906 -0.230961 -0.310706 10 6 0 2.278394 0.907861 0.183883 11 6 0 3.650473 0.947737 0.235954 12 6 0 4.401653 -0.151370 -0.209115 13 6 0 3.751966 -1.289333 -0.711754 14 6 0 2.379721 -1.320357 -0.759726 15 1 0 1.883698 -2.201389 -1.150041 16 1 0 4.337780 -2.129049 -1.056951 17 7 0 5.822715 -0.107680 -0.156655 18 8 0 6.473981 -1.096630 -0.540138 19 8 0 6.381467 0.910898 0.287616 20 1 0 4.162341 1.821806 0.612302 21 1 0 1.723597 1.772370 0.522767 22 1 0 -0.231296 -1.208652 -0.876569 23 1 0 -0.367744 1.434994 0.672136 24 6 0 -2.928913 1.188411 1.023981 25 6 0 -4.295783 1.016681 1.149983 26 1 0 -4.866246 1.594994 1.866609 27 1 0 -2.428011 1.915310 1.653437 28 1 0 -2.324598 -1.060006 -1.433627 29 1 0 -4.725209 -1.377462 -1.228539 30 1 0 -8.081510 -0.814934 0.016320 31 1 0 -6.939313 -0.668106 -1.340160 32 1 0 -6.720955 -1.953893 -0.119869 33 8 0 -0.808700 2.267222 -1.456854 34 1 0 0.140202 2.337977 -1.621446 35 1 0 -0.071169 -1.398888 1.642956 36 8 0 -0.104041 -1.937756 2.452023 37 1 0 -0.647776 -1.429490 3.062744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424918 0.000000 3 C 2.394556 1.361472 0.000000 4 C 2.834739 2.441908 1.397557 0.000000 5 C 4.223825 3.687343 2.411325 1.390166 0.000000 6 C 5.069153 4.179501 2.820584 2.436582 1.398707 7 C 6.512824 5.640340 4.282764 3.792935 2.518014 8 C 7.224996 6.536333 5.188171 4.410951 3.039703 9 C 8.652089 7.937266 6.585783 5.840519 4.467784 10 C 9.509237 8.641455 7.288969 6.743781 5.395364 11 C 10.866566 10.007769 8.656480 8.089834 6.730787 12 C 11.469304 10.734493 9.383498 8.660152 7.286674 13 C 10.808270 10.214685 8.885502 8.013091 6.663120 14 C 9.441740 8.878120 7.557027 6.650261 5.308948 15 H 9.058132 8.642128 7.371700 6.335456 5.069100 16 H 11.469344 10.967628 9.662862 8.710893 7.395145 17 N 12.890574 12.148899 10.798567 10.082346 8.708725 18 O 13.519083 12.870609 11.531539 10.718346 9.357259 19 O 13.559495 12.723889 11.373917 10.767849 9.398152 20 H 11.569527 10.629076 9.292041 8.838248 7.505321 21 H 9.205095 8.226842 6.897430 6.530924 5.250498 22 H 6.842114 6.349805 5.055179 4.051949 2.735965 23 H 7.141747 6.114960 4.799468 4.574802 3.427168 24 C 4.803409 3.618950 2.410209 2.777477 2.394779 25 C 3.653501 2.342316 1.398784 2.414067 2.773828 26 H 3.960264 2.537791 2.144395 3.390761 3.857027 27 H 5.751567 4.474528 3.387876 3.861644 3.380669 28 H 4.857367 4.563385 3.381906 2.128248 1.083041 29 H 2.543291 2.732646 2.162656 1.080728 2.137310 30 H 1.087275 2.014803 3.263491 3.896175 5.279102 31 H 1.092686 2.086049 2.705142 2.807116 4.132929 32 H 1.092856 2.086027 2.733935 2.840978 4.172125 33 O 7.099120 6.278875 5.025158 4.589735 3.510969 34 H 7.999787 7.195116 5.913484 5.403891 4.218329 35 H 7.247051 6.480659 5.274282 4.780833 3.755250 36 O 7.525753 6.768347 5.669624 5.285133 4.431825 37 H 7.233716 6.354491 5.320112 5.174804 4.464194 6 7 8 9 10 6 C 0.000000 7 C 1.462866 0.000000 8 C 2.502527 1.375072 0.000000 9 C 3.839268 2.493318 1.429626 0.000000 10 C 4.477775 3.020928 2.516915 1.423108 0.000000 11 C 5.848195 4.392854 3.767931 2.441926 1.373645 12 C 6.609925 5.195389 4.250570 2.821700 2.405129 13 C 6.227310 4.934310 3.735627 2.446592 2.793071 14 C 4.958548 3.759318 2.463637 1.422434 2.421904 15 H 5.002206 4.037596 2.662616 2.162763 3.406255 16 H 7.096425 5.875442 4.602255 3.427675 3.873443 17 N 8.019962 6.595283 5.673208 4.244397 3.702634 18 O 8.807399 7.430143 6.364806 4.972388 4.705862 19 O 8.570533 7.118138 6.380035 4.968704 4.104385 20 H 6.505158 5.062902 4.650771 3.423344 2.137311 21 H 4.140215 2.742753 2.768916 2.174352 1.081674 22 H 2.731132 2.121202 1.085296 2.137150 3.450033 23 H 2.138551 1.079385 2.117459 2.747074 2.741953 24 C 1.404213 2.475095 3.714114 4.914520 5.282094 25 C 2.433707 3.757740 4.897118 6.184593 6.645674 26 H 3.417567 4.625818 5.829503 7.047437 7.372217 27 H 2.152793 2.671388 3.980793 4.954976 5.032374 28 H 2.155015 2.757383 2.794959 4.149320 5.260834 29 H 3.404808 4.653731 5.066810 6.476819 7.501206 30 H 6.039815 7.497314 8.263742 9.687564 10.503509 31 H 5.101616 6.495931 7.170143 8.595294 9.474835 32 H 5.143448 6.533553 7.074111 8.482865 9.448289 33 O 2.765240 2.207555 2.968459 3.643398 3.751003 34 H 3.455956 2.524255 2.937749 3.224729 3.142659 35 H 3.188385 2.679761 2.302747 2.813682 3.601448 36 O 3.929633 3.589693 3.270525 3.659454 4.349481 37 H 3.816519 3.669622 3.705340 4.218124 4.723719 11 12 13 14 15 11 C 0.000000 12 C 1.403708 0.000000 13 C 2.431653 1.403460 0.000000 14 C 2.783961 2.399565 1.373433 0.000000 15 H 3.867748 3.380535 2.124704 1.083791 0.000000 16 H 3.407435 2.152701 1.080491 2.139233 2.456912 17 N 2.446770 1.422700 2.447946 3.699795 4.570151 18 O 3.571268 2.301659 2.734219 4.106243 4.760585 19 O 2.731731 2.301047 3.571279 4.699935 5.655361 20 H 1.080576 2.150679 3.405983 3.864374 4.948148 21 H 2.115450 3.377634 3.874577 3.411781 4.314473 22 H 4.577756 4.798704 3.987487 2.616016 2.352342 23 H 4.071085 5.102970 5.129242 4.146173 4.648935 24 C 6.630779 7.553326 7.333903 6.136540 6.275216 25 C 7.998948 8.880139 8.576131 7.326055 7.337034 26 H 8.695543 9.656726 9.446739 8.240203 8.311103 27 H 6.316124 7.374590 7.352278 6.277515 6.587681 28 H 6.520737 6.896920 6.123588 4.759469 4.369546 29 H 8.814949 9.265103 8.493370 7.120610 6.660531 30 H 11.865692 12.502819 11.865340 10.502145 10.128574 31 H 10.827680 11.408935 10.727733 9.359847 8.957267 32 H 10.775554 11.268072 10.510663 9.145113 8.669634 33 O 4.948824 5.878284 5.831289 4.850024 5.226052 34 H 4.207695 5.133370 5.199015 4.375090 4.885472 35 H 4.619190 4.999260 4.491438 3.433061 3.502334 36 O 5.228136 5.529385 5.029783 4.106773 4.122556 37 H 5.667177 6.151047 5.798638 4.877390 4.975113 16 17 18 19 20 16 H 0.000000 17 N 2.664863 0.000000 18 O 2.428238 1.244680 0.000000 19 O 3.902025 1.243818 2.173454 0.000000 20 H 4.292603 2.659145 3.897315 2.420680 0.000000 21 H 4.954849 4.560588 5.650405 4.742697 2.440888 22 H 4.664346 6.195277 6.714646 7.041055 5.541161 23 H 6.150943 6.433390 7.395128 6.780441 4.546963 24 C 8.254735 8.925511 9.802158 9.343576 7.131378 25 C 9.450110 10.264281 11.104521 10.712540 8.513353 26 H 10.350352 11.011202 11.901177 11.378587 9.118120 27 H 8.335405 8.685816 9.650338 8.971132 6.672740 28 H 6.758108 8.301583 8.843905 9.090804 7.387222 29 H 9.095718 10.678013 11.223842 11.440873 9.623542 30 H 12.534655 13.923275 14.568847 14.568109 12.538719 31 H 11.374858 12.829034 13.443962 13.512442 11.543765 32 H 11.099748 12.678860 13.229431 13.418141 11.542881 33 O 6.780367 7.162844 8.074237 7.522053 5.402874 34 H 6.155699 6.357499 7.285774 6.680902 4.629650 35 H 5.221251 6.296322 6.906246 6.986312 5.418277 36 O 5.663855 6.729101 7.275362 7.406841 5.976696 37 H 6.505155 7.347037 7.988177 7.911321 6.301811 21 22 23 24 25 21 H 0.000000 22 H 3.829653 0.000000 23 H 2.123638 3.066916 0.000000 24 C 4.715726 4.078620 2.596957 0.000000 25 C 6.098967 5.057576 3.979047 1.383365 0.000000 26 H 6.727808 6.071920 4.657133 2.151416 1.083248 27 H 4.305194 4.581008 2.332029 1.084205 2.132972 28 H 5.313917 2.171250 3.806382 3.385322 3.856583 29 H 7.387531 4.510835 5.523584 3.858008 3.402013 30 H 10.153362 7.910633 8.061914 5.619432 4.355655 31 H 9.190889 6.745710 7.187342 5.011898 4.003445 32 H 9.252485 6.575990 7.243971 5.055892 4.039591 33 O 3.252124 3.570970 2.328013 3.437103 4.529812 34 H 2.724830 3.642997 2.516725 4.211799 5.394868 35 H 3.812202 2.531765 3.010205 3.904350 4.891355 36 O 4.563696 3.409884 3.822693 4.448835 5.291002 37 H 4.725124 3.967419 3.741483 4.026605 4.790653 26 27 28 29 30 26 H 0.000000 27 H 2.468407 0.000000 28 H 4.939691 4.288725 0.000000 29 H 4.293638 4.942191 2.430179 0.000000 30 H 4.423714 6.488176 5.941754 3.623654 0.000000 31 H 4.438761 5.998959 4.632269 2.327639 1.779384 32 H 4.469971 6.045222 4.674713 2.354659 1.779575 33 O 5.287814 3.524191 3.656355 5.354894 8.035153 34 H 6.146793 4.183207 4.202000 6.134418 8.956543 35 H 5.657395 4.066783 3.828596 5.468641 8.194664 36 O 5.958325 4.569978 4.560657 5.934278 8.416258 37 H 5.326700 4.042657 4.813066 5.919736 8.057219 31 32 33 34 35 31 H 0.000000 32 H 1.786067 0.000000 33 O 6.798102 7.386481 0.000000 34 H 7.696440 8.231060 0.965666 0.000000 35 H 7.523592 6.901829 4.857276 4.966402 0.000000 36 O 7.919192 7.099186 5.784263 5.910557 0.972651 37 H 7.716781 6.876593 5.841091 6.062701 1.532714 36 37 36 O 0.000000 37 H 0.962789 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.982035 -0.828247 -0.742056 2 8 0 -6.283936 -0.106976 0.269289 3 6 0 -4.935526 0.038170 0.149584 4 6 0 -4.169544 -0.504283 -0.885879 5 6 0 -2.794461 -0.301091 -0.906462 6 6 0 -2.144065 0.437630 0.087348 7 6 0 -0.697249 0.652572 0.109718 8 6 0 0.210818 -0.208807 -0.459723 9 6 0 1.631353 -0.127863 -0.320586 10 6 0 2.298590 0.889514 0.417639 11 6 0 3.667593 0.920948 0.526010 12 6 0 4.443992 -0.064485 -0.103691 13 6 0 3.822799 -1.079304 -0.847977 14 6 0 2.453406 -1.102892 -0.950561 15 1 0 1.979479 -1.888335 -1.527687 16 1 0 4.428052 -1.831108 -1.333695 17 7 0 5.861896 -0.029292 0.007590 18 8 0 6.535278 -0.919429 -0.543265 19 8 0 6.395355 0.880149 0.667455 20 1 0 4.157905 1.702416 1.088634 21 1 0 1.724324 1.666938 0.903281 22 1 0 -0.152882 -0.975389 -1.136437 23 1 0 -0.367729 1.302044 0.906382 24 6 0 -2.937200 0.984341 1.109041 25 6 0 -4.305975 0.787914 1.148656 26 1 0 -4.906398 1.208922 1.945947 27 1 0 -2.465297 1.570673 1.889441 28 1 0 -2.226801 -0.721996 -1.727181 29 1 0 -4.630047 -1.079240 -1.676658 30 1 0 -8.032750 -0.785842 -0.465709 31 1 0 -6.845410 -0.366549 -1.722938 32 1 0 -6.657761 -1.871226 -0.779131 33 8 0 -0.741967 2.544931 -1.026187 34 1 0 0.211394 2.649349 -1.138927 35 1 0 -0.078852 -1.668639 1.297441 36 8 0 -0.134882 -2.359427 1.979879 37 1 0 -0.704255 -1.985655 2.660373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9033086 0.0964947 0.0940905 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1528.5675340096 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.07D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 8.61D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999760 -0.021908 -0.000278 0.000136 Ang= -2.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26820300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 503. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1230 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 302. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2237 2014. Error on total polarization charges = 0.02504 SCF Done: E(RB3LYP) = -1012.42243942 A.U. after 15 cycles NFock= 15 Conv=0.60D-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 -0.001141351 -0.001298761 -0.000948556 2 8 0.000225593 0.001467685 0.000778652 3 6 0.000926986 -0.000093291 0.000101247 4 6 -0.000184864 0.000052063 -0.000034504 5 6 -0.000011600 -0.000057005 0.000351140 6 6 -0.001654227 -0.000183253 -0.000749119 7 6 -0.002377986 0.004962915 0.001903627 8 6 0.004467935 -0.004085501 -0.001596990 9 6 -0.000450959 -0.000273188 -0.000368611 10 6 -0.000595402 -0.000387417 -0.000024849 11 6 0.000422067 -0.000128060 -0.000086198 12 6 -0.000588824 0.000286449 -0.000591769 13 6 0.000240751 0.000016100 0.000000238 14 6 -0.000205292 0.000263389 0.000006923 15 1 0.000016939 -0.000020611 0.000007507 16 1 0.000028574 0.000002595 0.000009445 17 7 0.000459366 -0.001475531 0.002048110 18 8 -0.000365145 -0.000634129 -0.001260173 19 8 0.000143502 0.001872204 -0.000096580 20 1 -0.000015518 0.000008025 0.000007959 21 1 -0.000122775 0.000029979 0.000000074 22 1 0.000479869 -0.000065531 0.000004791 23 1 0.000669876 -0.000055747 0.000423281 24 6 -0.000107270 -0.000212035 -0.000093490 25 6 -0.000037683 -0.000136011 0.000018173 26 1 -0.000011521 -0.000008443 -0.000002216 27 1 0.000064068 0.000077787 -0.000054159 28 1 -0.000059047 0.000001197 0.000073295 29 1 -0.000044980 -0.000030053 -0.000005197 30 1 -0.000031951 -0.000065385 0.000073527 31 1 -0.000036161 0.000070800 -0.000005599 32 1 0.000119305 -0.000018967 -0.000052444 33 8 -0.000196564 0.000337553 0.000052559 34 1 0.000012378 -0.000124141 -0.000135474 35 1 -0.000099318 0.000087304 0.000380836 36 8 0.001094506 -0.001148431 -0.000999410 37 1 -0.001033276 0.000965448 0.000863958 ------------------------------------------------------------------- Cartesian Forces: Max 0.004962915 RMS 0.000977870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006278057 RMS 0.000589507 Search for a saddle point. Step number 81 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 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 --- -0.05996 -0.00084 0.00063 0.00296 0.00357 Eigenvalues --- 0.00446 0.00509 0.00617 0.00959 0.01120 Eigenvalues --- 0.01129 0.01403 0.01504 0.01546 0.01641 Eigenvalues --- 0.01700 0.01722 0.01749 0.01866 0.02052 Eigenvalues --- 0.02085 0.02114 0.02211 0.02326 0.02374 Eigenvalues --- 0.02492 0.02606 0.02680 0.02709 0.02725 Eigenvalues --- 0.02859 0.03772 0.04159 0.04655 0.06276 Eigenvalues --- 0.07086 0.07741 0.08412 0.08494 0.09582 Eigenvalues --- 0.10383 0.10513 0.10786 0.11119 0.11230 Eigenvalues --- 0.11491 0.11633 0.11776 0.12005 0.12610 Eigenvalues --- 0.13117 0.13974 0.14771 0.15501 0.15631 Eigenvalues --- 0.16314 0.16756 0.17085 0.17342 0.17996 Eigenvalues --- 0.18845 0.19187 0.19331 0.19836 0.21587 Eigenvalues --- 0.23132 0.23943 0.26785 0.27460 0.27894 Eigenvalues --- 0.28896 0.29583 0.29771 0.32164 0.32988 Eigenvalues --- 0.33141 0.33483 0.33747 0.33866 0.33934 Eigenvalues --- 0.34663 0.34749 0.34855 0.35065 0.35201 Eigenvalues --- 0.35743 0.35984 0.36090 0.36616 0.38064 Eigenvalues --- 0.39044 0.39642 0.40653 0.41474 0.42312 Eigenvalues --- 0.42958 0.43185 0.43524 0.43601 0.44926 Eigenvalues --- 0.45793 0.47061 0.48158 0.48756 0.54255 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 0.85139 -0.19342 -0.18732 0.13959 -0.13175 D36 R14 D26 D27 D35 1 0.12570 -0.11934 -0.11443 0.11052 0.09617 RFO step: Lambda0=6.947523741D-06 Lambda=-9.14531778D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05219985 RMS(Int)= 0.02532342 Iteration 2 RMS(Cart)= 0.02489613 RMS(Int)= 0.00238177 Iteration 3 RMS(Cart)= 0.00228512 RMS(Int)= 0.00003033 Iteration 4 RMS(Cart)= 0.00000954 RMS(Int)= 0.00002985 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69271 0.00193 0.00000 0.01592 0.01592 2.70863 R2 2.05465 0.00004 0.00000 -0.00021 -0.00021 2.05445 R3 2.06488 0.00001 0.00000 -0.00052 -0.00052 2.06436 R4 2.06520 0.00005 0.00000 -0.00071 -0.00071 2.06449 R5 2.57281 0.00082 0.00000 0.00168 0.00168 2.57449 R6 2.64100 -0.00012 0.00000 -0.00075 -0.00075 2.64025 R7 2.64332 -0.00013 0.00000 -0.00055 -0.00056 2.64276 R8 2.62703 0.00020 0.00000 0.00059 0.00059 2.62762 R9 2.04228 0.00004 0.00000 0.00019 0.00019 2.04247 R10 2.64317 0.00005 0.00000 0.00001 0.00001 2.64319 R11 2.04665 -0.00008 0.00000 -0.00071 -0.00071 2.04595 R12 2.76442 0.00200 0.00000 0.01080 0.01080 2.77521 R13 2.65358 -0.00010 0.00000 -0.00035 -0.00035 2.65323 R14 2.59851 0.00628 0.00000 0.03194 0.03194 2.63045 R15 2.03974 0.00043 0.00000 0.00037 0.00037 2.04011 R16 4.17167 0.00022 0.00000 -0.01276 -0.01276 4.15891 R17 2.70160 -0.00108 0.00000 -0.01360 -0.01360 2.68800 R18 2.05091 -0.00012 0.00000 -0.00158 -0.00158 2.04934 R19 4.35156 0.00026 0.00000 0.02660 0.02660 4.37816 R20 2.68928 -0.00051 0.00000 -0.00022 -0.00022 2.68906 R21 2.68801 -0.00024 0.00000 0.00089 0.00089 2.68890 R22 2.59581 0.00026 0.00000 0.00049 0.00049 2.59631 R23 2.04407 0.00009 0.00000 0.00031 0.00031 2.04438 R24 2.65262 -0.00020 0.00000 -0.00027 -0.00027 2.65235 R25 2.04199 0.00000 0.00000 0.00009 0.00009 2.04208 R26 2.65216 -0.00014 0.00000 0.00111 0.00111 2.65327 R27 2.68851 0.00026 0.00000 0.00042 0.00042 2.68893 R28 2.59541 0.00006 0.00000 -0.00105 -0.00105 2.59437 R29 2.04183 0.00001 0.00000 -0.00021 -0.00021 2.04162 R30 2.04807 0.00001 0.00000 0.00015 0.00015 2.04822 R31 2.35210 0.00070 0.00000 0.00330 0.00330 2.35541 R32 2.35048 0.00157 0.00000 0.00885 0.00885 2.35933 R33 2.61418 0.00003 0.00000 -0.00033 -0.00033 2.61385 R34 2.04885 0.00005 0.00000 -0.00018 -0.00018 2.04867 R35 2.04704 -0.00000 0.00000 -0.00002 -0.00002 2.04702 R36 1.82484 0.00002 0.00000 -0.00145 -0.00145 1.82339 R37 1.83804 -0.00001 0.00000 -0.00299 -0.00299 1.83505 R38 1.81941 0.00164 0.00000 0.00589 0.00589 1.82530 A1 1.84763 0.00004 0.00000 -0.00220 -0.00220 1.84543 A2 1.94120 -0.00003 0.00000 -0.00256 -0.00257 1.93864 A3 1.94098 -0.00007 0.00000 -0.00354 -0.00355 1.93744 A4 1.90976 0.00003 0.00000 0.00256 0.00256 1.91232 A5 1.90984 0.00002 0.00000 0.00315 0.00315 1.91299 A6 1.91314 0.00001 0.00000 0.00262 0.00262 1.91576 A7 2.06779 0.00028 0.00000 -0.00064 -0.00064 2.06714 A8 2.17316 0.00010 0.00000 0.00094 0.00093 2.17409 A9 2.02650 -0.00005 0.00000 -0.00122 -0.00122 2.02528 A10 2.08352 -0.00004 0.00000 0.00028 0.00028 2.08380 A11 2.09022 -0.00005 0.00000 -0.00063 -0.00063 2.08958 A12 2.11190 -0.00001 0.00000 0.00014 0.00014 2.11204 A13 2.08106 0.00006 0.00000 0.00050 0.00050 2.08156 A14 2.12543 0.00014 0.00000 0.00094 0.00094 2.12636 A15 2.06334 -0.00010 0.00000 -0.00269 -0.00270 2.06064 A16 2.09435 -0.00004 0.00000 0.00181 0.00180 2.09615 A17 2.15120 0.00042 0.00000 0.00252 0.00251 2.15371 A18 2.04874 -0.00026 0.00000 -0.00127 -0.00128 2.04746 A19 2.08322 -0.00016 0.00000 -0.00131 -0.00132 2.08191 A20 2.15887 -0.00012 0.00000 -0.00454 -0.00457 2.15430 A21 1.98410 0.00050 0.00000 0.00972 0.00972 1.99382 A22 1.66900 -0.00026 0.00000 0.01140 0.01139 1.68040 A23 2.07255 -0.00041 0.00000 -0.00711 -0.00710 2.06546 A24 1.91482 0.00031 0.00000 0.00525 0.00526 1.92008 A25 1.44060 0.00011 0.00000 -0.01159 -0.01161 1.42899 A26 2.19003 -0.00010 0.00000 -0.00284 -0.00289 2.18713 A27 2.07074 0.00043 0.00000 0.00445 0.00443 2.07517 A28 1.56885 -0.00000 0.00000 -0.00613 -0.00617 1.56268 A29 2.01935 -0.00033 0.00000 -0.00286 -0.00290 2.01644 A30 1.65753 0.00007 0.00000 -0.00977 -0.00978 1.64774 A31 1.55666 0.00001 0.00000 0.03324 0.03324 1.58989 A32 2.16137 -0.00050 0.00000 -0.00334 -0.00334 2.15803 A33 2.08556 0.00032 0.00000 0.00337 0.00337 2.08893 A34 2.03624 0.00018 0.00000 -0.00003 -0.00003 2.03621 A35 2.12299 -0.00004 0.00000 0.00016 0.00016 2.12315 A36 2.09185 -0.00008 0.00000 -0.00092 -0.00092 2.09094 A37 2.06831 0.00011 0.00000 0.00074 0.00075 2.06906 A38 2.09414 -0.00011 0.00000 -0.00022 -0.00022 2.09392 A39 2.10580 0.00003 0.00000 -0.00030 -0.00030 2.10550 A40 2.08323 0.00008 0.00000 0.00050 0.00050 2.08373 A41 2.09521 0.00009 0.00000 0.00003 0.00003 2.09524 A42 2.09300 0.00017 0.00000 -0.00011 -0.00011 2.09288 A43 2.09496 -0.00026 0.00000 0.00008 0.00008 2.09504 A44 2.08672 -0.00007 0.00000 0.00010 0.00010 2.08683 A45 2.08700 0.00000 0.00000 -0.00045 -0.00045 2.08655 A46 2.10946 0.00006 0.00000 0.00034 0.00034 2.10980 A47 2.13101 -0.00006 0.00000 -0.00004 -0.00004 2.13097 A48 2.07133 0.00005 0.00000 0.00027 0.00027 2.07160 A49 2.08085 0.00001 0.00000 -0.00023 -0.00023 2.08062 A50 2.07931 -0.00087 0.00000 -0.00193 -0.00215 2.07716 A51 2.07948 -0.00032 0.00000 -0.00373 -0.00394 2.07554 A52 2.12428 0.00121 0.00000 0.00621 0.00600 2.13028 A53 2.12283 0.00016 0.00000 0.00088 0.00088 2.12371 A54 2.08108 -0.00014 0.00000 -0.00268 -0.00269 2.07839 A55 2.07926 -0.00002 0.00000 0.00182 0.00182 2.08108 A56 2.09552 0.00005 0.00000 -0.00013 -0.00013 2.09539 A57 2.07664 -0.00004 0.00000 -0.00015 -0.00015 2.07649 A58 2.11102 -0.00001 0.00000 0.00028 0.00028 2.11130 A59 1.70396 -0.00000 0.00000 -0.02023 -0.02023 1.68373 A60 1.82787 -0.00038 0.00000 -0.00577 -0.00577 1.82210 A61 3.19923 -0.00012 0.00000 -0.02022 -0.02022 3.17901 A62 3.03492 -0.00008 0.00000 -0.00540 -0.00540 3.02951 D1 -3.10482 -0.00019 0.00000 -0.06569 -0.06569 3.11267 D2 -1.03205 -0.00015 0.00000 -0.06531 -0.06532 -1.09737 D3 1.10561 -0.00021 0.00000 -0.06626 -0.06626 1.03935 D4 -0.03133 0.00011 0.00000 0.07127 0.07127 0.03994 D5 3.10990 0.00013 0.00000 0.06673 0.06673 -3.10656 D6 -3.13444 0.00000 0.00000 -0.00553 -0.00553 -3.13996 D7 0.01060 -0.00002 0.00000 -0.00705 -0.00705 0.00355 D8 0.00754 -0.00001 0.00000 -0.00085 -0.00084 0.00669 D9 -3.13061 -0.00003 0.00000 -0.00237 -0.00236 -3.13298 D10 3.13891 0.00001 0.00000 0.00567 0.00566 -3.13861 D11 -0.00412 -0.00001 0.00000 0.00584 0.00584 0.00172 D12 -0.00303 0.00002 0.00000 0.00137 0.00137 -0.00165 D13 3.13713 0.00001 0.00000 0.00155 0.00155 3.13868 D14 -0.00005 -0.00002 0.00000 -0.00284 -0.00284 -0.00289 D15 -3.12824 -0.00004 0.00000 -0.00737 -0.00737 -3.13562 D16 3.13816 -0.00000 0.00000 -0.00134 -0.00135 3.13682 D17 0.00997 -0.00002 0.00000 -0.00588 -0.00588 0.00409 D18 3.12314 -0.00006 0.00000 -0.00316 -0.00317 3.11997 D19 -0.01157 0.00005 0.00000 0.00577 0.00577 -0.00580 D20 -0.03209 -0.00004 0.00000 0.00142 0.00142 -0.03067 D21 3.11639 0.00006 0.00000 0.01036 0.01036 3.12675 D22 -0.46394 0.00010 0.00000 0.05331 0.05330 -0.41064 D23 3.07097 0.00027 0.00000 0.05996 0.05999 3.13095 D24 1.59958 0.00024 0.00000 0.06718 0.06717 1.66675 D25 2.67063 -0.00001 0.00000 0.04421 0.04420 2.71483 D26 -0.07764 0.00017 0.00000 0.05086 0.05088 -0.02677 D27 -1.54903 0.00013 0.00000 0.05808 0.05806 -1.49097 D28 0.01620 -0.00004 0.00000 -0.00522 -0.00522 0.01098 D29 -3.13112 -0.00000 0.00000 -0.00069 -0.00069 -3.13181 D30 -3.11879 0.00006 0.00000 0.00333 0.00333 -3.11546 D31 0.01708 0.00010 0.00000 0.00786 0.00785 0.02493 D32 -2.99805 -0.00011 0.00000 -0.01859 -0.01862 -3.01667 D33 0.23154 -0.00003 0.00000 -0.00072 -0.00072 0.23083 D34 -1.32208 -0.00003 0.00000 -0.03521 -0.03523 -1.35730 D35 -0.26833 -0.00010 0.00000 -0.02203 -0.02203 -0.29036 D36 2.96126 -0.00001 0.00000 -0.00416 -0.00413 2.95713 D37 1.40764 -0.00001 0.00000 -0.03864 -0.03864 1.36900 D38 1.34171 0.00006 0.00000 -0.03571 -0.03573 1.30599 D39 -1.71188 0.00014 0.00000 -0.01784 -0.01782 -1.72970 D40 3.01769 0.00014 0.00000 -0.05233 -0.05233 2.96536 D41 -3.00745 0.00034 0.00000 0.18144 0.18138 -2.82607 D42 -0.75840 0.00019 0.00000 0.18459 0.18464 -0.57376 D43 1.29983 -0.00020 0.00000 0.17336 0.17337 1.47319 D44 -0.02281 0.00011 0.00000 0.01254 0.01253 -0.01028 D45 3.12438 0.00010 0.00000 0.01242 0.01241 3.13679 D46 3.03308 0.00007 0.00000 -0.00454 -0.00451 3.02858 D47 -0.10292 0.00006 0.00000 -0.00465 -0.00463 -0.10754 D48 -1.65321 0.00008 0.00000 0.02750 0.02748 -1.62573 D49 1.49398 0.00006 0.00000 0.02738 0.02736 1.52134 D50 -0.09633 0.00023 0.00000 -0.38931 -0.38934 -0.48567 D51 2.09869 0.00014 0.00000 -0.39347 -0.39347 1.70522 D52 -2.16638 -0.00020 0.00000 -0.39451 -0.39448 -2.56087 D53 3.13717 -0.00001 0.00000 -0.00242 -0.00242 3.13475 D54 -0.01292 -0.00002 0.00000 -0.00401 -0.00401 -0.01693 D55 -0.00987 0.00000 0.00000 -0.00230 -0.00230 -0.01216 D56 3.12322 -0.00000 0.00000 -0.00388 -0.00388 3.11934 D57 -3.13715 0.00000 0.00000 0.00027 0.00027 -3.13687 D58 0.00291 -0.00000 0.00000 -0.00029 -0.00029 0.00262 D59 0.00965 -0.00001 0.00000 0.00017 0.00017 0.00982 D60 -3.13348 -0.00001 0.00000 -0.00039 -0.00039 -3.13387 D61 0.00334 0.00000 0.00000 0.00425 0.00426 0.00760 D62 3.13892 -0.00001 0.00000 0.00098 0.00098 3.13990 D63 -3.12986 0.00001 0.00000 0.00583 0.00583 -3.12403 D64 0.00572 -0.00000 0.00000 0.00255 0.00255 0.00827 D65 0.00394 0.00000 0.00000 -0.00406 -0.00406 -0.00012 D66 3.13974 -0.00002 0.00000 -0.00420 -0.00420 3.13554 D67 -3.13172 0.00001 0.00000 -0.00082 -0.00082 -3.13254 D68 0.00408 -0.00001 0.00000 -0.00096 -0.00096 0.00313 D69 -0.00418 -0.00001 0.00000 0.00197 0.00197 -0.00221 D70 3.13619 -0.00000 0.00000 0.00153 0.00153 3.13772 D71 -3.13998 0.00001 0.00000 0.00211 0.00211 -3.13787 D72 0.00040 0.00002 0.00000 0.00166 0.00166 0.00206 D73 3.12670 0.00095 0.00000 0.03731 0.03731 -3.11918 D74 0.00148 -0.00083 0.00000 -0.00064 -0.00063 0.00084 D75 -0.02068 0.00093 0.00000 0.03717 0.03717 0.01649 D76 3.13728 -0.00085 0.00000 -0.00077 -0.00077 3.13651 D77 -0.00284 0.00001 0.00000 -0.00006 -0.00006 -0.00290 D78 3.14029 0.00002 0.00000 0.00051 0.00051 3.14080 D79 3.13998 0.00000 0.00000 0.00040 0.00040 3.14038 D80 -0.00007 0.00000 0.00000 0.00096 0.00096 0.00090 D81 -0.00915 0.00000 0.00000 0.00174 0.00174 -0.00741 D82 3.13391 0.00002 0.00000 0.00156 0.00156 3.13547 D83 3.13816 -0.00003 0.00000 -0.00277 -0.00278 3.13538 D84 -0.00197 -0.00002 0.00000 -0.00295 -0.00295 -0.00492 Item Value Threshold Converged? Maximum Force 0.006278 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.615241 0.001800 NO RMS Displacement 0.066979 0.001200 NO Predicted change in Energy=-5.918390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.053163 -0.950552 -0.287659 2 8 0 -6.332961 0.027163 0.473825 3 6 0 -4.984213 0.117012 0.304032 4 6 0 -4.246245 -0.650678 -0.600462 5 6 0 -2.869535 -0.477029 -0.689565 6 6 0 -2.190585 0.454119 0.103148 7 6 0 -0.735535 0.647404 0.056262 8 6 0 0.154062 -0.329042 -0.382788 9 6 0 1.571997 -0.241478 -0.311359 10 6 0 2.266907 0.882180 0.217220 11 6 0 3.639134 0.919903 0.273674 12 6 0 4.390721 -0.164237 -0.205651 13 6 0 3.741254 -1.287271 -0.742625 14 6 0 2.369601 -1.317169 -0.792380 15 1 0 1.874230 -2.186661 -1.208752 16 1 0 4.327770 -2.115736 -1.112575 17 7 0 5.812013 -0.120715 -0.153343 18 8 0 6.463319 -1.082342 -0.605730 19 8 0 6.367945 0.890447 0.323363 20 1 0 4.150173 1.782394 0.677028 21 1 0 1.710920 1.737252 0.577925 22 1 0 -0.234971 -1.194424 -0.907978 23 1 0 -0.368354 1.412482 0.723594 24 6 0 -2.956733 1.220194 0.996144 25 6 0 -4.326128 1.057318 1.103108 26 1 0 -4.905284 1.650764 1.800102 27 1 0 -2.460968 1.957045 1.617887 28 1 0 -2.324957 -1.082000 -1.403437 29 1 0 -4.729140 -1.379224 -1.236246 30 1 0 -8.090187 -0.863969 0.027007 31 1 0 -6.977618 -0.748096 -1.358485 32 1 0 -6.688649 -1.958360 -0.075602 33 8 0 -0.762068 2.333034 -1.358473 34 1 0 0.164311 2.269429 -1.620779 35 1 0 -0.060235 -1.413083 1.653532 36 8 0 -0.104891 -1.957465 2.456419 37 1 0 -0.322204 -1.331529 3.159241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433344 0.000000 3 C 2.402155 1.362360 0.000000 4 C 2.840169 2.442937 1.397159 0.000000 5 C 4.229479 3.688225 2.410805 1.390476 0.000000 6 C 5.076465 4.180786 2.821056 2.437495 1.398714 7 C 6.525654 5.647144 4.288819 3.800183 2.524790 8 C 7.234599 6.553025 5.203130 4.417413 3.042722 9 C 8.654289 7.948398 6.594779 5.839774 4.463825 10 C 9.511967 8.646076 7.291897 6.740876 5.390060 11 C 10.869173 10.013977 8.660697 8.087648 6.726219 12 C 11.471159 10.746891 9.392990 8.659658 7.283085 13 C 10.809246 10.232169 8.899510 8.014088 6.660468 14 C 9.443391 8.896353 7.572158 6.652103 5.307067 15 H 9.059511 8.665453 7.391459 6.339518 5.069094 16 H 11.470126 10.989080 9.680133 8.713346 7.393613 17 N 12.892611 12.162056 10.808524 10.082129 8.705387 18 O 13.520866 12.889578 11.546086 10.718261 9.352839 19 O 13.560560 12.731101 11.378492 10.765201 9.392926 20 H 11.572137 10.631003 9.292451 8.834685 7.499925 21 H 9.207751 8.224309 6.893838 6.525229 5.243104 22 H 6.850694 6.370803 5.073867 4.059624 2.739213 23 H 7.161930 6.128461 4.812528 4.587788 3.438485 24 C 4.810512 3.618709 2.409710 2.777076 2.393696 25 C 3.660942 2.341922 1.398490 2.413666 2.773006 26 H 3.967238 2.536406 2.144027 3.390233 3.856192 27 H 5.759642 4.475003 3.388023 3.861153 3.378753 28 H 4.859853 4.562724 3.380048 2.126536 1.082668 29 H 2.546500 2.733955 2.162463 1.080828 2.137977 30 H 1.087166 2.020298 3.268967 3.900654 5.283787 31 H 1.092412 2.091404 2.736063 2.836280 4.171004 32 H 1.092481 2.090618 2.712267 2.819724 4.142091 33 O 7.176800 6.301524 5.049870 4.649367 3.575655 34 H 8.014826 7.185379 5.902974 5.387122 4.196953 35 H 7.272084 6.543173 5.329906 4.815022 3.776039 36 O 7.538058 6.830687 5.722238 5.310652 4.442090 37 H 7.571794 6.722106 5.655512 5.476954 4.693865 6 7 8 9 10 6 C 0.000000 7 C 1.468580 0.000000 8 C 2.519294 1.391975 0.000000 9 C 3.848726 2.499992 1.422430 0.000000 10 C 4.479451 3.015905 2.508222 1.422991 0.000000 11 C 5.850782 4.388537 3.759858 2.442156 1.373906 12 C 6.617500 5.196716 4.243561 2.821763 2.405077 13 C 6.239750 4.941946 3.730366 2.446497 2.793120 14 C 4.973402 3.771155 2.460239 1.422907 2.422183 15 H 5.021705 4.055005 2.663070 2.163422 3.406666 16 H 7.111335 5.885422 4.598337 3.427693 3.873372 17 N 8.027315 6.595781 5.666432 4.244678 3.702822 18 O 8.817781 7.433287 6.357978 4.971794 4.706003 19 O 8.572474 7.112654 6.371667 4.968425 4.102420 20 H 6.503758 5.054078 4.642227 3.423443 2.137406 21 H 4.134438 2.728560 2.759772 2.173821 1.081840 22 H 2.750362 2.138377 1.084462 2.128190 3.440603 23 H 2.150335 1.079582 2.128357 2.751667 2.735367 24 C 1.404029 2.478948 3.738801 4.935124 5.292201 25 C 2.433992 3.762482 4.919552 6.202859 6.654591 26 H 3.417778 4.629742 5.855052 7.070645 7.384887 27 H 2.150891 2.670384 4.008401 4.981998 5.046782 28 H 2.155809 2.765470 2.784638 4.133444 5.250690 29 H 3.405787 4.661188 5.067241 6.469482 7.494743 30 H 6.045532 7.508396 8.271743 9.688126 10.504980 31 H 5.147560 6.550765 7.210302 8.628386 9.518502 32 H 5.107307 6.499766 7.040720 8.440470 9.399808 33 O 2.776205 2.200802 2.979581 3.629382 3.709781 34 H 3.436977 2.500632 2.878329 3.162407 3.118270 35 H 3.229323 2.693122 2.316823 2.810273 3.570268 36 O 3.962795 3.597750 3.283279 3.662944 4.324699 37 H 4.002385 3.703443 3.711843 4.101374 4.501054 11 12 13 14 15 11 C 0.000000 12 C 1.403565 0.000000 13 C 2.432059 1.404049 0.000000 14 C 2.784363 2.399672 1.372880 0.000000 15 H 3.868231 3.380700 2.124136 1.083870 0.000000 16 H 3.407494 2.152864 1.080379 2.138846 2.456448 17 N 2.446759 1.422920 2.448704 3.700009 4.570356 18 O 3.571884 2.301878 2.733199 4.104693 4.758455 19 O 2.729423 2.302527 3.574674 4.701617 5.657689 20 H 1.080623 2.150897 3.406681 3.864827 4.948685 21 H 2.116279 3.378015 3.874770 3.411903 4.314623 22 H 4.568958 4.790780 3.980745 2.610025 2.350262 23 H 4.062637 5.098856 5.131017 4.152779 4.660148 24 C 6.642108 7.572717 7.360280 6.164971 6.309234 25 C 8.009509 8.898792 8.601539 7.352813 7.369704 26 H 8.710409 9.681579 9.479458 8.273666 8.351099 27 H 6.331968 7.400728 7.386823 6.313815 6.629791 28 H 6.510814 6.883118 6.105548 4.739997 4.346419 29 H 8.808737 9.257979 8.485262 7.112875 6.652609 30 H 11.866761 12.502672 11.864001 10.501617 10.127499 31 H 10.870216 11.441549 10.750079 9.381622 8.969231 32 H 10.727045 11.224447 10.472734 9.109160 8.640547 33 O 4.902185 5.840941 5.810833 4.842705 5.234513 34 H 4.181455 5.078174 5.120135 4.291064 4.790650 35 H 4.586084 4.982689 4.495411 3.449028 3.540233 36 O 5.202052 5.523841 5.047364 4.133738 4.171682 37 H 5.393296 5.907345 5.633667 4.781352 4.963359 16 17 18 19 20 16 H 0.000000 17 N 2.665185 0.000000 18 O 2.425977 1.246427 0.000000 19 O 3.906580 1.248502 2.182706 0.000000 20 H 4.292976 2.659521 3.899080 2.416436 0.000000 21 H 4.954918 4.561333 5.651234 4.740229 2.441683 22 H 4.659323 6.187758 6.706043 7.032880 5.532015 23 H 6.154139 6.427802 7.393443 6.768341 4.533883 24 C 8.284873 8.944846 9.828787 9.354731 7.136247 25 C 9.479846 10.283401 11.131506 10.723761 8.517920 26 H 10.388431 11.036962 11.937463 11.394935 9.125784 27 H 8.374362 8.711863 9.686343 8.986832 6.680038 28 H 6.738842 8.288370 8.824406 9.079589 7.379729 29 H 9.087649 10.671102 11.214135 11.433682 9.617622 30 H 12.532806 13.923222 14.568891 14.567203 12.540024 31 H 11.390466 12.861595 13.466148 13.550553 11.591999 32 H 11.066236 12.635249 13.191766 13.369724 11.490856 33 O 6.764501 7.119814 8.027305 7.466372 5.345706 34 H 6.068141 6.305766 7.207093 6.645777 4.626469 35 H 5.234469 6.278400 6.911614 6.956803 5.375144 36 O 5.693089 6.722668 7.299588 7.386349 5.937875 37 H 6.362834 7.075867 7.764047 7.598518 5.988327 21 22 23 24 25 21 H 0.000000 22 H 3.819571 0.000000 23 H 2.109520 3.078275 0.000000 24 C 4.714790 4.106586 2.609783 0.000000 25 C 6.097874 5.084523 3.991760 1.383189 0.000000 26 H 6.728696 6.102509 4.668981 2.151416 1.083236 27 H 4.305169 4.611595 2.339945 1.084111 2.133852 28 H 5.306814 2.150851 3.817722 3.384853 3.855404 29 H 7.380921 4.509929 5.536339 3.857715 3.401726 30 H 10.155371 7.917564 8.080481 5.624527 4.360904 31 H 9.242149 6.772403 7.258479 5.058256 4.043435 32 H 9.199858 6.551824 7.207456 5.017872 4.008139 33 O 3.196914 3.594960 2.310287 3.405758 4.515457 34 H 2.740348 3.558903 2.552288 4.205960 5.390067 35 H 3.770747 2.576758 2.990576 3.969384 4.960211 36 O 4.525135 3.452292 3.798505 4.512530 5.360896 37 H 4.496020 4.070464 3.669346 4.258054 5.095653 26 27 28 29 30 26 H 0.000000 27 H 2.470160 0.000000 28 H 4.938497 4.287504 0.000000 29 H 4.293166 4.941798 2.428248 0.000000 30 H 4.428471 6.494392 5.944038 3.627387 0.000000 31 H 4.475017 6.047868 4.664844 2.338572 1.780681 32 H 4.441220 6.005962 4.644670 2.349930 1.781160 33 O 5.254363 3.447658 3.755942 5.434469 8.114291 34 H 6.147030 4.180746 4.180404 6.116077 8.981655 35 H 5.734382 4.137941 3.818854 5.490960 8.211409 36 O 6.041013 4.645172 4.538020 5.945907 8.418000 37 H 5.634354 4.214831 4.989120 6.224441 8.388746 31 32 33 34 35 31 H 0.000000 32 H 1.787185 0.000000 33 O 6.937321 7.428740 0.000000 34 H 7.757668 8.199075 0.964898 0.000000 35 H 7.573945 6.871907 4.857791 4.932792 0.000000 36 O 7.953015 7.053864 5.778725 5.879001 0.971068 37 H 8.065034 7.168595 5.833715 6.004347 1.530502 36 37 36 O 0.000000 37 H 0.965908 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.984510 -0.917351 -0.694642 2 8 0 -6.301285 -0.060552 0.229249 3 6 0 -4.948846 0.062914 0.121138 4 6 0 -4.172575 -0.554908 -0.862606 5 6 0 -2.795829 -0.360554 -0.877447 6 6 0 -2.154305 0.445231 0.068893 7 6 0 -0.700885 0.653170 0.101397 8 6 0 0.214112 -0.240056 -0.448624 9 6 0 1.627805 -0.154689 -0.316368 10 6 0 2.291675 0.881271 0.398453 11 6 0 3.660769 0.919313 0.506863 12 6 0 4.440433 -0.075247 -0.103851 13 6 0 3.822247 -1.109020 -0.825316 14 6 0 2.453415 -1.140330 -0.925912 15 1 0 1.982279 -1.940568 -1.484861 16 1 0 4.430332 -1.868397 -1.295208 17 7 0 5.858629 -0.030517 0.003013 18 8 0 6.535742 -0.908692 -0.566114 19 8 0 6.386636 0.901101 0.644926 20 1 0 4.148073 1.714696 1.052433 21 1 0 1.714090 1.668548 0.864250 22 1 0 -0.147228 -1.019137 -1.110835 23 1 0 -0.364864 1.311552 0.888240 24 6 0 -2.958344 1.062998 1.040070 25 6 0 -4.328492 0.876655 1.074428 26 1 0 -4.937180 1.354523 1.832414 27 1 0 -2.491988 1.701202 1.782030 28 1 0 -2.221007 -0.847508 -1.655024 29 1 0 -4.625705 -1.182702 -1.616752 30 1 0 -8.032254 -0.886103 -0.406219 31 1 0 -6.876255 -0.555530 -1.719694 32 1 0 -6.615278 -1.943115 -0.624008 33 8 0 -0.700871 2.532310 -1.044187 34 1 0 0.234305 2.515152 -1.281211 35 1 0 -0.054090 -1.619649 1.393240 36 8 0 -0.118643 -2.278958 2.103252 37 1 0 -0.366283 -1.767410 2.884259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8982265 0.0963840 0.0939525 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.1915676908 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.07D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.87D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.020461 -0.000126 -0.000238 Ang= 2.35 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= 27180300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1975 862. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2863 626. Error on total polarization charges = 0.02485 SCF Done: E(RB3LYP) = -1012.42238763 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001312474 0.001617162 0.001048508 2 8 -0.001153493 -0.001852948 -0.001013122 3 6 -0.000530258 0.000005500 -0.000119308 4 6 0.000232767 -0.000012101 0.000081584 5 6 -0.000071847 -0.000215795 -0.000011926 6 6 0.002073369 -0.000270702 0.000179540 7 6 0.001735867 -0.003618272 -0.002675017 8 6 -0.005945778 0.004374194 0.001000032 9 6 0.001879198 0.000424003 0.000556178 10 6 0.000964194 0.000386636 0.000351718 11 6 -0.000692650 0.000172978 0.000163852 12 6 0.001213625 -0.000503854 0.000799714 13 6 0.000029998 0.000123817 0.000014650 14 6 0.000200959 -0.000263939 -0.000148481 15 1 -0.000033420 0.000018072 0.000013018 16 1 0.000034544 -0.000068273 -0.000027128 17 7 -0.000498178 0.002788118 -0.002493963 18 8 -0.000034149 0.001030600 0.001906647 19 8 -0.000301676 -0.003457559 -0.000328428 20 1 -0.000003031 -0.000065429 -0.000040956 21 1 0.000090700 -0.000133195 -0.000046112 22 1 -0.000583924 -0.000048337 0.000133763 23 1 -0.000389008 -0.000445941 0.000288111 24 6 0.000308410 0.000407295 -0.000193832 25 6 0.000210188 0.000284704 0.000036363 26 1 0.000021128 -0.000004980 0.000016374 27 1 -0.000140565 0.000018546 0.000217688 28 1 0.000099848 0.000100333 -0.000170869 29 1 0.000054002 0.000039409 0.000012056 30 1 0.000098809 0.000090872 0.000004683 31 1 0.000018496 0.000018120 0.000029190 32 1 -0.000046513 0.000070510 0.000021930 33 8 -0.000607429 -0.000943135 0.000656185 34 1 0.000519806 0.000058910 -0.000356947 35 1 0.000055882 0.000574658 -0.001301944 36 8 -0.000377041 0.000341547 0.002193271 37 1 0.000254697 -0.001041521 -0.000797023 ------------------------------------------------------------------- Cartesian Forces: Max 0.005945778 RMS 0.001148988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006299953 RMS 0.000715770 Search for a saddle point. Step number 82 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 67 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 --- -0.05951 -0.00113 0.00051 0.00302 0.00364 Eigenvalues --- 0.00441 0.00512 0.00566 0.00959 0.01079 Eigenvalues --- 0.01122 0.01401 0.01500 0.01544 0.01642 Eigenvalues --- 0.01700 0.01722 0.01750 0.01867 0.02049 Eigenvalues --- 0.02088 0.02114 0.02211 0.02328 0.02371 Eigenvalues --- 0.02492 0.02606 0.02681 0.02709 0.02725 Eigenvalues --- 0.02859 0.03707 0.04146 0.04657 0.06290 Eigenvalues --- 0.07110 0.07761 0.08411 0.08495 0.09637 Eigenvalues --- 0.10383 0.10500 0.10782 0.11118 0.11232 Eigenvalues --- 0.11497 0.11644 0.11776 0.12014 0.12608 Eigenvalues --- 0.13128 0.13976 0.14793 0.15486 0.15634 Eigenvalues --- 0.16314 0.16755 0.17086 0.17318 0.17995 Eigenvalues --- 0.18846 0.19187 0.19334 0.19837 0.21586 Eigenvalues --- 0.23112 0.23912 0.26791 0.27482 0.27894 Eigenvalues --- 0.28920 0.29610 0.29794 0.32158 0.32992 Eigenvalues --- 0.33140 0.33483 0.33745 0.33869 0.33935 Eigenvalues --- 0.34663 0.34750 0.34851 0.35072 0.35201 Eigenvalues --- 0.35737 0.35985 0.36073 0.36622 0.38061 Eigenvalues --- 0.39044 0.39655 0.40700 0.41480 0.42321 Eigenvalues --- 0.42960 0.43193 0.43524 0.43612 0.44934 Eigenvalues --- 0.45797 0.47063 0.48158 0.48756 0.54278 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 0.85003 -0.19340 -0.18759 0.13733 -0.12818 D36 R14 D27 D26 D24 1 0.12214 -0.11860 0.11610 -0.11148 0.09940 RFO step: Lambda0=5.917868907D-06 Lambda=-1.21397289D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03381809 RMS(Int)= 0.02675278 Iteration 2 RMS(Cart)= 0.02497326 RMS(Int)= 0.00265858 Iteration 3 RMS(Cart)= 0.00261954 RMS(Int)= 0.00005020 Iteration 4 RMS(Cart)= 0.00002178 RMS(Int)= 0.00004523 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70863 -0.00250 0.00000 -0.02119 -0.02119 2.68744 R2 2.05445 -0.00009 0.00000 0.00002 0.00002 2.05447 R3 2.06436 -0.00003 0.00000 0.00058 0.00058 2.06494 R4 2.06449 -0.00007 0.00000 0.00057 0.00057 2.06506 R5 2.57449 -0.00021 0.00000 -0.00171 -0.00171 2.57278 R6 2.64025 0.00020 0.00000 0.00055 0.00054 2.64079 R7 2.64276 0.00026 0.00000 0.00097 0.00097 2.64374 R8 2.62762 -0.00015 0.00000 -0.00058 -0.00058 2.62703 R9 2.04247 -0.00006 0.00000 -0.00027 -0.00027 2.04220 R10 2.64319 -0.00010 0.00000 0.00021 0.00021 2.64340 R11 2.04595 0.00011 0.00000 0.00030 0.00030 2.04625 R12 2.77521 -0.00249 0.00000 -0.01270 -0.01270 2.76252 R13 2.65323 0.00013 0.00000 0.00083 0.00083 2.65406 R14 2.63045 -0.00630 0.00000 -0.03300 -0.03300 2.59745 R15 2.04011 -0.00027 0.00000 0.00020 0.00020 2.04031 R16 4.15891 -0.00087 0.00000 -0.00190 -0.00190 4.15702 R17 2.68800 0.00291 0.00000 0.01911 0.01911 2.70711 R18 2.04934 0.00018 0.00000 0.00060 0.00060 2.04994 R19 4.37816 0.00015 0.00000 0.09210 0.09210 4.47026 R20 2.68906 0.00070 0.00000 0.00127 0.00127 2.69033 R21 2.68890 0.00033 0.00000 -0.00066 -0.00066 2.68824 R22 2.59631 -0.00029 0.00000 -0.00103 -0.00103 2.59527 R23 2.04438 -0.00017 0.00000 -0.00063 -0.00063 2.04375 R24 2.65235 0.00034 0.00000 0.00098 0.00098 2.65333 R25 2.04208 -0.00007 0.00000 -0.00009 -0.00009 2.04199 R26 2.65327 -0.00004 0.00000 -0.00055 -0.00056 2.65271 R27 2.68893 -0.00086 0.00000 -0.00248 -0.00248 2.68645 R28 2.59437 0.00003 0.00000 0.00096 0.00096 2.59532 R29 2.04162 0.00008 0.00000 0.00036 0.00036 2.04198 R30 2.04822 -0.00001 0.00000 -0.00009 -0.00009 2.04813 R31 2.35541 -0.00151 0.00000 -0.00323 -0.00323 2.35217 R32 2.35933 -0.00306 0.00000 -0.01073 -0.01073 2.34860 R33 2.61385 -0.00009 0.00000 -0.00003 -0.00003 2.61382 R34 2.04867 0.00007 0.00000 -0.00019 -0.00019 2.04848 R35 2.04702 -0.00000 0.00000 0.00004 0.00004 2.04706 R36 1.82339 0.00059 0.00000 0.00150 0.00150 1.82489 R37 1.83505 0.00155 0.00000 0.00419 0.00419 1.83924 R38 1.82530 -0.00131 0.00000 -0.00656 -0.00656 1.81874 A1 1.84543 -0.00015 0.00000 0.00078 0.00078 1.84621 A2 1.93864 -0.00001 0.00000 0.00231 0.00231 1.94095 A3 1.93744 0.00002 0.00000 0.00397 0.00397 1.94140 A4 1.91232 0.00004 0.00000 -0.00190 -0.00190 1.91042 A5 1.91299 0.00005 0.00000 -0.00302 -0.00302 1.90997 A6 1.91576 0.00005 0.00000 -0.00218 -0.00218 1.91358 A7 2.06714 -0.00030 0.00000 0.00005 0.00005 2.06719 A8 2.17409 -0.00010 0.00000 -0.00108 -0.00108 2.17301 A9 2.02528 0.00015 0.00000 0.00218 0.00218 2.02746 A10 2.08380 -0.00005 0.00000 -0.00108 -0.00109 2.08271 A11 2.08958 0.00012 0.00000 0.00101 0.00101 2.09059 A12 2.11204 -0.00003 0.00000 -0.00001 -0.00001 2.11203 A13 2.08156 -0.00009 0.00000 -0.00100 -0.00100 2.08056 A14 2.12636 -0.00020 0.00000 -0.00023 -0.00023 2.12614 A15 2.06064 0.00018 0.00000 0.00122 0.00122 2.06186 A16 2.09615 0.00001 0.00000 -0.00103 -0.00104 2.09511 A17 2.15371 0.00013 0.00000 0.00081 0.00079 2.15450 A18 2.04746 0.00029 0.00000 -0.00005 -0.00006 2.04740 A19 2.08191 -0.00042 0.00000 -0.00061 -0.00063 2.08127 A20 2.15430 0.00028 0.00000 0.00704 0.00704 2.16134 A21 1.99382 -0.00037 0.00000 -0.00855 -0.00856 1.98525 A22 1.68040 -0.00015 0.00000 0.00022 0.00025 1.68065 A23 2.06546 0.00005 0.00000 0.00141 0.00143 2.06689 A24 1.92008 -0.00016 0.00000 -0.01089 -0.01088 1.90920 A25 1.42899 0.00037 0.00000 0.01016 0.01019 1.43917 A26 2.18713 0.00022 0.00000 -0.00406 -0.00409 2.18304 A27 2.07517 -0.00052 0.00000 0.00209 0.00207 2.07724 A28 1.56268 -0.00000 0.00000 -0.01948 -0.01952 1.54316 A29 2.01644 0.00031 0.00000 0.00308 0.00306 2.01950 A30 1.64774 -0.00009 0.00000 -0.00130 -0.00137 1.64638 A31 1.58989 -0.00009 0.00000 0.01142 0.01144 1.60134 A32 2.15803 0.00082 0.00000 0.00257 0.00257 2.16060 A33 2.08893 -0.00048 0.00000 -0.00243 -0.00243 2.08650 A34 2.03621 -0.00034 0.00000 -0.00015 -0.00015 2.03605 A35 2.12315 0.00011 0.00000 -0.00002 -0.00002 2.12313 A36 2.09094 -0.00005 0.00000 0.00182 0.00182 2.09275 A37 2.06906 -0.00006 0.00000 -0.00177 -0.00177 2.06728 A38 2.09392 0.00010 0.00000 0.00038 0.00038 2.09430 A39 2.10550 -0.00002 0.00000 0.00015 0.00015 2.10565 A40 2.08373 -0.00008 0.00000 -0.00051 -0.00051 2.08322 A41 2.09524 -0.00011 0.00000 -0.00049 -0.00049 2.09475 A42 2.09288 0.00043 0.00000 0.00163 0.00163 2.09451 A43 2.09504 -0.00032 0.00000 -0.00113 -0.00113 2.09391 A44 2.08683 0.00012 0.00000 0.00032 0.00032 2.08715 A45 2.08655 -0.00005 0.00000 0.00005 0.00005 2.08660 A46 2.10980 -0.00007 0.00000 -0.00037 -0.00037 2.10943 A47 2.13097 0.00012 0.00000 -0.00006 -0.00006 2.13090 A48 2.07160 -0.00010 0.00000 -0.00046 -0.00046 2.07114 A49 2.08062 -0.00002 0.00000 0.00052 0.00052 2.08114 A50 2.07716 0.00050 0.00000 0.00221 0.00186 2.07902 A51 2.07554 0.00120 0.00000 0.00515 0.00480 2.08033 A52 2.13028 -0.00165 0.00000 -0.00642 -0.00676 2.12352 A53 2.12371 -0.00013 0.00000 -0.00014 -0.00014 2.12357 A54 2.07839 0.00029 0.00000 0.00135 0.00135 2.07974 A55 2.08108 -0.00016 0.00000 -0.00122 -0.00122 2.07986 A56 2.09539 -0.00004 0.00000 0.00043 0.00043 2.09582 A57 2.07649 0.00004 0.00000 0.00012 0.00012 2.07661 A58 2.11130 -0.00000 0.00000 -0.00055 -0.00055 2.11075 A59 1.68373 0.00037 0.00000 0.04046 0.04046 1.72419 A60 1.82210 0.00045 0.00000 0.00782 0.00782 1.82992 A61 3.17901 0.00000 0.00000 -0.00220 -0.00220 3.17681 A62 3.02951 -0.00003 0.00000 -0.03439 -0.03439 2.99513 D1 3.11267 0.00006 0.00000 0.02646 0.02646 3.13913 D2 -1.09737 0.00002 0.00000 0.02589 0.02589 -1.07148 D3 1.03935 0.00009 0.00000 0.02750 0.02750 1.06686 D4 0.03994 -0.00017 0.00000 -0.04791 -0.04791 -0.00796 D5 -3.10656 -0.00018 0.00000 -0.04552 -0.04552 3.13111 D6 -3.13996 0.00001 0.00000 0.00457 0.00457 -3.13539 D7 0.00355 0.00003 0.00000 0.00603 0.00603 0.00958 D8 0.00669 0.00002 0.00000 0.00210 0.00210 0.00879 D9 -3.13298 0.00004 0.00000 0.00356 0.00356 -3.12942 D10 -3.13861 -0.00001 0.00000 -0.00503 -0.00504 3.13954 D11 0.00172 0.00002 0.00000 -0.00416 -0.00416 -0.00244 D12 -0.00165 -0.00002 0.00000 -0.00278 -0.00278 -0.00443 D13 3.13868 0.00000 0.00000 -0.00191 -0.00191 3.13677 D14 -0.00289 0.00002 0.00000 0.00315 0.00315 0.00027 D15 -3.13562 0.00009 0.00000 0.00794 0.00794 -3.12768 D16 3.13682 -0.00001 0.00000 0.00172 0.00172 3.13853 D17 0.00409 0.00007 0.00000 0.00650 0.00650 0.01059 D18 3.11997 0.00004 0.00000 0.00339 0.00340 3.12336 D19 -0.00580 -0.00005 0.00000 -0.00744 -0.00744 -0.01324 D20 -0.03067 -0.00003 0.00000 -0.00147 -0.00147 -0.03213 D21 3.12675 -0.00012 0.00000 -0.01231 -0.01231 3.11445 D22 -0.41064 -0.00000 0.00000 0.00000 0.00000 -0.41064 D23 3.13095 0.00012 0.00000 0.00027 0.00027 3.13122 D24 1.66675 -0.00020 0.00000 -0.01046 -0.01045 1.65630 D25 2.71483 0.00010 0.00000 0.01105 0.01105 2.72588 D26 -0.02677 0.00022 0.00000 0.01131 0.01131 -0.01546 D27 -1.49097 -0.00010 0.00000 0.00059 0.00059 -1.49038 D28 0.01098 0.00005 0.00000 0.00674 0.00674 0.01772 D29 -3.13181 -0.00002 0.00000 0.00269 0.00269 -3.12912 D30 -3.11546 -0.00005 0.00000 -0.00365 -0.00364 -3.11910 D31 0.02493 -0.00011 0.00000 -0.00769 -0.00769 0.01724 D32 -3.01667 0.00024 0.00000 0.01700 0.01698 -2.99969 D33 0.23083 0.00002 0.00000 0.00365 0.00363 0.23446 D34 -1.35730 0.00013 0.00000 0.00135 0.00136 -1.35594 D35 -0.29036 0.00003 0.00000 0.01469 0.01467 -0.27569 D36 2.95713 -0.00018 0.00000 0.00133 0.00133 2.95846 D37 1.36900 -0.00008 0.00000 -0.00097 -0.00094 1.36806 D38 1.30599 0.00040 0.00000 0.02142 0.02141 1.32739 D39 -1.72970 0.00019 0.00000 0.00806 0.00806 -1.72164 D40 2.96536 0.00029 0.00000 0.00576 0.00579 2.97115 D41 -2.82607 -0.00011 0.00000 -0.12971 -0.12971 -2.95578 D42 -0.57376 0.00006 0.00000 -0.12624 -0.12621 -0.69997 D43 1.47319 0.00023 0.00000 -0.12161 -0.12164 1.35155 D44 -0.01028 -0.00001 0.00000 -0.00275 -0.00275 -0.01303 D45 3.13679 -0.00003 0.00000 -0.00060 -0.00060 3.13619 D46 3.02858 0.00015 0.00000 0.01017 0.01017 3.03874 D47 -0.10754 0.00013 0.00000 0.01232 0.01232 -0.09522 D48 -1.62573 0.00004 0.00000 0.02258 0.02258 -1.60314 D49 1.52134 0.00002 0.00000 0.02474 0.02474 1.54608 D50 -0.48567 -0.00022 0.00000 -0.40512 -0.40513 -0.89080 D51 1.70522 -0.00001 0.00000 -0.41042 -0.41041 1.29480 D52 -2.56087 0.00030 0.00000 -0.40718 -0.40718 -2.96804 D53 3.13475 -0.00000 0.00000 0.00097 0.00097 3.13572 D54 -0.01693 -0.00001 0.00000 0.00310 0.00311 -0.01383 D55 -0.01216 0.00002 0.00000 -0.00114 -0.00114 -0.01330 D56 3.11934 0.00001 0.00000 0.00100 0.00100 3.12034 D57 -3.13687 0.00001 0.00000 -0.00034 -0.00033 -3.13721 D58 0.00262 0.00001 0.00000 -0.00090 -0.00090 0.00172 D59 0.00982 -0.00002 0.00000 0.00166 0.00166 0.01148 D60 -3.13387 -0.00002 0.00000 0.00110 0.00110 -3.13278 D61 0.00760 -0.00001 0.00000 -0.00199 -0.00199 0.00561 D62 3.13990 -0.00001 0.00000 0.00066 0.00066 3.14056 D63 -3.12403 -0.00000 0.00000 -0.00412 -0.00411 -3.12814 D64 0.00827 -0.00000 0.00000 -0.00147 -0.00147 0.00681 D65 -0.00012 -0.00001 0.00000 0.00467 0.00467 0.00454 D66 3.13554 0.00003 0.00000 0.00570 0.00570 3.14124 D67 -3.13254 -0.00001 0.00000 0.00205 0.00205 -3.13049 D68 0.00313 0.00003 0.00000 0.00308 0.00308 0.00621 D69 -0.00221 0.00001 0.00000 -0.00414 -0.00414 -0.00635 D70 3.13772 0.00002 0.00000 -0.00257 -0.00256 3.13516 D71 -3.13787 -0.00003 0.00000 -0.00518 -0.00518 3.14013 D72 0.00206 -0.00002 0.00000 -0.00361 -0.00361 -0.00155 D73 -3.11918 -0.00134 0.00000 -0.03797 -0.03796 3.12605 D74 0.00084 0.00118 0.00000 0.01004 0.01004 0.01088 D75 0.01649 -0.00130 0.00000 -0.03693 -0.03693 -0.02044 D76 3.13651 0.00121 0.00000 0.01107 0.01107 -3.13560 D77 -0.00290 0.00000 0.00000 0.00095 0.00095 -0.00195 D78 3.14080 0.00000 0.00000 0.00152 0.00152 -3.14086 D79 3.14038 -0.00001 0.00000 -0.00065 -0.00065 3.13973 D80 0.00090 -0.00000 0.00000 -0.00008 -0.00008 0.00081 D81 -0.00741 -0.00001 0.00000 -0.00176 -0.00176 -0.00917 D82 3.13547 -0.00004 0.00000 -0.00265 -0.00264 3.13282 D83 3.13538 0.00005 0.00000 0.00229 0.00229 3.13767 D84 -0.00492 0.00003 0.00000 0.00140 0.00140 -0.00352 Item Value Threshold Converged? Maximum Force 0.006300 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.609462 0.001800 NO RMS Displacement 0.053580 0.001200 NO Predicted change in Energy=-7.216573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.060607 -0.921373 -0.291378 2 8 0 -6.333307 0.016753 0.491831 3 6 0 -4.987033 0.107373 0.310470 4 6 0 -4.255950 -0.668731 -0.592878 5 6 0 -2.879770 -0.499327 -0.692846 6 6 0 -2.192716 0.433795 0.090704 7 6 0 -0.744779 0.625900 0.030608 8 6 0 0.137090 -0.333606 -0.406364 9 6 0 1.564109 -0.239230 -0.323373 10 6 0 2.253382 0.883473 0.216312 11 6 0 3.624626 0.924444 0.280573 12 6 0 4.382398 -0.155857 -0.199200 13 6 0 3.739016 -1.275536 -0.749570 14 6 0 2.367267 -1.308779 -0.807801 15 1 0 1.876301 -2.176319 -1.233238 16 1 0 4.329764 -2.100118 -1.122006 17 7 0 5.801841 -0.113535 -0.133199 18 8 0 6.456799 -1.087362 -0.547937 19 8 0 6.356233 0.882076 0.362803 20 1 0 4.131227 1.785374 0.692640 21 1 0 1.694882 1.734595 0.581449 22 1 0 -0.247394 -1.202105 -0.930419 23 1 0 -0.380168 1.394356 0.695632 24 6 0 -2.951981 1.212608 0.979241 25 6 0 -4.321093 1.054284 1.096026 26 1 0 -4.893994 1.655966 1.791160 27 1 0 -2.451588 1.953267 1.592520 28 1 0 -2.341506 -1.105423 -1.410787 29 1 0 -4.744238 -1.400194 -1.220909 30 1 0 -8.098188 -0.823594 0.018177 31 1 0 -6.975988 -0.696303 -1.357316 32 1 0 -6.719803 -1.942498 -0.103412 33 8 0 -0.781930 2.291905 -1.405415 34 1 0 0.161645 2.334487 -1.606446 35 1 0 -0.093180 -1.406094 1.689495 36 8 0 -0.141946 -1.965704 2.484318 37 1 0 0.000310 -1.361890 3.220154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422133 0.000000 3 C 2.391704 1.361454 0.000000 4 C 2.832107 2.441699 1.397447 0.000000 5 C 4.221220 3.687373 2.411491 1.390167 0.000000 6 C 5.067428 4.180828 2.821889 2.437167 1.398825 7 C 6.510562 5.640517 4.282979 3.793828 2.519466 8 C 7.222571 6.541830 5.192778 4.409750 3.034959 9 C 8.651709 7.943505 6.590854 5.842106 4.466791 10 C 9.500821 8.634717 7.282500 6.740588 5.393325 11 C 10.858562 10.001448 8.650385 8.087311 6.729178 12 C 11.468953 10.739351 9.386975 8.662510 7.287026 13 C 10.815139 10.230483 8.898317 8.019492 6.664386 14 C 9.449952 8.896408 7.572434 6.657542 5.310351 15 H 9.073605 8.670819 7.396191 6.347235 5.071936 16 H 11.481286 10.990300 9.681307 8.720283 7.397573 17 N 12.888763 12.151933 10.800253 10.083587 8.708181 18 O 13.520859 12.879713 11.538004 10.721020 9.356191 19 O 13.553302 12.719665 11.369811 10.767394 9.398214 20 H 11.556467 10.614840 9.279246 8.832890 7.502900 21 H 9.191006 8.210410 6.882534 6.524372 5.248017 22 H 6.848872 6.367633 5.071362 4.057948 2.734911 23 H 7.138982 6.113852 4.798737 4.575836 3.429566 24 C 4.800954 3.619531 2.410443 2.776928 2.394120 25 C 3.651445 2.343188 1.399005 2.413591 2.773298 26 H 3.959022 2.539074 2.144583 3.390421 3.856511 27 H 5.749407 4.475416 3.388134 3.860902 3.379565 28 H 4.853542 4.562205 3.381186 2.127151 1.082829 29 H 2.541429 2.732463 2.162598 1.080687 2.136973 30 H 1.087179 2.011301 3.260585 3.893605 5.276607 31 H 1.092721 2.083466 2.717232 2.825550 4.154434 32 H 1.092783 2.083832 2.715835 2.816492 4.144397 33 O 7.140589 6.292348 5.039775 4.636205 3.563659 34 H 8.030626 7.208264 5.928195 5.437076 4.256216 35 H 7.259742 6.511381 5.304912 4.804330 3.776620 36 O 7.527482 6.799492 5.700713 5.298708 4.443007 37 H 7.898193 7.032717 5.958068 5.756338 4.934617 6 7 8 9 10 6 C 0.000000 7 C 1.461861 0.000000 8 C 2.502793 1.374514 0.000000 9 C 3.839031 2.490927 1.432543 0.000000 10 C 4.470545 3.014929 2.519464 1.423664 0.000000 11 C 5.841083 4.386720 3.770607 2.442256 1.373360 12 C 6.607863 5.191522 4.254075 2.822255 2.405320 13 C 6.230033 4.932398 3.738836 2.446588 2.793091 14 C 4.963600 3.759089 2.466943 1.422557 2.422343 15 H 5.012227 4.039777 2.665365 2.162783 3.406715 16 H 7.101699 5.874579 4.605565 3.427764 3.873535 17 N 8.016399 6.590283 5.675602 4.243859 3.702397 18 O 8.805447 7.425140 6.366076 4.970731 4.704995 19 O 8.565018 7.113393 6.383357 4.969167 4.105466 20 H 6.494717 5.055502 4.653066 3.423653 2.136965 21 H 4.128720 2.735795 2.771272 2.175268 1.081507 22 H 2.739186 2.124280 1.084782 2.139434 3.452319 23 H 2.138679 1.079687 2.113718 2.736273 2.725130 24 C 1.404468 2.473029 3.721966 4.919320 5.271261 25 C 2.434269 3.756148 4.904977 6.190596 6.635269 26 H 3.417917 4.623480 5.839461 7.054794 7.359475 27 H 2.152037 2.667334 3.990812 4.960193 5.017485 28 H 2.155413 2.761274 2.783523 4.145671 5.264612 29 H 3.405012 4.654785 5.062455 6.476778 7.499828 30 H 6.038285 7.494919 8.260757 9.685975 10.493251 31 H 5.123824 6.519396 7.185523 8.614594 9.494908 32 H 5.116538 6.505039 7.049630 8.460065 9.413096 33 O 2.771509 2.199799 2.955673 3.616816 3.718441 34 H 3.469289 2.533934 2.925666 3.199563 3.131015 35 H 3.217045 2.702866 2.365561 2.856539 3.594264 36 O 3.961394 3.619463 3.331313 3.711396 4.358813 37 H 4.222239 3.831405 3.771963 4.032669 4.375048 11 12 13 14 15 11 C 0.000000 12 C 1.404084 0.000000 13 C 2.431911 1.403755 0.000000 14 C 2.784384 2.400078 1.373386 0.000000 15 H 3.868203 3.381127 2.124865 1.083821 0.000000 16 H 3.407701 2.152787 1.080568 2.139237 2.457165 17 N 2.447218 1.421607 2.446510 3.698648 4.568920 18 O 3.571414 2.300534 2.731741 4.103757 4.757775 19 O 2.733173 2.299821 3.569663 4.699150 5.654283 20 H 1.080576 2.151010 3.406313 3.864798 4.948606 21 H 2.114422 3.377272 3.874401 3.412367 4.315235 22 H 4.580529 4.802529 3.991186 2.619708 2.356029 23 H 4.053574 5.087821 5.117090 4.137107 4.643481 24 C 6.619889 7.553445 7.345004 6.151855 6.300174 25 C 7.988508 8.882162 8.590672 7.344575 7.366815 26 H 8.682389 9.658969 9.464559 8.262580 8.346873 27 H 6.300798 7.373062 7.364383 6.294749 6.615816 28 H 6.525012 6.897862 6.118732 4.751577 4.355254 29 H 8.814549 9.267564 8.497252 7.124081 6.665888 30 H 11.855330 12.500326 11.870681 10.509205 10.143290 31 H 10.848157 11.430059 10.747846 9.379420 8.976017 32 H 10.741229 11.245449 10.499964 9.136334 8.673188 33 O 4.912254 5.840957 5.796182 4.820738 5.202005 34 H 4.188233 5.098716 5.154036 4.333128 4.840114 35 H 4.608530 5.016080 4.544426 3.507101 3.607557 36 O 5.234167 5.562958 5.098649 4.191151 4.235316 37 H 5.196549 5.687635 5.453814 4.672230 4.900545 16 17 18 19 20 16 H 0.000000 17 N 2.662943 0.000000 18 O 2.424770 1.244715 0.000000 19 O 3.899323 1.242823 2.172153 0.000000 20 H 4.292948 2.660604 3.898708 2.423921 0.000000 21 H 4.954734 4.559980 5.649319 4.743710 2.439410 22 H 4.668352 6.197886 6.716075 7.044439 5.543616 23 H 6.139920 6.417004 7.378991 6.764045 4.528310 24 C 8.271227 8.923317 9.805472 9.334458 7.112105 25 C 9.471391 10.263946 11.110905 10.703857 8.493464 26 H 10.376532 11.010685 11.909565 11.366914 9.092751 27 H 8.353761 8.681525 9.653307 8.957532 6.646159 28 H 6.751196 8.302420 8.840531 9.096506 7.394415 29 H 9.101494 10.679813 11.225595 11.442787 9.622027 30 H 12.545258 13.918976 14.568380 14.558790 12.522787 31 H 11.395003 12.849553 13.462830 13.535074 11.564224 32 H 11.097536 12.654547 13.211801 13.385750 11.501112 33 O 6.745339 7.123954 8.034545 7.487829 5.366333 34 H 6.105212 6.322585 7.242821 6.660357 4.620054 35 H 5.286647 6.304300 6.928919 6.970708 5.387468 36 O 5.746288 6.753557 7.315018 7.405201 5.961602 37 H 6.176043 6.816241 7.480650 7.321038 5.775645 21 22 23 24 25 21 H 0.000000 22 H 3.831761 0.000000 23 H 2.105857 3.066477 0.000000 24 C 4.692978 4.097857 2.593779 0.000000 25 C 6.076147 5.078660 3.975783 1.383175 0.000000 26 H 6.699468 6.096430 4.652230 2.151091 1.083258 27 H 4.273558 4.602181 2.325418 1.084011 2.133008 28 H 5.322324 2.150675 3.812183 3.384993 3.855802 29 H 7.384962 4.510569 5.525192 3.857406 3.401720 30 H 10.137348 7.916948 8.058913 5.617224 4.353691 31 H 9.211518 6.761069 7.217361 5.029520 4.016455 32 H 9.208527 6.566902 7.208608 5.032227 4.021587 33 O 3.223790 3.566434 2.319786 3.400087 4.507171 34 H 2.738169 3.623784 2.544990 4.199888 5.388619 35 H 3.780061 2.632364 2.985406 3.941421 4.927566 36 O 4.548303 3.500661 3.813941 4.501468 5.339752 37 H 4.407103 4.161027 3.756975 4.512842 5.387423 26 27 28 29 30 26 H 0.000000 27 H 2.468439 0.000000 28 H 4.938920 4.288071 0.000000 29 H 4.293611 4.941389 2.428182 0.000000 30 H 4.422504 6.486416 5.938077 3.621709 0.000000 31 H 4.447557 6.015974 4.652813 2.344095 1.779751 32 H 4.457793 6.022526 4.645365 2.333613 1.779515 33 O 5.247055 3.448196 3.738200 5.418996 8.078401 34 H 6.128916 4.148217 4.258759 6.177716 8.990980 35 H 5.695118 4.105704 3.841499 5.486604 8.198338 36 O 6.014892 4.635524 4.555215 5.935453 8.407619 37 H 5.924837 4.432974 5.195718 6.498864 8.725140 31 32 33 34 35 31 H 0.000000 32 H 1.786312 0.000000 33 O 6.877358 7.408354 0.000000 34 H 7.758451 8.240512 0.965692 0.000000 35 H 7.560417 6.885809 4.871144 4.992004 0.000000 36 O 7.941893 7.068599 5.802313 5.942908 0.973285 37 H 8.370482 7.519515 5.946260 6.081554 1.534149 36 37 36 O 0.000000 37 H 0.962436 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.986908 -0.860457 -0.705810 2 8 0 -6.294396 -0.077399 0.258404 3 6 0 -4.944373 0.052538 0.139614 4 6 0 -4.177479 -0.540956 -0.866615 5 6 0 -2.800927 -0.348294 -0.890076 6 6 0 -2.148594 0.429553 0.072278 7 6 0 -0.701788 0.637643 0.094430 8 6 0 0.203794 -0.220650 -0.482233 9 6 0 1.626479 -0.134944 -0.338004 10 6 0 2.286245 0.873923 0.419435 11 6 0 3.654359 0.910239 0.533724 12 6 0 4.438584 -0.059680 -0.111024 13 6 0 3.824973 -1.063358 -0.876949 14 6 0 2.456084 -1.093183 -0.983916 15 1 0 1.988150 -1.870983 -1.576144 16 1 0 4.436094 -1.802476 -1.374807 17 7 0 5.854805 -0.022081 0.006756 18 8 0 6.533085 -0.899813 -0.557901 19 8 0 6.382533 0.869072 0.693749 20 1 0 4.138399 1.684077 1.112104 21 1 0 1.707273 1.640652 0.915998 22 1 0 -0.154717 -0.980740 -1.168153 23 1 0 -0.366263 1.273468 0.899957 24 6 0 -2.943238 1.028261 1.063550 25 6 0 -4.313360 0.843454 1.105786 26 1 0 -4.913864 1.304482 1.880574 27 1 0 -2.470119 1.647001 1.817473 28 1 0 -2.234302 -0.809684 -1.689184 29 1 0 -4.638158 -1.147887 -1.632967 30 1 0 -8.034429 -0.826885 -0.416792 31 1 0 -6.872648 -0.443622 -1.709421 32 1 0 -6.640314 -1.896780 -0.696869 33 8 0 -0.714484 2.538090 -1.013386 34 1 0 0.234194 2.622111 -1.173104 35 1 0 -0.077532 -1.659900 1.373918 36 8 0 -0.143935 -2.355793 2.051123 37 1 0 -0.030913 -1.896052 2.889065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8962563 0.0964330 0.0940914 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.6377462502 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.08D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.90D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999900 -0.014126 -0.000352 -0.000055 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= 26982003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2002 847. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1771. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2056 1939. Error on total polarization charges = 0.02491 SCF Done: E(RB3LYP) = -1012.42229568 A.U. after 15 cycles NFock= 15 Conv=0.68D-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 -0.001963796 -0.001980282 -0.001443506 2 8 0.001513744 0.002306995 0.001825473 3 6 0.001077923 0.000228267 0.000003313 4 6 -0.000189772 -0.000021294 -0.000071713 5 6 0.000099435 0.000213947 0.000104164 6 6 -0.002473765 0.000364100 -0.000837880 7 6 -0.001624685 0.004768569 0.002759271 8 6 0.007900954 -0.004154564 -0.001097809 9 6 -0.002617918 -0.000523411 -0.000456919 10 6 -0.000671855 -0.000583204 -0.000121176 11 6 0.000725450 -0.000259162 -0.000237716 12 6 -0.001007976 0.000301387 -0.000997071 13 6 0.000082130 -0.000011597 -0.000039308 14 6 -0.000262363 0.000278843 0.000175678 15 1 0.000040563 -0.000007530 -0.000008945 16 1 -0.000016726 0.000048221 0.000038017 17 7 -0.000043731 -0.002814638 0.003033548 18 8 0.000017065 -0.000861871 -0.001994765 19 8 0.000680304 0.003390740 0.000105681 20 1 0.000015049 0.000023834 0.000018851 21 1 -0.000226197 0.000004753 0.000016208 22 1 0.000374267 -0.000156055 -0.000020694 23 1 0.000114192 0.000062580 0.000026418 24 6 -0.000129013 -0.000456578 0.000029924 25 6 -0.000153502 -0.000090550 0.000079345 26 1 -0.000037767 0.000009872 -0.000022076 27 1 0.000032662 0.000100946 0.000070786 28 1 -0.000008074 -0.000156572 0.000100460 29 1 -0.000047085 -0.000008326 -0.000025482 30 1 -0.000237595 -0.000194124 -0.000174624 31 1 -0.000024221 -0.000085182 -0.000150184 32 1 -0.000042395 -0.000132064 -0.000062936 33 8 -0.000989118 0.000902242 -0.000523209 34 1 0.000070759 -0.000531130 0.000235235 35 1 0.000025093 -0.000710963 0.001084581 36 8 -0.000323168 -0.000789258 -0.002741981 37 1 0.000321133 0.001523056 0.001321042 ------------------------------------------------------------------- Cartesian Forces: Max 0.007900954 RMS 0.001359352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007510628 RMS 0.000831286 Search for a saddle point. Step number 83 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 65 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 --- -0.05939 -0.00058 0.00059 0.00307 0.00350 Eigenvalues --- 0.00428 0.00525 0.00565 0.00937 0.01073 Eigenvalues --- 0.01129 0.01396 0.01485 0.01535 0.01642 Eigenvalues --- 0.01700 0.01722 0.01746 0.01868 0.02043 Eigenvalues --- 0.02091 0.02113 0.02211 0.02326 0.02365 Eigenvalues --- 0.02491 0.02606 0.02681 0.02709 0.02725 Eigenvalues --- 0.02858 0.03676 0.04129 0.04652 0.06303 Eigenvalues --- 0.07097 0.07752 0.08412 0.08494 0.09746 Eigenvalues --- 0.10377 0.10487 0.10778 0.11117 0.11232 Eigenvalues --- 0.11489 0.11630 0.11777 0.12013 0.12606 Eigenvalues --- 0.13126 0.13977 0.14781 0.15462 0.15634 Eigenvalues --- 0.16316 0.16755 0.17086 0.17303 0.17995 Eigenvalues --- 0.18845 0.19187 0.19340 0.19837 0.21586 Eigenvalues --- 0.23102 0.23901 0.26793 0.27493 0.27892 Eigenvalues --- 0.28950 0.29653 0.29853 0.32142 0.32994 Eigenvalues --- 0.33141 0.33483 0.33748 0.33870 0.33938 Eigenvalues --- 0.34663 0.34749 0.34850 0.35086 0.35201 Eigenvalues --- 0.35736 0.35991 0.36078 0.36622 0.38075 Eigenvalues --- 0.39045 0.39660 0.40780 0.41481 0.42317 Eigenvalues --- 0.42963 0.43198 0.43525 0.43621 0.44938 Eigenvalues --- 0.45802 0.47066 0.48161 0.48756 0.54313 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D23 1 0.84927 -0.19375 -0.18760 0.13162 -0.12589 D36 R14 D27 D26 D24 1 0.12108 -0.11900 0.11798 -0.10857 0.10066 RFO step: Lambda0=7.868844772D-07 Lambda=-7.45180342D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02878433 RMS(Int)= 0.03129566 Iteration 2 RMS(Cart)= 0.02506669 RMS(Int)= 0.00618751 Iteration 3 RMS(Cart)= 0.00584954 RMS(Int)= 0.00015483 Iteration 4 RMS(Cart)= 0.00014821 RMS(Int)= 0.00003614 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68744 0.00375 0.00000 0.02151 0.02151 2.70895 R2 2.05447 0.00016 0.00000 0.00009 0.00009 2.05456 R3 2.06494 0.00012 0.00000 -0.00042 -0.00042 2.06452 R4 2.06506 0.00010 0.00000 -0.00035 -0.00035 2.06471 R5 2.57278 0.00075 0.00000 0.00258 0.00258 2.57536 R6 2.64079 -0.00007 0.00000 -0.00048 -0.00049 2.64031 R7 2.64374 -0.00024 0.00000 -0.00074 -0.00074 2.64300 R8 2.62703 0.00016 0.00000 0.00055 0.00055 2.62758 R9 2.04220 0.00004 0.00000 0.00014 0.00014 2.04234 R10 2.64340 -0.00001 0.00000 -0.00046 -0.00046 2.64294 R11 2.04625 0.00002 0.00000 -0.00002 -0.00002 2.04623 R12 2.76252 0.00253 0.00000 0.01060 0.01060 2.77312 R13 2.65406 -0.00001 0.00000 -0.00053 -0.00053 2.65353 R14 2.59745 0.00751 0.00000 0.02885 0.02885 2.62631 R15 2.04031 0.00010 0.00000 -0.00055 -0.00055 2.03977 R16 4.15702 0.00049 0.00000 0.01570 0.01570 4.17272 R17 2.70711 -0.00337 0.00000 -0.01817 -0.01817 2.68895 R18 2.04994 0.00000 0.00000 0.00007 0.00007 2.05002 R19 4.47026 -0.00031 0.00000 -0.02449 -0.02449 4.44577 R20 2.69033 -0.00078 0.00000 -0.00095 -0.00095 2.68938 R21 2.68824 -0.00030 0.00000 0.00068 0.00068 2.68893 R22 2.59527 0.00044 0.00000 0.00095 0.00095 2.59622 R23 2.04375 0.00013 0.00000 0.00042 0.00042 2.04417 R24 2.65333 -0.00035 0.00000 -0.00086 -0.00086 2.65247 R25 2.04199 0.00003 0.00000 0.00004 0.00004 2.04204 R26 2.65271 -0.00015 0.00000 0.00032 0.00032 2.65304 R27 2.68645 0.00070 0.00000 0.00171 0.00171 2.68816 R28 2.59532 -0.00000 0.00000 -0.00088 -0.00088 2.59445 R29 2.04198 -0.00006 0.00000 -0.00029 -0.00029 2.04169 R30 2.04813 -0.00001 0.00000 0.00002 0.00002 2.04815 R31 2.35217 0.00135 0.00000 0.00273 0.00273 2.35490 R32 2.34860 0.00306 0.00000 0.00941 0.00941 2.35800 R33 2.61382 -0.00006 0.00000 -0.00019 -0.00019 2.61363 R34 2.04848 0.00012 0.00000 0.00032 0.00032 2.04881 R35 2.04706 0.00001 0.00000 -0.00004 -0.00004 2.04702 R36 1.82489 -0.00001 0.00000 0.00050 0.00050 1.82539 R37 1.83924 -0.00158 0.00000 -0.00470 -0.00470 1.83455 R38 1.81874 0.00201 0.00000 0.00738 0.00738 1.82612 A1 1.84621 0.00046 0.00000 0.00054 0.00054 1.84674 A2 1.94095 0.00006 0.00000 -0.00226 -0.00226 1.93868 A3 1.94140 0.00005 0.00000 -0.00318 -0.00319 1.93822 A4 1.91042 -0.00019 0.00000 0.00138 0.00138 1.91180 A5 1.90997 -0.00019 0.00000 0.00213 0.00213 1.91209 A6 1.91358 -0.00017 0.00000 0.00150 0.00149 1.91507 A7 2.06719 0.00069 0.00000 0.00066 0.00066 2.06785 A8 2.17301 0.00015 0.00000 0.00130 0.00130 2.17431 A9 2.02746 -0.00027 0.00000 -0.00273 -0.00273 2.02473 A10 2.08271 0.00012 0.00000 0.00143 0.00142 2.08414 A11 2.09059 -0.00011 0.00000 -0.00123 -0.00123 2.08936 A12 2.11203 0.00003 0.00000 0.00017 0.00017 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-0.00070 0.00000 -0.00191 -0.00217 2.07685 A51 2.08033 -0.00057 0.00000 -0.00187 -0.00214 2.07820 A52 2.12352 0.00134 0.00000 0.00477 0.00451 2.12803 A53 2.12357 0.00011 0.00000 -0.00010 -0.00010 2.12347 A54 2.07974 -0.00003 0.00000 0.00062 0.00062 2.08036 A55 2.07986 -0.00008 0.00000 -0.00051 -0.00051 2.07935 A56 2.09582 -0.00004 0.00000 -0.00060 -0.00060 2.09522 A57 2.07661 -0.00001 0.00000 -0.00010 -0.00010 2.07651 A58 2.11075 0.00006 0.00000 0.00070 0.00070 2.11145 A59 1.72419 -0.00103 0.00000 -0.02696 -0.02696 1.69723 A60 1.82992 -0.00062 0.00000 -0.00865 -0.00865 1.82127 A61 3.17681 -0.00001 0.00000 -0.01941 -0.01941 3.15740 A62 2.99513 0.00022 0.00000 -0.00243 -0.00243 2.99270 D1 3.13913 0.00003 0.00000 0.01142 0.01142 -3.13263 D2 -1.07148 0.00010 0.00000 0.01218 0.01218 -1.05930 D3 1.06686 -0.00004 0.00000 0.01026 0.01026 1.07712 D4 -0.00796 0.00011 0.00000 0.00621 0.00621 -0.00175 D5 3.13111 0.00013 0.00000 0.00721 0.00721 3.13832 D6 -3.13539 -0.00001 0.00000 -0.00112 -0.00112 -3.13651 D7 0.00958 -0.00002 0.00000 -0.00189 -0.00188 0.00770 D8 0.00879 -0.00003 0.00000 -0.00214 -0.00214 0.00665 D9 -3.12942 -0.00004 0.00000 -0.00291 -0.00291 -3.13233 D10 3.13954 0.00001 0.00000 0.00165 0.00165 3.14119 D11 -0.00244 -0.00001 0.00000 0.00056 0.00056 -0.00188 D12 -0.00443 0.00003 0.00000 0.00260 0.00260 -0.00183 D13 3.13677 0.00001 0.00000 0.00151 0.00151 3.13828 D14 0.00027 -0.00003 0.00000 -0.00156 -0.00155 -0.00129 D15 -3.12768 -0.00008 0.00000 -0.00314 -0.00314 -3.13082 D16 3.13853 -0.00002 0.00000 -0.00080 -0.00080 3.13773 D17 0.01059 -0.00007 0.00000 -0.00239 -0.00239 0.00820 D18 3.12336 -0.00002 0.00000 -0.00297 -0.00296 3.12040 D19 -0.01324 0.00008 0.00000 0.00463 0.00463 -0.00861 D20 -0.03213 0.00003 0.00000 -0.00136 -0.00136 -0.03349 D21 3.11445 0.00014 0.00000 0.00624 0.00624 3.12069 D22 -0.41064 -0.00005 0.00000 -0.00080 -0.00081 -0.41145 D23 3.13122 -0.00012 0.00000 -0.00590 -0.00591 3.12531 D24 1.65630 0.00025 0.00000 -0.00099 -0.00096 1.65533 D25 2.72588 -0.00016 0.00000 -0.00855 -0.00856 2.71732 D26 -0.01546 -0.00023 0.00000 -0.01364 -0.01366 -0.02911 D27 -1.49038 0.00014 0.00000 -0.00874 -0.00871 -1.49908 D28 0.01772 -0.00008 0.00000 -0.00416 -0.00416 0.01355 D29 -3.12912 -0.00004 0.00000 -0.00289 -0.00289 -3.13202 D30 -3.11910 0.00002 0.00000 0.00312 0.00313 -3.11597 D31 0.01724 0.00005 0.00000 0.00439 0.00440 0.02164 D32 -2.99969 -0.00020 0.00000 -0.01435 -0.01436 -3.01405 D33 0.23446 -0.00021 0.00000 -0.00437 -0.00438 0.23008 D34 -1.35594 -0.00020 0.00000 0.00394 0.00395 -1.35199 D35 -0.27569 -0.00007 0.00000 -0.00866 -0.00868 -0.28437 D36 2.95846 -0.00008 0.00000 0.00131 0.00130 2.95976 D37 1.36806 -0.00007 0.00000 0.00963 0.00963 1.37770 D38 1.32739 0.00047 0.00000 -0.00376 -0.00376 1.32364 D39 -1.72164 0.00046 0.00000 0.00622 0.00622 -1.71542 D40 2.97115 0.00047 0.00000 0.01453 0.01455 2.98570 D41 -2.95578 0.00022 0.00000 0.00268 0.00270 -2.95308 D42 -0.69997 0.00008 0.00000 -0.00399 -0.00401 -0.70398 D43 1.35155 -0.00001 0.00000 -0.00211 -0.00211 1.34944 D44 -0.01303 0.00009 0.00000 0.01330 0.01332 0.00029 D45 3.13619 0.00006 0.00000 0.01293 0.01294 -3.13405 D46 3.03874 0.00013 0.00000 0.00358 0.00358 3.04232 D47 -0.09522 0.00010 0.00000 0.00320 0.00320 -0.09202 D48 -1.60314 -0.00004 0.00000 -0.00625 -0.00626 -1.60941 D49 1.54608 -0.00007 0.00000 -0.00663 -0.00664 1.53943 D50 -0.89080 -0.00030 0.00000 -0.44301 -0.44308 -1.33388 D51 1.29480 0.00051 0.00000 -0.43687 -0.43678 0.85803 D52 -2.96804 -0.00020 0.00000 -0.43992 -0.43994 2.87520 D53 3.13572 0.00001 0.00000 0.00180 0.00180 3.13752 D54 -0.01383 -0.00001 0.00000 0.00217 0.00217 -0.01165 D55 -0.01330 0.00004 0.00000 0.00217 0.00217 -0.01113 D56 3.12034 0.00002 0.00000 0.00255 0.00255 3.12289 D57 -3.13721 -0.00000 0.00000 -0.00161 -0.00161 -3.13881 D58 0.00172 0.00002 0.00000 -0.00039 -0.00039 0.00133 D59 0.01148 -0.00003 0.00000 -0.00196 -0.00196 0.00952 D60 -3.13278 -0.00001 0.00000 -0.00074 -0.00074 -3.13352 D61 0.00561 -0.00003 0.00000 0.00021 0.00021 0.00582 D62 3.14056 -0.00002 0.00000 -0.00121 -0.00121 3.13935 D63 -3.12814 -0.00001 0.00000 -0.00016 -0.00016 -3.12830 D64 0.00681 -0.00000 0.00000 -0.00158 -0.00158 0.00523 D65 0.00454 0.00001 0.00000 -0.00291 -0.00291 0.00163 D66 3.14124 -0.00003 0.00000 -0.00377 -0.00377 3.13747 D67 -3.13049 0.00001 0.00000 -0.00151 -0.00151 -3.13200 D68 0.00621 -0.00004 0.00000 -0.00237 -0.00237 0.00384 D69 -0.00635 -0.00001 0.00000 0.00312 0.00312 -0.00323 D70 3.13516 -0.00001 0.00000 0.00195 0.00195 3.13710 D71 3.14013 0.00004 0.00000 0.00399 0.00399 -3.13906 D72 -0.00155 0.00004 0.00000 0.00282 0.00282 0.00127 D73 3.12605 0.00152 0.00000 0.02976 0.02976 -3.12738 D74 0.01088 -0.00139 0.00000 -0.01228 -0.01228 -0.00140 D75 -0.02044 0.00148 0.00000 0.02889 0.02889 0.00845 D76 -3.13560 -0.00144 0.00000 -0.01315 -0.01315 3.13443 D77 -0.00195 0.00002 0.00000 -0.00064 -0.00064 -0.00259 D78 -3.14086 -0.00000 0.00000 -0.00186 -0.00186 3.14046 D79 3.13973 0.00002 0.00000 0.00055 0.00055 3.14027 D80 0.00081 -0.00000 0.00000 -0.00068 -0.00068 0.00014 D81 -0.00917 0.00003 0.00000 0.00062 0.00063 -0.00854 D82 3.13282 0.00004 0.00000 0.00174 0.00174 3.13456 D83 3.13767 -0.00001 0.00000 -0.00065 -0.00065 3.13703 D84 -0.00352 0.00000 0.00000 0.00046 0.00046 -0.00306 Item Value Threshold Converged? Maximum Force 0.007511 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.636457 0.001800 NO RMS Displacement 0.055421 0.001200 NO Predicted change in Energy=-5.805954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.074582 -0.927406 -0.315481 2 8 0 -6.348219 0.028756 0.467539 3 6 0 -4.999289 0.119004 0.295711 4 6 0 -4.259579 -0.661482 -0.596373 5 6 0 -2.882799 -0.488527 -0.685439 6 6 0 -2.205631 0.452897 0.096353 7 6 0 -0.751562 0.644631 0.047452 8 6 0 0.139968 -0.333611 -0.376474 9 6 0 1.558021 -0.242938 -0.301430 10 6 0 2.251755 0.881627 0.227222 11 6 0 3.623888 0.921597 0.283322 12 6 0 4.377266 -0.162046 -0.194497 13 6 0 3.729367 -1.285829 -0.731478 14 6 0 2.357726 -1.317462 -0.781605 15 1 0 1.863647 -2.187479 -1.198318 16 1 0 4.316954 -2.113831 -1.100877 17 7 0 5.798047 -0.117332 -0.140477 18 8 0 6.450056 -1.082476 -0.583530 19 8 0 6.355269 0.893598 0.333370 20 1 0 4.133831 1.784909 0.686242 21 1 0 1.695974 1.735462 0.590831 22 1 0 -0.246931 -1.207275 -0.890144 23 1 0 -0.389775 1.422538 0.702487 24 6 0 -2.973698 1.232786 0.975890 25 6 0 -4.343145 1.071115 1.082528 26 1 0 -4.923966 1.674502 1.769528 27 1 0 -2.480734 1.978162 1.589773 28 1 0 -2.336741 -1.100153 -1.392705 29 1 0 -4.741118 -1.398825 -1.222863 30 1 0 -8.116358 -0.818848 -0.023962 31 1 0 -6.970571 -0.721061 -1.383260 32 1 0 -6.739298 -1.945181 -0.102199 33 8 0 -0.799682 2.299857 -1.413251 34 1 0 0.148002 2.326567 -1.598328 35 1 0 -0.101011 -1.399032 1.707162 36 8 0 -0.172463 -1.959620 2.496522 37 1 0 0.337108 -1.490510 3.170381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433517 0.000000 3 C 2.403200 1.362821 0.000000 4 C 2.841453 2.443512 1.397190 0.000000 5 C 4.230902 3.688641 2.410660 1.390457 0.000000 6 C 5.077552 4.180755 2.820595 2.437296 1.398583 7 C 6.525611 5.646091 4.287319 3.798240 2.522567 8 C 7.239202 6.552880 5.202755 4.417225 3.042463 9 C 8.659708 7.948193 6.594384 5.840090 4.464153 10 C 9.515655 8.645502 7.291360 6.742179 5.392024 11 C 10.873575 10.013692 8.660456 8.088823 6.727847 12 C 11.478033 10.747591 9.393566 8.660602 7.283965 13 C 10.817895 10.233451 8.900456 8.014445 6.660222 14 C 9.451870 8.897536 7.572960 6.652319 5.306551 15 H 9.069682 8.667267 7.392691 6.339157 5.067369 16 H 11.480050 10.990747 9.681343 8.713252 7.392607 17 N 12.899281 12.162352 10.808728 10.082648 8.705852 18 O 13.528183 12.889353 11.545740 10.717914 9.352290 19 O 13.568270 12.733599 11.381011 10.768366 9.396283 20 H 11.575345 10.630394 9.292020 8.836247 7.502207 21 H 9.210587 8.224176 6.893952 6.528660 5.247871 22 H 6.857506 6.371561 5.074463 4.060239 2.739763 23 H 7.158571 6.123796 4.807524 4.583182 3.434192 24 C 4.811582 3.618771 2.409601 2.777364 2.393991 25 C 3.661866 2.342017 1.398615 2.414038 2.773229 26 H 3.967661 2.536168 2.144151 3.390533 3.856413 27 H 5.759840 4.474040 3.387357 3.861508 3.379763 28 H 4.861830 4.563650 3.380275 2.126943 1.082817 29 H 2.547672 2.734633 2.162527 1.080761 2.137947 30 H 1.087228 2.021465 3.270760 3.902199 5.285527 31 H 1.092497 2.091651 2.722242 2.823511 4.153421 32 H 1.092599 2.091405 2.728886 2.835683 4.163484 33 O 7.141057 6.283433 5.031240 4.626846 3.555864 34 H 8.024946 7.193652 5.912303 5.418406 4.236021 35 H 7.276277 6.527086 5.318811 4.810815 3.780463 36 O 7.524100 6.797821 5.697587 5.287313 4.431130 37 H 8.209840 7.369337 6.271475 6.000438 5.122413 6 7 8 9 10 6 C 0.000000 7 C 1.467470 0.000000 8 C 2.518729 1.389782 0.000000 9 C 3.848051 2.498734 1.422929 0.000000 10 C 4.479869 3.018013 2.510159 1.423161 0.000000 11 C 5.851318 4.390548 3.761459 2.442515 1.373861 12 C 6.617951 5.197513 4.244672 2.822431 2.405181 13 C 6.239605 4.940864 3.730487 2.446897 2.792903 14 C 4.972847 3.768928 2.459786 1.422919 2.421767 15 H 5.020635 4.051186 2.661451 2.163112 3.406200 16 H 7.110947 5.883674 4.597951 3.427982 3.873198 17 N 8.027460 6.596460 5.667127 4.244939 3.702608 18 O 8.817059 7.432653 6.357742 4.971560 4.705395 19 O 8.575512 7.116936 6.374942 4.970741 4.104904 20 H 6.504690 5.057208 4.644182 3.423807 2.137481 21 H 4.136665 2.734155 2.763673 2.174678 1.081729 22 H 2.750609 2.136187 1.084821 2.129409 3.443175 23 H 2.145911 1.079398 2.128107 2.752375 2.737909 24 C 1.404186 2.479074 3.738636 4.934145 5.290480 25 C 2.433865 3.762012 4.919374 6.202083 6.652831 26 H 3.417774 4.629809 5.855021 7.069767 7.382299 27 H 2.152305 2.673405 4.009800 4.982116 5.045333 28 H 2.155562 2.762447 2.784673 4.134595 5.254133 29 H 3.405569 4.658966 5.067155 6.470261 7.496899 30 H 6.047190 7.509133 8.278082 9.695477 10.509637 31 H 5.125630 6.525957 7.191905 8.610217 9.498082 32 H 5.132674 6.525527 7.070834 8.472475 9.430716 33 O 2.768909 2.208108 2.982113 3.641527 3.743501 34 H 3.452849 2.519269 2.927377 3.205067 3.137876 35 H 3.233229 2.711902 2.352601 2.850155 3.595433 36 O 3.964192 3.621522 3.315965 3.710809 4.370268 37 H 4.437567 3.936587 3.735969 3.885941 4.237345 11 12 13 14 15 11 C 0.000000 12 C 1.403628 0.000000 13 C 2.431805 1.403926 0.000000 14 C 2.783994 2.399630 1.372921 0.000000 15 H 3.867823 3.380578 2.124105 1.083832 0.000000 16 H 3.407370 2.152819 1.080417 2.138857 2.456345 17 N 2.446620 1.422511 2.448286 3.699617 4.569906 18 O 3.571409 2.301086 2.732286 4.103854 4.757535 19 O 2.731983 2.303372 3.574795 4.702372 5.658071 20 H 1.080599 2.150720 3.406311 3.864431 4.948248 21 H 2.115134 3.377366 3.874453 3.412014 4.314931 22 H 4.570816 4.791620 3.980238 2.609245 2.347405 23 H 4.066465 5.102956 5.134086 4.154382 4.660814 24 C 6.641132 7.573112 7.361359 6.165763 6.310729 25 C 8.008414 8.899271 8.602979 7.354044 7.371903 26 H 8.708702 9.682108 9.481496 8.275456 8.354322 27 H 6.331631 7.402450 7.389668 6.316270 6.633224 28 H 6.513497 6.884303 6.104864 4.739060 4.343193 29 H 8.810578 9.259162 8.485479 7.113010 6.651729 30 H 11.872529 12.512038 11.876020 10.513280 10.141635 31 H 10.849810 11.423618 10.734638 9.366686 8.957008 32 H 10.759306 11.259044 10.508267 9.143931 8.675877 33 O 4.934159 5.860641 5.816721 4.842850 5.222614 34 H 4.194798 5.103979 5.160137 4.339224 4.845622 35 H 4.613839 5.020100 4.542200 3.499429 3.594906 36 O 5.254707 5.583268 5.108645 4.190506 4.224868 37 H 4.995628 5.423108 5.174343 4.441963 4.679917 16 17 18 19 20 16 H 0.000000 17 N 2.664961 0.000000 18 O 2.425173 1.246160 0.000000 19 O 3.905947 1.247800 2.180495 0.000000 20 H 4.292727 2.659248 3.898604 2.419451 0.000000 21 H 4.954641 4.560117 5.649884 4.741735 2.440225 22 H 4.657821 6.188032 6.705163 7.035602 5.534368 23 H 6.157217 6.432024 7.396771 6.775813 4.538126 24 C 8.286520 8.944977 9.828497 9.357217 7.134823 25 C 9.482006 10.283575 11.131347 10.726081 8.516200 26 H 10.391597 11.037226 11.937595 11.397083 9.123014 27 H 8.378100 8.713385 9.687608 8.990538 6.678786 28 H 6.736791 8.289077 8.823994 9.083249 7.383353 29 H 9.087067 10.671822 11.213884 11.437083 9.620060 30 H 12.546870 13.932565 14.579541 14.576973 12.543965 31 H 11.376632 12.843154 13.449290 13.532625 11.570240 32 H 11.102545 12.669946 13.226299 13.405822 11.522158 33 O 6.764479 7.140923 8.042842 7.498104 5.386333 34 H 6.111035 6.326214 7.236523 6.656953 4.625958 35 H 5.283412 6.313115 6.947227 6.987633 5.395706 36 O 5.754991 6.781945 7.356212 7.445224 5.986884 37 H 5.871231 6.532171 7.185156 7.067593 5.595929 21 22 23 24 25 21 H 0.000000 22 H 3.824639 0.000000 23 H 2.112046 3.077790 0.000000 24 C 4.712408 4.107461 2.605266 0.000000 25 C 6.095414 5.085417 3.987112 1.383074 0.000000 26 H 6.724332 6.103536 4.664863 2.151400 1.083235 27 H 4.301357 4.613770 2.338397 1.084182 2.132746 28 H 5.313936 2.152057 3.813722 3.385050 3.855754 29 H 7.385756 4.510556 5.531839 3.857935 3.402031 30 H 10.157968 7.926476 8.077847 5.626354 4.362730 31 H 9.221742 6.759209 7.228570 5.035683 4.024348 32 H 9.229368 6.581504 7.232253 5.043956 4.030282 33 O 3.250105 3.588752 2.326813 3.401908 4.504980 34 H 2.745549 3.625677 2.529866 4.191415 5.378991 35 H 3.781587 2.608460 3.008988 3.964032 4.948483 36 O 4.558108 3.470026 3.834681 4.511174 5.345963 37 H 4.348275 4.112079 3.886478 4.815970 5.729382 26 27 28 29 30 26 H 0.000000 27 H 2.468584 0.000000 28 H 4.938842 4.288582 0.000000 29 H 4.293387 4.942094 2.428802 0.000000 30 H 4.429984 6.495203 5.946138 3.628495 0.000000 31 H 4.457285 6.023568 4.649320 2.335712 1.780473 32 H 4.461042 6.032475 4.664974 2.355232 1.780742 33 O 5.246987 3.456526 3.731359 5.408458 8.074044 34 H 6.123112 4.146761 4.237763 6.158166 8.981754 35 H 5.719387 4.133073 3.833665 5.487772 8.220655 36 O 6.025956 4.653648 4.533086 5.917848 8.411876 37 H 6.297507 4.740279 5.303169 6.715458 9.061790 31 32 33 34 35 31 H 0.000000 32 H 1.786918 0.000000 33 O 6.870714 7.417428 0.000000 34 H 7.746507 8.241428 0.965956 0.000000 35 H 7.563147 6.902095 4.889467 4.986818 0.000000 36 O 7.924709 7.062356 5.815743 5.936488 0.970801 37 H 8.644644 7.809739 6.055482 6.111172 1.530140 36 37 36 O 0.000000 37 H 0.966340 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.991894 -0.874005 -0.727129 2 8 0 -6.300962 -0.073418 0.240675 3 6 0 -4.948792 0.056231 0.130638 4 6 0 -4.173391 -0.541491 -0.866169 5 6 0 -2.796860 -0.345601 -0.878817 6 6 0 -2.154877 0.440387 0.083531 7 6 0 -0.702517 0.647871 0.116212 8 6 0 0.213310 -0.229392 -0.452265 9 6 0 1.627288 -0.144315 -0.317522 10 6 0 2.290993 0.868412 0.430321 11 6 0 3.660268 0.906828 0.535693 12 6 0 4.440922 -0.065058 -0.109432 13 6 0 3.823265 -1.075166 -0.863880 14 6 0 2.454201 -1.106485 -0.961836 15 1 0 1.983560 -1.888261 -1.546657 16 1 0 4.431814 -1.816901 -1.360667 17 7 0 5.858823 -0.021261 -0.003708 18 8 0 6.535650 -0.883780 -0.596059 19 8 0 6.389124 0.888929 0.665127 20 1 0 4.147255 1.684665 1.106227 21 1 0 1.714079 1.636824 0.927163 22 1 0 -0.147303 -0.996159 -1.129661 23 1 0 -0.369968 1.294312 0.914100 24 6 0 -2.958243 1.039639 1.067014 25 6 0 -4.328104 0.851653 1.099231 26 1 0 -4.936435 1.314176 1.866958 27 1 0 -2.492964 1.662590 1.822593 28 1 0 -2.222575 -0.812729 -1.669057 29 1 0 -4.626980 -1.154146 -1.632299 30 1 0 -8.043086 -0.828180 -0.453341 31 1 0 -6.859058 -0.473827 -1.734979 32 1 0 -6.650309 -1.911314 -0.694242 33 8 0 -0.728316 2.543425 -1.016019 34 1 0 0.224000 2.610299 -1.163303 35 1 0 -0.075590 -1.661963 1.391376 36 8 0 -0.163238 -2.358816 2.061576 37 1 0 0.320334 -2.018330 2.825801 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8927468 0.0962796 0.0938775 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.1033989702 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.95D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000514 -0.000183 -0.000268 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= 26892108. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1894 1502. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 340. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2487 2360. Error on total polarization charges = 0.02490 SCF Done: E(RB3LYP) = -1012.42241676 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 0.001476022 0.001384650 0.001067239 2 8 -0.001236540 -0.001569520 -0.001485316 3 6 -0.000759459 -0.000290232 0.000077468 4 6 0.000049489 0.000151972 0.000049258 5 6 -0.000158909 -0.000125789 -0.000106399 6 6 0.001623892 -0.000378603 -0.000228741 7 6 0.001238402 -0.003069230 -0.001993426 8 6 -0.005386061 0.003648526 0.001232073 9 6 0.001923841 0.000341549 0.000311585 10 6 0.000738332 0.000298256 0.000304387 11 6 -0.000483526 0.000054789 0.000089404 12 6 0.000836976 -0.000113307 0.000629260 13 6 0.000052126 0.000000965 0.000077684 14 6 0.000123708 -0.000262225 -0.000028526 15 1 -0.000017163 0.000003074 0.000003041 16 1 0.000015310 -0.000036036 -0.000028525 17 7 0.000138372 0.001909785 -0.001925891 18 8 -0.000062194 0.000586334 0.001294219 19 8 -0.000673847 -0.002447781 -0.000154870 20 1 -0.000017717 -0.000035817 0.000015010 21 1 -0.000075688 -0.000049168 -0.000077217 22 1 -0.000330090 0.000148917 0.000143387 23 1 0.000165285 -0.000130321 0.000156066 24 6 0.000236718 0.000173123 0.000113954 25 6 0.000167254 0.000092684 -0.000064246 26 1 0.000027437 -0.000001671 0.000005807 27 1 0.000034907 0.000002399 0.000023097 28 1 0.000047017 -0.000007310 0.000041005 29 1 0.000002073 -0.000006509 0.000003517 30 1 0.000195738 0.000164331 0.000167398 31 1 0.000006751 0.000091514 0.000113569 32 1 0.000065951 0.000122043 0.000027521 33 8 0.000343529 -0.000576797 0.000510595 34 1 -0.000306188 -0.000067914 -0.000127610 35 1 -0.000148907 0.000306682 -0.001473885 36 8 0.001059038 0.000757847 0.002161897 37 1 -0.000911878 -0.001071211 -0.000923788 ------------------------------------------------------------------- Cartesian Forces: Max 0.005386061 RMS 0.000989013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005436658 RMS 0.000600351 Search for a saddle point. Step number 84 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 49 65 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 --- -0.06097 -0.00100 0.00032 0.00274 0.00307 Eigenvalues --- 0.00386 0.00520 0.00568 0.00926 0.01060 Eigenvalues --- 0.01142 0.01388 0.01480 0.01535 0.01620 Eigenvalues --- 0.01698 0.01722 0.01745 0.01864 0.02033 Eigenvalues --- 0.02081 0.02113 0.02211 0.02315 0.02365 Eigenvalues --- 0.02487 0.02603 0.02681 0.02709 0.02725 Eigenvalues --- 0.02850 0.03456 0.03785 0.04620 0.06299 Eigenvalues --- 0.07101 0.07747 0.08412 0.08495 0.09857 Eigenvalues --- 0.10333 0.10443 0.10770 0.11114 0.11230 Eigenvalues --- 0.11486 0.11623 0.11778 0.12012 0.12603 Eigenvalues --- 0.13126 0.13971 0.14778 0.15476 0.15638 Eigenvalues --- 0.16288 0.16755 0.17088 0.17286 0.17994 Eigenvalues --- 0.18843 0.19188 0.19336 0.19837 0.21584 Eigenvalues --- 0.23074 0.23879 0.26796 0.27545 0.27886 Eigenvalues --- 0.28959 0.29675 0.29884 0.32218 0.33003 Eigenvalues --- 0.33159 0.33483 0.33748 0.33872 0.33938 Eigenvalues --- 0.34663 0.34750 0.34876 0.35093 0.35204 Eigenvalues --- 0.35762 0.35992 0.36085 0.36694 0.38088 Eigenvalues --- 0.39047 0.39672 0.40851 0.41488 0.42319 Eigenvalues --- 0.42966 0.43208 0.43524 0.43636 0.44990 Eigenvalues --- 0.45832 0.47158 0.48161 0.48755 0.54348 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84141 -0.19462 -0.18035 0.16529 0.13134 D36 R14 D24 R19 D23 1 0.12614 -0.11643 0.10936 0.10768 -0.10521 RFO step: Lambda0=1.861907511D-06 Lambda=-1.02422183D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06601331 RMS(Int)= 0.02530053 Iteration 2 RMS(Cart)= 0.02556116 RMS(Int)= 0.00249611 Iteration 3 RMS(Cart)= 0.00249335 RMS(Int)= 0.00015771 Iteration 4 RMS(Cart)= 0.00001369 RMS(Int)= 0.00015751 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 -0.00280 0.00000 -0.01935 -0.01935 2.68960 R2 2.05456 -0.00013 0.00000 -0.00010 -0.00010 2.05446 R3 2.06452 -0.00010 0.00000 0.00042 0.00042 2.06494 R4 2.06471 -0.00008 0.00000 0.00027 0.00027 2.06498 R5 2.57536 -0.00053 0.00000 -0.00537 -0.00537 2.56998 R6 2.64031 0.00002 0.00000 0.00019 0.00019 2.64050 R7 2.64300 0.00020 0.00000 0.00103 0.00103 2.64403 R8 2.62758 -0.00003 0.00000 0.00017 0.00017 2.62776 R9 2.04234 0.00000 0.00000 -0.00000 -0.00000 2.04234 R10 2.64294 0.00005 0.00000 -0.00030 -0.00030 2.64264 R11 2.04623 0.00000 0.00000 0.00001 0.00001 2.04624 R12 2.77312 -0.00174 0.00000 -0.01051 -0.01051 2.76261 R13 2.65353 -0.00002 0.00000 0.00079 0.00079 2.65432 R14 2.62631 -0.00544 0.00000 -0.02995 -0.02995 2.59635 R15 2.03977 0.00006 0.00000 0.00111 0.00111 2.04088 R16 4.17272 -0.00074 0.00000 0.02211 0.02211 4.19483 R17 2.68895 0.00253 0.00000 0.01847 0.01847 2.70742 R18 2.05002 -0.00007 0.00000 -0.00009 -0.00009 2.04992 R19 4.44577 -0.00021 0.00000 0.02362 0.02362 4.46939 R20 2.68938 0.00042 0.00000 0.00008 0.00008 2.68946 R21 2.68893 0.00027 0.00000 -0.00139 -0.00139 2.68754 R22 2.59622 -0.00024 0.00000 -0.00036 -0.00035 2.59587 R23 2.04417 -0.00002 0.00000 0.00021 0.00021 2.04439 R24 2.65247 0.00026 0.00000 0.00019 0.00019 2.65266 R25 2.04204 -0.00003 0.00000 -0.00008 -0.00008 2.04196 R26 2.65304 0.00001 0.00000 -0.00095 -0.00095 2.65208 R27 2.68816 -0.00063 0.00000 -0.00041 -0.00041 2.68775 R28 2.59445 0.00004 0.00000 0.00147 0.00147 2.59591 R29 2.04169 0.00004 0.00000 0.00023 0.00023 2.04193 R30 2.04815 0.00000 0.00000 -0.00009 -0.00009 2.04806 R31 2.35490 -0.00095 0.00000 -0.00331 -0.00331 2.35159 R32 2.35800 -0.00234 0.00000 -0.00884 -0.00884 2.34916 R33 2.61363 0.00002 0.00000 -0.00012 -0.00012 2.61352 R34 2.04881 0.00003 0.00000 0.00021 0.00021 2.04902 R35 2.04702 -0.00001 0.00000 0.00006 0.00006 2.04707 R36 1.82539 -0.00028 0.00000 -0.00367 -0.00367 1.82172 R37 1.83455 0.00118 0.00000 0.00256 0.00256 1.83711 R38 1.82612 -0.00164 0.00000 -0.01057 -0.01057 1.81555 A1 1.84674 -0.00039 0.00000 -0.00073 -0.00073 1.84601 A2 1.93868 -0.00004 0.00000 0.00264 0.00264 1.94133 A3 1.93822 -0.00007 0.00000 0.00238 0.00237 1.94059 A4 1.91180 0.00017 0.00000 -0.00165 -0.00165 1.91015 A5 1.91209 0.00018 0.00000 -0.00133 -0.00133 1.91076 A6 1.91507 0.00014 0.00000 -0.00138 -0.00138 1.91369 A7 2.06785 -0.00065 0.00000 -0.00132 -0.00132 2.06653 A8 2.17431 -0.00018 0.00000 -0.00160 -0.00160 2.17271 A9 2.02473 0.00027 0.00000 0.00293 0.00293 2.02766 A10 2.08414 -0.00009 0.00000 -0.00134 -0.00134 2.08280 A11 2.08936 0.00011 0.00000 0.00132 0.00132 2.09068 A12 2.11219 -0.00005 0.00000 -0.00036 -0.00036 2.11183 A13 2.08163 -0.00006 0.00000 -0.00096 -0.00096 2.08067 A14 2.12626 -0.00010 0.00000 -0.00068 -0.00068 2.12558 A15 2.06112 0.00010 0.00000 0.00181 0.00181 2.06294 A16 2.09574 0.00000 0.00000 -0.00115 -0.00115 2.09459 A17 2.15206 0.00043 0.00000 0.00465 0.00465 2.15671 A18 2.04783 0.00012 0.00000 0.00037 0.00037 2.04820 A19 2.08322 -0.00055 0.00000 -0.00499 -0.00499 2.07823 A20 2.15775 0.00000 0.00000 0.00288 0.00284 2.16060 A21 1.98893 0.00012 0.00000 0.00390 0.00386 1.99279 A22 1.66935 0.00007 0.00000 -0.01408 -0.01406 1.65528 A23 2.06846 -0.00016 0.00000 -0.00138 -0.00141 2.06705 A24 1.91754 -0.00013 0.00000 0.00185 0.00185 1.91938 A25 1.43893 0.00017 0.00000 -0.00098 -0.00096 1.43797 A26 2.18750 0.00014 0.00000 -0.00096 -0.00183 2.18568 A27 2.07433 -0.00036 0.00000 0.00057 0.00088 2.07521 A28 1.55370 0.00003 0.00000 -0.05176 -0.05191 1.50179 A29 2.01719 0.00024 0.00000 0.00119 0.00170 2.01889 A30 1.65512 -0.00013 0.00000 -0.02821 -0.02831 1.62681 A31 1.58892 -0.00004 0.00000 0.07886 0.07886 1.66778 A32 2.16004 0.00036 0.00000 -0.00029 -0.00029 2.15975 A33 2.08768 -0.00021 0.00000 -0.00095 -0.00095 2.08673 A34 2.03544 -0.00015 0.00000 0.00124 0.00124 2.03668 A35 2.12352 0.00004 0.00000 -0.00054 -0.00054 2.12298 A36 2.09223 -0.00013 0.00000 -0.00032 -0.00032 2.09191 A37 2.06741 0.00009 0.00000 0.00087 0.00086 2.06828 A38 2.09405 0.00007 0.00000 -0.00023 -0.00023 2.09382 A39 2.10573 -0.00004 0.00000 -0.00004 -0.00005 2.10568 A40 2.08338 -0.00003 0.00000 0.00029 0.00029 2.08367 A41 2.09495 -0.00004 0.00000 0.00053 0.00053 2.09549 A42 2.09311 0.00024 0.00000 0.00145 0.00145 2.09456 A43 2.09511 -0.00020 0.00000 -0.00197 -0.00197 2.09313 A44 2.08687 0.00005 0.00000 -0.00007 -0.00007 2.08680 A45 2.08661 -0.00001 0.00000 0.00014 0.00014 2.08675 A46 2.10971 -0.00003 0.00000 -0.00007 -0.00007 2.10964 A47 2.13149 0.00003 0.00000 -0.00091 -0.00091 2.13058 A48 2.07114 -0.00003 0.00000 0.00031 0.00031 2.07145 A49 2.08056 0.00000 0.00000 0.00060 0.00060 2.08116 A50 2.07685 0.00050 0.00000 0.00151 0.00133 2.07818 A51 2.07820 0.00027 0.00000 -0.00017 -0.00035 2.07785 A52 2.12803 -0.00075 0.00000 -0.00085 -0.00103 2.12699 A53 2.12347 -0.00007 0.00000 -0.00031 -0.00031 2.12316 A54 2.08036 0.00001 0.00000 -0.00152 -0.00152 2.07883 A55 2.07935 0.00006 0.00000 0.00184 0.00183 2.08119 A56 2.09522 0.00003 0.00000 0.00065 0.00065 2.09587 A57 2.07651 0.00001 0.00000 -0.00013 -0.00013 2.07638 A58 2.11145 -0.00004 0.00000 -0.00051 -0.00051 2.11094 A59 1.69723 0.00014 0.00000 0.03940 0.03940 1.73663 A60 1.82127 0.00064 0.00000 0.01106 0.01106 1.83234 A61 3.15740 0.00012 0.00000 0.06174 0.06174 3.21913 A62 2.99270 0.00031 0.00000 -0.01818 -0.01817 2.97453 D1 -3.13263 -0.00008 0.00000 -0.03189 -0.03189 3.11867 D2 -1.05930 -0.00013 0.00000 -0.03288 -0.03289 -1.09219 D3 1.07712 -0.00002 0.00000 -0.03113 -0.03112 1.04599 D4 -0.00175 -0.00001 0.00000 0.03397 0.03397 0.03221 D5 3.13832 -0.00002 0.00000 0.02981 0.02981 -3.11506 D6 -3.13651 -0.00000 0.00000 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D25 2.71732 0.00004 0.00000 0.00187 0.00188 2.71919 D26 -0.02911 0.00016 0.00000 -0.01280 -0.01283 -0.04194 D27 -1.49908 -0.00007 0.00000 -0.00579 -0.00577 -1.50485 D28 0.01355 -0.00002 0.00000 -0.00046 -0.00046 0.01309 D29 -3.13202 -0.00000 0.00000 -0.00114 -0.00114 -3.13316 D30 -3.11597 -0.00005 0.00000 -0.00374 -0.00373 -3.11970 D31 0.02164 -0.00004 0.00000 -0.00442 -0.00441 0.01723 D32 -3.01405 0.00018 0.00000 0.00153 0.00150 -3.01255 D33 0.23008 0.00003 0.00000 -0.00837 -0.00836 0.22172 D34 -1.35199 0.00006 0.00000 -0.06989 -0.06987 -1.42186 D35 -0.28437 0.00012 0.00000 0.01797 0.01794 -0.26642 D36 2.95976 -0.00004 0.00000 0.00808 0.00808 2.96784 D37 1.37770 -0.00001 0.00000 -0.05344 -0.05343 1.32426 D38 1.32364 0.00019 0.00000 0.01730 0.01728 1.34091 D39 -1.71542 0.00004 0.00000 0.00740 0.00741 -1.70801 D40 2.98570 0.00007 0.00000 -0.05412 -0.05410 2.93160 D41 -2.95308 0.00015 0.00000 -0.14228 -0.14228 -3.09536 D42 -0.70398 0.00014 0.00000 -0.14587 -0.14586 -0.84983 D43 1.34944 0.00003 0.00000 -0.14760 -0.14762 1.20182 D44 0.00029 -0.00003 0.00000 0.00836 0.00839 0.00868 D45 -3.13405 -0.00008 0.00000 0.00802 0.00805 -3.12600 D46 3.04232 0.00009 0.00000 0.01794 0.01794 3.06026 D47 -0.09202 0.00004 0.00000 0.01760 0.01760 -0.07442 D48 -1.60941 0.00001 0.00000 0.09229 0.09226 -1.51715 D49 1.53943 -0.00004 0.00000 0.09195 0.09192 1.63135 D50 -1.33388 -0.00018 0.00000 -0.38818 -0.38936 -1.72324 D51 0.85803 -0.00006 0.00000 -0.39717 -0.39580 0.46223 D52 2.87520 0.00018 0.00000 -0.39021 -0.39042 2.48479 D53 3.13752 -0.00002 0.00000 0.00189 0.00189 3.13941 D54 -0.01165 -0.00004 0.00000 0.00314 0.00314 -0.00851 D55 -0.01113 0.00003 0.00000 0.00221 0.00222 -0.00891 D56 3.12289 0.00001 0.00000 0.00347 0.00347 3.12636 D57 -3.13881 0.00001 0.00000 -0.00269 -0.00269 -3.14150 D58 0.00133 0.00002 0.00000 -0.00111 -0.00111 0.00022 D59 0.00952 -0.00004 0.00000 -0.00300 -0.00300 0.00653 D60 -3.13352 -0.00002 0.00000 -0.00142 -0.00142 -3.13494 D61 0.00582 0.00001 0.00000 -0.00056 -0.00056 0.00526 D62 3.13935 -0.00000 0.00000 0.00124 0.00124 3.14059 D63 -3.12830 0.00003 0.00000 -0.00179 -0.00179 -3.13009 D64 0.00523 0.00002 0.00000 0.00001 0.00001 0.00523 D65 0.00163 -0.00004 0.00000 -0.00048 -0.00048 0.00115 D66 3.13747 0.00000 0.00000 0.00122 0.00122 3.13869 D67 -3.13200 -0.00003 0.00000 -0.00225 -0.00225 -3.13425 D68 0.00384 0.00001 0.00000 -0.00056 -0.00056 0.00328 D69 -0.00323 0.00003 0.00000 -0.00027 -0.00027 -0.00350 D70 3.13710 0.00002 0.00000 -0.00034 -0.00034 3.13676 D71 -3.13906 -0.00001 0.00000 -0.00198 -0.00198 -3.14104 D72 0.00127 -0.00002 0.00000 -0.00205 -0.00205 -0.00078 D73 -3.12738 -0.00097 0.00000 -0.01643 -0.01643 3.13937 D74 -0.00140 0.00090 0.00000 0.01827 0.01827 0.01686 D75 0.00845 -0.00093 0.00000 -0.01473 -0.01473 -0.00627 D76 3.13443 0.00093 0.00000 0.01997 0.01997 -3.12878 D77 -0.00259 0.00000 0.00000 0.00208 0.00208 -0.00052 D78 3.14046 -0.00001 0.00000 0.00050 0.00050 3.14095 D79 3.14027 0.00002 0.00000 0.00215 0.00215 -3.14076 D80 0.00014 0.00001 0.00000 0.00057 0.00057 0.00071 D81 -0.00854 0.00002 0.00000 0.00023 0.00023 -0.00831 D82 3.13456 0.00000 0.00000 -0.00098 -0.00098 3.13358 D83 3.13703 0.00000 0.00000 0.00091 0.00092 3.13794 D84 -0.00306 -0.00001 0.00000 -0.00029 -0.00029 -0.00335 Item Value Threshold Converged? Maximum Force 0.005437 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.680443 0.001800 NO RMS Displacement 0.072849 0.001200 NO Predicted change in Energy=-5.305069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.079653 -0.920858 -0.325194 2 8 0 -6.359755 0.040642 0.438338 3 6 0 -5.011928 0.118994 0.274755 4 6 0 -4.277535 -0.658646 -0.624340 5 6 0 -2.898820 -0.499061 -0.709789 6 6 0 -2.214108 0.428134 0.082090 7 6 0 -0.764700 0.613948 0.038836 8 6 0 0.116873 -0.349676 -0.387717 9 6 0 1.544259 -0.259404 -0.303686 10 6 0 2.234680 0.854781 0.250768 11 6 0 3.606410 0.894744 0.311900 12 6 0 4.362012 -0.178492 -0.185772 13 6 0 3.717374 -1.291637 -0.746973 14 6 0 2.345136 -1.324085 -0.801339 15 1 0 1.852768 -2.186009 -1.236368 16 1 0 4.307059 -2.111284 -1.131705 17 7 0 5.782438 -0.136504 -0.126155 18 8 0 6.434960 -1.098548 -0.570267 19 8 0 6.336172 0.851223 0.386811 20 1 0 4.114223 1.749332 0.735467 21 1 0 1.676105 1.699468 0.631401 22 1 0 -0.269265 -1.221347 -0.905227 23 1 0 -0.398931 1.392871 0.691416 24 6 0 -2.975898 1.206708 0.968892 25 6 0 -4.346920 1.057023 1.071943 26 1 0 -4.922435 1.658501 1.765103 27 1 0 -2.474901 1.940148 1.590792 28 1 0 -2.356533 -1.107536 -1.422660 29 1 0 -4.764957 -1.384196 -1.259979 30 1 0 -8.118436 -0.822991 -0.019748 31 1 0 -6.994861 -0.719803 -1.395907 32 1 0 -6.731434 -1.934672 -0.113042 33 8 0 -0.833143 2.280687 -1.425695 34 1 0 0.112167 2.432042 -1.538822 35 1 0 -0.086051 -1.264115 1.783994 36 8 0 -0.079824 -1.774688 2.611255 37 1 0 0.697183 -1.468613 3.086243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423277 0.000000 3 C 2.390966 1.359977 0.000000 4 C 2.830213 2.440067 1.397293 0.000000 5 C 4.219620 3.686129 2.411751 1.390548 0.000000 6 C 5.065489 4.178929 2.821433 2.436773 1.398424 7 C 6.508977 5.638521 4.282474 3.794642 2.520654 8 C 7.219428 6.540751 5.192602 4.411607 3.036519 9 C 8.649268 7.944436 6.592524 5.844271 4.468032 10 C 9.499548 8.634947 7.283906 6.742790 5.395218 11 C 10.857911 10.003495 8.653260 8.089880 6.730866 12 C 11.466571 10.742152 9.389960 8.663987 7.286772 13 C 10.811622 10.233693 8.901378 8.020866 6.663602 14 C 9.445420 8.898000 7.574090 6.658372 5.309249 15 H 9.067469 8.672263 7.397336 6.347286 5.069583 16 H 11.477142 10.994396 9.684823 8.721401 7.396078 17 N 12.887522 12.156599 10.804830 10.085826 8.708405 18 O 13.518003 12.884866 11.542431 10.721660 9.354053 19 O 13.551073 12.721881 11.372250 10.768143 9.397386 20 H 11.556720 10.616597 9.282073 8.835668 7.505119 21 H 9.189368 8.207560 6.881489 6.525597 5.249977 22 H 6.841645 6.363321 5.067714 4.057309 2.733945 23 H 7.142751 6.117516 4.803760 4.580776 3.433981 24 C 4.800209 3.618244 2.410470 2.777083 2.394484 25 C 3.651279 2.342220 1.399158 2.413651 2.773618 26 H 3.959296 2.538437 2.144581 3.390354 3.856835 27 H 5.749792 4.475307 3.388962 3.861351 3.379662 28 H 4.852540 4.561515 3.381821 2.128161 1.082822 29 H 2.538961 2.730902 2.162402 1.080759 2.137438 30 H 1.087173 2.012128 3.259518 3.891665 5.274985 31 H 1.092720 2.084728 2.725200 2.825405 4.158970 32 H 1.092741 2.084233 2.706406 2.812701 4.135942 33 O 7.104920 6.247869 5.002668 4.598444 3.536459 34 H 8.027273 7.177308 5.907250 5.445927 4.283072 35 H 7.312795 6.547713 5.334328 4.871879 3.836135 36 O 7.638676 6.888724 5.776756 5.416217 4.539085 37 H 8.509825 7.686978 6.558880 6.258777 5.318000 6 7 8 9 10 6 C 0.000000 7 C 1.461910 0.000000 8 C 2.501835 1.373932 0.000000 9 C 3.840164 2.492259 1.432705 0.000000 10 C 4.472381 3.016487 2.518628 1.423203 0.000000 11 C 5.843712 4.388623 3.770267 2.442021 1.373673 12 C 6.609471 5.192455 4.253386 2.821380 2.404946 13 C 6.231167 4.933330 3.738980 2.446311 2.793023 14 C 4.963610 3.759381 2.466924 1.422185 2.422104 15 H 5.011143 4.039436 2.665645 2.162610 3.406440 16 H 7.102645 5.875355 4.605914 3.427556 3.873439 17 N 8.019161 6.592073 5.675605 4.243676 3.702878 18 O 8.806970 7.425548 6.364933 4.969325 4.704461 19 O 8.566163 7.113351 6.381358 4.967162 4.103749 20 H 6.497711 5.057498 4.652546 3.423386 2.137250 21 H 4.129382 2.736242 2.769259 2.174615 1.081843 22 H 2.734593 2.122503 1.084772 2.139172 3.452010 23 H 2.144031 1.079986 2.113540 2.737924 2.723898 24 C 1.404607 2.470984 3.718595 4.919427 5.271591 25 C 2.433967 3.754453 4.902535 6.191229 6.635712 26 H 3.417802 4.621455 5.836268 7.055238 7.359584 27 H 2.151833 2.663111 3.984354 4.957895 5.015360 28 H 2.154724 2.762863 2.786251 4.145794 5.265955 29 H 3.404778 4.656345 5.065899 6.479649 7.502685 30 H 6.036287 7.493040 8.257102 9.683280 10.491668 31 H 5.133987 6.530871 7.192370 8.620990 9.506591 32 H 5.101682 6.490027 7.034697 8.445707 9.397053 33 O 2.759064 2.219810 2.983075 3.655545 3.775616 34 H 3.471968 2.561908 3.010485 3.289427 3.193031 35 H 3.207618 2.652030 2.365102 2.832978 3.496612 36 O 3.975459 3.576587 3.326136 3.664780 4.224089 37 H 4.593278 3.969994 3.695562 3.697478 3.975170 11 12 13 14 15 11 C 0.000000 12 C 1.403727 0.000000 13 C 2.431828 1.403423 0.000000 14 C 2.784478 2.399812 1.373698 0.000000 15 H 3.868260 3.380856 2.125127 1.083784 0.000000 16 H 3.407508 2.152555 1.080541 2.139618 2.457658 17 N 2.447543 1.422296 2.446270 3.698820 4.568955 18 O 3.571013 2.300316 2.730161 4.102551 4.756338 19 O 2.731136 2.299015 3.568671 4.698088 5.653352 20 H 1.080557 2.150950 3.406260 3.864885 4.948658 21 H 2.115593 3.377662 3.874713 3.412070 4.314708 22 H 4.580404 4.801447 3.990399 2.618481 2.354411 23 H 4.054000 5.089717 5.120500 4.140057 4.647030 24 C 6.622366 7.556253 7.347504 6.152401 6.299977 25 C 7.991210 8.885597 8.594038 7.345915 7.367610 26 H 8.685408 9.663406 9.468904 8.264383 8.348201 27 H 6.301648 7.374835 7.365721 6.293668 6.614130 28 H 6.524914 6.894336 6.114147 4.747486 4.349255 29 H 8.817264 9.268722 8.498334 7.125123 6.666164 30 H 11.854645 12.498181 11.867387 10.504680 10.137203 31 H 10.858651 11.433985 10.747097 9.378390 8.969712 32 H 10.726471 11.231831 10.487753 9.123086 8.661037 33 O 4.964847 5.880018 5.824893 4.846201 5.215490 34 H 4.242427 5.167864 5.243122 4.431537 4.944448 35 H 4.523495 4.984358 4.568654 3.549397 3.705603 36 O 5.099139 5.486448 5.092126 4.210615 4.325310 37 H 4.663265 5.079515 4.883280 4.224918 4.531556 16 17 18 19 20 16 H 0.000000 17 N 2.662261 0.000000 18 O 2.422563 1.244408 0.000000 19 O 3.898671 1.243124 2.174250 0.000000 20 H 4.292770 2.661148 3.898870 2.421821 0.000000 21 H 4.955027 4.561431 5.649743 4.742949 2.440847 22 H 4.667550 6.197334 6.713711 7.042493 5.543625 23 H 6.144039 6.420026 7.382485 6.763710 4.527423 24 C 8.274239 8.928146 9.810579 9.337014 7.114685 25 C 9.475525 10.269559 11.117206 10.707016 8.496084 26 H 10.382020 11.017859 11.918293 11.371350 9.095581 27 H 8.355900 8.685852 9.658648 8.959371 6.647145 28 H 6.745044 8.298595 8.832724 9.092526 7.395261 29 H 9.102009 10.681284 11.224769 11.443079 9.625000 30 H 12.541494 13.918221 14.566411 14.556921 12.522984 31 H 11.390321 12.853477 13.460506 13.541146 11.578045 32 H 11.086803 12.642412 13.200837 13.370617 11.485649 33 O 6.767386 7.162230 8.060789 7.531774 5.424886 34 H 6.197150 6.383183 7.306222 6.704124 4.653486 35 H 5.340263 6.273702 6.934951 6.904471 5.274711 36 O 5.776486 6.674067 7.281598 7.280697 5.790278 37 H 5.588857 6.160668 6.813891 6.668341 5.249522 21 22 23 24 25 21 H 0.000000 22 H 3.831038 0.000000 23 H 2.098423 3.065978 0.000000 24 C 4.690186 4.090677 2.598540 0.000000 25 C 6.073190 5.072222 3.980478 1.383013 0.000000 26 H 6.695349 6.089021 4.656764 2.151064 1.083265 27 H 4.267225 4.592384 2.327668 1.084294 2.133909 28 H 5.325468 2.153457 3.814913 3.385094 3.856164 29 H 7.387394 4.512606 5.530120 3.857639 3.401789 30 H 10.135079 7.908997 8.062664 5.616296 4.353226 31 H 9.227595 6.762096 7.233713 5.045372 4.032243 32 H 9.189553 6.549505 7.198631 5.014269 4.005039 33 O 3.296330 3.585121 2.336433 3.388050 4.481314 34 H 2.773524 3.727491 2.512979 4.162478 5.346983 35 H 3.635449 2.695795 2.889844 3.888518 4.904050 36 O 4.367249 3.564789 3.717666 4.469152 5.347539 37 H 4.125685 4.114243 3.889055 5.013186 5.989926 26 27 28 29 30 26 H 0.000000 27 H 2.469845 0.000000 28 H 4.939296 4.287573 0.000000 29 H 4.293475 4.941914 2.429714 0.000000 30 H 4.422433 6.486776 5.937057 3.619246 0.000000 31 H 4.465788 6.035375 4.654582 2.330744 1.779573 32 H 4.439684 6.002946 4.641015 2.342119 1.779975 33 O 5.224042 3.451163 3.714941 5.377545 8.042698 34 H 6.071368 4.090155 4.317012 6.199014 8.980292 35 H 5.650898 4.001404 3.932205 5.583220 8.244227 36 O 5.996135 4.536270 4.679847 6.090107 8.511591 37 H 6.565391 4.890618 5.457633 6.980812 9.369052 31 32 33 34 35 31 H 0.000000 32 H 1.786349 0.000000 33 O 6.853509 7.367642 0.000000 34 H 7.775886 8.242325 0.964012 0.000000 35 H 7.624939 6.943307 4.840029 4.974131 0.000000 36 O 8.061505 7.189667 5.771527 5.912409 0.972154 37 H 8.934087 8.101666 6.062733 6.078535 1.533338 36 37 36 O 0.000000 37 H 0.960747 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990144 -0.896384 -0.700592 2 8 0 -6.304228 -0.077142 0.239663 3 6 0 -4.954207 0.043886 0.128609 4 6 0 -4.186020 -0.554262 -0.873656 5 6 0 -2.808302 -0.366763 -0.892666 6 6 0 -2.157711 0.413311 0.068482 7 6 0 -0.710769 0.619947 0.097512 8 6 0 0.195932 -0.243182 -0.468695 9 6 0 1.619256 -0.153333 -0.331881 10 6 0 2.278411 0.852828 0.428818 11 6 0 3.647449 0.896596 0.532731 12 6 0 4.431684 -0.063232 -0.126172 13 6 0 3.818441 -1.066668 -0.892100 14 6 0 2.448612 -1.104242 -0.988044 15 1 0 1.980563 -1.881055 -1.581407 16 1 0 4.430101 -1.798740 -1.399555 17 7 0 5.849402 -0.016663 -0.022088 18 8 0 6.527552 -0.877678 -0.611423 19 8 0 6.374920 0.870860 0.671808 20 1 0 4.131332 1.668388 1.113935 21 1 0 1.697556 1.610615 0.937492 22 1 0 -0.163768 -1.013819 -1.142092 23 1 0 -0.373267 1.275189 0.886891 24 6 0 -2.952998 1.014249 1.058084 25 6 0 -4.323610 0.833466 1.096366 26 1 0 -4.925206 1.296429 1.869161 27 1 0 -2.478864 1.631657 1.812866 28 1 0 -2.239331 -0.833497 -1.686980 29 1 0 -4.646373 -1.161325 -1.640201 30 1 0 -8.037469 -0.865636 -0.410577 31 1 0 -6.882439 -0.508196 -1.716342 32 1 0 -6.631355 -1.927802 -0.661488 33 8 0 -0.769604 2.518570 -1.051107 34 1 0 0.175695 2.698047 -1.110402 35 1 0 -0.045512 -1.529505 1.501275 36 8 0 -0.051451 -2.178240 2.225285 37 1 0 0.708855 -1.952382 2.767463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8988607 0.0961543 0.0943006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.7912991704 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.07D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.79D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999945 0.010303 -0.001352 -0.001341 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= 26874147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1899 1501. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2322 1877. Error on total polarization charges = 0.02507 SCF Done: E(RB3LYP) = -1012.42224628 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001811946 -0.001466152 -0.001239863 2 8 0.000082654 0.001510634 0.001808850 3 6 0.002004754 0.000404171 -0.000308259 4 6 0.000086881 -0.000188399 0.000015734 5 6 0.000164539 0.000145877 0.000117834 6 6 -0.001842871 0.000600170 0.000617890 7 6 -0.001191926 0.003027489 0.001932368 8 6 0.006292741 -0.003244504 -0.001075020 9 6 -0.001743805 -0.000233112 -0.000342931 10 6 -0.000756312 -0.000552219 -0.000324241 11 6 0.000592673 -0.000154554 -0.000123011 12 6 -0.001393943 -0.000107568 -0.000820193 13 6 0.000140124 0.000165024 -0.000053172 14 6 -0.000512130 0.000359192 0.000297447 15 1 0.000028214 -0.000008193 0.000009803 16 1 -0.000031300 0.000034858 0.000038405 17 7 0.000027054 -0.001863258 0.002272073 18 8 0.000173541 -0.000261473 -0.001229193 19 8 0.000855873 0.002113778 -0.000069215 20 1 0.000018469 0.000013445 -0.000007768 21 1 0.000100588 -0.000049873 -0.000060546 22 1 0.000438676 -0.000118352 -0.000072604 23 1 -0.000560863 0.000105155 -0.000073687 24 6 -0.000333385 -0.000274649 -0.000173460 25 6 -0.000054691 0.000038331 0.000137532 26 1 -0.000044185 0.000015296 -0.000010963 27 1 -0.000193596 0.000006863 -0.000044308 28 1 -0.000100548 -0.000102535 -0.000039076 29 1 0.000025049 0.000023822 -0.000003887 30 1 -0.000214553 -0.000182067 -0.000171588 31 1 -0.000016973 -0.000063626 -0.000107722 32 1 -0.000028575 -0.000095690 -0.000030681 33 8 -0.002148039 0.001026164 -0.000428280 34 1 0.001923683 -0.000304490 -0.000168819 35 1 0.000727257 -0.000651471 0.000219247 36 8 -0.003759706 -0.001079076 -0.001868542 37 1 0.003056577 0.001410994 0.001379848 ------------------------------------------------------------------- Cartesian Forces: Max 0.006292741 RMS 0.001176161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006234208 RMS 0.000740818 Search for a saddle point. Step number 85 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06097 -0.00097 0.00104 0.00277 0.00316 Eigenvalues --- 0.00389 0.00520 0.00568 0.00930 0.01061 Eigenvalues --- 0.01142 0.01388 0.01479 0.01535 0.01620 Eigenvalues --- 0.01699 0.01722 0.01745 0.01865 0.02034 Eigenvalues --- 0.02082 0.02113 0.02211 0.02315 0.02365 Eigenvalues --- 0.02487 0.02603 0.02681 0.02709 0.02725 Eigenvalues --- 0.02850 0.03456 0.03783 0.04620 0.06307 Eigenvalues --- 0.07084 0.07745 0.08412 0.08494 0.09891 Eigenvalues --- 0.10318 0.10441 0.10771 0.11113 0.11231 Eigenvalues --- 0.11503 0.11645 0.11779 0.12022 0.12602 Eigenvalues --- 0.13146 0.13979 0.14761 0.15381 0.15635 Eigenvalues --- 0.16288 0.16755 0.17087 0.17237 0.17996 Eigenvalues --- 0.18842 0.19187 0.19336 0.19837 0.21583 Eigenvalues --- 0.23045 0.23846 0.26802 0.27543 0.27881 Eigenvalues --- 0.28974 0.29703 0.29920 0.32204 0.33007 Eigenvalues --- 0.33162 0.33483 0.33748 0.33873 0.33936 Eigenvalues --- 0.34663 0.34750 0.34875 0.35101 0.35205 Eigenvalues --- 0.35758 0.35992 0.36085 0.36695 0.38094 Eigenvalues --- 0.39048 0.39681 0.40919 0.41490 0.42309 Eigenvalues --- 0.42968 0.43210 0.43524 0.43643 0.44991 Eigenvalues --- 0.45845 0.47179 0.48161 0.48756 0.54366 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84150 0.19460 0.18028 -0.16494 -0.13121 D36 R14 D24 R19 D23 1 -0.12616 0.11629 -0.10922 -0.10787 0.10538 RFO step: Lambda0=2.344387055D-07 Lambda=-1.33967623D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10512812 RMS(Int)= 0.02463009 Iteration 2 RMS(Cart)= 0.02392288 RMS(Int)= 0.00231577 Iteration 3 RMS(Cart)= 0.00232895 RMS(Int)= 0.00027221 Iteration 4 RMS(Cart)= 0.00001199 RMS(Int)= 0.00027213 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68960 0.00311 0.00000 0.01657 0.01657 2.70618 R2 2.05446 0.00014 0.00000 0.00007 0.00007 2.05453 R3 2.06494 0.00009 0.00000 -0.00036 -0.00036 2.06458 R4 2.06498 0.00008 0.00000 -0.00040 -0.00040 2.06458 R5 2.56998 0.00202 0.00000 0.01236 0.01236 2.58235 R6 2.64050 0.00003 0.00000 -0.00073 -0.00073 2.63978 R7 2.64403 -0.00013 0.00000 -0.00108 -0.00108 2.64294 R8 2.62776 0.00004 0.00000 -0.00014 -0.00013 2.62762 R9 2.04234 -0.00002 0.00000 0.00001 0.00001 2.04235 R10 2.64264 0.00004 0.00000 0.00077 0.00077 2.64341 R11 2.04624 0.00003 0.00000 -0.00009 -0.00009 2.04615 R12 2.76261 0.00223 0.00000 0.01132 0.01132 2.77393 R13 2.65432 0.00013 0.00000 -0.00042 -0.00042 2.65390 R14 2.59635 0.00623 0.00000 0.02671 0.02671 2.62307 R15 2.04088 -0.00016 0.00000 -0.00107 -0.00107 2.03981 R16 4.19483 0.00094 0.00000 -0.00829 -0.00829 4.18655 R17 2.70742 -0.00255 0.00000 -0.01549 -0.01549 2.69193 R18 2.04992 -0.00003 0.00000 -0.00034 -0.00034 2.04958 R19 4.46939 -0.00013 0.00000 -0.04029 -0.04029 4.42911 R20 2.68946 -0.00073 0.00000 -0.00167 -0.00167 2.68780 R21 2.68754 -0.00054 0.00000 0.00021 0.00021 2.68775 R22 2.59587 0.00031 0.00000 0.00061 0.00061 2.59647 R23 2.04439 -0.00011 0.00000 -0.00049 -0.00049 2.04390 R24 2.65266 -0.00036 0.00000 -0.00079 -0.00079 2.65187 R25 2.04196 0.00002 0.00000 -0.00000 -0.00000 2.04196 R26 2.65208 -0.00025 0.00000 -0.00041 -0.00041 2.65167 R27 2.68775 0.00110 0.00000 0.00387 0.00387 2.69162 R28 2.59591 0.00007 0.00000 -0.00061 -0.00061 2.59530 R29 2.04193 -0.00006 0.00000 -0.00024 -0.00024 2.04168 R30 2.04806 -0.00001 0.00000 0.00003 0.00003 2.04809 R31 2.35159 0.00073 0.00000 0.00199 0.00199 2.35357 R32 2.34916 0.00204 0.00000 0.00586 0.00586 2.35502 R33 2.61352 -0.00005 0.00000 -0.00017 -0.00017 2.61334 R34 2.04902 -0.00011 0.00000 -0.00053 -0.00053 2.04849 R35 2.04707 0.00002 0.00000 -0.00006 -0.00006 2.04702 R36 1.82172 0.00186 0.00000 0.00963 0.00963 1.83135 R37 1.83711 -0.00060 0.00000 0.00126 0.00126 1.83836 R38 1.81555 0.00361 0.00000 0.01758 0.01758 1.83313 A1 1.84601 0.00044 0.00000 0.00015 0.00015 1.84616 A2 1.94133 0.00003 0.00000 -0.00342 -0.00343 1.93790 A3 1.94059 0.00001 0.00000 -0.00174 -0.00174 1.93885 A4 1.91015 -0.00018 0.00000 0.00263 0.00263 1.91278 A5 1.91076 -0.00017 0.00000 0.00088 0.00088 1.91164 A6 1.91369 -0.00013 0.00000 0.00158 0.00158 1.91527 A7 2.06653 0.00103 0.00000 0.00119 0.00119 2.06772 A8 2.17271 0.00036 0.00000 0.00191 0.00190 2.17461 A9 2.02766 -0.00033 0.00000 -0.00291 -0.00292 2.02475 A10 2.08280 -0.00003 0.00000 0.00103 0.00102 2.08382 A11 2.09068 -0.00002 0.00000 -0.00080 -0.00080 2.08988 A12 2.11183 0.00003 0.00000 0.00044 0.00044 2.11227 A13 2.08067 -0.00001 0.00000 0.00037 0.00037 2.08104 A14 2.12558 0.00016 0.00000 0.00103 0.00103 2.12661 A15 2.06294 -0.00022 0.00000 -0.00363 -0.00364 2.05930 A16 2.09459 0.00007 0.00000 0.00268 0.00267 2.09726 A17 2.15671 -0.00055 0.00000 -0.00293 -0.00294 2.15377 A18 2.04820 -0.00030 0.00000 -0.00183 -0.00183 2.04638 A19 2.07823 0.00086 0.00000 0.00471 0.00471 2.08294 A20 2.16060 0.00020 0.00000 0.00477 0.00478 2.16538 A21 1.99279 -0.00045 0.00000 -0.01042 -0.01046 1.98233 A22 1.65528 0.00001 0.00000 0.01734 0.01739 1.67268 A23 2.06705 0.00026 0.00000 0.00211 0.00210 2.06915 A24 1.91938 -0.00009 0.00000 -0.01435 -0.01440 1.90498 A25 1.43797 -0.00005 0.00000 0.00477 0.00486 1.44282 A26 2.18568 0.00060 0.00000 0.00773 0.00621 2.19188 A27 2.07521 0.00004 0.00000 -0.00190 -0.00120 2.07401 A28 1.50179 0.00016 0.00000 0.08523 0.08471 1.58650 A29 2.01889 -0.00064 0.00000 -0.00685 -0.00611 2.01278 A30 1.62681 0.00007 0.00000 0.03167 0.03111 1.65792 A31 1.66778 -0.00019 0.00000 -0.11468 -0.11465 1.55313 A32 2.15975 0.00019 0.00000 0.00289 0.00288 2.16263 A33 2.08673 -0.00029 0.00000 -0.00198 -0.00199 2.08474 A34 2.03668 0.00010 0.00000 -0.00087 -0.00087 2.03581 A35 2.12298 -0.00001 0.00000 0.00050 0.00050 2.12348 A36 2.09191 0.00005 0.00000 -0.00029 -0.00029 2.09163 A37 2.06828 -0.00004 0.00000 -0.00022 -0.00022 2.06806 A38 2.09382 -0.00005 0.00000 -0.00008 -0.00008 2.09374 A39 2.10568 0.00003 0.00000 0.00023 0.00023 2.10591 A40 2.08367 0.00001 0.00000 -0.00015 -0.00015 2.08352 A41 2.09549 -0.00003 0.00000 -0.00000 -0.00000 2.09548 A42 2.09456 -0.00028 0.00000 -0.00218 -0.00218 2.09239 A43 2.09313 0.00031 0.00000 0.00218 0.00218 2.09531 A44 2.08680 -0.00007 0.00000 -0.00047 -0.00047 2.08632 A45 2.08675 0.00003 0.00000 0.00048 0.00048 2.08723 A46 2.10964 0.00004 0.00000 -0.00001 -0.00001 2.10963 A47 2.13058 0.00005 0.00000 0.00092 0.00092 2.13150 A48 2.07145 0.00000 0.00000 0.00009 0.00009 2.07154 A49 2.08116 -0.00005 0.00000 -0.00101 -0.00102 2.08014 A50 2.07818 -0.00035 0.00000 -0.00093 -0.00107 2.07711 A51 2.07785 0.00009 0.00000 0.00216 0.00202 2.07987 A52 2.12699 0.00029 0.00000 -0.00071 -0.00085 2.12615 A53 2.12316 0.00020 0.00000 0.00159 0.00159 2.12475 A54 2.07883 0.00006 0.00000 0.00245 0.00244 2.08128 A55 2.08119 -0.00026 0.00000 -0.00402 -0.00402 2.07716 A56 2.09587 -0.00000 0.00000 -0.00099 -0.00099 2.09488 A57 2.07638 -0.00003 0.00000 0.00048 0.00048 2.07686 A58 2.11094 0.00004 0.00000 0.00051 0.00051 2.11144 A59 1.73663 -0.00089 0.00000 -0.07047 -0.07047 1.66617 A60 1.83234 -0.00092 0.00000 -0.01515 -0.01515 1.81719 A61 3.21913 -0.00044 0.00000 -0.07837 -0.07835 3.14079 A62 2.97453 0.00059 0.00000 0.07066 0.07073 3.04526 D1 3.11867 0.00004 0.00000 0.00412 0.00412 3.12279 D2 -1.09219 0.00011 0.00000 0.00553 0.00553 -1.08666 D3 1.04599 -0.00003 0.00000 0.00391 0.00392 1.04991 D4 0.03221 -0.00016 0.00000 -0.03713 -0.03713 -0.00492 D5 -3.11506 -0.00014 0.00000 -0.03250 -0.03250 3.13563 D6 -3.13957 0.00000 0.00000 0.00285 0.00286 -3.13672 D7 0.00487 0.00001 0.00000 0.00173 0.00174 0.00661 D8 0.00787 -0.00002 0.00000 -0.00191 -0.00191 0.00595 D9 -3.13087 -0.00001 0.00000 -0.00303 -0.00303 -3.13390 D10 -3.13865 -0.00000 0.00000 -0.00331 -0.00331 3.14123 D11 0.00265 -0.00003 0.00000 -0.00430 -0.00429 -0.00165 D12 -0.00243 0.00002 0.00000 0.00107 0.00107 -0.00135 D13 3.13887 -0.00000 0.00000 0.00009 0.00009 3.13896 D14 -0.00280 0.00001 0.00000 0.00095 0.00095 -0.00184 D15 -3.13045 -0.00003 0.00000 -0.00604 -0.00603 -3.13648 D16 3.13599 0.00001 0.00000 0.00205 0.00205 3.13804 D17 0.00834 -0.00003 0.00000 -0.00495 -0.00493 0.00340 D18 3.12486 -0.00007 0.00000 -0.00482 -0.00481 3.12005 D19 -0.00750 -0.00001 0.00000 0.00085 0.00084 -0.00666 D20 -0.03092 -0.00003 0.00000 0.00225 0.00227 -0.02864 D21 3.11991 0.00003 0.00000 0.00792 0.00793 3.12783 D22 -0.41302 0.00010 0.00000 0.03770 0.03768 -0.37533 D23 3.10904 0.00003 0.00000 0.04785 0.04779 -3.12636 D24 1.64612 0.00009 0.00000 0.03532 0.03541 1.68153 D25 2.71919 0.00004 0.00000 0.03190 0.03189 2.75108 D26 -0.04194 -0.00004 0.00000 0.04205 0.04199 0.00005 D27 -1.50485 0.00003 0.00000 0.02953 0.02961 -1.47525 D28 0.01309 0.00001 0.00000 -0.00170 -0.00170 0.01139 D29 -3.13316 0.00001 0.00000 0.00051 0.00052 -3.13264 D30 -3.11970 0.00007 0.00000 0.00374 0.00376 -3.11595 D31 0.01723 0.00008 0.00000 0.00596 0.00597 0.02321 D32 -3.01255 0.00007 0.00000 0.00979 0.00970 -3.00284 D33 0.22172 0.00010 0.00000 0.02403 0.02403 0.24575 D34 -1.42186 0.00022 0.00000 0.10826 0.10834 -1.31352 D35 -0.26642 0.00000 0.00000 -0.00323 -0.00333 -0.26976 D36 2.96784 0.00003 0.00000 0.01101 0.01100 2.97884 D37 1.32426 0.00016 0.00000 0.09524 0.09530 1.41957 D38 1.34091 -0.00001 0.00000 -0.00466 -0.00473 1.33618 D39 -1.70801 0.00003 0.00000 0.00958 0.00960 -1.69841 D40 2.93160 0.00015 0.00000 0.09380 0.09390 3.02550 D41 -3.09536 -0.00000 0.00000 0.18343 0.18351 -2.91185 D42 -0.84983 0.00020 0.00000 0.19236 0.19234 -0.65750 D43 1.20182 0.00045 0.00000 0.19568 0.19563 1.39746 D44 0.00868 -0.00000 0.00000 0.00808 0.00813 0.01681 D45 -3.12600 -0.00004 0.00000 0.00225 0.00230 -3.12371 D46 3.06026 -0.00000 0.00000 -0.00554 -0.00555 3.05471 D47 -0.07442 -0.00004 0.00000 -0.01137 -0.01139 -0.08581 D48 -1.51715 -0.00026 0.00000 -0.11877 -0.11881 -1.63596 D49 1.63135 -0.00030 0.00000 -0.12461 -0.12464 1.50671 D50 -1.72324 -0.00023 0.00000 -0.38493 -0.38710 -2.11033 D51 0.46223 0.00037 0.00000 -0.37548 -0.37328 0.08895 D52 2.48479 -0.00026 0.00000 -0.38495 -0.38498 2.09981 D53 3.13941 -0.00005 0.00000 -0.00541 -0.00541 3.13400 D54 -0.00851 -0.00006 0.00000 -0.00559 -0.00560 -0.01410 D55 -0.00891 -0.00001 0.00000 0.00027 0.00027 -0.00865 D56 3.12636 -0.00002 0.00000 0.00008 0.00008 3.12644 D57 -3.14150 0.00006 0.00000 0.00644 0.00643 -3.13506 D58 0.00022 0.00003 0.00000 0.00485 0.00484 0.00506 D59 0.00653 0.00002 0.00000 0.00100 0.00100 0.00753 D60 -3.13494 -0.00001 0.00000 -0.00059 -0.00059 -3.13553 D61 0.00526 -0.00002 0.00000 -0.00123 -0.00123 0.00403 D62 3.14059 -0.00001 0.00000 -0.00049 -0.00049 3.14010 D63 -3.13009 -0.00001 0.00000 -0.00105 -0.00105 -3.13114 D64 0.00523 0.00000 0.00000 -0.00031 -0.00031 0.00492 D65 0.00115 0.00005 0.00000 0.00098 0.00098 0.00213 D66 3.13869 0.00001 0.00000 0.00108 0.00108 3.13977 D67 -3.13425 0.00003 0.00000 0.00025 0.00025 -3.13400 D68 0.00328 -0.00000 0.00000 0.00035 0.00035 0.00363 D69 -0.00350 -0.00004 0.00000 0.00025 0.00025 -0.00325 D70 3.13676 -0.00001 0.00000 0.00073 0.00073 3.13749 D71 -3.14104 -0.00000 0.00000 0.00016 0.00016 -3.14088 D72 -0.00078 0.00003 0.00000 0.00064 0.00064 -0.00014 D73 3.13937 0.00105 0.00000 0.00628 0.00628 -3.13753 D74 0.01686 -0.00104 0.00000 -0.02389 -0.02389 -0.00702 D75 -0.00627 0.00101 0.00000 0.00638 0.00638 0.00010 D76 -3.12878 -0.00108 0.00000 -0.02379 -0.02379 3.13061 D77 -0.00052 0.00001 0.00000 -0.00126 -0.00126 -0.00178 D78 3.14095 0.00004 0.00000 0.00034 0.00034 3.14129 D79 -3.14076 -0.00002 0.00000 -0.00174 -0.00174 3.14068 D80 0.00071 0.00000 0.00000 -0.00014 -0.00014 0.00056 D81 -0.00831 -0.00002 0.00000 0.00075 0.00075 -0.00756 D82 3.13358 0.00001 0.00000 0.00176 0.00176 3.13534 D83 3.13794 -0.00002 0.00000 -0.00149 -0.00148 3.13647 D84 -0.00335 0.00000 0.00000 -0.00048 -0.00047 -0.00382 Item Value Threshold Converged? Maximum Force 0.006234 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 1.024979 0.001800 NO RMS Displacement 0.119439 0.001200 NO Predicted change in Energy=-1.037195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.087223 -0.927896 -0.271758 2 8 0 -6.365285 0.067546 0.462175 3 6 0 -5.012177 0.150296 0.290048 4 6 0 -4.268024 -0.676866 -0.554579 5 6 0 -2.891134 -0.507207 -0.648463 6 6 0 -2.217324 0.477468 0.081694 7 6 0 -0.763005 0.669535 0.028741 8 6 0 0.136309 -0.308367 -0.373346 9 6 0 1.555182 -0.215541 -0.287296 10 6 0 2.245881 0.905632 0.250198 11 6 0 3.617656 0.942668 0.318899 12 6 0 4.372566 -0.142172 -0.152814 13 6 0 3.727881 -1.263495 -0.696874 14 6 0 2.356243 -1.291564 -0.759944 15 1 0 1.864270 -2.160385 -1.181534 16 1 0 4.316709 -2.092824 -1.061272 17 7 0 5.794595 -0.101082 -0.082835 18 8 0 6.448630 -1.071009 -0.510204 19 8 0 6.350401 0.907902 0.392669 20 1 0 4.125773 1.803513 0.729222 21 1 0 1.687972 1.758835 0.611593 22 1 0 -0.240958 -1.187901 -0.883671 23 1 0 -0.409036 1.465114 0.666631 24 6 0 -2.990519 1.302025 0.915102 25 6 0 -4.360019 1.144944 1.025852 26 1 0 -4.943698 1.784320 1.676940 27 1 0 -2.502571 2.081334 1.489273 28 1 0 -2.342917 -1.160738 -1.315367 29 1 0 -4.745856 -1.449141 -1.140514 30 1 0 -8.125917 -0.823881 0.032093 31 1 0 -7.001791 -0.760464 -1.347994 32 1 0 -6.733383 -1.931728 -0.025307 33 8 0 -0.804193 2.285851 -1.485833 34 1 0 0.145332 2.256941 -1.677493 35 1 0 -0.118546 -1.433781 1.666704 36 8 0 -0.217581 -1.979793 2.465728 37 1 0 0.675486 -2.011009 2.843157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432047 0.000000 3 C 2.404983 1.366519 0.000000 4 C 2.844449 2.446720 1.396909 0.000000 5 C 4.233917 3.692368 2.410796 1.390477 0.000000 6 C 5.080935 4.185496 2.821641 2.437766 1.398833 7 C 6.529764 5.651176 4.288747 3.799765 2.524333 8 C 7.250763 6.565830 5.211274 4.423437 3.046414 9 C 8.671728 7.960882 6.602831 5.847563 4.470485 10 C 9.525813 8.654450 7.297365 6.751513 5.403020 11 C 10.883122 10.022249 8.666182 8.097519 6.738121 12 C 11.487310 10.757492 9.399738 8.666436 7.289736 13 C 10.828658 10.246319 8.908504 8.018659 6.662257 14 C 9.463067 8.910994 7.581231 6.655896 5.306846 15 H 9.081628 8.682801 7.402049 6.340264 5.062710 16 H 11.490434 11.004230 9.689467 8.715465 7.391724 17 N 12.909708 12.173255 10.816125 10.090113 8.713596 18 O 13.538710 12.901095 11.553445 10.723992 9.357787 19 O 13.578710 12.743614 11.388269 10.777742 9.407043 20 H 11.584207 10.637067 9.296673 8.846257 7.514947 21 H 9.219701 8.230293 6.898028 6.539609 5.262214 22 H 6.878473 6.394906 5.092437 4.072680 2.746288 23 H 7.155785 6.121429 4.802028 4.579435 3.432249 24 C 4.812917 3.621895 2.409206 2.776326 2.393309 25 C 3.663073 2.345125 1.398586 2.413548 2.773185 26 H 3.968405 2.538479 2.144340 3.390229 3.856374 27 H 5.759838 4.475581 3.386026 3.860288 3.379562 28 H 4.863309 4.565936 3.379514 2.125786 1.082776 29 H 2.551163 2.737061 2.162322 1.080765 2.137604 30 H 1.087212 2.019763 3.272757 3.905014 5.288327 31 H 1.092528 2.089845 2.733355 2.847802 4.177438 32 H 1.092528 2.090510 2.719710 2.816523 4.144932 33 O 7.160909 6.296137 5.041971 4.652209 3.585761 34 H 8.026776 7.194425 5.908389 5.417183 4.233147 35 H 7.250932 6.536560 5.324670 4.767095 3.729046 36 O 7.469424 6.782336 5.679702 5.217850 4.360571 37 H 8.434185 7.717637 6.598418 6.145148 5.212831 6 7 8 9 10 6 C 0.000000 7 C 1.467902 0.000000 8 C 2.522735 1.388068 0.000000 9 C 3.853339 2.501446 1.424507 0.000000 10 C 4.486861 3.026249 2.512548 1.422320 0.000000 11 C 5.858299 4.398749 3.763518 2.441868 1.373994 12 C 6.623111 5.202492 4.245247 2.821546 2.404808 13 C 6.243604 4.942791 3.730459 2.446749 2.792559 14 C 4.975475 3.767976 2.458504 1.422294 2.420794 15 H 5.021297 4.046701 2.658757 2.162779 3.405282 16 H 7.113815 5.884067 4.597093 3.427719 3.872857 17 N 8.034465 6.603667 5.669529 4.245883 3.703749 18 O 8.823089 7.438255 6.359697 4.972660 4.706211 19 O 8.584165 7.126697 6.378168 4.971780 4.106992 20 H 6.512493 5.067222 4.646667 3.423131 2.137673 21 H 4.144156 2.744737 2.766060 2.173429 1.081583 22 H 2.758878 2.134267 1.084593 2.127738 3.442806 23 H 2.141845 1.079419 2.127014 2.755491 2.744999 24 C 1.404383 2.479414 3.745733 4.940867 5.293308 25 C 2.434768 3.762812 4.928167 6.210063 6.655586 26 H 3.418448 4.630065 5.864256 7.077649 7.382258 27 H 2.152912 2.674402 4.017924 4.989709 5.046324 28 H 2.156681 2.766341 2.785768 4.140713 5.270479 29 H 3.405744 4.660370 5.072027 6.477101 7.507559 30 H 6.050409 7.512841 8.288216 9.705451 10.517271 31 H 5.144668 6.546964 7.218504 8.639665 9.531502 32 H 5.119616 6.512672 7.067468 8.468427 9.420918 33 O 2.779268 2.215425 2.975255 3.641443 3.771175 34 H 3.441425 2.501233 2.877792 3.167569 3.155049 35 H 3.251154 2.742661 2.343782 2.846681 3.615226 36 O 3.964936 3.640787 3.313494 3.719465 4.393506 37 H 4.710259 4.144334 3.679075 3.714473 4.206706 11 12 13 14 15 11 C 0.000000 12 C 1.403310 0.000000 13 C 2.431275 1.403205 0.000000 14 C 2.783318 2.399014 1.373374 0.000000 15 H 3.867118 3.379792 2.124230 1.083801 0.000000 16 H 3.407016 2.152546 1.080412 2.139215 2.456315 17 N 2.447420 1.424343 2.449399 3.701079 4.571140 18 O 3.571655 2.302284 2.733930 4.105928 4.759599 19 O 2.733961 2.304786 3.574868 4.703133 5.658433 20 H 1.080556 2.150485 3.405673 3.863723 4.947511 21 H 2.115533 3.377157 3.873989 3.410665 4.313545 22 H 4.568852 4.786680 3.973952 2.602213 2.338041 23 H 4.075306 5.110633 5.139896 4.157061 4.661317 24 C 6.644740 7.578995 7.370024 6.174168 6.320850 25 C 8.011491 8.905277 8.612926 7.364361 7.385088 26 H 8.709159 9.687732 9.493180 8.287860 8.371381 27 H 6.334313 7.409990 7.401734 6.327994 6.647910 28 H 6.528674 6.891061 6.103088 4.733680 4.326388 29 H 8.820373 9.264413 8.487374 7.114034 6.648408 30 H 11.879161 12.518426 11.884325 10.522440 10.151994 31 H 10.883559 11.453678 10.761174 9.391521 8.977446 32 H 10.748239 11.249928 10.504075 9.141707 8.678064 33 O 4.961245 5.871207 5.810337 4.828372 5.194450 34 H 4.215440 5.094104 5.117591 4.280411 4.765868 35 H 4.628531 5.014877 4.517798 3.468923 3.545698 36 O 5.278134 5.594914 5.107036 4.183682 4.203480 37 H 4.873649 5.112416 4.733679 4.040406 4.199245 16 17 18 19 20 16 H 0.000000 17 N 2.666181 0.000000 18 O 2.427523 1.245458 0.000000 19 O 3.905663 1.246223 2.177365 0.000000 20 H 4.292291 2.659301 3.898041 2.421643 0.000000 21 H 4.954191 4.561345 5.650691 4.744498 2.441046 22 H 4.650028 6.184692 6.701025 7.033310 5.533383 23 H 6.162567 6.442026 7.405703 6.787895 4.547848 24 C 8.296181 8.952251 9.836682 9.363816 7.136361 25 C 9.493410 10.290673 11.139875 10.731738 8.516476 26 H 10.406017 11.043663 11.946617 11.400620 9.118873 27 H 8.392345 8.722238 9.698412 8.997478 6.677560 28 H 6.729337 8.298259 8.828797 9.097826 7.403451 29 H 9.085742 10.678814 11.218592 11.446975 9.632315 30 H 12.554864 13.939738 14.586727 14.583994 12.549626 31 H 11.400256 12.875671 13.480065 13.568138 11.606528 32 H 11.099717 12.661153 13.218980 13.394910 11.508371 33 O 6.751051 7.156106 8.051324 7.524343 5.426204 34 H 6.058100 6.325929 7.222838 6.678949 4.673520 35 H 5.248588 6.308899 6.928083 6.996708 5.419704 36 O 5.745632 6.794924 7.356659 7.468249 6.016110 37 H 5.339453 6.197946 6.742242 6.835905 5.560915 21 22 23 24 25 21 H 0.000000 22 H 3.826205 0.000000 23 H 2.118193 3.077365 0.000000 24 C 4.710528 4.122547 2.598536 0.000000 25 C 6.093165 5.104420 3.980178 1.382921 0.000000 26 H 6.716745 6.124263 4.656800 2.151260 1.083236 27 H 4.293598 4.629650 2.332244 1.084015 2.131126 28 H 5.337148 2.146004 3.816190 3.385199 3.855667 29 H 7.399672 4.519770 5.528713 3.856900 3.401660 30 H 10.164579 7.946302 8.074181 5.627744 4.364152 31 H 9.257366 6.790225 7.244055 5.046361 4.030469 32 H 9.216568 6.591028 7.212120 5.034934 4.025383 33 O 3.299671 3.570265 2.337276 3.392996 4.500458 34 H 2.804953 3.556165 2.535592 4.179350 5.370548 35 H 3.817010 2.565123 3.080280 4.037050 5.005058 36 O 4.587623 3.441818 3.891116 4.567707 5.384887 37 H 4.496302 3.925127 4.242273 5.304072 6.214414 26 27 28 29 30 26 H 0.000000 27 H 2.466280 0.000000 28 H 4.938758 4.289817 0.000000 29 H 4.293305 4.940887 2.426493 0.000000 30 H 4.431112 6.495050 5.947454 3.631910 0.000000 31 H 4.456669 6.030661 4.676151 2.367818 1.781102 32 H 4.462021 6.024815 4.640568 2.329558 1.780385 33 O 5.233562 3.431847 3.778321 5.441151 8.098282 34 H 6.113413 4.131662 4.242999 6.160122 8.990423 35 H 5.799860 4.251012 3.730299 5.412274 8.195238 36 O 6.093186 4.761029 4.414134 5.813076 8.354668 37 H 6.880393 5.355401 5.208362 6.751021 9.315366 31 32 33 34 35 31 H 0.000000 32 H 1.787010 0.000000 33 O 6.907188 7.421348 0.000000 34 H 7.764963 8.221398 0.969106 0.000000 35 H 7.544589 6.845942 4.923847 4.987455 0.000000 36 O 7.877610 6.975904 5.844199 5.936994 0.972819 37 H 8.835733 7.945169 6.276353 6.239610 1.532227 36 37 36 O 0.000000 37 H 0.970050 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.999610 -0.894268 -0.676947 2 8 0 -6.309142 -0.060432 0.260459 3 6 0 -4.953421 0.065976 0.144627 4 6 0 -4.177868 -0.569073 -0.828299 5 6 0 -2.801444 -0.373019 -0.849464 6 6 0 -2.158852 0.450640 0.080801 7 6 0 -0.706333 0.661059 0.106279 8 6 0 0.215429 -0.209144 -0.459259 9 6 0 1.630407 -0.124099 -0.318460 10 6 0 2.292818 0.872044 0.450894 11 6 0 3.661881 0.905534 0.562273 12 6 0 4.442418 -0.056630 -0.096729 13 6 0 3.826166 -1.051235 -0.871312 14 6 0 2.456984 -1.077069 -0.975377 15 1 0 1.987040 -1.847638 -1.575378 16 1 0 4.434674 -1.785929 -1.378494 17 7 0 5.861629 -0.019021 0.018058 18 8 0 6.538724 -0.878308 -0.577204 19 8 0 6.392206 0.878562 0.700630 20 1 0 4.148345 1.670677 1.150074 21 1 0 1.714976 1.630975 0.960741 22 1 0 -0.137532 -0.971500 -1.145245 23 1 0 -0.378691 1.315406 0.899768 24 6 0 -2.963125 1.085153 1.041441 25 6 0 -4.332742 0.898100 1.081841 26 1 0 -4.940646 1.389268 1.831912 27 1 0 -2.499776 1.737409 1.772850 28 1 0 -2.228414 -0.875167 -1.618807 29 1 0 -4.630910 -1.211997 -1.569551 30 1 0 -8.046744 -0.861601 -0.386307 31 1 0 -6.889954 -0.513787 -1.695194 32 1 0 -6.638717 -1.924263 -0.627092 33 8 0 -0.731596 2.547826 -1.054575 34 1 0 0.222654 2.565530 -1.222684 35 1 0 -0.074640 -1.722712 1.306608 36 8 0 -0.186078 -2.418604 1.977198 37 1 0 0.697771 -2.517705 2.364476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8923621 0.0962726 0.0935596 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1525.3537348950 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.11D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.01D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999894 -0.014461 0.001092 0.001181 Ang= -1.67 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= 26946027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2914 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2729 2583. Error on total polarization charges = 0.02507 SCF Done: E(RB3LYP) = -1012.42246702 A.U. after 14 cycles NFock= 14 Conv=0.99D-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 0.001396351 0.001053118 0.000822082 2 8 0.001761182 -0.000939552 -0.001087159 3 6 -0.002858509 -0.000203944 0.000253127 4 6 -0.000241001 0.000087812 -0.000053483 5 6 -0.000038442 -0.000207706 0.000036131 6 6 0.001567941 -0.000964099 -0.000649068 7 6 0.000719732 -0.002171036 -0.001039072 8 6 -0.004889376 0.002710111 0.000878592 9 6 0.001033225 0.000010901 0.000650707 10 6 0.000647731 0.000613689 0.000196345 11 6 -0.000459157 0.000108052 0.000097309 12 6 0.001497622 0.000263727 0.000645517 13 6 -0.000115939 -0.000202467 0.000036826 14 6 0.000564052 -0.000434193 -0.000182017 15 1 -0.000028837 0.000017163 -0.000023991 16 1 0.000036712 -0.000035932 -0.000023193 17 7 -0.000226095 0.000934951 -0.001656642 18 8 -0.000261019 -0.000107549 0.000642229 19 8 -0.000788524 -0.001010281 0.000274781 20 1 -0.000008070 0.000009557 0.000017631 21 1 -0.000082555 0.000094854 0.000020091 22 1 -0.000524724 -0.000010428 0.000000444 23 1 0.000612462 -0.000021273 -0.000032316 24 6 0.000395472 0.000347181 0.000213529 25 6 -0.000145671 -0.000171577 -0.000196677 26 1 0.000051374 0.000000048 0.000003447 27 1 0.000255389 0.000007140 0.000039955 28 1 0.000136760 0.000149179 -0.000060347 29 1 -0.000048040 0.000008548 -0.000014460 30 1 0.000089916 0.000147688 -0.000006245 31 1 0.000040052 -0.000042270 -0.000005768 32 1 -0.000099733 0.000027447 0.000032139 33 8 0.003598330 -0.000653443 0.000162057 34 1 -0.003565097 0.000332128 0.000250442 35 1 -0.000636693 -0.000137626 0.000155211 36 8 0.005574131 0.000567452 0.001265427 37 1 -0.004960953 -0.000177371 -0.001663581 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574131 RMS 0.001199030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005205470 RMS 0.000746889 Search for a saddle point. Step number 86 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 63 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 --- -0.06102 -0.00047 0.00084 0.00260 0.00303 Eigenvalues --- 0.00378 0.00527 0.00599 0.00951 0.01029 Eigenvalues --- 0.01166 0.01391 0.01483 0.01537 0.01615 Eigenvalues --- 0.01700 0.01722 0.01744 0.01868 0.02045 Eigenvalues --- 0.02077 0.02112 0.02211 0.02310 0.02370 Eigenvalues --- 0.02487 0.02602 0.02681 0.02709 0.02725 Eigenvalues --- 0.02849 0.03441 0.03783 0.04617 0.06272 Eigenvalues --- 0.07098 0.07743 0.08411 0.08495 0.09933 Eigenvalues --- 0.10343 0.10443 0.10769 0.11115 0.11229 Eigenvalues --- 0.11458 0.11619 0.11778 0.12006 0.12602 Eigenvalues --- 0.13118 0.14033 0.14785 0.15503 0.15642 Eigenvalues --- 0.16287 0.16756 0.17092 0.17306 0.18002 Eigenvalues --- 0.18843 0.19191 0.19341 0.19839 0.21583 Eigenvalues --- 0.23084 0.23911 0.26793 0.27560 0.27886 Eigenvalues --- 0.28983 0.29718 0.29943 0.32229 0.33022 Eigenvalues --- 0.33179 0.33483 0.33748 0.33873 0.33938 Eigenvalues --- 0.34663 0.34750 0.34874 0.35104 0.35206 Eigenvalues --- 0.35767 0.35994 0.36085 0.36707 0.38118 Eigenvalues --- 0.39049 0.39683 0.41030 0.41493 0.42367 Eigenvalues --- 0.42970 0.43213 0.43523 0.43657 0.45011 Eigenvalues --- 0.45891 0.47261 0.48162 0.48758 0.54377 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84035 0.19481 0.17944 -0.16850 -0.13059 D36 R19 R14 D24 D23 1 -0.12819 -0.11610 0.11609 -0.10908 0.10365 RFO step: Lambda0=2.458711737D-06 Lambda=-6.10178090D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03749804 RMS(Int)= 0.02982084 Iteration 2 RMS(Cart)= 0.02478692 RMS(Int)= 0.00489099 Iteration 3 RMS(Cart)= 0.00480317 RMS(Int)= 0.00010083 Iteration 4 RMS(Cart)= 0.00009720 RMS(Int)= 0.00001066 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70618 -0.00197 0.00000 -0.01171 -0.01171 2.69447 R2 2.05453 -0.00007 0.00000 0.00001 0.00001 2.05455 R3 2.06458 -0.00000 0.00000 0.00033 0.00033 2.06491 R4 2.06458 -0.00005 0.00000 0.00037 0.00037 2.06495 R5 2.58235 -0.00320 0.00000 -0.01353 -0.01353 2.56881 R6 2.63978 -0.00011 0.00000 0.00066 0.00066 2.64043 R7 2.64294 0.00001 0.00000 0.00070 0.00070 2.64364 R8 2.62762 -0.00004 0.00000 0.00008 0.00008 2.62770 R9 2.04235 0.00002 0.00000 -0.00005 -0.00005 2.04230 R10 2.64341 -0.00009 0.00000 -0.00068 -0.00068 2.64273 R11 2.04615 0.00002 0.00000 0.00018 0.00018 2.04633 R12 2.77393 -0.00217 0.00000 -0.00786 -0.00786 2.76608 R13 2.65390 -0.00020 0.00000 0.00034 0.00034 2.65424 R14 2.62307 -0.00502 0.00000 -0.01823 -0.01823 2.60484 R15 2.03981 0.00016 0.00000 0.00134 0.00134 2.04115 R16 4.18655 -0.00051 0.00000 -0.01108 -0.01108 4.17546 R17 2.69193 0.00186 0.00000 0.01031 0.01031 2.70224 R18 2.04958 0.00019 0.00000 0.00082 0.00082 2.05040 R19 4.42911 -0.00033 0.00000 -0.05790 -0.05790 4.37120 R20 2.68780 0.00075 0.00000 0.00155 0.00155 2.68935 R21 2.68775 0.00059 0.00000 0.00071 0.00071 2.68845 R22 2.59647 -0.00024 0.00000 -0.00057 -0.00057 2.59590 R23 2.04390 0.00012 0.00000 0.00074 0.00074 2.04464 R24 2.65187 0.00031 0.00000 0.00089 0.00089 2.65276 R25 2.04196 0.00001 0.00000 0.00005 0.00005 2.04201 R26 2.65167 0.00022 0.00000 0.00070 0.00070 2.65238 R27 2.69162 -0.00132 0.00000 -0.00445 -0.00445 2.68717 R28 2.59530 -0.00009 0.00000 0.00001 0.00001 2.59531 R29 2.04168 0.00005 0.00000 0.00019 0.00019 2.04187 R30 2.04809 0.00001 0.00000 -0.00002 -0.00002 2.04806 R31 2.35357 -0.00028 0.00000 -0.00052 -0.00052 2.35306 R32 2.35502 -0.00106 0.00000 -0.00258 -0.00258 2.35244 R33 2.61334 0.00008 0.00000 0.00032 0.00032 2.61366 R34 2.04849 0.00014 0.00000 0.00058 0.00058 2.04907 R35 2.04702 -0.00003 0.00000 0.00007 0.00007 2.04709 R36 1.83135 -0.00355 0.00000 -0.01190 -0.01190 1.81945 R37 1.83836 -0.00061 0.00000 -0.00319 -0.00319 1.83517 R38 1.83313 -0.00521 0.00000 -0.01710 -0.01710 1.81603 A1 1.84616 -0.00023 0.00000 0.00057 0.00057 1.84673 A2 1.93790 0.00006 0.00000 0.00278 0.00277 1.94067 A3 1.93885 0.00009 0.00000 0.00184 0.00184 1.94069 A4 1.91278 0.00004 0.00000 -0.00225 -0.00225 1.91053 A5 1.91164 0.00004 0.00000 -0.00140 -0.00140 1.91024 A6 1.91527 0.00001 0.00000 -0.00158 -0.00158 1.91369 A7 2.06772 -0.00100 0.00000 -0.00042 -0.00042 2.06729 A8 2.17461 -0.00042 0.00000 -0.00107 -0.00107 2.17354 A9 2.02475 0.00021 0.00000 0.00202 0.00202 2.02676 A10 2.08382 0.00021 0.00000 -0.00095 -0.00095 2.08288 A11 2.08988 -0.00012 0.00000 0.00075 0.00075 2.09063 A12 2.11227 0.00002 0.00000 -0.00043 -0.00043 2.11184 A13 2.08104 0.00010 0.00000 -0.00032 -0.00032 2.08072 A14 2.12661 -0.00019 0.00000 -0.00087 -0.00087 2.12574 A15 2.05930 0.00027 0.00000 0.00289 0.00289 2.06219 A16 2.09726 -0.00008 0.00000 -0.00204 -0.00205 2.09522 A17 2.15377 0.00031 0.00000 0.00532 0.00532 2.15910 A18 2.04638 0.00045 0.00000 0.00155 0.00155 2.04793 A19 2.08294 -0.00076 0.00000 -0.00684 -0.00685 2.07610 A20 2.16538 -0.00079 0.00000 -0.00354 -0.00353 2.16185 A21 1.98233 0.00086 0.00000 0.01054 0.01055 1.99288 A22 1.67268 -0.00009 0.00000 -0.01407 -0.01405 1.65863 A23 2.06915 -0.00015 0.00000 -0.00633 -0.00635 2.06280 A24 1.90498 0.00058 0.00000 0.00946 0.00943 1.91441 A25 1.44282 -0.00010 0.00000 0.00507 0.00514 1.44796 A26 2.19188 -0.00046 0.00000 -0.00336 -0.00336 2.18852 A27 2.07401 -0.00014 0.00000 -0.00062 -0.00062 2.07339 A28 1.58650 -0.00023 0.00000 0.00346 0.00346 1.58996 A29 2.01278 0.00062 0.00000 0.00462 0.00461 2.01738 A30 1.65792 0.00003 0.00000 -0.00178 -0.00177 1.65616 A31 1.55313 0.00007 0.00000 -0.00851 -0.00850 1.54463 A32 2.16263 -0.00019 0.00000 -0.00296 -0.00296 2.15968 A33 2.08474 0.00029 0.00000 0.00241 0.00240 2.08715 A34 2.03581 -0.00010 0.00000 0.00055 0.00054 2.03635 A35 2.12348 -0.00003 0.00000 -0.00032 -0.00032 2.12316 A36 2.09163 -0.00001 0.00000 -0.00172 -0.00172 2.08990 A37 2.06806 0.00004 0.00000 0.00202 0.00201 2.07008 A38 2.09374 0.00004 0.00000 0.00019 0.00019 2.09393 A39 2.10591 -0.00003 0.00000 -0.00047 -0.00047 2.10544 A40 2.08352 -0.00000 0.00000 0.00027 0.00027 2.08379 A41 2.09548 0.00009 0.00000 -0.00028 -0.00028 2.09520 A42 2.09239 0.00025 0.00000 0.00316 0.00315 2.09554 A43 2.09531 -0.00034 0.00000 -0.00288 -0.00288 2.09243 A44 2.08632 0.00004 0.00000 0.00074 0.00074 2.08706 A45 2.08723 -0.00003 0.00000 -0.00079 -0.00079 2.08644 A46 2.10963 -0.00001 0.00000 0.00005 0.00005 2.10968 A47 2.13150 -0.00004 0.00000 -0.00089 -0.00089 2.13061 A48 2.07154 -0.00001 0.00000 0.00004 0.00004 2.07158 A49 2.08014 0.00005 0.00000 0.00085 0.00085 2.08099 A50 2.07711 0.00008 0.00000 -0.00017 -0.00020 2.07691 A51 2.07987 -0.00042 0.00000 -0.00276 -0.00278 2.07709 A52 2.12615 0.00035 0.00000 0.00306 0.00303 2.12918 A53 2.12475 -0.00034 0.00000 -0.00140 -0.00140 2.12334 A54 2.08128 -0.00005 0.00000 -0.00238 -0.00238 2.07890 A55 2.07716 0.00038 0.00000 0.00378 0.00379 2.08095 A56 2.09488 -0.00002 0.00000 0.00094 0.00094 2.09582 A57 2.07686 0.00006 0.00000 -0.00050 -0.00050 2.07636 A58 2.11144 -0.00003 0.00000 -0.00045 -0.00045 2.11100 A59 1.66617 0.00088 0.00000 0.02878 0.02878 1.69495 A60 1.81719 0.00095 0.00000 0.01530 0.01530 1.83250 A61 3.14079 0.00009 0.00000 0.00306 0.00306 3.14385 A62 3.04526 -0.00001 0.00000 0.00916 0.00916 3.05443 D1 3.12279 0.00016 0.00000 0.01377 0.01377 3.13656 D2 -1.08666 0.00009 0.00000 0.01290 0.01289 -1.07376 D3 1.04991 0.00021 0.00000 0.01412 0.01412 1.06402 D4 -0.00492 0.00021 0.00000 0.00393 0.00393 -0.00098 D5 3.13563 0.00020 0.00000 0.00411 0.00411 3.13974 D6 -3.13672 0.00001 0.00000 -0.00011 -0.00012 -3.13684 D7 0.00661 0.00002 0.00000 0.00001 0.00001 0.00662 D8 0.00595 0.00002 0.00000 -0.00030 -0.00030 0.00565 D9 -3.13390 0.00003 0.00000 -0.00017 -0.00017 -3.13407 D10 3.14123 -0.00002 0.00000 -0.00055 -0.00055 3.14068 D11 -0.00165 0.00001 0.00000 0.00078 0.00078 -0.00087 D12 -0.00135 -0.00003 0.00000 -0.00038 -0.00038 -0.00173 D13 3.13896 0.00000 0.00000 0.00095 0.00094 3.13990 D14 -0.00184 -0.00001 0.00000 -0.00092 -0.00092 -0.00276 D15 -3.13648 0.00007 0.00000 0.00167 0.00168 -3.13480 D16 3.13804 -0.00002 0.00000 -0.00105 -0.00105 3.13700 D17 0.00340 0.00005 0.00000 0.00155 0.00156 0.00496 D18 3.12005 0.00005 0.00000 0.00512 0.00512 3.12517 D19 -0.00666 0.00001 0.00000 0.00270 0.00270 -0.00396 D20 -0.02864 -0.00003 0.00000 0.00248 0.00249 -0.02615 D21 3.12783 -0.00007 0.00000 0.00007 0.00007 3.12790 D22 -0.37533 -0.00022 0.00000 -0.01940 -0.01942 -0.39475 D23 -3.12636 -0.00001 0.00000 -0.02018 -0.02021 3.13661 D24 1.68153 0.00008 0.00000 -0.02033 -0.02028 1.66125 D25 2.75108 -0.00017 0.00000 -0.01687 -0.01689 2.73419 D26 0.00005 0.00005 0.00000 -0.01765 -0.01768 -0.01763 D27 -1.47525 0.00014 0.00000 -0.01779 -0.01775 -1.49299 D28 0.01139 -0.00002 0.00000 -0.00340 -0.00340 0.00799 D29 -3.13264 -0.00001 0.00000 -0.00305 -0.00306 -3.13570 D30 -3.11595 -0.00007 0.00000 -0.00582 -0.00581 -3.12176 D31 0.02321 -0.00006 0.00000 -0.00547 -0.00547 0.01774 D32 -3.00284 0.00013 0.00000 0.00669 0.00668 -2.99616 D33 0.24575 -0.00009 0.00000 -0.00116 -0.00116 0.24459 D34 -1.31352 -0.00004 0.00000 0.00666 0.00665 -1.30687 D35 -0.26976 0.00010 0.00000 0.01098 0.01099 -0.25877 D36 2.97884 -0.00012 0.00000 0.00314 0.00315 2.98199 D37 1.41957 -0.00007 0.00000 0.01096 0.01096 1.43052 D38 1.33618 0.00025 0.00000 0.01999 0.01999 1.35617 D39 -1.69841 0.00003 0.00000 0.01215 0.01215 -1.68626 D40 3.02550 0.00008 0.00000 0.01996 0.01996 3.04546 D41 -2.91185 0.00064 0.00000 -0.03186 -0.03186 -2.94371 D42 -0.65750 -0.00006 0.00000 -0.03944 -0.03947 -0.69697 D43 1.39746 -0.00023 0.00000 -0.04414 -0.04411 1.35335 D44 0.01681 -0.00023 0.00000 -0.02714 -0.02715 -0.01033 D45 -3.12371 -0.00018 0.00000 -0.02333 -0.02333 3.13615 D46 3.05471 -0.00006 0.00000 -0.01981 -0.01979 3.03492 D47 -0.08581 -0.00001 0.00000 -0.01599 -0.01598 -0.10179 D48 -1.63596 0.00010 0.00000 -0.02965 -0.02966 -1.66561 D49 1.50671 0.00014 0.00000 -0.02583 -0.02584 1.48087 D50 -2.11033 0.00009 0.00000 -0.43085 -0.43085 -2.54118 D51 0.08895 -0.00040 0.00000 -0.43425 -0.43426 -0.34531 D52 2.09981 0.00023 0.00000 -0.43006 -0.43005 1.66976 D53 3.13400 0.00004 0.00000 0.00255 0.00254 3.13654 D54 -0.01410 0.00003 0.00000 -0.00102 -0.00102 -0.01513 D55 -0.00865 -0.00000 0.00000 -0.00117 -0.00117 -0.00981 D56 3.12644 -0.00002 0.00000 -0.00474 -0.00473 3.12171 D57 -3.13506 -0.00004 0.00000 -0.00216 -0.00217 -3.13723 D58 0.00506 -0.00002 0.00000 -0.00205 -0.00206 0.00301 D59 0.00753 0.00000 0.00000 0.00138 0.00138 0.00891 D60 -3.13553 0.00002 0.00000 0.00149 0.00149 -3.13404 D61 0.00403 0.00002 0.00000 0.00042 0.00042 0.00445 D62 3.14010 -0.00001 0.00000 -0.00151 -0.00151 3.13858 D63 -3.13114 0.00004 0.00000 0.00396 0.00396 -3.12718 D64 0.00492 0.00001 0.00000 0.00202 0.00203 0.00695 D65 0.00213 -0.00004 0.00000 0.00018 0.00018 0.00232 D66 3.13977 -0.00002 0.00000 -0.00176 -0.00176 3.13800 D67 -3.13400 -0.00001 0.00000 0.00209 0.00209 -3.13191 D68 0.00363 0.00000 0.00000 0.00015 0.00015 0.00378 D69 -0.00325 0.00004 0.00000 0.00002 0.00002 -0.00323 D70 3.13749 0.00001 0.00000 -0.00074 -0.00074 3.13675 D71 -3.14088 0.00002 0.00000 0.00195 0.00195 -3.13892 D72 -0.00014 -0.00001 0.00000 0.00119 0.00119 0.00105 D73 -3.13753 -0.00066 0.00000 -0.00069 -0.00069 -3.13822 D74 -0.00702 0.00069 0.00000 0.01218 0.01218 0.00516 D75 0.00010 -0.00064 0.00000 -0.00263 -0.00263 -0.00252 D76 3.13061 0.00071 0.00000 0.01025 0.01025 3.14086 D77 -0.00178 -0.00002 0.00000 -0.00084 -0.00084 -0.00261 D78 3.14129 -0.00004 0.00000 -0.00095 -0.00095 3.14034 D79 3.14068 0.00001 0.00000 -0.00006 -0.00006 3.14062 D80 0.00056 -0.00001 0.00000 -0.00017 -0.00017 0.00039 D81 -0.00756 0.00003 0.00000 0.00231 0.00231 -0.00525 D82 3.13534 0.00000 0.00000 0.00096 0.00096 3.13630 D83 3.13647 0.00002 0.00000 0.00197 0.00197 3.13844 D84 -0.00382 -0.00000 0.00000 0.00062 0.00062 -0.00320 Item Value Threshold Converged? Maximum Force 0.005205 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.552549 0.001800 NO RMS Displacement 0.060893 0.001200 NO Predicted change in Energy=-4.620004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.075032 -0.911258 -0.255087 2 8 0 -6.351561 0.078110 0.473468 3 6 0 -5.005836 0.156385 0.298107 4 6 0 -4.268410 -0.671187 -0.552571 5 6 0 -2.891124 -0.507761 -0.652152 6 6 0 -2.210689 0.472068 0.077692 7 6 0 -0.761228 0.667759 0.020114 8 6 0 0.130870 -0.308768 -0.367957 9 6 0 1.554754 -0.212986 -0.277529 10 6 0 2.239941 0.929489 0.223076 11 6 0 3.610993 0.973006 0.296248 12 6 0 4.371505 -0.125704 -0.133936 13 6 0 3.732110 -1.267524 -0.641331 14 6 0 2.360887 -1.302619 -0.709775 15 1 0 1.873076 -2.186656 -1.103620 16 1 0 4.325583 -2.106804 -0.974356 17 7 0 5.791028 -0.081060 -0.063142 18 8 0 6.446149 -1.065401 -0.453494 19 8 0 6.341095 0.940067 0.388958 20 1 0 4.114502 1.850174 0.676662 21 1 0 1.676122 1.793880 0.548048 22 1 0 -0.248550 -1.195923 -0.864224 23 1 0 -0.398231 1.472073 0.643002 24 6 0 -2.975179 1.296601 0.919415 25 6 0 -4.345147 1.145400 1.034593 26 1 0 -4.922984 1.784657 1.691053 27 1 0 -2.477595 2.069594 1.494431 28 1 0 -2.346545 -1.159235 -1.324179 29 1 0 -4.752270 -1.439211 -1.139099 30 1 0 -8.114858 -0.795482 0.040556 31 1 0 -6.983175 -0.754285 -1.332550 32 1 0 -6.734156 -1.917642 -0.000059 33 8 0 -0.840824 2.255593 -1.514358 34 1 0 0.101233 2.277779 -1.711944 35 1 0 -0.121777 -1.405273 1.653050 36 8 0 -0.219180 -1.937374 2.459569 37 1 0 0.654234 -2.303405 2.622941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425851 0.000000 3 C 2.393211 1.359358 0.000000 4 C 2.832536 2.440024 1.397256 0.000000 5 C 4.222032 3.685768 2.411656 1.390518 0.000000 6 C 5.068152 4.178356 2.821539 2.436899 1.398474 7 C 6.514073 5.639595 4.284329 3.797508 2.523934 8 C 7.231926 6.548250 5.200553 4.418042 3.041844 9 C 8.658019 7.947235 6.596145 5.847635 4.471361 10 C 9.507141 8.637213 7.287291 6.747031 5.399958 11 C 10.864877 10.004235 8.655438 8.093754 6.735700 12 C 11.474100 10.742189 9.391525 8.667234 7.291111 13 C 10.819909 10.233959 8.902907 8.023205 6.666677 14 C 9.454971 8.900181 7.577144 6.661156 5.312131 15 H 9.078287 8.675311 7.400953 6.349658 5.071500 16 H 11.485674 10.994155 9.685895 8.723280 7.398758 17 N 12.894246 12.155482 10.805514 10.088612 8.712564 18 O 13.523515 12.882090 11.541474 10.722266 9.356019 19 O 13.558564 12.722171 11.374324 10.772382 9.402871 20 H 11.562843 10.616966 9.284007 8.839767 7.510286 21 H 9.194862 8.209331 6.884215 6.528812 5.253358 22 H 6.859515 6.376466 5.080504 4.065926 2.738931 23 H 7.146083 6.116699 4.804166 4.582711 3.436812 24 C 4.802384 3.617118 2.410328 2.776936 2.394286 25 C 3.653134 2.340869 1.398954 2.413497 2.773487 26 H 3.960648 2.536858 2.144396 3.390204 3.856714 27 H 5.751758 4.473923 3.388740 3.861232 3.379583 28 H 4.854178 4.560999 3.381493 2.127707 1.082869 29 H 2.540755 2.731367 2.162355 1.080738 2.137424 30 H 1.087219 2.014892 3.261656 3.893894 5.277312 31 H 1.092705 2.086508 2.719969 2.825813 4.155550 32 H 1.092724 2.086536 2.716170 2.817592 4.145104 33 O 7.104933 6.249889 5.003902 4.608625 3.547289 34 H 7.986938 7.159128 5.884112 5.397623 4.223339 35 H 7.227226 6.511686 5.303647 4.753758 3.713323 36 O 7.444795 6.753730 5.654009 5.203122 4.343488 37 H 8.364370 7.705389 6.594832 6.081155 5.149771 6 7 8 9 10 6 C 0.000000 7 C 1.463745 0.000000 8 C 2.508228 1.378420 0.000000 9 C 3.843702 2.495611 1.429964 0.000000 10 C 4.476437 3.019390 2.516105 1.423143 0.000000 11 C 5.847281 4.391554 3.767674 2.442113 1.373692 12 C 6.612669 5.195985 4.251031 2.821758 2.405089 13 C 6.233782 4.936893 3.736693 2.446483 2.792961 14 C 4.966782 3.763340 2.465269 1.422669 2.422219 15 H 5.014125 4.043516 2.665135 2.163130 3.406622 16 H 7.104945 5.879015 4.603940 3.427770 3.873347 17 N 8.022049 6.595432 5.672931 4.243746 3.703153 18 O 8.808338 7.427949 6.361018 4.968231 4.704202 19 O 8.570235 7.117105 6.379608 4.968178 4.104521 20 H 6.501229 5.059832 4.649901 3.423363 2.137142 21 H 4.132278 2.736337 2.765502 2.173435 1.081976 22 H 2.742151 2.125606 1.085027 2.135950 3.448505 23 H 2.145831 1.080128 2.115036 2.738786 2.725929 24 C 1.404563 2.470985 3.725866 4.922583 5.274196 25 C 2.434121 3.755234 4.910853 6.194813 6.638416 26 H 3.417947 4.621657 5.844946 7.058823 7.361642 27 H 2.151854 2.661704 3.991138 4.960832 5.017104 28 H 2.155191 2.767355 2.788411 4.148614 5.271871 29 H 3.404879 4.659561 5.071254 6.482629 7.507148 30 H 6.038813 7.497824 8.270175 9.692362 10.499081 31 H 5.125363 6.524150 7.192952 8.619879 9.503733 32 H 5.116494 6.508500 7.060624 8.466928 9.417557 33 O 2.755380 2.209560 2.972267 3.655465 3.777346 34 H 3.436332 2.517147 2.915031 3.220898 3.183750 35 H 3.220204 2.715297 2.313141 2.821247 3.615750 36 O 3.929995 3.609914 3.281737 3.689453 4.389543 37 H 4.731737 4.195958 3.632900 3.686939 4.327289 11 12 13 14 15 11 C 0.000000 12 C 1.403781 0.000000 13 C 2.431810 1.403577 0.000000 14 C 2.784478 2.399855 1.373378 0.000000 15 H 3.868262 3.380822 2.124740 1.083788 0.000000 16 H 3.407389 2.152480 1.080512 2.139333 2.457209 17 N 2.448013 1.421988 2.445638 3.698136 4.567984 18 O 3.571460 2.299847 2.728030 4.100161 4.753196 19 O 2.731874 2.299689 3.569560 4.698820 5.653970 20 H 1.080583 2.151096 3.406372 3.864903 4.948676 21 H 2.116829 3.378608 3.874778 3.411646 4.314101 22 H 4.576791 4.798290 3.987538 2.616180 2.353754 23 H 4.055019 5.089882 5.120021 4.140247 4.647130 24 C 6.623497 7.556869 7.348360 6.154982 6.303279 25 C 7.992186 8.886010 8.594940 7.348912 7.371625 26 H 8.685218 9.662690 9.469238 8.267407 8.352721 27 H 6.301512 7.374353 7.366021 6.296130 6.617694 28 H 6.531806 6.900511 6.117846 4.749522 4.348498 29 H 8.821744 9.272481 8.500702 7.127410 6.667469 30 H 11.861218 12.505531 11.875960 10.514818 10.149055 31 H 10.856929 11.435058 10.749815 9.380832 8.974256 32 H 10.745499 11.250096 10.506027 9.143400 8.681858 33 O 4.974133 5.894447 5.838343 4.853780 5.221833 34 H 4.248963 5.148015 5.186391 4.350820 4.841557 35 H 4.629329 5.002019 4.487270 3.428862 3.491307 36 O 5.274514 5.575196 5.067245 4.135747 4.139565 37 H 4.989067 5.114768 4.604545 3.875724 3.922559 16 17 18 19 20 16 H 0.000000 17 N 2.661105 0.000000 18 O 2.419218 1.245185 0.000000 19 O 3.899274 1.244856 2.177766 0.000000 20 H 4.292795 2.662276 3.900565 2.422558 0.000000 21 H 4.955067 4.563048 5.650817 4.745132 2.442418 22 H 4.665246 6.193638 6.708556 7.039626 5.539788 23 H 6.143177 6.420108 7.381505 6.765063 4.528670 24 C 8.274700 8.928032 9.809452 9.338173 7.115402 25 C 9.475983 10.268947 11.115489 10.707697 8.496498 26 H 10.381900 11.015813 11.915498 11.370499 9.094472 27 H 8.355862 8.684554 9.656905 8.959196 6.646249 28 H 6.748151 8.304984 8.836196 9.100384 7.403042 29 H 9.103858 10.684727 11.225612 11.448085 9.629988 30 H 12.550465 13.924611 14.571886 14.563931 12.528422 31 H 11.394982 12.854761 13.461659 13.541440 11.574911 32 H 11.104182 12.659275 13.215610 13.389549 11.504250 33 O 6.783352 7.179654 8.078020 7.545408 5.433248 34 H 6.133004 6.376240 7.281381 6.718567 4.689841 35 H 5.212909 6.297627 6.905844 6.990512 5.431144 36 O 5.698721 6.777358 7.326178 7.456830 6.025370 37 H 5.143734 6.208100 6.674083 6.917454 5.745753 21 22 23 24 25 21 H 0.000000 22 H 3.825937 0.000000 23 H 2.101313 3.067952 0.000000 24 C 4.692526 4.102261 2.597664 0.000000 25 C 6.075601 5.086198 3.979724 1.383090 0.000000 26 H 6.697368 6.104394 4.655052 2.151178 1.083275 27 H 4.269078 4.603856 2.325020 1.084321 2.133854 28 H 5.329913 2.148136 3.819621 3.385265 3.856107 29 H 7.390775 4.518655 5.532550 3.857485 3.401602 30 H 10.140297 7.928290 8.065424 5.618318 4.354980 31 H 9.220261 6.765320 7.226407 5.034035 4.021363 32 H 9.209158 6.582610 7.214405 5.030576 4.019962 33 O 3.286596 3.561801 2.337518 3.376150 4.473250 34 H 2.796783 3.592713 2.538582 4.165462 5.347527 35 H 3.832499 2.529143 3.061983 3.997530 4.972452 36 O 4.600907 3.405614 3.867338 4.519536 5.343936 37 H 4.705017 3.768535 4.391136 5.388385 6.277812 26 27 28 29 30 26 H 0.000000 27 H 2.469772 0.000000 28 H 4.939247 4.288014 0.000000 29 H 4.293277 4.941794 2.429023 0.000000 30 H 4.423722 6.488539 5.938708 3.621183 0.000000 31 H 4.453402 6.022156 4.654288 2.341684 1.779838 32 H 4.455022 6.020786 4.645386 2.335419 1.779672 33 O 5.211571 3.430222 3.736899 5.393682 8.039800 34 H 6.088211 4.120016 4.237339 6.140086 8.945409 35 H 5.764433 4.201159 3.724784 5.407283 8.176878 36 O 6.047305 4.699758 4.409980 5.809258 8.336502 37 H 6.977537 5.495909 5.088571 6.643046 9.264962 31 32 33 34 35 31 H 0.000000 32 H 1.786321 0.000000 33 O 6.842580 7.378371 0.000000 34 H 7.715322 8.200894 0.962810 0.000000 35 H 7.511084 6.835119 4.894021 4.993775 0.000000 36 O 7.844201 6.963840 5.810294 5.938999 0.971130 37 H 8.739319 7.849666 6.335370 6.331216 1.532816 36 37 36 O 0.000000 37 H 0.961001 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988899 -0.876074 -0.662533 2 8 0 -6.294892 -0.058180 0.276858 3 6 0 -4.946575 0.065431 0.155965 4 6 0 -4.179408 -0.557653 -0.831733 5 6 0 -2.802357 -0.366646 -0.859773 6 6 0 -2.151282 0.441334 0.077776 7 6 0 -0.703453 0.655509 0.099417 8 6 0 0.209550 -0.210005 -0.463926 9 6 0 1.629657 -0.125013 -0.319463 10 6 0 2.288719 0.890516 0.428649 11 6 0 3.657067 0.927695 0.543862 12 6 0 4.441033 -0.049278 -0.089794 13 6 0 3.827896 -1.062390 -0.843250 14 6 0 2.459163 -1.092341 -0.952066 15 1 0 1.991702 -1.876461 -1.536215 16 1 0 4.439383 -1.807648 -1.331286 17 7 0 5.857876 -0.010134 0.024554 18 8 0 6.534134 -0.884557 -0.548636 19 8 0 6.384507 0.896080 0.696197 20 1 0 4.140615 1.708064 1.113830 21 1 0 1.706745 1.662241 0.914878 22 1 0 -0.147159 -0.974672 -1.146075 23 1 0 -0.365036 1.312270 0.887335 24 6 0 -2.945259 1.063145 1.055399 25 6 0 -4.315507 0.880835 1.101451 26 1 0 -4.916300 1.362212 1.863559 27 1 0 -2.470806 1.700436 1.793305 28 1 0 -2.234298 -0.856910 -1.640514 29 1 0 -4.639939 -1.187547 -1.579489 30 1 0 -8.036631 -0.833262 -0.375357 31 1 0 -6.874228 -0.493724 -1.679718 32 1 0 -6.641366 -1.911091 -0.617743 33 8 0 -0.767632 2.531751 -1.065810 34 1 0 0.178373 2.602268 -1.230449 35 1 0 -0.075780 -1.711618 1.272267 36 8 0 -0.185040 -2.403212 1.945211 37 1 0 0.688911 -2.789067 2.049361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8999818 0.0965798 0.0937807 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.7152470041 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.51D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001142 -0.000226 -0.000236 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26892108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 884. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1341 531. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 510. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2072 219. Error on total polarization charges = 0.02510 SCF Done: E(RB3LYP) = -1012.42257035 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 -0.001059861 -0.000938378 -0.000579113 2 8 -0.001248517 0.000747320 0.000786061 3 6 0.002091307 0.000240887 -0.000173927 4 6 0.000162043 -0.000085625 -0.000106418 5 6 0.000361359 0.000039833 0.000116350 6 6 -0.000787351 0.000536434 0.000961866 7 6 -0.000629574 0.002064044 0.000240895 8 6 0.003228310 -0.002408045 -0.001115617 9 6 -0.001009295 -0.000084915 -0.000145062 10 6 -0.000420003 -0.000266099 -0.000109013 11 6 0.000219540 0.000034693 0.000042303 12 6 -0.000742387 -0.000412470 -0.000254683 13 6 -0.000051905 0.000059243 -0.000012975 14 6 -0.000316567 0.000265199 0.000056123 15 1 -0.000014075 -0.000022936 -0.000007214 16 1 -0.000048031 0.000029721 0.000012933 17 7 -0.000305212 -0.000044333 0.000183679 18 8 0.000390302 0.000291626 0.000081961 19 8 0.000637560 0.000101761 0.000003341 20 1 0.000031266 -0.000013790 0.000003878 21 1 0.000299074 -0.000062100 0.000030740 22 1 0.000299763 -0.000170808 0.000128746 23 1 -0.000721383 -0.000119204 0.000074040 24 6 -0.000365234 -0.000121066 -0.000256566 25 6 0.000181347 0.000090020 0.000226212 26 1 -0.000025083 -0.000018888 0.000015172 27 1 -0.000192317 -0.000014091 -0.000058767 28 1 -0.000118135 0.000034205 -0.000118901 29 1 0.000025148 -0.000000125 0.000002528 30 1 -0.000066711 -0.000035604 -0.000050580 31 1 0.000048334 0.000020860 -0.000017833 32 1 0.000028580 -0.000012929 0.000022399 33 8 -0.002567026 0.000149894 0.000762277 34 1 0.002732798 0.000014454 -0.000766998 35 1 0.000463820 0.000559168 -0.000876277 36 8 -0.003692641 0.000609576 0.000661085 37 1 0.003180757 -0.001057530 0.000237354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003692641 RMS 0.000850545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003508544 RMS 0.000521265 Search for a saddle point. Step number 87 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 62 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 --- -0.06073 -0.00019 0.00055 0.00245 0.00308 Eigenvalues --- 0.00370 0.00516 0.00612 0.00951 0.01036 Eigenvalues --- 0.01138 0.01391 0.01490 0.01540 0.01617 Eigenvalues --- 0.01703 0.01722 0.01746 0.01861 0.02026 Eigenvalues --- 0.02072 0.02112 0.02212 0.02309 0.02363 Eigenvalues --- 0.02487 0.02602 0.02681 0.02709 0.02725 Eigenvalues --- 0.02850 0.03434 0.03770 0.04609 0.06245 Eigenvalues --- 0.07087 0.07737 0.08412 0.08494 0.09972 Eigenvalues --- 0.10339 0.10446 0.10767 0.11114 0.11229 Eigenvalues --- 0.11442 0.11596 0.11779 0.12005 0.12602 Eigenvalues --- 0.13123 0.14060 0.14777 0.15494 0.15641 Eigenvalues --- 0.16288 0.16758 0.17094 0.17292 0.18006 Eigenvalues --- 0.18843 0.19193 0.19340 0.19841 0.21581 Eigenvalues --- 0.23079 0.23899 0.26791 0.27593 0.27886 Eigenvalues --- 0.28990 0.29780 0.29952 0.32223 0.33029 Eigenvalues --- 0.33188 0.33483 0.33749 0.33872 0.33939 Eigenvalues --- 0.34663 0.34749 0.34877 0.35105 0.35206 Eigenvalues --- 0.35770 0.35996 0.36084 0.36707 0.38111 Eigenvalues --- 0.39051 0.39693 0.41039 0.41512 0.42400 Eigenvalues --- 0.42970 0.43212 0.43521 0.43677 0.45020 Eigenvalues --- 0.45892 0.47289 0.48162 0.48758 0.54377 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84531 0.19441 0.18298 -0.15184 -0.12584 D36 R14 D23 D24 D38 1 -0.12204 0.11568 0.11175 -0.10551 0.10237 RFO step: Lambda0=1.030401016D-05 Lambda=-1.96910296D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05653304 RMS(Int)= 0.02307860 Iteration 2 RMS(Cart)= 0.02201733 RMS(Int)= 0.00201417 Iteration 3 RMS(Cart)= 0.00203690 RMS(Int)= 0.00002698 Iteration 4 RMS(Cart)= 0.00000930 RMS(Int)= 0.00002643 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69447 0.00153 0.00000 0.00251 0.00251 2.69698 R2 2.05455 0.00005 0.00000 -0.00001 -0.00001 2.05453 R3 2.06491 0.00002 0.00000 -0.00016 -0.00016 2.06476 R4 2.06495 0.00003 0.00000 -0.00004 -0.00004 2.06491 R5 2.56881 0.00231 0.00000 0.00252 0.00252 2.57133 R6 2.64043 0.00013 0.00000 0.00042 0.00042 2.64085 R7 2.64364 0.00007 0.00000 -0.00040 -0.00040 2.64324 R8 2.62770 -0.00003 0.00000 -0.00062 -0.00062 2.62707 R9 2.04230 -0.00001 0.00000 0.00006 0.00006 2.04236 R10 2.64273 -0.00011 0.00000 0.00081 0.00081 2.64354 R11 2.04633 -0.00001 0.00000 0.00010 0.00010 2.04642 R12 2.76608 0.00093 0.00000 0.00225 0.00225 2.76832 R13 2.65424 0.00012 0.00000 -0.00029 -0.00029 2.65395 R14 2.60484 0.00351 0.00000 0.00351 0.00351 2.60835 R15 2.04115 -0.00029 0.00000 -0.00050 -0.00050 2.04065 R16 4.17546 0.00012 0.00000 0.00632 0.00632 4.18178 R17 2.70224 -0.00134 0.00000 -0.00255 -0.00255 2.69969 R18 2.05040 -0.00002 0.00000 -0.00042 -0.00042 2.04999 R19 4.37120 -0.00003 0.00000 0.03775 0.03775 4.40896 R20 2.68935 -0.00022 0.00000 -0.00035 -0.00035 2.68900 R21 2.68845 -0.00032 0.00000 -0.00023 -0.00023 2.68822 R22 2.59590 0.00006 0.00000 0.00025 0.00025 2.59615 R23 2.04464 -0.00019 0.00000 -0.00039 -0.00039 2.04425 R24 2.65276 -0.00017 0.00000 -0.00010 -0.00010 2.65266 R25 2.04201 0.00001 0.00000 -0.00002 -0.00002 2.04198 R26 2.65238 -0.00002 0.00000 0.00002 0.00002 2.65239 R27 2.68717 0.00075 0.00000 0.00109 0.00109 2.68826 R28 2.59531 0.00008 0.00000 0.00000 0.00000 2.59531 R29 2.04187 -0.00005 0.00000 -0.00004 -0.00004 2.04183 R30 2.04806 0.00003 0.00000 0.00005 0.00005 2.04811 R31 2.35306 -0.00005 0.00000 0.00032 0.00032 2.35338 R32 2.35244 0.00037 0.00000 0.00020 0.00020 2.35264 R33 2.61366 -0.00009 0.00000 0.00024 0.00024 2.61390 R34 2.04907 -0.00013 0.00000 -0.00014 -0.00014 2.04893 R35 2.04709 0.00001 0.00000 -0.00004 -0.00004 2.04706 R36 1.81945 0.00283 0.00000 0.00214 0.00214 1.82159 R37 1.83517 0.00104 0.00000 0.00177 0.00177 1.83694 R38 1.81603 0.00333 0.00000 0.00355 0.00355 1.81957 A1 1.84673 0.00015 0.00000 -0.00029 -0.00029 1.84644 A2 1.94067 -0.00008 0.00000 -0.00070 -0.00070 1.93997 A3 1.94069 -0.00006 0.00000 -0.00031 -0.00031 1.94038 A4 1.91053 -0.00001 0.00000 0.00064 0.00064 1.91117 A5 1.91024 -0.00001 0.00000 0.00027 0.00027 1.91051 A6 1.91369 0.00001 0.00000 0.00040 0.00040 1.91409 A7 2.06729 0.00063 0.00000 -0.00009 -0.00009 2.06720 A8 2.17354 0.00015 0.00000 -0.00020 -0.00020 2.17335 A9 2.02676 -0.00005 0.00000 -0.00011 -0.00011 2.02666 A10 2.08288 -0.00010 0.00000 0.00030 0.00030 2.08318 A11 2.09063 0.00002 0.00000 -0.00035 -0.00035 2.09028 A12 2.11184 0.00001 0.00000 -0.00007 -0.00007 2.11177 A13 2.08072 -0.00003 0.00000 0.00042 0.00042 2.08114 A14 2.12574 0.00011 0.00000 0.00026 0.00026 2.12600 A15 2.06219 -0.00017 0.00000 0.00030 0.00030 2.06249 A16 2.09522 0.00006 0.00000 -0.00058 -0.00058 2.09464 A17 2.15910 -0.00089 0.00000 -0.00269 -0.00269 2.15640 A18 2.04793 -0.00015 0.00000 -0.00019 -0.00019 2.04773 A19 2.07610 0.00103 0.00000 0.00290 0.00290 2.07900 A20 2.16185 -0.00007 0.00000 -0.00436 -0.00439 2.15746 A21 1.99288 -0.00043 0.00000 0.00005 0.00010 1.99297 A22 1.65863 0.00022 0.00000 0.02074 0.02074 1.67937 A23 2.06280 0.00045 0.00000 0.00232 0.00229 2.06509 A24 1.91441 -0.00002 0.00000 -0.00216 -0.00217 1.91225 A25 1.44796 -0.00012 0.00000 -0.01468 -0.01467 1.43329 A26 2.18852 0.00018 0.00000 -0.00014 -0.00029 2.18822 A27 2.07339 0.00017 0.00000 0.00097 0.00103 2.07442 A28 1.58996 -0.00024 0.00000 -0.02733 -0.02734 1.56262 A29 2.01738 -0.00034 0.00000 0.00018 0.00020 2.01758 A30 1.65616 0.00009 0.00000 0.00286 0.00283 1.65899 A31 1.54463 0.00007 0.00000 0.01608 0.01609 1.56072 A32 2.15968 0.00031 0.00000 -0.00071 -0.00071 2.15897 A33 2.08715 -0.00031 0.00000 0.00039 0.00040 2.08754 A34 2.03635 -0.00000 0.00000 0.00032 0.00032 2.03667 A35 2.12316 0.00003 0.00000 -0.00020 -0.00020 2.12296 A36 2.08990 0.00022 0.00000 -0.00038 -0.00038 2.08952 A37 2.07008 -0.00025 0.00000 0.00057 0.00057 2.07064 A38 2.09393 0.00002 0.00000 -0.00005 -0.00005 2.09388 A39 2.10544 0.00002 0.00000 0.00005 0.00005 2.10549 A40 2.08379 -0.00004 0.00000 -0.00000 -0.00000 2.08379 A41 2.09520 -0.00007 0.00000 0.00011 0.00011 2.09531 A42 2.09554 -0.00046 0.00000 -0.00040 -0.00040 2.09514 A43 2.09243 0.00053 0.00000 0.00029 0.00029 2.09272 A44 2.08706 -0.00002 0.00000 -0.00011 -0.00011 2.08695 A45 2.08644 0.00003 0.00000 0.00016 0.00016 2.08660 A46 2.10968 -0.00001 0.00000 -0.00005 -0.00005 2.10963 A47 2.13061 0.00005 0.00000 -0.00009 -0.00009 2.13053 A48 2.07158 -0.00003 0.00000 0.00017 0.00017 2.07175 A49 2.08099 -0.00002 0.00000 -0.00009 -0.00008 2.08090 A50 2.07691 0.00036 0.00000 -0.00009 -0.00009 2.07683 A51 2.07709 0.00044 0.00000 0.00121 0.00121 2.07830 A52 2.12918 -0.00080 0.00000 -0.00112 -0.00112 2.12806 A53 2.12334 0.00013 0.00000 0.00000 0.00000 2.12334 A54 2.07890 0.00008 0.00000 0.00056 0.00056 2.07945 A55 2.08095 -0.00021 0.00000 -0.00056 -0.00056 2.08039 A56 2.09582 -0.00002 0.00000 -0.00005 -0.00005 2.09578 A57 2.07636 -0.00002 0.00000 0.00009 0.00009 2.07645 A58 2.11100 0.00004 0.00000 -0.00004 -0.00004 2.11095 A59 1.69495 0.00017 0.00000 -0.01850 -0.01850 1.67644 A60 1.83250 -0.00076 0.00000 -0.00568 -0.00568 1.82681 A61 3.14385 0.00000 0.00000 0.05136 0.05136 3.19521 A62 3.05443 0.00006 0.00000 0.01338 0.01339 3.06781 D1 3.13656 0.00004 0.00000 0.01418 0.01418 -3.13245 D2 -1.07376 0.00007 0.00000 0.01440 0.01440 -1.05936 D3 1.06402 -0.00001 0.00000 0.01420 0.01420 1.07822 D4 -0.00098 0.00007 0.00000 -0.01677 -0.01677 -0.01776 D5 3.13974 0.00004 0.00000 -0.01614 -0.01614 3.12360 D6 -3.13684 -0.00002 0.00000 0.00161 0.00161 -3.13523 D7 0.00662 -0.00001 0.00000 0.00256 0.00256 0.00919 D8 0.00565 0.00001 0.00000 0.00096 0.00096 0.00661 D9 -3.13407 0.00002 0.00000 0.00191 0.00191 -3.13216 D10 3.14068 0.00004 0.00000 -0.00168 -0.00168 3.13901 D11 -0.00087 0.00002 0.00000 -0.00232 -0.00232 -0.00318 D12 -0.00173 0.00002 0.00000 -0.00108 -0.00108 -0.00281 D13 3.13990 -0.00001 0.00000 -0.00172 -0.00172 3.13818 D14 -0.00276 0.00000 0.00000 0.00163 0.00163 -0.00114 D15 -3.13480 0.00004 0.00000 0.00414 0.00414 -3.13066 D16 3.13700 -0.00001 0.00000 0.00069 0.00069 3.13768 D17 0.00496 0.00003 0.00000 0.00320 0.00320 0.00816 D18 3.12517 -0.00003 0.00000 -0.00267 -0.00267 3.12250 D19 -0.00396 -0.00004 0.00000 -0.00393 -0.00393 -0.00789 D20 -0.02615 -0.00007 0.00000 -0.00523 -0.00523 -0.03138 D21 3.12790 -0.00008 0.00000 -0.00649 -0.00649 3.12141 D22 -0.39475 -0.00004 0.00000 -0.01852 -0.01852 -0.41327 D23 3.13661 0.00002 0.00000 -0.01351 -0.01351 3.12310 D24 1.66125 0.00007 0.00000 -0.00658 -0.00657 1.65467 D25 2.73419 -0.00004 0.00000 -0.01726 -0.01726 2.71693 D26 -0.01763 0.00002 0.00000 -0.01224 -0.01225 -0.02988 D27 -1.49299 0.00007 0.00000 -0.00532 -0.00531 -1.49831 D28 0.00799 0.00006 0.00000 0.00381 0.00380 0.01179 D29 -3.13570 0.00004 0.00000 0.00349 0.00349 -3.13221 D30 -3.12176 0.00007 0.00000 0.00264 0.00264 -3.11912 D31 0.01774 0.00005 0.00000 0.00233 0.00233 0.02007 D32 -2.99616 0.00019 0.00000 -0.00545 -0.00546 -3.00163 D33 0.24459 0.00008 0.00000 -0.01823 -0.01824 0.22635 D34 -1.30687 0.00014 0.00000 -0.02156 -0.02156 -1.32843 D35 -0.25877 -0.00006 0.00000 -0.01119 -0.01119 -0.26996 D36 2.98199 -0.00016 0.00000 -0.02397 -0.02397 2.95802 D37 1.43052 -0.00011 0.00000 -0.02730 -0.02729 1.40324 D38 1.35617 -0.00004 0.00000 -0.02907 -0.02907 1.32710 D39 -1.68626 -0.00015 0.00000 -0.04185 -0.04185 -1.72810 D40 3.04546 -0.00009 0.00000 -0.04518 -0.04516 3.00030 D41 -2.94371 -0.00005 0.00000 0.22776 0.22768 -2.71603 D42 -0.69697 -0.00003 0.00000 0.23292 0.23293 -0.46404 D43 1.35335 0.00040 0.00000 0.23031 0.23039 1.58373 D44 -0.01033 -0.00004 0.00000 -0.00906 -0.00906 -0.01939 D45 3.13615 -0.00007 0.00000 -0.00908 -0.00908 3.12707 D46 3.03492 0.00009 0.00000 0.00340 0.00339 3.03831 D47 -0.10179 0.00006 0.00000 0.00337 0.00337 -0.09842 D48 -1.66561 0.00017 0.00000 0.02267 0.02268 -1.64293 D49 1.48087 0.00014 0.00000 0.02265 0.02266 1.50353 D50 -2.54118 0.00002 0.00000 0.37380 0.37358 -2.16760 D51 -0.34531 0.00018 0.00000 0.36938 0.36956 0.02426 D52 1.66976 -0.00016 0.00000 0.37160 0.37165 2.04140 D53 3.13654 -0.00005 0.00000 -0.00251 -0.00251 3.13403 D54 -0.01513 -0.00001 0.00000 -0.00424 -0.00424 -0.01936 D55 -0.00981 -0.00002 0.00000 -0.00248 -0.00248 -0.01230 D56 3.12171 0.00002 0.00000 -0.00421 -0.00421 3.11749 D57 -3.13723 0.00003 0.00000 0.00204 0.00204 -3.13520 D58 0.00301 0.00002 0.00000 0.00100 0.00100 0.00401 D59 0.00891 0.00000 0.00000 0.00202 0.00202 0.01093 D60 -3.13404 -0.00001 0.00000 0.00098 0.00098 -3.13305 D61 0.00445 0.00001 0.00000 0.00138 0.00138 0.00583 D62 3.13858 0.00003 0.00000 0.00053 0.00053 3.13911 D63 -3.12718 -0.00003 0.00000 0.00310 0.00310 -3.12408 D64 0.00695 -0.00002 0.00000 0.00224 0.00224 0.00919 D65 0.00232 0.00001 0.00000 0.00030 0.00030 0.00261 D66 3.13800 0.00002 0.00000 0.00022 0.00022 3.13822 D67 -3.13191 -0.00001 0.00000 0.00114 0.00114 -3.13077 D68 0.00378 0.00001 0.00000 0.00106 0.00106 0.00484 D69 -0.00323 -0.00002 0.00000 -0.00076 -0.00076 -0.00399 D70 3.13675 0.00000 0.00000 -0.00024 -0.00024 3.13650 D71 -3.13892 -0.00003 0.00000 -0.00068 -0.00068 -3.13961 D72 0.00105 -0.00001 0.00000 -0.00016 -0.00016 0.00088 D73 -3.13822 0.00005 0.00000 -0.00120 -0.00120 -3.13942 D74 0.00516 -0.00007 0.00000 -0.00237 -0.00237 0.00279 D75 -0.00252 0.00006 0.00000 -0.00127 -0.00127 -0.00380 D76 3.14086 -0.00006 0.00000 -0.00244 -0.00244 3.13842 D77 -0.00261 0.00001 0.00000 -0.00045 -0.00045 -0.00306 D78 3.14034 0.00002 0.00000 0.00059 0.00059 3.14093 D79 3.14062 -0.00001 0.00000 -0.00097 -0.00097 3.13965 D80 0.00039 0.00000 0.00000 0.00007 0.00007 0.00046 D81 -0.00525 -0.00005 0.00000 -0.00137 -0.00137 -0.00662 D82 3.13630 -0.00003 0.00000 -0.00072 -0.00072 3.13558 D83 3.13844 -0.00003 0.00000 -0.00106 -0.00106 3.13738 D84 -0.00320 -0.00000 0.00000 -0.00040 -0.00040 -0.00360 Item Value Threshold Converged? Maximum Force 0.003509 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.667463 0.001800 NO RMS Displacement 0.072742 0.001200 NO Predicted change in Energy=-1.512764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.078933 -0.908139 -0.298524 2 8 0 -6.353462 0.041440 0.481754 3 6 0 -5.007364 0.132275 0.304985 4 6 0 -4.269644 -0.658424 -0.580176 5 6 0 -2.893460 -0.486640 -0.676242 6 6 0 -2.213621 0.464239 0.092250 7 6 0 -0.763035 0.661609 0.038662 8 6 0 0.125812 -0.311184 -0.372187 9 6 0 1.549008 -0.220015 -0.287701 10 6 0 2.238591 0.916502 0.219851 11 6 0 3.610079 0.955287 0.289929 12 6 0 4.366122 -0.141753 -0.152057 13 6 0 3.722116 -1.276955 -0.668419 14 6 0 2.350604 -1.307517 -0.733147 15 1 0 1.859170 -2.186668 -1.133445 16 1 0 4.312134 -2.114910 -1.010716 17 7 0 5.786492 -0.101604 -0.084008 18 8 0 6.437999 -1.084830 -0.483653 19 8 0 6.341839 0.914335 0.373586 20 1 0 4.117238 1.827770 0.676190 21 1 0 1.677874 1.780270 0.551097 22 1 0 -0.258477 -1.194283 -0.871449 23 1 0 -0.399519 1.448803 0.682316 24 6 0 -2.978928 1.253778 0.965923 25 6 0 -4.348273 1.093746 1.078062 26 1 0 -4.926656 1.705403 1.759817 27 1 0 -2.483174 2.006086 1.569126 28 1 0 -2.348659 -1.106002 -1.377883 29 1 0 -4.752992 -1.403196 -1.196415 30 1 0 -8.119621 -0.800833 -0.002749 31 1 0 -6.979796 -0.699003 -1.366353 32 1 0 -6.744614 -1.927492 -0.090791 33 8 0 -0.799246 2.305419 -1.442391 34 1 0 0.095368 2.164507 -1.772537 35 1 0 -0.133379 -1.388165 1.681195 36 8 0 -0.184047 -1.896576 2.508153 37 1 0 0.726183 -1.950199 2.817568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427180 0.000000 3 C 2.395430 1.360691 0.000000 4 C 2.834394 2.441271 1.397478 0.000000 5 C 4.223567 3.686657 2.411317 1.390188 0.000000 6 C 5.070245 4.179564 2.821427 2.437162 1.398903 7 C 6.516777 5.642147 4.285493 3.797599 2.523544 8 C 7.229809 6.544812 5.196606 4.414054 3.039612 9 C 8.655345 7.944146 6.592526 5.842471 4.467391 10 C 9.508642 8.640469 7.288766 6.743705 5.395344 11 C 10.866168 10.007201 8.656667 8.090191 6.731171 12 C 11.471621 10.739868 9.388621 8.661795 7.286648 13 C 10.813673 10.226355 8.895913 8.016147 6.662620 14 C 9.447993 8.891369 7.569042 6.653751 5.308228 15 H 9.067603 8.661447 7.388901 6.340663 5.068198 16 H 11.476930 10.983272 9.676464 8.715139 7.394845 17 N 12.892466 12.153972 10.803395 10.083755 8.708649 18 O 13.519354 12.877188 11.536880 10.716565 9.352596 19 O 13.560615 12.725735 11.376323 10.769718 9.399767 20 H 11.566742 10.623764 9.288211 8.837387 7.505695 21 H 9.199515 8.217707 6.889765 6.526866 5.248079 22 H 6.850456 6.364512 5.069090 4.057271 2.735325 23 H 7.150650 6.121302 4.807063 4.583903 3.436766 24 C 4.804452 3.618241 2.410220 2.777209 2.394382 25 C 3.655002 2.341734 1.398741 2.413718 2.773388 26 H 3.962281 2.537321 2.144245 3.390415 3.856595 27 H 5.753419 4.474522 3.388326 3.861424 3.379896 28 H 4.855889 4.562162 3.381432 2.127639 1.082921 29 H 2.541907 2.732165 2.162539 1.080769 2.137409 30 H 1.087211 2.015808 3.263669 3.895641 5.278737 31 H 1.092622 2.087114 2.715673 2.822170 4.149637 32 H 1.092704 2.087462 2.723475 2.824093 4.153335 33 O 7.146318 6.298989 5.048181 4.644507 3.573277 34 H 7.942573 7.153786 5.872302 5.333292 4.142890 35 H 7.238124 6.493987 5.287856 4.770221 3.740094 36 O 7.509587 6.776716 5.677550 5.269051 4.412393 37 H 8.468516 7.716478 6.597221 6.178320 5.239325 6 7 8 9 10 6 C 0.000000 7 C 1.464933 0.000000 8 C 2.507974 1.380280 0.000000 9 C 3.843169 2.495860 1.428613 0.000000 10 C 4.476942 3.017872 2.514270 1.422956 0.000000 11 C 5.847708 4.390160 3.765961 2.441926 1.373825 12 C 6.612105 5.195191 4.249398 2.821463 2.405121 13 C 6.232443 4.937061 3.735488 2.446317 2.793049 14 C 4.965133 3.764026 2.464278 1.422546 2.422191 15 H 5.011713 4.045056 2.664861 2.163147 3.406616 16 H 7.103100 5.879421 4.602873 3.427571 3.873413 17 N 8.022036 6.594986 5.671884 4.244029 3.703576 18 O 8.808053 7.428172 6.360397 4.968755 4.704814 19 O 8.571910 7.117252 6.379425 4.969434 4.106128 20 H 6.502306 5.058007 4.648193 3.423203 2.137282 21 H 4.133548 2.733501 2.763246 2.172862 1.081768 22 H 2.738978 2.127726 1.084807 2.134705 3.446984 23 H 2.146744 1.079865 2.117902 2.742745 2.730722 24 C 1.404411 2.473997 3.725461 4.924007 5.281371 25 C 2.434100 3.757796 4.908614 6.194288 6.644901 26 H 3.417869 4.624676 5.842902 7.059306 7.371202 27 H 2.152003 2.666237 3.993150 4.966068 5.030189 28 H 2.155268 2.765005 2.786784 4.143100 5.261761 29 H 3.405345 4.659249 5.067009 6.476179 7.501269 30 H 6.040717 7.500654 8.268217 9.690250 10.501968 31 H 5.118307 6.517166 7.185293 8.610076 9.492341 32 H 5.126770 6.519163 7.063596 8.469853 9.427765 33 O 2.783078 2.212903 2.974505 3.636678 3.731031 34 H 3.420493 2.505194 2.844460 3.162871 3.181278 35 H 3.206798 2.701103 2.333120 2.841048 3.615696 36 O 3.940711 3.602489 3.302400 3.692037 4.361067 37 H 4.679670 4.094097 3.636118 3.648735 4.153731 11 12 13 14 15 11 C 0.000000 12 C 1.403727 0.000000 13 C 2.431849 1.403587 0.000000 14 C 2.784465 2.399788 1.373379 0.000000 15 H 3.868276 3.380770 2.124711 1.083814 0.000000 16 H 3.407443 2.152570 1.080489 2.139283 2.457081 17 N 2.448187 1.422566 2.446351 3.698775 4.568661 18 O 3.571783 2.300440 2.728932 4.101053 4.754150 19 O 2.733348 2.301104 3.570780 4.700154 5.655235 20 H 1.080572 2.151037 3.406379 3.864875 4.948673 21 H 2.117125 3.378649 3.874631 3.411198 4.313600 22 H 4.575498 4.797109 3.986625 2.615196 2.353274 23 H 4.058867 5.092876 5.122707 4.142948 4.649228 24 C 6.630315 7.559573 7.347086 6.152315 6.296920 25 C 7.998480 8.887087 8.590786 7.343125 7.360994 26 H 8.694774 9.665556 9.465308 8.261421 8.340661 27 H 6.314131 7.381635 7.368215 6.296494 6.613549 28 H 6.522045 6.893526 6.114481 4.747564 4.351254 29 H 8.815476 9.264997 8.492478 7.119329 6.658715 30 H 11.864041 12.504017 11.869985 10.507893 10.137815 31 H 10.845524 11.424311 10.740208 9.371638 8.966310 32 H 10.755232 11.253491 10.502823 9.138926 8.670605 33 O 4.926046 5.859576 5.820236 4.845398 5.228907 34 H 4.250784 5.117043 5.120160 4.268649 4.738371 35 H 4.630429 5.015961 4.516403 3.464928 3.539782 36 O 5.239183 5.555192 5.072736 4.156618 4.185706 37 H 4.811202 5.033716 4.645532 3.957191 4.117048 16 17 18 19 20 16 H 0.000000 17 N 2.661939 0.000000 18 O 2.420363 1.245356 0.000000 19 O 3.900297 1.244963 2.177330 0.000000 20 H 4.292827 2.662103 3.900565 2.423795 0.000000 21 H 4.954897 4.563502 5.651397 4.746991 2.443031 22 H 4.664487 6.193195 6.708588 7.039926 5.538491 23 H 6.145412 6.423220 7.384472 6.769556 4.532632 24 C 8.271321 8.931517 9.810650 9.345736 7.125236 25 C 9.468955 10.270965 11.114351 10.714802 8.506772 26 H 10.374290 11.019824 11.915282 11.380967 9.109404 27 H 8.355502 8.692674 9.662038 8.972296 6.662925 28 H 6.746768 8.298410 8.832069 9.092533 7.391486 29 H 9.094919 10.677655 11.218185 11.442515 9.624281 30 H 12.541584 13.923918 14.568329 14.567678 12.534402 31 H 11.385910 12.844431 13.452332 13.531304 11.562903 32 H 11.096534 12.663432 13.215358 13.399510 11.518250 33 O 6.771400 7.142192 8.049265 7.498532 5.374789 34 H 6.055980 6.354154 7.242125 6.722140 4.720709 35 H 5.247583 6.309997 6.925430 6.995699 5.424023 36 O 5.713647 6.751931 7.311725 7.419218 5.977282 37 H 5.248040 6.119083 6.653702 6.761227 5.509791 21 22 23 24 25 21 H 0.000000 22 H 3.823750 0.000000 23 H 2.107760 3.069200 0.000000 24 C 4.704793 4.095094 2.602271 0.000000 25 C 6.087976 5.075638 3.984386 1.383218 0.000000 26 H 6.714643 6.092918 4.660667 2.151251 1.083256 27 H 4.289720 4.598701 2.332083 1.084248 2.133566 28 H 5.316437 2.152470 3.817145 3.385148 3.856035 29 H 7.385411 4.511088 5.533196 3.857787 3.401729 30 H 10.146908 7.918777 8.070325 5.620185 4.356678 31 H 9.207532 6.757689 7.218736 5.025913 4.014227 32 H 9.224848 6.573963 7.228920 5.041578 4.029459 33 O 3.222716 3.586965 2.325501 3.414226 4.518454 34 H 2.837470 3.495517 2.604506 4.216620 5.386872 35 H 3.820568 2.563052 3.019434 3.948243 4.928385 36 O 4.562457 3.452603 3.817286 4.484926 5.322402 37 H 4.467550 3.892276 4.168899 5.236592 6.167786 26 27 28 29 30 26 H 0.000000 27 H 2.469287 0.000000 28 H 4.939153 4.288129 0.000000 29 H 4.293351 4.942014 2.429419 0.000000 30 H 4.425255 6.489924 5.940381 3.622412 0.000000 31 H 4.446289 6.012832 4.649001 2.341670 1.780164 32 H 4.464039 6.032266 4.653586 2.337487 1.779819 33 O 5.258296 3.463301 3.747350 5.426458 8.081414 34 H 6.157031 4.223824 4.101860 6.047068 8.911309 35 H 5.705423 4.129775 3.787484 5.442581 8.182951 36 O 6.002216 4.625855 4.517945 5.902754 8.395154 37 H 6.814459 5.245071 5.269642 6.814150 9.355399 31 32 33 34 35 31 H 0.000000 32 H 1.786492 0.000000 33 O 6.872520 7.422382 0.000000 34 H 7.643469 8.146047 0.963943 0.000000 35 H 7.525684 6.865802 4.882902 4.960047 0.000000 36 O 7.913797 7.056663 5.800175 5.907180 0.972064 37 H 8.857358 8.016974 6.211640 6.196595 1.531689 36 37 36 O 0.000000 37 H 0.962877 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.991844 -0.862035 -0.709256 2 8 0 -6.297984 -0.087042 0.267875 3 6 0 -4.949210 0.048108 0.149448 4 6 0 -4.179889 -0.538989 -0.858721 5 6 0 -2.804061 -0.340916 -0.880817 6 6 0 -2.155542 0.437423 0.083828 7 6 0 -0.706714 0.652392 0.110519 8 6 0 0.204324 -0.208963 -0.466759 9 6 0 1.623729 -0.126428 -0.327423 10 6 0 2.286042 0.887132 0.420134 11 6 0 3.654783 0.920962 0.533274 12 6 0 4.435420 -0.056614 -0.103436 13 6 0 3.818866 -1.066742 -0.858126 14 6 0 2.449865 -1.093619 -0.964351 15 1 0 1.979698 -1.875770 -1.549017 16 1 0 4.427781 -1.812391 -1.348724 17 7 0 5.853056 -0.020669 0.009303 18 8 0 6.526703 -0.896300 -0.565484 19 8 0 6.383955 0.884105 0.679724 20 1 0 4.141100 1.699579 1.103262 21 1 0 1.706360 1.660529 0.905982 22 1 0 -0.156253 -0.973908 -1.146206 23 1 0 -0.369234 1.293737 0.911077 24 6 0 -2.952143 1.025532 1.079784 25 6 0 -4.321679 0.835721 1.120193 26 1 0 -4.924433 1.290430 1.896962 27 1 0 -2.481034 1.642003 1.837156 28 1 0 -2.234289 -0.799344 -1.679517 29 1 0 -4.638372 -1.145321 -1.626976 30 1 0 -8.040783 -0.825350 -0.425691 31 1 0 -6.869124 -0.437868 -1.708679 32 1 0 -6.649755 -1.899804 -0.705598 33 8 0 -0.727431 2.564406 -1.003354 34 1 0 0.176766 2.500781 -1.331327 35 1 0 -0.091574 -1.685621 1.315199 36 8 0 -0.156092 -2.353007 2.019004 37 1 0 0.746855 -2.462087 2.335106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8977529 0.0964810 0.0939540 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.5082584355 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.08D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.80D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 -0.000111 0.000088 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= 27000000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 2495 488. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2775 2023. Error on total polarization charges = 0.02506 SCF Done: E(RB3LYP) = -1012.42261622 A.U. after 15 cycles NFock= 15 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 -0.000571933 -0.000539476 -0.000229105 2 8 -0.000677866 0.000521032 0.000265743 3 6 0.001140352 0.000043283 -0.000000791 4 6 0.000060222 0.000034070 -0.000082283 5 6 0.000322756 0.000070325 0.000098306 6 6 -0.000338190 0.000469517 0.000273220 7 6 -0.000623255 0.000993780 0.000623047 8 6 0.001730222 -0.001436263 -0.000498878 9 6 -0.000300540 -0.000100202 0.000066580 10 6 -0.000161051 -0.000115904 -0.000070905 11 6 0.000141142 0.000008372 0.000013381 12 6 -0.000358220 -0.000252169 -0.000110805 13 6 -0.000022941 0.000026372 -0.000004159 14 6 -0.000194059 0.000145043 0.000049420 15 1 -0.000009136 -0.000004332 0.000005250 16 1 -0.000026271 0.000024954 0.000004102 17 7 -0.000117919 -0.000156557 -0.000081198 18 8 0.000149460 0.000274698 0.000131018 19 8 0.000241371 0.000069950 0.000062733 20 1 0.000040440 -0.000001859 0.000016061 21 1 0.000176235 -0.000076037 0.000038026 22 1 0.000103482 -0.000021326 -0.000201103 23 1 -0.000481552 -0.000109261 -0.000137863 24 6 -0.000099856 -0.000013985 -0.000229397 25 6 0.000059405 0.000028133 0.000155240 26 1 -0.000014737 -0.000014519 0.000012257 27 1 -0.000092657 -0.000002104 0.000026652 28 1 -0.000111375 -0.000018875 -0.000027773 29 1 0.000036053 0.000007304 0.000003470 30 1 -0.000034498 -0.000029541 -0.000028622 31 1 0.000004750 0.000022478 -0.000013256 32 1 0.000032855 -0.000000839 -0.000000236 33 8 -0.001372469 0.000177990 0.000421110 34 1 0.001289858 -0.000156676 -0.000486090 35 1 0.000336916 0.000227570 0.000043638 36 8 -0.001798487 -0.000030334 -0.000471552 37 1 0.001541493 -0.000064613 0.000364759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798487 RMS 0.000441939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002156683 RMS 0.000275849 Search for a saddle point. Step number 88 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 62 63 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 --- -0.06061 -0.00040 0.00036 0.00234 0.00321 Eigenvalues --- 0.00377 0.00518 0.00611 0.00929 0.01026 Eigenvalues --- 0.01153 0.01371 0.01459 0.01528 0.01618 Eigenvalues --- 0.01705 0.01721 0.01743 0.01858 0.02010 Eigenvalues --- 0.02074 0.02112 0.02211 0.02307 0.02356 Eigenvalues --- 0.02487 0.02602 0.02682 0.02709 0.02725 Eigenvalues --- 0.02849 0.03373 0.03771 0.04612 0.06243 Eigenvalues --- 0.07082 0.07747 0.08412 0.08494 0.09992 Eigenvalues --- 0.10329 0.10444 0.10766 0.11114 0.11232 Eigenvalues --- 0.11446 0.11599 0.11781 0.12007 0.12603 Eigenvalues --- 0.13132 0.14064 0.14810 0.15473 0.15643 Eigenvalues --- 0.16289 0.16758 0.17095 0.17278 0.18012 Eigenvalues --- 0.18843 0.19199 0.19341 0.19842 0.21587 Eigenvalues --- 0.23074 0.23885 0.26797 0.27593 0.27885 Eigenvalues --- 0.28997 0.29786 0.29987 0.32212 0.33031 Eigenvalues --- 0.33195 0.33483 0.33747 0.33872 0.33943 Eigenvalues --- 0.34663 0.34749 0.34875 0.35111 0.35207 Eigenvalues --- 0.35769 0.35996 0.36084 0.36706 0.38115 Eigenvalues --- 0.39053 0.39700 0.41100 0.41525 0.42427 Eigenvalues --- 0.42972 0.43214 0.43522 0.43688 0.45035 Eigenvalues --- 0.45915 0.47333 0.48161 0.48760 0.54378 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84631 -0.19462 -0.18271 0.14790 0.12598 D36 R14 D23 D24 R19 1 0.12147 -0.11632 -0.11138 0.10607 0.10522 RFO step: Lambda0=1.527681913D-06 Lambda=-4.20977081D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04792828 RMS(Int)= 0.02215854 Iteration 2 RMS(Cart)= 0.02163802 RMS(Int)= 0.00183416 Iteration 3 RMS(Cart)= 0.00184474 RMS(Int)= 0.00001009 Iteration 4 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000920 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69698 0.00081 0.00000 0.00585 0.00585 2.70283 R2 2.05453 0.00002 0.00000 -0.00004 -0.00004 2.05450 R3 2.06476 0.00001 0.00000 -0.00012 -0.00012 2.06464 R4 2.06491 0.00002 0.00000 -0.00020 -0.00020 2.06471 R5 2.57133 0.00124 0.00000 0.00862 0.00862 2.57996 R6 2.64085 0.00008 0.00000 0.00002 0.00002 2.64087 R7 2.64324 0.00001 0.00000 -0.00074 -0.00074 2.64250 R8 2.62707 0.00001 0.00000 -0.00033 -0.00033 2.62675 R9 2.04236 -0.00002 0.00000 -0.00001 -0.00001 2.04235 R10 2.64354 -0.00016 0.00000 -0.00024 -0.00024 2.64330 R11 2.04642 -0.00003 0.00000 -0.00027 -0.00027 2.04615 R12 2.76832 0.00022 0.00000 0.00063 0.00063 2.76895 R13 2.65395 0.00004 0.00000 -0.00056 -0.00056 2.65339 R14 2.60835 0.00216 0.00000 0.01001 0.01001 2.61837 R15 2.04065 -0.00032 0.00000 -0.00305 -0.00305 2.03760 R16 4.18178 0.00006 0.00000 0.02459 0.02459 4.20637 R17 2.69969 -0.00044 0.00000 -0.00447 -0.00447 2.69522 R18 2.04999 0.00007 0.00000 -0.00018 -0.00018 2.04981 R19 4.40896 -0.00013 0.00000 -0.01415 -0.01415 4.39481 R20 2.68900 -0.00010 0.00000 -0.00115 -0.00115 2.68785 R21 2.68822 -0.00018 0.00000 -0.00091 -0.00091 2.68731 R22 2.59615 -0.00001 0.00000 0.00018 0.00018 2.59633 R23 2.04425 -0.00014 0.00000 -0.00117 -0.00117 2.04307 R24 2.65266 -0.00015 0.00000 -0.00082 -0.00082 2.65184 R25 2.04198 0.00003 0.00000 0.00005 0.00005 2.04203 R26 2.65239 -0.00003 0.00000 -0.00091 -0.00091 2.65149 R27 2.68826 0.00028 0.00000 0.00370 0.00370 2.69196 R28 2.59531 0.00006 0.00000 0.00063 0.00063 2.59594 R29 2.04183 -0.00004 0.00000 -0.00022 -0.00022 2.04161 R30 2.04811 0.00000 0.00000 0.00003 0.00003 2.04814 R31 2.35338 -0.00018 0.00000 -0.00151 -0.00151 2.35187 R32 2.35264 0.00019 0.00000 0.00082 0.00082 2.35346 R33 2.61390 -0.00004 0.00000 0.00028 0.00028 2.61419 R34 2.04893 -0.00003 0.00000 -0.00016 -0.00016 2.04877 R35 2.04706 0.00001 0.00000 -0.00006 -0.00006 2.04699 R36 1.82159 0.00138 0.00000 0.00672 0.00672 1.82831 R37 1.83694 -0.00003 0.00000 -0.00039 -0.00039 1.83654 R38 1.81957 0.00158 0.00000 0.00801 0.00801 1.82759 A1 1.84644 0.00009 0.00000 -0.00052 -0.00052 1.84592 A2 1.93997 -0.00003 0.00000 -0.00042 -0.00042 1.93955 A3 1.94038 -0.00005 0.00000 -0.00205 -0.00205 1.93832 A4 1.91117 -0.00001 0.00000 0.00038 0.00038 1.91155 A5 1.91051 -0.00000 0.00000 0.00171 0.00170 1.91222 A6 1.91409 0.00000 0.00000 0.00093 0.00092 1.91502 A7 2.06720 0.00041 0.00000 0.00044 0.00044 2.06764 A8 2.17335 0.00013 0.00000 0.00016 0.00015 2.17350 A9 2.02666 -0.00007 0.00000 -0.00084 -0.00085 2.02581 A10 2.08318 -0.00006 0.00000 0.00069 0.00068 2.08386 A11 2.09028 0.00005 0.00000 -0.00023 -0.00023 2.09005 A12 2.11177 0.00001 0.00000 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2.08052 A50 2.07683 0.00032 0.00000 0.00324 0.00324 2.08007 A51 2.07830 0.00005 0.00000 -0.00035 -0.00035 2.07795 A52 2.12806 -0.00036 0.00000 -0.00289 -0.00290 2.12516 A53 2.12334 0.00008 0.00000 0.00053 0.00052 2.12387 A54 2.07945 0.00006 0.00000 0.00096 0.00096 2.08041 A55 2.08039 -0.00013 0.00000 -0.00150 -0.00150 2.07889 A56 2.09578 -0.00003 0.00000 -0.00087 -0.00087 2.09491 A57 2.07645 -0.00000 0.00000 0.00047 0.00047 2.07692 A58 2.11095 0.00003 0.00000 0.00040 0.00040 2.11136 A59 1.67644 0.00008 0.00000 -0.02148 -0.02148 1.65496 A60 1.82681 -0.00027 0.00000 -0.00547 -0.00547 1.82134 A61 3.19521 -0.00021 0.00000 -0.04697 -0.04697 3.14823 A62 3.06781 -0.00019 0.00000 0.02106 0.02106 3.08887 D1 -3.13245 -0.00002 0.00000 -0.03078 -0.03078 3.11996 D2 -1.05936 0.00001 0.00000 -0.03085 -0.03085 -1.09022 D3 1.07822 -0.00004 0.00000 -0.03141 -0.03141 1.04681 D4 -0.01776 0.00016 0.00000 0.04988 0.04988 0.03212 D5 3.12360 0.00016 0.00000 0.04466 0.04467 -3.11492 D6 -3.13523 0.00000 0.00000 -0.00428 -0.00428 -3.13951 D7 0.00919 -0.00001 0.00000 -0.00312 -0.00312 0.00607 D8 0.00661 0.00001 0.00000 0.00109 0.00109 0.00770 D9 -3.13216 -0.00000 0.00000 0.00225 0.00225 -3.12991 D10 3.13901 0.00001 0.00000 0.00497 0.00497 -3.13921 D11 -0.00318 0.00001 0.00000 0.00524 0.00523 0.00205 D12 -0.00281 0.00000 0.00000 0.00004 0.00004 -0.00277 D13 3.13818 0.00001 0.00000 0.00031 0.00031 3.13849 D14 -0.00114 0.00000 0.00000 0.00013 0.00013 -0.00101 D15 -3.13066 -0.00001 0.00000 0.00281 0.00281 -3.12785 D16 3.13768 0.00001 0.00000 -0.00101 -0.00101 3.13667 D17 0.00816 0.00000 0.00000 0.00167 0.00167 0.00983 D18 3.12250 -0.00003 0.00000 -0.00449 -0.00448 3.11802 D19 -0.00789 -0.00002 0.00000 -0.00239 -0.00239 -0.01028 D20 -0.03138 -0.00003 0.00000 -0.00725 -0.00725 -0.03863 D21 3.12141 -0.00001 0.00000 -0.00515 -0.00516 3.11626 D22 -0.41327 0.00011 0.00000 0.00176 0.00174 -0.41154 D23 3.12310 -0.00001 0.00000 -0.00967 -0.00965 3.11345 D24 1.65467 0.00008 0.00000 -0.00137 -0.00137 1.65330 D25 2.71693 0.00009 0.00000 -0.00040 -0.00042 2.71651 D26 -0.02988 -0.00003 0.00000 -0.01183 -0.01180 -0.04169 D27 -1.49831 0.00006 0.00000 -0.00352 -0.00353 -1.50183 D28 0.01179 0.00003 0.00000 0.00356 0.00356 0.01535 D29 -3.13221 -0.00000 0.00000 -0.00002 -0.00002 -3.13223 D30 -3.11912 0.00005 0.00000 0.00560 0.00561 -3.11351 D31 0.02007 0.00001 0.00000 0.00203 0.00203 0.02210 D32 -3.00163 0.00005 0.00000 0.00683 0.00680 -2.99482 D33 0.22635 0.00008 0.00000 -0.00381 -0.00383 0.22252 D34 -1.32843 -0.00003 0.00000 0.00395 0.00395 -1.32448 D35 -0.26996 0.00005 0.00000 0.01577 0.01578 -0.25418 D36 2.95802 0.00007 0.00000 0.00513 0.00514 2.96316 D37 1.40324 -0.00004 0.00000 0.01289 0.01292 1.41616 D38 1.32710 0.00014 0.00000 0.00634 0.00632 1.33342 D39 -1.72810 0.00016 0.00000 -0.00430 -0.00432 -1.73242 D40 3.00030 0.00005 0.00000 0.00346 0.00346 3.00376 D41 -2.71603 -0.00023 0.00000 0.22493 0.22492 -2.49111 D42 -0.46404 -0.00000 0.00000 0.22716 0.22715 -0.23690 D43 1.58373 0.00020 0.00000 0.23216 0.23219 1.81592 D44 -0.01939 0.00005 0.00000 -0.00619 -0.00620 -0.02559 D45 3.12707 0.00005 0.00000 -0.00665 -0.00666 3.12040 D46 3.03831 0.00004 0.00000 0.00407 0.00407 3.04237 D47 -0.09842 0.00003 0.00000 0.00361 0.00360 -0.09481 D48 -1.64293 0.00007 0.00000 -0.02351 -0.02349 -1.66642 D49 1.50353 0.00006 0.00000 -0.02397 -0.02396 1.47957 D50 -2.16760 -0.00011 0.00000 -0.36629 -0.36631 -2.53392 D51 0.02426 0.00009 0.00000 -0.36399 -0.36402 -0.33976 D52 2.04140 -0.00009 0.00000 -0.36480 -0.36475 1.67665 D53 3.13403 -0.00000 0.00000 -0.00271 -0.00271 3.13132 D54 -0.01936 0.00003 0.00000 -0.00041 -0.00041 -0.01977 D55 -0.01230 0.00000 0.00000 -0.00227 -0.00227 -0.01457 D56 3.11749 0.00003 0.00000 0.00003 0.00004 3.11753 D57 -3.13520 -0.00001 0.00000 0.00062 0.00062 -3.13457 D58 0.00401 -0.00000 0.00000 0.00087 0.00087 0.00487 D59 0.01093 -0.00002 0.00000 0.00019 0.00019 0.01112 D60 -3.13305 -0.00000 0.00000 0.00043 0.00043 -3.13262 D61 0.00583 0.00001 0.00000 0.00278 0.00278 0.00861 D62 3.13911 0.00001 0.00000 0.00202 0.00202 3.14113 D63 -3.12408 -0.00002 0.00000 0.00047 0.00048 -3.12361 D64 0.00919 -0.00002 0.00000 -0.00028 -0.00028 0.00891 D65 0.00261 -0.00001 0.00000 -0.00117 -0.00117 0.00144 D66 3.13822 -0.00000 0.00000 -0.00122 -0.00122 3.13701 D67 -3.13077 -0.00001 0.00000 -0.00043 -0.00043 -3.13120 D68 0.00484 -0.00000 0.00000 -0.00048 -0.00048 0.00436 D69 -0.00399 -0.00001 0.00000 -0.00087 -0.00087 -0.00486 D70 3.13650 0.00000 0.00000 -0.00047 -0.00047 3.13603 D71 -3.13961 -0.00001 0.00000 -0.00078 -0.00078 -3.14039 D72 0.00088 -0.00000 0.00000 -0.00039 -0.00038 0.00050 D73 -3.13942 -0.00000 0.00000 0.00866 0.00866 -3.13076 D74 0.00279 0.00001 0.00000 0.00439 0.00439 0.00719 D75 -0.00380 0.00000 0.00000 0.00860 0.00860 0.00480 D76 3.13842 0.00002 0.00000 0.00433 0.00433 -3.14044 D77 -0.00306 0.00002 0.00000 0.00134 0.00134 -0.00172 D78 3.14093 0.00001 0.00000 0.00109 0.00109 -3.14116 D79 3.13965 0.00001 0.00000 0.00094 0.00094 3.14059 D80 0.00046 -0.00000 0.00000 0.00069 0.00069 0.00115 D81 -0.00662 -0.00002 0.00000 -0.00244 -0.00244 -0.00906 D82 3.13558 -0.00003 0.00000 -0.00271 -0.00271 3.13287 D83 3.13738 0.00001 0.00000 0.00113 0.00113 3.13851 D84 -0.00360 0.00001 0.00000 0.00086 0.00086 -0.00274 Item Value Threshold Converged? Maximum Force 0.002157 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.584258 0.001800 NO RMS Displacement 0.065143 0.001200 NO Predicted change in Energy=-2.148050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.073519 -0.930188 -0.260230 2 8 0 -6.356621 0.065249 0.475198 3 6 0 -5.005597 0.156096 0.300850 4 6 0 -4.265502 -0.636564 -0.580586 5 6 0 -2.890001 -0.461013 -0.677134 6 6 0 -2.213419 0.495333 0.087200 7 6 0 -0.762086 0.689682 0.033675 8 6 0 0.131515 -0.288337 -0.372263 9 6 0 1.552064 -0.200949 -0.279610 10 6 0 2.244459 0.934973 0.223723 11 6 0 3.615702 0.965742 0.303747 12 6 0 4.367806 -0.138009 -0.126724 13 6 0 3.721634 -1.272575 -0.640465 14 6 0 2.350015 -1.295462 -0.712720 15 1 0 1.855963 -2.174524 -1.110017 16 1 0 4.308604 -2.115873 -0.974419 17 7 0 5.789511 -0.098068 -0.046521 18 8 0 6.447311 -1.077826 -0.441855 19 8 0 6.341029 0.919083 0.414183 20 1 0 4.126189 1.837047 0.688353 21 1 0 1.688776 1.804554 0.546100 22 1 0 -0.252827 -1.175370 -0.864256 23 1 0 -0.405957 1.487020 0.666168 24 6 0 -2.981728 1.288175 0.954750 25 6 0 -4.350577 1.123939 1.068711 26 1 0 -4.930927 1.736737 1.747710 27 1 0 -2.489501 2.044989 1.555048 28 1 0 -2.345592 -1.081071 -1.378245 29 1 0 -4.746584 -1.384917 -1.194248 30 1 0 -8.111630 -0.834921 0.048377 31 1 0 -6.995149 -0.757545 -1.336212 32 1 0 -6.711049 -1.932589 -0.020271 33 8 0 -0.789311 2.330858 -1.469823 34 1 0 0.012118 2.037154 -1.925349 35 1 0 -0.101800 -1.394287 1.660225 36 8 0 -0.188958 -1.900090 2.485496 37 1 0 0.695369 -2.259375 2.641055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430277 0.000000 3 C 2.402317 1.365254 0.000000 4 C 2.841444 2.445404 1.397490 0.000000 5 C 4.230338 3.690837 2.411021 1.390015 0.000000 6 C 5.076751 4.183496 2.820813 2.436837 1.398774 7 C 6.522619 5.646564 4.285264 3.796073 2.521383 8 C 7.234435 6.552795 5.200050 4.415701 3.041763 9 C 8.656376 7.949081 6.592976 5.841611 4.467393 10 C 9.515133 8.648597 7.292181 6.745089 5.396573 11 C 10.870698 10.014365 8.659234 8.090909 6.732156 12 C 11.469495 10.743229 9.387758 8.659593 7.285812 13 C 10.807273 10.227693 8.893353 8.012642 6.661358 14 C 9.441460 8.892030 7.565670 6.649561 5.306160 15 H 9.055725 8.658870 7.382637 6.333873 5.064354 16 H 11.465978 10.982063 9.671736 8.709693 7.392351 17 N 12.891689 12.158429 10.803686 10.083575 8.709956 18 O 13.522857 12.887525 11.543105 10.722795 9.360621 19 O 13.558199 12.726472 11.372815 10.766063 9.397210 20 H 11.575443 10.633627 9.293292 8.840217 7.508167 21 H 9.214489 8.231563 6.898709 6.533139 5.253027 22 H 6.851774 6.370995 5.071400 4.058613 2.738615 23 H 7.152447 6.121137 4.802240 4.578220 3.430710 24 C 4.810412 3.621522 2.409405 2.776680 2.393976 25 C 3.660592 2.344631 1.398350 2.413874 2.773685 26 H 3.966738 2.538851 2.144157 3.390621 3.856858 27 H 5.758484 4.476613 3.386985 3.860808 3.379805 28 H 4.860660 4.564828 3.380172 2.126005 1.082778 29 H 2.548293 2.735370 2.162667 1.080766 2.137266 30 H 1.087192 2.018053 3.270061 3.902261 5.285033 31 H 1.092559 2.089477 2.733684 2.834886 4.168279 32 H 1.092599 2.088651 2.715565 2.823887 4.146976 33 O 7.182535 6.317518 5.063787 4.656204 3.582708 34 H 7.860280 7.086034 5.802741 5.220650 4.027552 35 H 7.246268 6.531257 5.319662 4.788715 3.756103 36 O 7.475086 6.778195 5.674556 5.255052 4.401001 37 H 8.398798 7.734686 6.619068 6.133737 5.205705 6 7 8 9 10 6 C 0.000000 7 C 1.465266 0.000000 8 C 2.514748 1.385579 0.000000 9 C 3.846845 2.499332 1.426247 0.000000 10 C 4.481584 3.022514 2.513208 1.422348 0.000000 11 C 5.852079 4.394789 3.764208 2.441327 1.373921 12 C 6.615089 5.198711 4.246063 2.820592 2.404726 13 C 6.235371 4.940512 3.732239 2.446555 2.793231 14 C 4.967066 3.766042 2.460072 1.422065 2.421344 15 H 5.012119 4.045478 2.660020 2.162621 3.405696 16 H 7.105083 5.882116 4.598973 3.427565 3.873487 17 N 8.026014 6.599273 5.670558 4.245100 3.702378 18 O 8.818332 7.438119 6.365329 4.975810 4.707263 19 O 8.571176 7.116997 6.374514 4.966891 4.101027 20 H 6.507858 5.063623 4.647536 3.422938 2.137880 21 H 4.141470 2.740847 2.765618 2.173139 1.081148 22 H 2.745986 2.131677 1.084714 2.132824 3.445821 23 H 2.141394 1.078250 2.125819 2.752741 2.743212 24 C 1.404116 2.476567 3.733449 4.929139 5.288873 25 C 2.434328 3.759940 4.915290 6.197940 6.651632 26 H 3.418074 4.627470 5.850089 7.063557 7.379128 27 H 2.152262 2.671216 4.003581 4.974380 5.041323 28 H 2.156397 2.763436 2.788635 4.144072 5.263012 29 H 3.405052 4.657037 5.066952 6.473895 7.501148 30 H 6.046485 7.506026 8.271948 9.690019 10.507704 31 H 5.144001 6.543862 7.206850 8.630240 9.521993 32 H 5.112244 6.501491 7.046144 8.446589 9.406570 33 O 2.796705 2.225917 2.985421 3.648108 3.744376 34 H 3.373512 2.500570 2.798971 3.176318 3.288869 35 H 3.240988 2.724806 2.325633 2.814654 3.604708 36 O 3.948204 3.612039 3.296550 3.682940 4.367461 37 H 4.750961 4.197564 3.644586 3.674415 4.295001 11 12 13 14 15 11 C 0.000000 12 C 1.403293 0.000000 13 C 2.431630 1.403107 0.000000 14 C 2.783561 2.398869 1.373712 0.000000 15 H 3.867387 3.379884 2.124787 1.083828 0.000000 16 H 3.407370 2.152682 1.080375 2.139540 2.457087 17 N 2.445369 1.424526 2.451195 3.702393 4.573347 18 O 3.570729 2.303672 2.739834 4.112004 4.767564 19 O 2.727963 2.302962 3.574476 4.701310 5.657686 20 H 1.080598 2.150250 3.405757 3.863990 4.947805 21 H 2.115510 3.376899 3.874168 3.410567 4.313205 22 H 4.573194 4.792736 3.981943 2.610013 2.346423 23 H 4.071464 5.104724 5.134166 4.151978 4.655966 24 C 6.637308 7.564340 7.351001 6.154926 6.297365 25 C 8.004486 8.889982 8.592156 7.343359 7.358522 26 H 8.701973 9.669262 9.467109 8.261965 8.338252 27 H 6.324874 7.390298 7.375955 6.302563 6.617396 28 H 6.523463 6.893866 6.114918 4.747379 4.349788 29 H 8.814614 9.261021 8.487050 7.113479 6.650128 30 H 11.867515 12.500107 11.861373 10.499399 10.123701 31 H 10.874251 11.443925 10.751686 9.381374 8.966670 32 H 10.730662 11.223765 10.471921 9.109791 8.639431 33 O 4.940975 5.873251 5.832769 4.855797 5.236927 34 H 4.370653 5.190222 5.134758 4.247653 4.669343 35 H 4.607558 4.974817 4.463926 3.413507 3.480782 36 O 5.239128 5.540101 5.045605 4.128019 4.145447 37 H 4.938900 5.064346 4.571699 3.861967 3.927432 16 17 18 19 20 16 H 0.000000 17 N 2.669385 0.000000 18 O 2.436234 1.244554 0.000000 19 O 3.907675 1.245398 2.175256 0.000000 20 H 4.292280 2.655438 3.893772 2.413161 0.000000 21 H 4.954314 4.559298 5.650472 4.737607 2.441777 22 H 4.658683 6.191859 6.714149 7.035629 5.537241 23 H 6.156252 6.434614 7.400908 6.775535 4.545697 24 C 8.273946 8.936378 9.821164 9.345708 7.134054 25 C 9.468483 10.274163 11.123128 10.713581 8.515208 26 H 10.374080 11.023320 11.923937 11.379976 9.119411 27 H 8.362129 8.700561 9.675030 8.974826 6.675460 28 H 6.746274 8.301789 8.842624 9.092349 7.393930 29 H 9.087302 10.676262 11.223355 11.438122 9.625558 30 H 12.527935 13.920980 14.569217 14.563300 12.542456 31 H 11.390819 12.866458 13.475985 13.554652 11.598057 32 H 11.062402 12.634483 13.192832 13.367032 11.496001 33 O 6.782889 7.155863 8.065020 7.508951 5.391078 34 H 6.050759 6.439522 7.301751 6.839489 4.878224 35 H 5.187841 6.269028 6.885474 6.958043 5.409432 36 O 5.678524 6.737988 7.299696 7.408023 5.984682 37 H 5.113483 6.151797 6.632137 6.850915 5.688959 21 22 23 24 25 21 H 0.000000 22 H 3.826078 0.000000 23 H 2.122062 3.074731 0.000000 24 C 4.716699 4.101797 2.599504 0.000000 25 C 6.100012 5.080821 3.981695 1.383368 0.000000 26 H 6.728220 6.098144 4.659126 2.151597 1.083221 27 H 4.305088 4.607218 2.332937 1.084165 2.132712 28 H 5.320344 2.157022 3.812729 3.385389 3.856115 29 H 7.390223 4.510727 5.527226 3.857244 3.401788 30 H 10.161816 7.918938 8.071584 5.625383 4.361620 31 H 9.247594 6.771722 7.243276 5.053812 4.039479 32 H 9.211085 6.557006 7.205492 5.023129 4.012490 33 O 3.237570 3.598356 2.328408 3.431099 4.536895 34 H 2.995555 3.393586 2.682051 4.221263 5.369494 35 H 3.831452 2.538451 3.063102 3.998410 4.974280 36 O 4.583834 3.427847 3.850917 4.506416 5.335833 37 H 4.678805 3.789636 4.375908 5.380500 6.275400 26 27 28 29 30 26 H 0.000000 27 H 2.468340 0.000000 28 H 4.939190 4.289192 0.000000 29 H 4.293463 4.941388 2.427126 0.000000 30 H 4.429224 6.494018 5.945000 3.629069 0.000000 31 H 4.471356 6.042718 4.660988 2.338758 1.780338 32 H 4.445059 6.010343 4.650418 2.353144 1.780790 33 O 5.278114 3.481697 3.751220 5.435342 8.120556 34 H 6.165656 4.286178 3.947334 5.906804 8.839666 35 H 5.755992 4.188174 3.790119 5.451800 8.189525 36 O 6.021389 4.660675 4.500040 5.880296 8.357204 37 H 6.958605 5.463548 5.175965 6.714840 9.290547 31 32 33 34 35 31 H 0.000000 32 H 1.786935 0.000000 33 O 6.933145 7.439433 0.000000 34 H 7.566982 8.036738 0.967499 0.000000 35 H 7.543363 6.840761 4.913917 4.964283 0.000000 36 O 7.888922 6.986959 5.822877 5.915901 0.971857 37 H 8.787388 7.876831 6.338283 6.307063 1.531628 36 37 36 O 0.000000 37 H 0.967118 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988742 -0.905341 -0.675863 2 8 0 -6.301904 -0.083273 0.271844 3 6 0 -4.948722 0.054272 0.153949 4 6 0 -4.178599 -0.526018 -0.857561 5 6 0 -2.803823 -0.322079 -0.880840 6 6 0 -2.157392 0.455292 0.085798 7 6 0 -0.708016 0.669086 0.110400 8 6 0 0.207586 -0.192270 -0.472324 9 6 0 1.624418 -0.114383 -0.328446 10 6 0 2.289973 0.894171 0.421841 11 6 0 3.658567 0.919007 0.540129 12 6 0 4.434977 -0.061185 -0.096774 13 6 0 3.815841 -1.065799 -0.855807 14 6 0 2.446592 -1.084591 -0.964838 15 1 0 1.973469 -1.863069 -1.552044 16 1 0 4.421488 -1.813509 -1.347061 17 7 0 5.853887 -0.026992 0.024876 18 8 0 6.533557 -0.894339 -0.553633 19 8 0 6.381173 0.873388 0.704803 20 1 0 4.148506 1.692750 1.113690 21 1 0 1.715499 1.670296 0.908145 22 1 0 -0.153663 -0.957418 -1.151037 23 1 0 -0.376850 1.316428 0.906579 24 6 0 -2.955416 1.038475 1.083092 25 6 0 -4.324081 0.841939 1.125950 26 1 0 -4.927590 1.291003 1.905365 27 1 0 -2.486934 1.654256 1.842534 28 1 0 -2.235657 -0.773835 -1.684278 29 1 0 -4.635760 -1.130590 -1.627984 30 1 0 -8.034618 -0.886953 -0.379565 31 1 0 -6.888986 -0.506783 -1.688229 32 1 0 -6.618026 -1.932688 -0.645869 33 8 0 -0.724403 2.592575 -1.009703 34 1 0 0.090823 2.409569 -1.497526 35 1 0 -0.055462 -1.707771 1.271990 36 8 0 -0.153921 -2.378498 1.968364 37 1 0 0.731570 -2.755037 2.065525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8933091 0.0965226 0.0938167 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.5356333582 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.07D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.77D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.003387 -0.000034 -0.000104 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= 27162243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2508 492. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2864 628. Error on total polarization charges = 0.02499 SCF Done: E(RB3LYP) = -1012.42249739 A.U. after 15 cycles NFock= 15 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 0.000750516 0.000674709 0.000317941 2 8 0.001433818 -0.000497285 -0.000360715 3 6 -0.001933295 -0.000182287 -0.000034907 4 6 -0.000207195 0.000073936 0.000094924 5 6 -0.000480440 -0.000258061 0.000035337 6 6 0.000488844 -0.000570777 -0.000611254 7 6 0.000515117 -0.001730978 -0.001200617 8 6 -0.003109950 0.001966535 0.001337501 9 6 0.000895894 0.000048010 -0.000154073 10 6 0.000431011 0.000161329 0.000315015 11 6 -0.000468227 -0.000014565 -0.000033576 12 6 0.000993728 0.000371463 0.000367002 13 6 0.000237691 0.000004740 0.000039844 14 6 0.000392909 -0.000210521 -0.000189936 15 1 0.000018672 -0.000009321 -0.000012628 16 1 0.000100308 -0.000096146 -0.000016648 17 7 0.000006714 0.000628970 -0.000454934 18 8 -0.000536984 -0.000834043 -0.000085737 19 8 -0.000361433 -0.000155407 0.000164701 20 1 -0.000090698 -0.000032834 -0.000022349 21 1 -0.000339121 0.000074092 0.000001845 22 1 -0.000101955 0.000075793 -0.000228954 23 1 0.000956931 0.000247761 0.000321486 24 6 0.000128040 0.000063495 0.000279747 25 6 -0.000016556 -0.000019729 -0.000156891 26 1 0.000022002 0.000028911 -0.000017343 27 1 0.000067523 0.000051031 0.000031824 28 1 0.000192603 -0.000037479 0.000088876 29 1 -0.000055047 -0.000007201 -0.000006553 30 1 0.000022251 0.000033509 -0.000007422 31 1 -0.000007187 -0.000018115 -0.000004954 32 1 -0.000053849 0.000005881 -0.000027134 33 8 0.001916180 -0.000970800 -0.001048117 34 1 -0.001737401 0.000929706 0.001263733 35 1 -0.000335669 0.000593447 -0.000195314 36 8 0.002638883 -0.001195582 0.000346538 37 1 -0.002374629 0.000807814 -0.000136259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109950 RMS 0.000743422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003172725 RMS 0.000468183 Search for a saddle point. Step number 89 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 61 62 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 --- -0.06061 0.00012 0.00058 0.00240 0.00316 Eigenvalues --- 0.00392 0.00522 0.00588 0.00907 0.01027 Eigenvalues --- 0.01155 0.01364 0.01453 0.01527 0.01617 Eigenvalues --- 0.01705 0.01721 0.01742 0.01858 0.02010 Eigenvalues --- 0.02075 0.02112 0.02211 0.02307 0.02356 Eigenvalues --- 0.02487 0.02601 0.02681 0.02709 0.02724 Eigenvalues --- 0.02849 0.03365 0.03771 0.04607 0.06242 Eigenvalues --- 0.07060 0.07735 0.08412 0.08495 0.10016 Eigenvalues --- 0.10328 0.10443 0.10765 0.11114 0.11231 Eigenvalues --- 0.11433 0.11595 0.11781 0.12001 0.12602 Eigenvalues --- 0.13125 0.14068 0.14810 0.15479 0.15643 Eigenvalues --- 0.16289 0.16758 0.17096 0.17281 0.18013 Eigenvalues --- 0.18843 0.19203 0.19341 0.19842 0.21589 Eigenvalues --- 0.23077 0.23888 0.26795 0.27605 0.27885 Eigenvalues --- 0.28996 0.29814 0.29992 0.32212 0.33034 Eigenvalues --- 0.33198 0.33483 0.33747 0.33872 0.33945 Eigenvalues --- 0.34663 0.34749 0.34876 0.35112 0.35207 Eigenvalues --- 0.35769 0.35997 0.36084 0.36706 0.38113 Eigenvalues --- 0.39054 0.39705 0.41114 0.41524 0.42434 Eigenvalues --- 0.42972 0.43214 0.43522 0.43691 0.45043 Eigenvalues --- 0.45917 0.47345 0.48161 0.48760 0.54378 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84721 0.19458 0.18288 -0.14795 -0.12604 D36 R14 D23 D24 R19 1 -0.12214 0.11630 0.11055 -0.10617 -0.10435 RFO step: Lambda0=1.858874023D-06 Lambda=-2.54448370D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02935266 RMS(Int)= 0.00215683 Iteration 2 RMS(Cart)= 0.00210822 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70283 -0.00098 0.00000 -0.00363 -0.00363 2.69920 R2 2.05450 -0.00002 0.00000 0.00003 0.00003 2.05453 R3 2.06464 -0.00001 0.00000 0.00011 0.00011 2.06475 R4 2.06471 -0.00002 0.00000 0.00009 0.00009 2.06481 R5 2.57996 -0.00214 0.00000 -0.00563 -0.00563 2.57433 R6 2.64087 -0.00017 0.00000 -0.00030 -0.00030 2.64058 R7 2.64250 -0.00002 0.00000 0.00070 0.00070 2.64319 R8 2.62675 0.00007 0.00000 0.00049 0.00049 2.62724 R9 2.04235 0.00003 0.00000 0.00000 0.00000 2.04235 R10 2.64330 0.00029 0.00000 0.00003 0.00002 2.64332 R11 2.04615 0.00006 0.00000 0.00013 0.00013 2.04628 R12 2.76895 -0.00026 0.00000 -0.00042 -0.00042 2.76853 R13 2.65339 0.00004 0.00000 0.00067 0.00067 2.65406 R14 2.61837 -0.00317 0.00000 -0.00665 -0.00665 2.61171 R15 2.03760 0.00069 0.00000 0.00226 0.00226 2.03985 R16 4.20637 -0.00018 0.00000 -0.01394 -0.01394 4.19243 R17 2.69522 0.00126 0.00000 0.00405 0.00405 2.69927 R18 2.04981 0.00008 0.00000 0.00017 0.00017 2.04998 R19 4.39481 -0.00008 0.00000 0.00833 0.00833 4.40314 R20 2.68785 0.00022 0.00000 0.00072 0.00072 2.68857 R21 2.68731 0.00038 0.00000 0.00059 0.00059 2.68790 R22 2.59633 -0.00002 0.00000 -0.00018 -0.00018 2.59615 R23 2.04307 0.00024 0.00000 0.00082 0.00082 2.04390 R24 2.65184 0.00036 0.00000 0.00065 0.00065 2.65249 R25 2.04203 -0.00008 0.00000 -0.00006 -0.00006 2.04198 R26 2.65149 -0.00012 0.00000 0.00045 0.00045 2.65194 R27 2.69196 -0.00092 0.00000 -0.00252 -0.00252 2.68944 R28 2.59594 -0.00010 0.00000 -0.00035 -0.00035 2.59559 R29 2.04161 0.00013 0.00000 0.00017 0.00017 2.04178 R30 2.04814 0.00000 0.00000 0.00001 0.00001 2.04815 R31 2.35187 0.00040 0.00000 0.00107 0.00107 2.35293 R32 2.35346 -0.00022 0.00000 -0.00052 -0.00052 2.35294 R33 2.61419 -0.00005 0.00000 -0.00056 -0.00056 2.61363 R34 2.04877 0.00008 0.00000 0.00007 0.00007 2.04884 R35 2.04699 -0.00001 0.00000 0.00005 0.00005 2.04704 R36 1.82831 -0.00231 0.00000 -0.00434 -0.00434 1.82397 R37 1.83654 0.00036 0.00000 0.00031 0.00031 1.83685 R38 1.82759 -0.00249 0.00000 -0.00513 -0.00513 1.82246 A1 1.84592 -0.00007 0.00000 0.00046 0.00046 1.84638 A2 1.93955 0.00004 0.00000 0.00034 0.00034 1.93989 A3 1.93832 0.00007 0.00000 0.00117 0.00117 1.93949 A4 1.91155 -0.00001 0.00000 -0.00040 -0.00040 1.91115 A5 1.91222 -0.00002 0.00000 -0.00097 -0.00097 1.91124 A6 1.91502 -0.00003 0.00000 -0.00061 -0.00061 1.91441 A7 2.06764 -0.00061 0.00000 -0.00039 -0.00039 2.06725 A8 2.17350 -0.00015 0.00000 0.00016 0.00016 2.17366 A9 2.02581 0.00003 0.00000 0.00038 0.00038 2.02619 A10 2.08386 0.00012 0.00000 -0.00053 -0.00053 2.08333 A11 2.09005 -0.00006 0.00000 0.00025 0.00025 2.09030 A12 2.11197 -0.00001 0.00000 -0.00008 -0.00008 2.11188 A13 2.08116 0.00008 0.00000 -0.00016 -0.00016 2.08100 A14 2.12591 -0.00004 0.00000 0.00014 0.00013 2.12604 A15 2.06030 0.00019 0.00000 0.00092 0.00092 2.06123 A16 2.09688 -0.00015 0.00000 -0.00103 -0.00103 2.09585 A17 2.15295 0.00066 0.00000 0.00339 0.00339 2.15634 A18 2.04767 0.00001 0.00000 -0.00028 -0.00028 2.04739 A19 2.08249 -0.00067 0.00000 -0.00312 -0.00312 2.07938 A20 2.16021 -0.00029 0.00000 -0.00001 -0.00001 2.16020 A21 1.98646 0.00060 0.00000 0.00367 0.00367 1.99013 A22 1.68137 0.00034 0.00000 -0.00461 -0.00461 1.67677 A23 2.07237 -0.00036 0.00000 -0.00522 -0.00523 2.06714 A24 1.90755 -0.00005 0.00000 0.00347 0.00347 1.91103 A25 1.42532 -0.00006 0.00000 0.00601 0.00602 1.43134 A26 2.18961 -0.00003 0.00000 0.00001 -0.00000 2.18961 A27 2.07326 -0.00005 0.00000 0.00120 0.00120 2.07447 A28 1.58572 -0.00024 0.00000 -0.01566 -0.01565 1.57007 A29 2.01804 0.00008 0.00000 -0.00172 -0.00175 2.01629 A30 1.64314 0.00018 0.00000 0.01020 0.01020 1.65334 A31 1.54276 0.00016 0.00000 0.01398 0.01399 1.55674 A32 2.16129 -0.00031 0.00000 -0.00094 -0.00094 2.16035 A33 2.08511 0.00033 0.00000 0.00108 0.00108 2.08619 A34 2.03678 -0.00002 0.00000 -0.00013 -0.00013 2.03664 A35 2.12274 -0.00004 0.00000 0.00017 0.00017 2.12291 A36 2.09170 -0.00024 0.00000 -0.00149 -0.00149 2.09021 A37 2.06871 0.00028 0.00000 0.00131 0.00131 2.07002 A38 2.09374 -0.00002 0.00000 0.00014 0.00013 2.09387 A39 2.10631 -0.00006 0.00000 -0.00062 -0.00062 2.10569 A40 2.08311 0.00008 0.00000 0.00049 0.00049 2.08360 A41 2.09613 0.00003 0.00000 -0.00059 -0.00059 2.09554 A42 2.08929 0.00124 0.00000 0.00453 0.00453 2.09382 A43 2.09775 -0.00127 0.00000 -0.00394 -0.00394 2.09381 A44 2.08582 0.00007 0.00000 0.00074 0.00074 2.08657 A45 2.08764 -0.00007 0.00000 -0.00071 -0.00071 2.08693 A46 2.10972 0.00000 0.00000 -0.00003 -0.00003 2.10969 A47 2.13108 -0.00002 0.00000 -0.00030 -0.00030 2.13077 A48 2.07158 0.00004 0.00000 0.00012 0.00012 2.07171 A49 2.08052 -0.00001 0.00000 0.00018 0.00018 2.08070 A50 2.08007 -0.00114 0.00000 -0.00268 -0.00268 2.07738 A51 2.07795 0.00023 0.00000 0.00052 0.00052 2.07847 A52 2.12516 0.00090 0.00000 0.00218 0.00217 2.12733 A53 2.12387 -0.00008 0.00000 -0.00003 -0.00003 2.12384 A54 2.08041 0.00001 0.00000 -0.00054 -0.00054 2.07987 A55 2.07889 0.00008 0.00000 0.00059 0.00059 2.07947 A56 2.09491 0.00005 0.00000 0.00051 0.00051 2.09542 A57 2.07692 0.00000 0.00000 -0.00032 -0.00032 2.07660 A58 2.11136 -0.00005 0.00000 -0.00019 -0.00019 2.11117 A59 1.65496 0.00009 0.00000 0.01607 0.01607 1.67103 A60 1.82134 0.00056 0.00000 0.00402 0.00402 1.82536 A61 3.14823 0.00000 0.00000 0.02451 0.02450 3.17274 A62 3.08887 -0.00023 0.00000 -0.01638 -0.01638 3.07249 D1 3.11996 0.00003 0.00000 0.01000 0.01000 3.12996 D2 -1.09022 0.00001 0.00000 0.00999 0.00999 -1.08023 D3 1.04681 0.00005 0.00000 0.01026 0.01026 1.05708 D4 0.03212 -0.00013 0.00000 -0.01935 -0.01935 0.01277 D5 -3.11492 -0.00008 0.00000 -0.01680 -0.01680 -3.13172 D6 -3.13951 0.00004 0.00000 0.00126 0.00126 -3.13825 D7 0.00607 0.00001 0.00000 -0.00019 -0.00020 0.00587 D8 0.00770 -0.00001 0.00000 -0.00137 -0.00137 0.00633 D9 -3.12991 -0.00004 0.00000 -0.00283 -0.00283 -3.13274 D10 -3.13921 -0.00005 0.00000 -0.00159 -0.00159 -3.14080 D11 0.00205 -0.00004 0.00000 -0.00175 -0.00176 0.00029 D12 -0.00277 -0.00001 0.00000 0.00083 0.00083 -0.00194 D13 3.13849 0.00001 0.00000 0.00066 0.00066 3.13915 D14 -0.00101 -0.00002 0.00000 -0.00099 -0.00099 -0.00200 D15 -3.12785 -0.00006 0.00000 -0.00355 -0.00355 -3.13140 D16 3.13667 0.00001 0.00000 0.00044 0.00044 3.13711 D17 0.00983 -0.00003 0.00000 -0.00211 -0.00212 0.00772 D18 3.11802 -0.00001 0.00000 0.00358 0.00358 3.12160 D19 -0.01028 0.00006 0.00000 0.00376 0.00376 -0.00652 D20 -0.03863 0.00004 0.00000 0.00621 0.00621 -0.03242 D21 3.11626 0.00010 0.00000 0.00638 0.00638 3.12264 D22 -0.41154 0.00004 0.00000 0.01722 0.01722 -0.39432 D23 3.11345 0.00024 0.00000 0.02276 0.02276 3.13621 D24 1.65330 0.00012 0.00000 0.01794 0.01794 1.67124 D25 2.71651 -0.00002 0.00000 0.01706 0.01706 2.73357 D26 -0.04169 0.00018 0.00000 0.02260 0.02260 -0.01908 D27 -1.50183 0.00006 0.00000 0.01778 0.01778 -1.48405 D28 0.01535 -0.00008 0.00000 -0.00432 -0.00432 0.01103 D29 -3.13223 -0.00003 0.00000 -0.00117 -0.00117 -3.13340 D30 -3.11351 -0.00003 0.00000 -0.00420 -0.00420 -3.11771 D31 0.02210 0.00003 0.00000 -0.00105 -0.00106 0.02104 D32 -2.99482 0.00003 0.00000 -0.00249 -0.00249 -2.99732 D33 0.22252 0.00013 0.00000 0.00619 0.00618 0.22870 D34 -1.32448 0.00007 0.00000 -0.00116 -0.00116 -1.32565 D35 -0.25418 0.00001 0.00000 -0.00640 -0.00640 -0.26058 D36 2.96316 0.00011 0.00000 0.00227 0.00228 2.96544 D37 1.41616 0.00006 0.00000 -0.00508 -0.00507 1.41109 D38 1.33342 -0.00021 0.00000 0.00083 0.00082 1.33424 D39 -1.73242 -0.00011 0.00000 0.00950 0.00949 -1.72292 D40 3.00376 -0.00017 0.00000 0.00215 0.00215 3.00591 D41 -2.49111 0.00005 0.00000 -0.17699 -0.17699 -2.66810 D42 -0.23690 -0.00012 0.00000 -0.17801 -0.17802 -0.41492 D43 1.81592 -0.00052 0.00000 -0.18157 -0.18155 1.63437 D44 -0.02559 0.00003 0.00000 0.00803 0.00802 -0.01757 D45 3.12040 0.00003 0.00000 0.00770 0.00770 3.12810 D46 3.04237 -0.00008 0.00000 -0.00029 -0.00028 3.04209 D47 -0.09481 -0.00007 0.00000 -0.00062 -0.00061 -0.09542 D48 -1.66642 0.00019 0.00000 0.02001 0.02001 -1.64642 D49 1.47957 0.00020 0.00000 0.01968 0.01968 1.49926 D50 -2.53392 0.00002 0.00000 0.05788 0.05787 -2.47604 D51 -0.33976 -0.00002 0.00000 0.05733 0.05731 -0.28245 D52 1.67665 0.00006 0.00000 0.05632 0.05635 1.73301 D53 3.13132 0.00004 0.00000 0.00196 0.00196 3.13328 D54 -0.01977 -0.00000 0.00000 0.00100 0.00100 -0.01877 D55 -0.01457 0.00004 0.00000 0.00229 0.00228 -0.01228 D56 3.11753 -0.00001 0.00000 0.00132 0.00132 3.11885 D57 -3.13457 -0.00000 0.00000 -0.00022 -0.00022 -3.13479 D58 0.00487 -0.00001 0.00000 -0.00041 -0.00041 0.00446 D59 0.01112 0.00000 0.00000 -0.00052 -0.00052 0.01060 D60 -3.13262 -0.00001 0.00000 -0.00071 -0.00071 -3.13334 D61 0.00861 -0.00004 0.00000 -0.00249 -0.00249 0.00612 D62 3.14113 -0.00003 0.00000 -0.00135 -0.00135 3.13979 D63 -3.12361 0.00001 0.00000 -0.00152 -0.00152 -3.12513 D64 0.00891 0.00001 0.00000 -0.00038 -0.00038 0.00854 D65 0.00144 0.00001 0.00000 0.00088 0.00088 0.00233 D66 3.13701 0.00001 0.00000 0.00148 0.00148 3.13849 D67 -3.13120 0.00000 0.00000 -0.00024 -0.00024 -3.13144 D68 0.00436 0.00001 0.00000 0.00035 0.00036 0.00472 D69 -0.00486 0.00003 0.00000 0.00085 0.00085 -0.00401 D70 3.13603 0.00001 0.00000 0.00064 0.00064 3.13668 D71 -3.14039 0.00001 0.00000 0.00022 0.00022 -3.14017 D72 0.00050 -0.00000 0.00000 0.00002 0.00002 0.00051 D73 -3.13076 -0.00028 0.00000 -0.00717 -0.00717 -3.13792 D74 0.00719 0.00021 0.00000 -0.00168 -0.00168 0.00550 D75 0.00480 -0.00027 0.00000 -0.00656 -0.00656 -0.00176 D76 -3.14044 0.00023 0.00000 -0.00107 -0.00107 -3.14152 D77 -0.00172 -0.00003 0.00000 -0.00100 -0.00100 -0.00272 D78 -3.14116 -0.00002 0.00000 -0.00081 -0.00081 3.14122 D79 3.14059 -0.00002 0.00000 -0.00080 -0.00080 3.13979 D80 0.00115 -0.00001 0.00000 -0.00060 -0.00060 0.00055 D81 -0.00906 0.00005 0.00000 0.00210 0.00210 -0.00697 D82 3.13287 0.00004 0.00000 0.00227 0.00227 3.13514 D83 3.13851 0.00000 0.00000 -0.00104 -0.00105 3.13746 D84 -0.00274 -0.00001 0.00000 -0.00087 -0.00087 -0.00362 Item Value Threshold Converged? Maximum Force 0.003173 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.199041 0.001800 NO RMS Displacement 0.029418 0.001200 NO Predicted change in Energy=-1.406301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.075998 -0.923568 -0.266931 2 8 0 -6.356707 0.065792 0.470621 3 6 0 -5.008120 0.150934 0.297820 4 6 0 -4.267754 -0.657610 -0.568583 5 6 0 -2.891262 -0.487402 -0.664325 6 6 0 -2.213982 0.480004 0.085357 7 6 0 -0.763059 0.675906 0.032464 8 6 0 0.129308 -0.297894 -0.374328 9 6 0 1.551985 -0.207950 -0.283785 10 6 0 2.241910 0.926158 0.228035 11 6 0 3.613179 0.961645 0.303918 12 6 0 4.368462 -0.136399 -0.136584 13 6 0 3.724364 -1.269377 -0.657049 14 6 0 2.352896 -1.296582 -0.727150 15 1 0 1.861107 -2.174210 -1.130394 16 1 0 4.313744 -2.108273 -0.998056 17 7 0 5.789154 -0.098058 -0.061462 18 8 0 6.441965 -1.080251 -0.460779 19 8 0 6.343608 0.915322 0.403263 20 1 0 4.120910 1.832105 0.693962 21 1 0 1.682443 1.790500 0.559291 22 1 0 -0.252335 -1.182151 -0.873563 23 1 0 -0.403097 1.468893 0.670272 24 6 0 -2.982252 1.286625 0.940725 25 6 0 -4.351635 1.128254 1.052991 26 1 0 -4.931989 1.753104 1.720957 27 1 0 -2.489062 2.051371 1.530148 28 1 0 -2.345429 -1.122049 -1.351237 29 1 0 -4.749002 -1.415370 -1.170462 30 1 0 -8.115729 -0.818277 0.032896 31 1 0 -6.987760 -0.754758 -1.342816 32 1 0 -6.725745 -1.929199 -0.022164 33 8 0 -0.801933 2.315232 -1.461863 34 1 0 0.077122 2.140306 -1.820021 35 1 0 -0.125165 -1.383361 1.671669 36 8 0 -0.196040 -1.892866 2.496414 37 1 0 0.701630 -2.199467 2.670368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428354 0.000000 3 C 2.397836 1.362276 0.000000 4 C 2.836893 2.442740 1.397333 0.000000 5 C 4.226130 3.688283 2.411283 1.390276 0.000000 6 C 5.072802 4.181168 2.821459 2.437167 1.398787 7 C 6.519291 5.643856 4.285621 3.797685 2.523499 8 C 7.233218 6.550923 5.200615 4.416026 3.040371 9 C 8.657626 7.949306 6.595608 5.844029 4.468260 10 C 9.512618 8.644958 7.291693 6.746751 5.398511 11 C 10.869149 10.011442 8.659335 8.092735 6.733869 12 C 11.472240 10.744246 9.391036 8.662708 7.287339 13 C 10.812936 10.231436 8.898614 8.015986 6.661684 14 C 9.447485 8.896510 7.571685 6.653302 5.306591 15 H 9.065403 8.666794 7.391371 6.338663 5.064341 16 H 11.474506 10.988270 9.678866 8.713838 7.392612 17 N 12.893247 12.158613 10.806118 10.085220 8.710032 18 O 13.520260 12.883590 11.541045 10.718597 9.354251 19 O 13.561581 12.728873 11.377923 10.771239 9.401606 20 H 11.570990 10.627803 9.290988 8.840950 7.509701 21 H 9.206471 8.222555 6.893488 6.532243 5.254032 22 H 6.855453 6.373974 5.076095 4.061003 2.736858 23 H 7.150512 6.119969 4.804370 4.581741 3.434997 24 C 4.806469 3.619168 2.409826 2.776793 2.394084 25 C 3.657092 2.342711 1.398718 2.413680 2.773483 26 H 3.963968 2.537751 2.144309 3.390390 3.856683 27 H 5.754974 4.474795 3.387616 3.860958 3.379770 28 H 4.857304 4.562947 3.380798 2.126872 1.082847 29 H 2.544238 2.733442 2.162476 1.080767 2.137404 30 H 1.087209 2.016765 3.266005 3.898013 5.281160 31 H 1.092617 2.088082 2.725975 2.829719 4.160905 32 H 1.092649 2.087825 2.716538 2.820857 4.146615 33 O 7.161116 6.296824 5.047047 4.652704 3.585544 34 H 7.935146 7.137563 5.856837 5.317178 4.129381 35 H 7.230744 6.509583 5.299507 4.765133 3.729732 36 O 7.477261 6.774510 5.671600 5.243941 4.385182 37 H 8.411132 7.732425 6.614727 6.128859 5.192323 6 7 8 9 10 6 C 0.000000 7 C 1.465044 0.000000 8 C 2.511462 1.382058 0.000000 9 C 3.846044 2.498129 1.428390 0.000000 10 C 4.480445 3.021708 2.514803 1.422728 0.000000 11 C 5.851116 4.393950 3.766141 2.441694 1.373825 12 C 6.614967 5.198166 4.248886 2.821228 2.405035 13 C 6.235018 4.939283 3.734720 2.446463 2.793101 14 C 4.967172 3.765222 2.462967 1.422375 2.421832 15 H 5.012909 4.044954 2.662954 2.162980 3.406262 16 H 7.105221 5.881119 4.601740 3.427641 3.873443 17 N 8.025328 6.598434 5.672008 4.244420 3.703480 18 O 8.812382 7.432345 6.361540 4.970325 4.705379 19 O 8.574550 7.120360 6.379190 4.969247 4.105453 20 H 6.506108 5.062364 4.648766 3.423038 2.137398 21 H 4.138133 2.738676 2.765007 2.172924 1.081583 22 H 2.744147 2.129343 1.084803 2.133654 3.446701 23 H 2.144605 1.079444 2.120420 2.746703 2.736093 24 C 1.404468 2.474415 3.731202 4.928741 5.284859 25 C 2.434359 3.758187 4.914263 6.198802 6.648025 26 H 3.418118 4.625077 5.849234 7.064463 7.374109 27 H 2.152275 2.667217 4.000242 4.972419 5.034254 28 H 2.155842 2.766074 2.785301 4.143051 5.266207 29 H 3.405268 4.659207 5.067592 6.476612 7.504093 30 H 6.043087 7.502955 8.271473 9.692135 10.505324 31 H 5.133544 6.533384 7.197177 8.622517 9.512091 32 H 5.115841 6.507164 7.055277 8.458840 9.414590 33 O 2.784930 2.218539 2.979659 3.646265 3.748368 34 H 3.411192 2.506407 2.835061 3.170102 3.217918 35 H 3.217401 2.708225 2.330042 2.831647 3.608462 36 O 3.939009 3.604323 3.300143 3.691076 4.363031 37 H 4.728916 4.167928 3.635066 3.662822 4.255231 11 12 13 14 15 11 C 0.000000 12 C 1.403637 0.000000 13 C 2.431723 1.403348 0.000000 14 C 2.784063 2.399438 1.373528 0.000000 15 H 3.867893 3.380408 2.124736 1.083832 0.000000 16 H 3.407393 2.152537 1.080464 2.139429 2.457089 17 N 2.447721 1.423193 2.447462 3.699658 4.569745 18 O 3.571572 2.301167 2.731235 4.103442 4.757035 19 O 2.732628 2.301902 3.571779 4.700652 5.655981 20 H 1.080567 2.150836 3.406122 3.864469 4.948287 21 H 2.116591 3.378147 3.874502 3.410940 4.313453 22 H 4.574334 4.794633 3.983544 2.611850 2.348783 23 H 4.064726 5.098604 5.127947 4.146823 4.652012 24 C 6.634067 7.564297 7.352872 6.157806 6.302780 25 C 8.001695 8.891261 8.596198 7.348433 7.366926 26 H 8.697948 9.670525 9.472209 8.268213 8.348661 27 H 6.318900 7.388503 7.376846 6.304661 6.622537 28 H 6.525820 6.893709 6.111136 4.742805 4.341746 29 H 8.817601 9.264601 8.490161 7.116712 6.653645 30 H 11.866291 12.503948 11.868753 10.507071 10.135534 31 H 10.864515 11.436833 10.746381 9.376592 8.964509 32 H 10.740422 11.238713 10.490149 9.127921 8.661538 33 O 4.944026 5.873657 5.829623 4.851593 5.230367 34 H 4.289995 5.141298 5.126481 4.264471 4.719453 35 H 4.620066 5.001737 4.500532 3.450021 3.524524 36 O 5.240746 5.554505 5.069776 4.152588 4.179084 37 H 4.906102 5.057755 4.590609 3.883942 3.973766 16 17 18 19 20 16 H 0.000000 17 N 2.663646 0.000000 18 O 2.423803 1.245118 0.000000 19 O 3.902072 1.245121 2.176821 0.000000 20 H 4.292632 2.660682 3.899043 2.421855 0.000000 21 H 4.954746 4.562571 5.651088 4.745180 2.442537 22 H 4.660717 6.191474 6.707788 7.038192 5.537883 23 H 6.150449 6.429210 7.391366 6.774641 4.538626 24 C 8.277425 8.936402 9.817442 9.348711 7.128349 25 C 9.474740 10.275283 11.120736 10.717075 8.509308 26 H 10.382044 11.024822 11.922864 11.383201 9.111308 27 H 8.364964 8.699548 9.671302 8.976444 6.666260 28 H 6.741065 8.299609 8.832494 9.095521 7.397527 29 H 9.090831 10.677918 11.218453 11.443545 9.627955 30 H 12.538690 13.923842 14.568417 14.567599 12.537818 31 H 11.387487 12.857786 13.462594 13.548554 11.586323 32 H 11.083986 12.648214 13.202336 13.382088 11.502616 33 O 6.778839 7.157340 8.062600 7.516461 5.395866 34 H 6.055990 6.382015 7.261594 6.761096 4.771511 35 H 5.230376 6.295626 6.911324 6.981247 5.415190 36 O 5.709279 6.751785 7.312211 7.418503 5.979992 37 H 5.149079 6.145056 6.633865 6.831807 5.643690 21 22 23 24 25 21 H 0.000000 22 H 3.825323 0.000000 23 H 2.113108 3.071513 0.000000 24 C 4.707310 4.103528 2.599693 0.000000 25 C 6.090353 5.084667 3.981640 1.383074 0.000000 26 H 6.715771 6.102984 4.657850 2.151241 1.083248 27 H 4.290930 4.608301 2.330218 1.084201 2.132838 28 H 5.325111 2.147749 3.817346 3.385313 3.856039 29 H 7.391423 4.512489 5.531199 3.857369 3.401716 30 H 10.153176 7.923827 8.069825 5.622042 4.358668 31 H 9.234110 6.765265 7.235671 5.042411 4.029242 32 H 9.212594 6.571758 7.211267 5.028163 4.017509 33 O 3.245386 3.588851 2.328381 3.403565 4.509300 34 H 2.891461 3.470309 2.623540 4.208356 5.375159 35 H 3.818144 2.556337 3.035687 3.978197 4.955202 36 O 4.565997 3.444564 3.831330 4.504699 5.336629 37 H 4.619359 3.808468 4.321768 5.358684 6.262997 26 27 28 29 30 26 H 0.000000 27 H 2.468453 0.000000 28 H 4.939147 4.288777 0.000000 29 H 4.293368 4.941550 2.428144 0.000000 30 H 4.426935 6.491227 5.941756 3.624836 0.000000 31 H 4.461197 6.030470 4.656846 2.340545 1.780150 32 H 4.451448 6.016983 4.648129 2.343101 1.780234 33 O 5.244396 3.445020 3.769552 5.438903 8.095975 34 H 6.146515 4.221001 4.090412 6.029613 8.905578 35 H 5.739808 4.171981 3.759762 5.427578 8.176430 36 O 6.026910 4.663542 4.474197 5.865445 8.363321 37 H 6.947076 5.436014 5.159332 6.713880 9.306437 31 32 33 34 35 31 H 0.000000 32 H 1.786641 0.000000 33 O 6.906770 7.428290 0.000000 34 H 7.649947 8.128479 0.965202 0.000000 35 H 7.521800 6.836276 4.894551 4.964780 0.000000 36 O 7.884316 6.998686 5.808885 5.913772 0.972020 37 H 8.793154 7.904978 6.302265 6.275925 1.531999 36 37 36 O 0.000000 37 H 0.964405 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989655 -0.897185 -0.675072 2 8 0 -6.300816 -0.073599 0.266948 3 6 0 -4.949873 0.056411 0.149282 4 6 0 -4.179028 -0.551577 -0.845048 5 6 0 -2.803100 -0.353830 -0.869222 6 6 0 -2.156242 0.445433 0.079123 7 6 0 -0.707238 0.660190 0.104007 8 6 0 0.207197 -0.202286 -0.470473 9 6 0 1.626086 -0.120819 -0.327583 10 6 0 2.288822 0.890375 0.422366 11 6 0 3.657386 0.921106 0.538489 12 6 0 4.437224 -0.057240 -0.097820 13 6 0 3.820481 -1.065175 -0.854841 14 6 0 2.451475 -1.088983 -0.963619 15 1 0 1.980876 -1.869673 -1.549922 16 1 0 4.428719 -1.811605 -1.345036 17 7 0 5.855172 -0.023146 0.019389 18 8 0 6.530077 -0.897378 -0.555538 19 8 0 6.385184 0.878372 0.695169 20 1 0 4.144321 1.697614 1.110813 21 1 0 1.710370 1.663958 0.908972 22 1 0 -0.150999 -0.968906 -1.149286 23 1 0 -0.372680 1.308948 0.899233 24 6 0 -2.954702 1.053561 1.061556 25 6 0 -4.324062 0.864081 1.104499 26 1 0 -4.927930 1.334196 1.871154 27 1 0 -2.485473 1.685690 1.807028 28 1 0 -2.233173 -0.829950 -1.657291 29 1 0 -4.636127 -1.174220 -1.600980 30 1 0 -8.037321 -0.864184 -0.386403 31 1 0 -6.878970 -0.511146 -1.691209 32 1 0 -6.631698 -1.928643 -0.632132 33 8 0 -0.733675 2.570125 -1.024428 34 1 0 0.155645 2.479544 -1.388460 35 1 0 -0.079704 -1.685395 1.303554 36 8 0 -0.162700 -2.353400 2.004770 37 1 0 0.734756 -2.681550 2.135028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8961815 0.0964889 0.0938280 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.9943995297 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.52D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 0.005001 0.000085 0.000050 Ang= 0.57 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= 27000000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1230 976. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1080. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1581 211. Error on total polarization charges = 0.02507 SCF Done: E(RB3LYP) = -1012.42264928 A.U. after 13 cycles NFock= 13 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 -0.000090561 -0.000055498 -0.000066263 2 8 0.000076792 0.000001548 0.000101074 3 6 0.000017603 0.000091916 -0.000014476 4 6 0.000036263 -0.000033067 -0.000013941 5 6 0.000013972 -0.000000200 -0.000009140 6 6 -0.000035277 0.000077446 0.000150683 7 6 -0.000049114 -0.000015981 0.000011021 8 6 0.000248913 -0.000286891 0.000157585 9 6 -0.000191360 -0.000044804 0.000013081 10 6 -0.000061512 -0.000034996 -0.000005904 11 6 0.000044919 -0.000014390 0.000009494 12 6 0.000018639 0.000001753 -0.000040155 13 6 -0.000004584 0.000008774 -0.000010483 14 6 -0.000020663 0.000026073 -0.000025177 15 1 -0.000000776 0.000003086 0.000000673 16 1 -0.000001392 0.000001356 -0.000004880 17 7 -0.000047662 -0.000067867 0.000161744 18 8 -0.000007233 0.000066169 -0.000025253 19 8 -0.000015229 -0.000010551 -0.000070831 20 1 0.000012400 0.000000710 0.000008829 21 1 0.000020086 -0.000001590 0.000043944 22 1 -0.000001867 0.000040562 -0.000171317 23 1 -0.000020235 -0.000020525 -0.000067713 24 6 0.000036580 0.000075485 -0.000051887 25 6 -0.000036891 -0.000011571 -0.000009489 26 1 0.000000016 0.000000045 0.000000510 27 1 0.000001792 -0.000001669 0.000013123 28 1 -0.000009634 0.000000762 -0.000005473 29 1 0.000007483 0.000012293 -0.000004485 30 1 -0.000006274 0.000011283 -0.000021258 31 1 0.000012091 0.000002312 -0.000007019 32 1 -0.000011394 0.000001244 0.000004184 33 8 -0.000094830 -0.000060857 0.000008527 34 1 0.000137101 0.000080640 0.000003716 35 1 0.000107081 0.000271889 -0.000078329 36 8 -0.000166398 -0.000104151 0.000004839 37 1 0.000081153 -0.000010734 0.000010443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286891 RMS 0.000071396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254111 RMS 0.000045541 Search for a saddle point. Step number 90 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 62 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 --- -0.06064 0.00005 0.00044 0.00243 0.00283 Eigenvalues --- 0.00390 0.00521 0.00576 0.00866 0.01032 Eigenvalues --- 0.01155 0.01343 0.01442 0.01526 0.01618 Eigenvalues --- 0.01705 0.01721 0.01742 0.01858 0.02013 Eigenvalues --- 0.02074 0.02112 0.02211 0.02308 0.02356 Eigenvalues --- 0.02487 0.02601 0.02681 0.02709 0.02724 Eigenvalues --- 0.02848 0.03307 0.03761 0.04606 0.06238 Eigenvalues --- 0.07075 0.07747 0.08412 0.08495 0.10056 Eigenvalues --- 0.10337 0.10444 0.10765 0.11114 0.11232 Eigenvalues --- 0.11443 0.11599 0.11781 0.12005 0.12602 Eigenvalues --- 0.13132 0.14070 0.14821 0.15475 0.15643 Eigenvalues --- 0.16290 0.16758 0.17096 0.17279 0.18014 Eigenvalues --- 0.18843 0.19204 0.19342 0.19842 0.21589 Eigenvalues --- 0.23077 0.23888 0.26798 0.27608 0.27886 Eigenvalues --- 0.28997 0.29821 0.29996 0.32209 0.33034 Eigenvalues --- 0.33198 0.33483 0.33747 0.33872 0.33946 Eigenvalues --- 0.34663 0.34749 0.34875 0.35113 0.35208 Eigenvalues --- 0.35769 0.35997 0.36084 0.36708 0.38111 Eigenvalues --- 0.39055 0.39705 0.41120 0.41526 0.42447 Eigenvalues --- 0.42973 0.43216 0.43522 0.43695 0.45044 Eigenvalues --- 0.45919 0.47347 0.48161 0.48761 0.54376 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84785 0.19459 0.18289 -0.14631 -0.12536 D36 R14 D23 D24 D38 1 -0.12213 0.11629 0.11166 -0.10557 0.10266 RFO step: Lambda0=2.256180739D-08 Lambda=-6.69185976D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03530003 RMS(Int)= 0.00643720 Iteration 2 RMS(Cart)= 0.00639029 RMS(Int)= 0.00016175 Iteration 3 RMS(Cart)= 0.00015764 RMS(Int)= 0.00000415 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69920 0.00013 0.00000 0.00186 0.00186 2.70106 R2 2.05453 0.00000 0.00000 -0.00003 -0.00003 2.05450 R3 2.06475 0.00000 0.00000 -0.00008 -0.00008 2.06466 R4 2.06481 0.00000 0.00000 -0.00004 -0.00004 2.06477 R5 2.57433 0.00003 0.00000 0.00165 0.00165 2.57598 R6 2.64058 0.00003 0.00000 -0.00014 -0.00014 2.64044 R7 2.64319 -0.00000 0.00000 -0.00004 -0.00004 2.64315 R8 2.62724 -0.00004 0.00000 0.00009 0.00009 2.62733 R9 2.04235 -0.00001 0.00000 -0.00006 -0.00006 2.04229 R10 2.64332 -0.00001 0.00000 -0.00037 -0.00037 2.64295 R11 2.04628 -0.00000 0.00000 -0.00014 -0.00014 2.04614 R12 2.76853 -0.00002 0.00000 -0.00111 -0.00111 2.76742 R13 2.65406 0.00000 0.00000 -0.00019 -0.00019 2.65387 R14 2.61171 0.00009 0.00000 0.00249 0.00249 2.61420 R15 2.03985 -0.00006 0.00000 -0.00085 -0.00085 2.03900 R16 4.19243 0.00001 0.00000 0.00259 0.00259 4.19503 R17 2.69927 -0.00025 0.00000 -0.00053 -0.00053 2.69874 R18 2.04998 0.00005 0.00000 0.00009 0.00009 2.05007 R19 4.40314 -0.00013 0.00000 -0.01544 -0.01544 4.38770 R20 2.68857 -0.00002 0.00000 -0.00011 -0.00011 2.68846 R21 2.68790 -0.00003 0.00000 -0.00034 -0.00034 2.68756 R22 2.59615 -0.00001 0.00000 0.00011 0.00011 2.59626 R23 2.04390 0.00000 0.00000 -0.00010 -0.00010 2.04379 R24 2.65249 -0.00005 0.00000 -0.00052 -0.00052 2.65197 R25 2.04198 0.00001 0.00000 0.00004 0.00004 2.04202 R26 2.65194 0.00000 0.00000 -0.00019 -0.00019 2.65175 R27 2.68944 -0.00007 0.00000 0.00083 0.00083 2.69028 R28 2.59559 0.00001 0.00000 0.00017 0.00017 2.59576 R29 2.04178 -0.00000 0.00000 -0.00008 -0.00008 2.04170 R30 2.04815 -0.00000 0.00000 -0.00007 -0.00007 2.04807 R31 2.35293 -0.00005 0.00000 -0.00101 -0.00101 2.35192 R32 2.35294 -0.00004 0.00000 -0.00007 -0.00007 2.35287 R33 2.61363 0.00003 0.00000 0.00020 0.00020 2.61383 R34 2.04884 0.00001 0.00000 -0.00010 -0.00010 2.04875 R35 2.04704 -0.00000 0.00000 -0.00001 -0.00001 2.04703 R36 1.82397 0.00011 0.00000 0.00174 0.00174 1.82570 R37 1.83685 0.00008 0.00000 0.00011 0.00011 1.83696 R38 1.82246 0.00008 0.00000 0.00136 0.00136 1.82382 A1 1.84638 0.00001 0.00000 -0.00023 -0.00023 1.84615 A2 1.93989 -0.00000 0.00000 -0.00016 -0.00016 1.93973 A3 1.93949 0.00000 0.00000 -0.00052 -0.00052 1.93897 A4 1.91115 -0.00000 0.00000 0.00005 0.00005 1.91120 A5 1.91124 -0.00000 0.00000 0.00055 0.00055 1.91180 A6 1.91441 -0.00000 0.00000 0.00031 0.00031 1.91472 A7 2.06725 0.00007 0.00000 0.00047 0.00047 2.06772 A8 2.17366 -0.00001 0.00000 -0.00010 -0.00010 2.17356 A9 2.02619 0.00000 0.00000 -0.00014 -0.00014 2.02605 A10 2.08333 0.00001 0.00000 0.00024 0.00024 2.08357 A11 2.09030 -0.00000 0.00000 -0.00018 -0.00019 2.09011 A12 2.11188 0.00001 0.00000 0.00020 0.00020 2.11209 A13 2.08100 -0.00000 0.00000 -0.00002 -0.00002 2.08098 A14 2.12604 -0.00000 0.00000 -0.00006 -0.00006 2.12598 A15 2.06123 -0.00001 0.00000 -0.00077 -0.00077 2.06046 A16 2.09585 0.00001 0.00000 0.00083 0.00083 2.09668 A17 2.15634 -0.00007 0.00000 -0.00226 -0.00226 2.15408 A18 2.04739 0.00003 0.00000 0.00034 0.00034 2.04773 A19 2.07938 0.00004 0.00000 0.00193 0.00193 2.08130 A20 2.16020 0.00007 0.00000 0.00350 0.00349 2.16369 A21 1.99013 -0.00007 0.00000 -0.00355 -0.00355 1.98659 A22 1.67677 0.00003 0.00000 -0.01113 -0.01113 1.66564 A23 2.06714 0.00000 0.00000 0.00188 0.00187 2.06901 A24 1.91103 -0.00004 0.00000 0.00135 0.00135 1.91238 A25 1.43134 -0.00002 0.00000 0.00484 0.00483 1.43617 A26 2.18961 -0.00009 0.00000 -0.00177 -0.00178 2.18783 A27 2.07447 0.00005 0.00000 0.00018 0.00015 2.07462 A28 1.57007 -0.00008 0.00000 -0.00084 -0.00085 1.56922 A29 2.01629 0.00004 0.00000 0.00083 0.00082 2.01711 A30 1.65334 0.00003 0.00000 -0.00574 -0.00575 1.64760 A31 1.55674 0.00010 0.00000 0.01704 0.01704 1.57378 A32 2.16035 -0.00008 0.00000 0.00091 0.00091 2.16126 A33 2.08619 0.00006 0.00000 -0.00056 -0.00056 2.08563 A34 2.03664 0.00002 0.00000 -0.00035 -0.00035 2.03629 A35 2.12291 0.00000 0.00000 0.00018 0.00018 2.12309 A36 2.09021 0.00003 0.00000 0.00231 0.00231 2.09252 A37 2.07002 -0.00003 0.00000 -0.00247 -0.00247 2.06755 A38 2.09387 -0.00001 0.00000 -0.00008 -0.00008 2.09380 A39 2.10569 0.00001 0.00000 0.00031 0.00031 2.10600 A40 2.08360 0.00000 0.00000 -0.00023 -0.00023 2.08337 A41 2.09554 0.00002 0.00000 0.00021 0.00021 2.09575 A42 2.09382 -0.00008 0.00000 -0.00260 -0.00260 2.09122 A43 2.09381 0.00006 0.00000 0.00240 0.00240 2.09620 A44 2.08657 -0.00001 0.00000 -0.00033 -0.00033 2.08623 A45 2.08693 0.00000 0.00000 0.00037 0.00037 2.08730 A46 2.10969 0.00001 0.00000 -0.00004 -0.00004 2.10965 A47 2.13077 -0.00002 0.00000 0.00039 0.00039 2.13116 A48 2.07171 0.00001 0.00000 -0.00031 -0.00031 2.07140 A49 2.08070 0.00001 0.00000 -0.00008 -0.00008 2.08062 A50 2.07738 0.00004 0.00000 0.00146 0.00146 2.07884 A51 2.07847 -0.00002 0.00000 -0.00019 -0.00019 2.07828 A52 2.12733 -0.00002 0.00000 -0.00126 -0.00126 2.12607 A53 2.12384 -0.00003 0.00000 -0.00023 -0.00023 2.12360 A54 2.07987 0.00002 0.00000 0.00000 -0.00000 2.07987 A55 2.07947 0.00001 0.00000 0.00022 0.00022 2.07970 A56 2.09542 -0.00000 0.00000 -0.00013 -0.00013 2.09529 A57 2.07660 -0.00000 0.00000 0.00004 0.00004 2.07664 A58 2.11117 0.00000 0.00000 0.00009 0.00009 2.11126 A59 1.67103 0.00008 0.00000 0.01866 0.01866 1.68969 A60 1.82536 -0.00002 0.00000 -0.00236 -0.00236 1.82299 A61 3.17274 -0.00012 0.00000 -0.00796 -0.00796 3.16477 A62 3.07249 -0.00013 0.00000 -0.03674 -0.03674 3.03575 D1 3.12996 0.00003 0.00000 0.00413 0.00413 3.13410 D2 -1.08023 0.00003 0.00000 0.00397 0.00397 -1.07626 D3 1.05708 0.00003 0.00000 0.00389 0.00389 1.06097 D4 0.01277 -0.00001 0.00000 0.00374 0.00374 0.01651 D5 -3.13172 0.00001 0.00000 0.00380 0.00380 -3.12792 D6 -3.13825 0.00002 0.00000 0.00057 0.00057 -3.13768 D7 0.00587 0.00002 0.00000 0.00059 0.00059 0.00646 D8 0.00633 0.00001 0.00000 0.00052 0.00052 0.00685 D9 -3.13274 0.00000 0.00000 0.00054 0.00054 -3.13220 D10 -3.14080 -0.00003 0.00000 -0.00049 -0.00049 -3.14128 D11 0.00029 -0.00001 0.00000 -0.00022 -0.00022 0.00008 D12 -0.00194 -0.00001 0.00000 -0.00044 -0.00044 -0.00237 D13 3.13915 0.00000 0.00000 -0.00017 -0.00017 3.13898 D14 -0.00200 0.00001 0.00000 0.00086 0.00086 -0.00114 D15 -3.13140 -0.00001 0.00000 0.00005 0.00005 -3.13135 D16 3.13711 0.00002 0.00000 0.00084 0.00084 3.13795 D17 0.00772 -0.00000 0.00000 0.00003 0.00003 0.00774 D18 3.12160 -0.00004 0.00000 -0.00182 -0.00182 3.11979 D19 -0.00652 -0.00003 0.00000 -0.00223 -0.00223 -0.00875 D20 -0.03242 -0.00001 0.00000 -0.00100 -0.00100 -0.03342 D21 3.12264 -0.00000 0.00000 -0.00141 -0.00141 3.12122 D22 -0.39432 0.00003 0.00000 0.00739 0.00738 -0.38694 D23 3.13621 0.00003 0.00000 0.00195 0.00196 3.13817 D24 1.67124 0.00004 0.00000 0.00172 0.00171 1.67296 D25 2.73357 0.00002 0.00000 0.00780 0.00780 2.74136 D26 -0.01908 0.00002 0.00000 0.00236 0.00237 -0.01671 D27 -1.48405 0.00003 0.00000 0.00213 0.00212 -1.48193 D28 0.01103 0.00002 0.00000 0.00231 0.00231 0.01335 D29 -3.13340 0.00000 0.00000 0.00039 0.00039 -3.13301 D30 -3.11771 0.00003 0.00000 0.00195 0.00195 -3.11576 D31 0.02104 0.00001 0.00000 0.00002 0.00002 0.02107 D32 -2.99732 0.00004 0.00000 -0.00148 -0.00149 -2.99880 D33 0.22870 0.00009 0.00000 0.00972 0.00971 0.23841 D34 -1.32565 0.00001 0.00000 -0.00927 -0.00927 -1.33492 D35 -0.26058 0.00003 0.00000 0.00309 0.00309 -0.25749 D36 2.96544 0.00008 0.00000 0.01429 0.01429 2.97973 D37 1.41109 0.00000 0.00000 -0.00470 -0.00469 1.40639 D38 1.33424 -0.00002 0.00000 0.01030 0.01030 1.34455 D39 -1.72292 0.00003 0.00000 0.02150 0.02150 -1.70142 D40 3.00591 -0.00005 0.00000 0.00252 0.00252 3.00843 D41 -2.66810 -0.00011 0.00000 -0.19377 -0.19379 -2.86189 D42 -0.41492 -0.00003 0.00000 -0.19525 -0.19524 -0.61016 D43 1.63437 -0.00004 0.00000 -0.19164 -0.19163 1.44273 D44 -0.01757 0.00003 0.00000 0.01577 0.01578 -0.00180 D45 3.12810 0.00004 0.00000 0.01607 0.01607 -3.13901 D46 3.04209 -0.00002 0.00000 0.00488 0.00488 3.04697 D47 -0.09542 -0.00001 0.00000 0.00518 0.00518 -0.09025 D48 -1.64642 0.00011 0.00000 0.02115 0.02115 -1.62527 D49 1.49926 0.00012 0.00000 0.02145 0.02144 1.52070 D50 -2.47604 0.00006 0.00000 0.23966 0.23968 -2.23637 D51 -0.28245 -0.00003 0.00000 0.23830 0.23830 -0.04416 D52 1.73301 0.00001 0.00000 0.23956 0.23953 1.97254 D53 3.13328 0.00001 0.00000 0.00203 0.00203 3.13532 D54 -0.01877 0.00003 0.00000 0.00560 0.00560 -0.01317 D55 -0.01228 0.00000 0.00000 0.00175 0.00175 -0.01054 D56 3.11885 0.00002 0.00000 0.00531 0.00531 3.12416 D57 -3.13479 -0.00002 0.00000 -0.00239 -0.00238 -3.13717 D58 0.00446 -0.00001 0.00000 -0.00120 -0.00120 0.00326 D59 0.01060 -0.00001 0.00000 -0.00211 -0.00211 0.00848 D60 -3.13334 0.00000 0.00000 -0.00093 -0.00093 -3.13427 D61 0.00612 0.00000 0.00000 -0.00017 -0.00017 0.00595 D62 3.13979 0.00000 0.00000 0.00030 0.00030 3.14009 D63 -3.12513 -0.00001 0.00000 -0.00372 -0.00372 -3.12885 D64 0.00854 -0.00001 0.00000 -0.00325 -0.00325 0.00529 D65 0.00233 -0.00000 0.00000 -0.00114 -0.00114 0.00119 D66 3.13849 -0.00001 0.00000 -0.00085 -0.00085 3.13764 D67 -3.13144 -0.00000 0.00000 -0.00161 -0.00161 -3.13305 D68 0.00472 -0.00000 0.00000 -0.00132 -0.00131 0.00340 D69 -0.00401 -0.00000 0.00000 0.00079 0.00079 -0.00322 D70 3.13668 -0.00000 0.00000 0.00029 0.00029 3.13696 D71 -3.14017 0.00000 0.00000 0.00051 0.00051 -3.13966 D72 0.00051 -0.00000 0.00000 0.00001 0.00001 0.00052 D73 -3.13792 0.00006 0.00000 0.00108 0.00109 -3.13684 D74 0.00550 -0.00007 0.00000 -0.00127 -0.00127 0.00424 D75 -0.00176 0.00006 0.00000 0.00137 0.00137 -0.00039 D76 -3.14152 -0.00007 0.00000 -0.00098 -0.00098 3.14069 D77 -0.00272 0.00001 0.00000 0.00089 0.00089 -0.00184 D78 3.14122 -0.00000 0.00000 -0.00030 -0.00030 3.14092 D79 3.13979 0.00001 0.00000 0.00139 0.00139 3.14118 D80 0.00055 -0.00000 0.00000 0.00021 0.00021 0.00076 D81 -0.00697 -0.00000 0.00000 -0.00102 -0.00102 -0.00799 D82 3.13514 -0.00002 0.00000 -0.00130 -0.00130 3.13384 D83 3.13746 0.00002 0.00000 0.00091 0.00091 3.13837 D84 -0.00362 0.00000 0.00000 0.00063 0.00063 -0.00298 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.310031 0.001800 NO RMS Displacement 0.038453 0.001200 NO Predicted change in Energy=-4.314398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.080467 -0.928028 -0.266467 2 8 0 -6.360287 0.068791 0.462025 3 6 0 -5.010527 0.151060 0.290116 4 6 0 -4.270393 -0.664224 -0.570028 5 6 0 -2.893436 -0.496832 -0.664716 6 6 0 -2.215779 0.473427 0.080559 7 6 0 -0.764549 0.662687 0.028236 8 6 0 0.128015 -0.312771 -0.378632 9 6 0 1.550242 -0.221703 -0.286554 10 6 0 2.239174 0.904861 0.242801 11 6 0 3.610567 0.941689 0.316803 12 6 0 4.366850 -0.147344 -0.143051 13 6 0 3.724068 -1.273363 -0.679715 14 6 0 2.352411 -1.301918 -0.747310 15 1 0 1.861391 -2.173940 -1.163347 16 1 0 4.314133 -2.105606 -1.035394 17 7 0 5.787906 -0.103842 -0.069320 18 8 0 6.445783 -1.074854 -0.485636 19 8 0 6.338355 0.905106 0.409499 20 1 0 4.117679 1.806245 0.720603 21 1 0 1.680875 1.762344 0.593131 22 1 0 -0.252958 -1.191905 -0.887434 23 1 0 -0.405497 1.457448 0.663579 24 6 0 -2.983891 1.287968 0.928364 25 6 0 -4.353792 1.132510 1.039653 26 1 0 -4.934201 1.762597 1.702626 27 1 0 -2.490066 2.055278 1.513817 28 1 0 -2.348325 -1.136994 -1.346948 29 1 0 -4.751909 -1.424977 -1.167847 30 1 0 -8.120936 -0.815386 0.028033 31 1 0 -6.987471 -0.772743 -1.343943 32 1 0 -6.734000 -1.931411 -0.007590 33 8 0 -0.819440 2.294429 -1.475897 34 1 0 0.114022 2.255030 -1.721833 35 1 0 -0.114790 -1.383169 1.667435 36 8 0 -0.185716 -1.917973 2.476068 37 1 0 0.726690 -2.035406 2.767934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429339 0.000000 3 C 2.399764 1.363147 0.000000 4 C 2.838707 2.443379 1.397260 0.000000 5 C 4.227974 3.688974 2.411130 1.390323 0.000000 6 C 5.074415 4.181649 2.821073 2.436996 1.398590 7 C 6.519820 5.643861 4.284703 3.795992 2.521275 8 C 7.235561 6.553652 5.202594 4.416576 3.040541 9 C 8.659587 7.951178 6.596605 5.844311 4.468218 10 C 9.511811 8.642789 7.288938 6.745160 5.397408 11 C 10.868958 10.010043 8.657313 8.091659 6.733110 12 C 11.474570 10.746362 9.392118 8.663223 7.287388 13 C 10.817949 10.237146 8.902961 8.018384 6.662926 14 C 9.452523 8.902384 7.576296 6.655795 5.307908 15 H 9.072680 8.675693 7.398746 6.342715 5.066527 16 H 11.481065 10.996067 9.684978 8.717123 7.394227 17 N 12.896247 12.161032 10.807420 10.086333 8.710604 18 O 13.528822 12.891912 11.547801 10.724372 9.358802 19 O 13.560313 12.726259 11.374531 10.768834 9.399219 20 H 11.569314 10.624188 9.287039 8.839044 7.508595 21 H 9.205332 8.218612 6.889334 6.531367 5.254557 22 H 6.860767 6.380428 5.081796 4.064355 2.739499 23 H 7.149175 6.117884 4.801294 4.578285 3.431241 24 C 4.808347 3.619933 2.409808 2.776927 2.394076 25 C 3.658760 2.343325 1.398696 2.413769 2.773495 26 H 3.965256 2.538068 2.144309 3.390437 3.856690 27 H 5.756849 4.475601 3.387656 3.861044 3.379642 28 H 4.858423 4.563128 3.380293 2.126373 1.082771 29 H 2.545903 2.733990 2.162506 1.080736 2.137409 30 H 1.087195 2.017426 3.267621 3.899642 5.282816 31 H 1.092573 2.088794 2.726145 2.827231 4.159159 32 H 1.092627 2.088303 2.719499 2.826917 4.152080 33 O 7.144747 6.277737 5.027728 4.635008 3.570800 34 H 8.000664 7.173949 5.893694 5.391827 4.211299 35 H 7.243465 6.524372 5.312166 4.774113 3.734353 36 O 7.485926 6.791828 5.686659 5.247397 4.383596 37 H 8.448999 7.744036 6.620867 6.163843 5.220690 6 7 8 9 10 6 C 0.000000 7 C 1.464455 0.000000 8 C 2.514426 1.383376 0.000000 9 C 3.847193 2.497898 1.428111 0.000000 10 C 4.478735 3.021098 2.515114 1.422670 0.000000 11 C 5.849905 4.393489 3.766360 2.441814 1.373881 12 C 6.615615 5.197763 4.248598 2.821241 2.404791 13 C 6.237875 4.939349 3.734299 2.446648 2.792957 14 C 4.970471 3.765180 2.462168 1.422194 2.421367 15 H 5.017885 4.044982 2.661638 2.162593 3.405728 16 H 7.108904 5.881136 4.600997 3.427673 3.873260 17 N 8.025876 6.597859 5.672185 4.244864 3.702485 18 O 8.817052 7.434514 6.364465 4.973311 4.705895 19 O 8.571334 7.117258 6.377515 4.967918 4.102569 20 H 6.503749 5.061940 4.649297 3.423254 2.137655 21 H 4.136176 2.740155 2.767996 2.174247 1.081529 22 H 2.750093 2.130654 1.084848 2.133982 3.447402 23 H 2.141339 1.078992 2.122384 2.747219 2.734354 24 C 1.404367 2.475215 3.735581 4.930872 5.281778 25 C 2.434204 3.758506 4.918025 6.200834 6.644848 26 H 3.418023 4.625947 5.853616 7.066986 7.370489 27 H 2.152142 2.669021 4.005417 4.974944 5.030373 28 H 2.156108 2.763753 2.783746 4.142587 5.267032 29 H 3.405056 4.657038 5.066905 6.476238 7.502887 30 H 6.044392 7.503408 8.274249 9.694489 10.504154 31 H 5.133340 6.532082 7.195383 8.620572 9.511208 32 H 5.119115 6.508839 7.060094 8.463427 9.414085 33 O 2.772790 2.219912 2.983145 3.655249 3.773584 34 H 3.442485 2.523922 2.897929 3.202649 3.193590 35 H 3.221689 2.700868 2.321873 2.817696 3.578521 36 O 3.946950 3.603711 3.290047 3.677359 4.340042 37 H 4.708965 4.124251 3.636861 3.646595 4.160418 11 12 13 14 15 11 C 0.000000 12 C 1.403361 0.000000 13 C 2.431540 1.403245 0.000000 14 C 2.783715 2.399195 1.373619 0.000000 15 H 3.867506 3.380151 2.124736 1.083794 0.000000 16 H 3.407264 2.152637 1.080422 2.139453 2.457028 17 N 2.446024 1.423632 2.449446 3.701038 4.571621 18 O 3.570547 2.302087 2.735837 4.108008 4.762765 19 O 2.729608 2.302128 3.573039 4.700735 5.656640 20 H 1.080590 2.150464 3.405849 3.864146 4.947926 21 H 2.115075 3.376882 3.874312 3.411370 4.314178 22 H 4.574847 4.794563 3.983280 2.611452 2.347550 23 H 4.063869 5.099147 5.129822 4.148586 4.654397 24 C 6.631801 7.565807 7.358196 6.163725 6.311641 25 C 7.999371 8.893054 8.602109 7.354783 7.376606 26 H 8.695254 9.672846 9.479358 8.275757 8.360036 27 H 6.315904 7.390132 7.382879 6.311342 6.632395 28 H 6.526667 6.893646 6.110463 4.741697 4.339433 29 H 8.816819 9.264681 8.491375 7.117820 6.655577 30 H 11.865869 12.506812 11.874964 10.513271 10.144550 31 H 10.863505 11.434765 10.743783 9.373867 8.960933 32 H 10.741043 11.244115 10.500285 9.138179 8.676137 33 O 4.966753 5.885264 5.831510 4.850277 5.220235 34 H 4.255200 5.133274 5.154416 4.314159 4.793848 35 H 4.594285 4.989010 4.500889 3.453212 3.541742 36 O 5.220331 5.542631 5.065659 4.148708 4.183481 37 H 4.815380 5.028854 4.631552 3.941816 4.094107 16 17 18 19 20 16 H 0.000000 17 N 2.666901 0.000000 18 O 2.430764 1.244582 0.000000 19 O 3.905071 1.245086 2.175557 0.000000 20 H 4.292400 2.657456 3.895615 2.416659 0.000000 21 H 4.954511 4.559517 5.649582 4.739271 2.440530 22 H 4.659942 6.192352 6.711801 7.037392 5.538696 23 H 6.152785 6.429075 7.394139 6.771202 4.536963 24 C 8.284554 8.937389 9.823496 9.344521 7.123487 25 C 9.482834 10.276791 11.127883 10.713114 8.504207 26 H 10.391892 11.026648 11.930786 11.378839 9.105098 27 H 8.373085 8.700169 9.677031 8.971256 6.659842 28 H 6.739705 8.300481 8.836405 9.094707 7.399097 29 H 9.092520 10.678945 11.223917 11.441646 9.626870 30 H 12.546971 13.927371 14.578082 14.566286 12.535402 31 H 11.384110 12.856218 13.464036 13.545012 11.586107 32 H 11.097206 12.654721 13.216237 13.383059 11.500404 33 O 6.775538 7.168485 8.069458 7.531199 5.425686 34 H 6.093216 6.363021 7.259994 6.716189 4.711281 35 H 5.238564 6.284490 6.911721 6.961443 5.383553 36 O 5.710885 6.741975 7.311588 7.402971 5.955725 37 H 5.228764 6.115297 6.649541 6.760149 5.518030 21 22 23 24 25 21 H 0.000000 22 H 3.828755 0.000000 23 H 2.109709 3.073756 0.000000 24 C 4.700793 4.111556 2.597489 0.000000 25 C 6.083854 5.092486 3.979454 1.383178 0.000000 26 H 6.707474 6.111590 4.656382 2.151387 1.083244 27 H 4.281381 4.616801 2.329320 1.084150 2.133027 28 H 5.329589 2.145865 3.814175 3.385474 3.855958 29 H 7.391940 4.513704 5.527548 3.857468 3.401807 30 H 10.150839 7.930002 8.068314 5.623516 4.359937 31 H 9.236836 6.762970 7.233690 5.043666 4.030854 32 H 9.209496 6.582166 7.210048 5.030282 4.018672 33 O 3.288702 3.580742 2.334361 3.387962 4.491068 34 H 2.838455 3.565426 2.568312 4.189967 5.370961 35 H 3.777935 2.565741 3.026771 3.989102 4.969093 36 O 4.535895 3.441633 3.837562 4.528049 5.361119 37 H 4.479190 3.877230 4.232042 5.310107 6.231688 26 27 28 29 30 26 H 0.000000 27 H 2.468827 0.000000 28 H 4.939057 4.288900 0.000000 29 H 4.293422 4.941602 2.427391 0.000000 30 H 4.427815 6.492685 5.942814 3.626578 0.000000 31 H 4.463793 6.032507 4.653424 2.335413 1.780134 32 H 4.450822 6.018251 4.653937 2.351883 1.780554 33 O 5.226578 3.433158 3.758827 5.421549 8.077413 34 H 6.119965 4.158197 4.208268 6.125899 8.961251 35 H 5.755328 4.181920 3.759759 5.435388 8.191971 36 O 6.057468 4.692833 4.461195 5.862703 8.377130 37 H 6.899666 5.352945 5.214894 6.773333 9.342162 31 32 33 34 35 31 H 0.000000 32 H 1.786784 0.000000 33 O 6.889816 7.415907 0.000000 34 H 7.729257 8.207334 0.966120 0.000000 35 H 7.528264 6.849834 4.888946 4.977548 0.000000 36 O 7.884663 7.003483 5.810677 5.926734 0.972077 37 H 8.832334 7.960920 6.256843 6.240289 1.531208 36 37 36 O 0.000000 37 H 0.965122 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.992029 -0.906906 -0.661933 2 8 0 -6.302858 -0.065813 0.265762 3 6 0 -4.950802 0.061152 0.147465 4 6 0 -4.179722 -0.562519 -0.836815 5 6 0 -2.803447 -0.366995 -0.862043 6 6 0 -2.156797 0.444365 0.075824 7 6 0 -0.707556 0.653706 0.098288 8 6 0 0.207753 -0.214568 -0.469198 9 6 0 1.626070 -0.130117 -0.325159 10 6 0 2.286746 0.876986 0.431966 11 6 0 3.655425 0.911329 0.546370 12 6 0 4.437317 -0.059173 -0.098760 13 6 0 3.822934 -1.063879 -0.861778 14 6 0 2.453727 -1.091370 -0.968286 15 1 0 1.984708 -1.869296 -1.559439 16 1 0 4.432663 -1.804592 -1.358655 17 7 0 5.855554 -0.017772 0.017941 18 8 0 6.536415 -0.882015 -0.563863 19 8 0 6.380612 0.882641 0.698976 20 1 0 4.140917 1.684487 1.124470 21 1 0 1.708539 1.643793 0.929350 22 1 0 -0.149031 -0.980235 -1.149899 23 1 0 -0.374401 1.311604 0.885944 24 6 0 -2.955550 1.069468 1.047156 25 6 0 -4.325320 0.882453 1.091174 26 1 0 -4.929601 1.364724 1.849907 27 1 0 -2.486140 1.711497 1.783929 28 1 0 -2.233868 -0.855693 -1.642521 29 1 0 -4.636636 -1.195576 -1.584115 30 1 0 -8.040464 -0.863945 -0.377447 31 1 0 -6.876529 -0.542292 -1.685374 32 1 0 -6.637502 -1.938316 -0.596072 33 8 0 -0.750885 2.548361 -1.057746 34 1 0 0.188436 2.566688 -1.282974 35 1 0 -0.066843 -1.667966 1.320586 36 8 0 -0.148769 -2.351725 2.006658 37 1 0 0.758262 -2.515669 2.292800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8975698 0.0964316 0.0938170 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.9602790908 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.33D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.003272 -0.000099 -0.000267 Ang= 0.38 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= 27072048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 826. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2501 495. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 470. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2858 629. Error on total polarization charges = 0.02512 SCF Done: E(RB3LYP) = -1012.42264429 A.U. after 14 cycles NFock= 14 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 0.000309616 0.000322099 0.000112587 2 8 0.000341664 -0.000199474 -0.000146199 3 6 -0.000594105 -0.000122271 -0.000033078 4 6 -0.000055431 0.000021264 0.000011905 5 6 -0.000298665 -0.000116791 -0.000003526 6 6 0.000006569 -0.000434867 -0.000294034 7 6 0.000566753 -0.000616159 -0.000610367 8 6 -0.000872702 0.001066678 0.000525864 9 6 -0.000126492 0.000015945 -0.000071829 10 6 0.000174318 0.000053706 0.000152330 11 6 -0.000222309 -0.000007612 -0.000051378 12 6 0.000349514 0.000204419 0.000160807 13 6 0.000133543 0.000032254 0.000002779 14 6 0.000141021 -0.000110155 -0.000050680 15 1 0.000010691 -0.000011378 -0.000004216 16 1 0.000052385 -0.000048960 -0.000011776 17 7 0.000019103 0.000261208 -0.000069226 18 8 -0.000180571 -0.000626954 -0.000209234 19 8 -0.000135171 0.000128558 0.000133090 20 1 -0.000051334 -0.000027595 -0.000004565 21 1 -0.000165607 0.000033494 -0.000027462 22 1 0.000024454 0.000003171 0.000090889 23 1 0.000420443 0.000103324 0.000234751 24 6 0.000022241 -0.000053505 0.000117697 25 6 0.000071726 0.000046700 -0.000033547 26 1 0.000009343 0.000012186 -0.000007853 27 1 -0.000006736 0.000023807 0.000012450 28 1 0.000087653 -0.000008574 0.000046622 29 1 -0.000032887 -0.000006866 -0.000002386 30 1 0.000014964 0.000006425 0.000011816 31 1 -0.000012702 0.000002597 0.000004002 32 1 0.000002942 0.000002879 -0.000014840 33 8 0.000575048 0.000040028 -0.000017143 34 1 -0.000551244 -0.000014363 0.000087187 35 1 -0.000137662 0.000141563 -0.000339069 36 8 0.000704636 -0.000050701 0.000351396 37 1 -0.000595011 -0.000066081 -0.000053764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066678 RMS 0.000259412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001442151 RMS 0.000190927 Search for a saddle point. Step number 91 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 62 86 87 88 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 --- -0.06037 0.00007 0.00046 0.00228 0.00276 Eigenvalues --- 0.00412 0.00527 0.00585 0.00859 0.01029 Eigenvalues --- 0.01152 0.01330 0.01440 0.01526 0.01618 Eigenvalues --- 0.01706 0.01721 0.01741 0.01853 0.02004 Eigenvalues --- 0.02065 0.02112 0.02211 0.02299 0.02356 Eigenvalues --- 0.02482 0.02595 0.02680 0.02710 0.02722 Eigenvalues --- 0.02825 0.03014 0.03751 0.04597 0.06231 Eigenvalues --- 0.07087 0.07749 0.08412 0.08495 0.10059 Eigenvalues --- 0.10335 0.10444 0.10765 0.11113 0.11232 Eigenvalues --- 0.11446 0.11600 0.11781 0.12005 0.12601 Eigenvalues --- 0.13132 0.14061 0.14812 0.15471 0.15643 Eigenvalues --- 0.16291 0.16758 0.17096 0.17275 0.18015 Eigenvalues --- 0.18843 0.19206 0.19341 0.19843 0.21587 Eigenvalues --- 0.23074 0.23888 0.26787 0.27617 0.27886 Eigenvalues --- 0.28997 0.29814 0.30002 0.32204 0.33035 Eigenvalues --- 0.33195 0.33483 0.33747 0.33871 0.33943 Eigenvalues --- 0.34664 0.34749 0.34871 0.35113 0.35208 Eigenvalues --- 0.35769 0.35997 0.36084 0.36709 0.38109 Eigenvalues --- 0.39056 0.39706 0.41111 0.41528 0.42445 Eigenvalues --- 0.42973 0.43213 0.43520 0.43696 0.45039 Eigenvalues --- 0.45921 0.47356 0.48161 0.48761 0.54377 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84683 -0.19449 -0.18263 0.14862 0.12685 D36 R14 D23 D24 D38 1 0.12034 -0.11671 -0.10883 0.10693 -0.10504 RFO step: Lambda0=1.422747859D-07 Lambda=-4.90612465D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02178882 RMS(Int)= 0.00251608 Iteration 2 RMS(Cart)= 0.00262330 RMS(Int)= 0.00001474 Iteration 3 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70106 -0.00045 0.00000 -0.00177 -0.00177 2.69929 R2 2.05450 -0.00001 0.00000 0.00002 0.00002 2.05452 R3 2.06466 -0.00001 0.00000 0.00007 0.00007 2.06474 R4 2.06477 -0.00000 0.00000 0.00007 0.00007 2.06484 R5 2.57598 -0.00066 0.00000 -0.00217 -0.00217 2.57380 R6 2.64044 -0.00005 0.00000 0.00001 0.00001 2.64045 R7 2.64315 0.00002 0.00000 0.00025 0.00025 2.64340 R8 2.62733 0.00002 0.00000 0.00002 0.00002 2.62734 R9 2.04229 0.00002 0.00000 0.00003 0.00003 2.04232 R10 2.64295 0.00018 0.00000 0.00031 0.00031 2.64326 R11 2.04614 0.00002 0.00000 0.00009 0.00009 2.04623 R12 2.76742 0.00020 0.00000 0.00115 0.00115 2.76857 R13 2.65387 -0.00000 0.00000 0.00030 0.00030 2.65417 R14 2.61420 -0.00144 0.00000 -0.00401 -0.00401 2.61019 R15 2.03900 0.00035 0.00000 0.00117 0.00117 2.04017 R16 4.19503 -0.00003 0.00000 -0.00024 -0.00024 4.19479 R17 2.69874 -0.00001 0.00000 -0.00033 -0.00033 2.69841 R18 2.05007 -0.00005 0.00000 -0.00008 -0.00008 2.04998 R19 4.38770 -0.00005 0.00000 0.00324 0.00324 4.39094 R20 2.68846 0.00006 0.00000 0.00020 0.00020 2.68865 R21 2.68756 0.00015 0.00000 0.00033 0.00033 2.68789 R22 2.59626 0.00003 0.00000 -0.00002 -0.00002 2.59624 R23 2.04379 0.00010 0.00000 0.00039 0.00039 2.04418 R24 2.65197 0.00020 0.00000 0.00039 0.00039 2.65235 R25 2.04202 -0.00005 0.00000 -0.00006 -0.00006 2.04196 R26 2.65175 -0.00010 0.00000 0.00007 0.00007 2.65182 R27 2.69028 -0.00031 0.00000 -0.00105 -0.00105 2.68922 R28 2.59576 -0.00007 0.00000 -0.00018 -0.00018 2.59559 R29 2.04170 0.00007 0.00000 0.00011 0.00011 2.04181 R30 2.04807 0.00000 0.00000 0.00005 0.00005 2.04812 R31 2.35192 0.00046 0.00000 0.00119 0.00119 2.35311 R32 2.35287 0.00010 0.00000 -0.00012 -0.00012 2.35275 R33 2.61383 -0.00009 0.00000 -0.00032 -0.00032 2.61351 R34 2.04875 0.00002 0.00000 0.00005 0.00005 2.04880 R35 2.04703 -0.00000 0.00000 0.00001 0.00001 2.04705 R36 1.82570 -0.00056 0.00000 -0.00149 -0.00149 1.82421 R37 1.83696 0.00030 0.00000 0.00084 0.00084 1.83780 R38 1.82382 -0.00057 0.00000 -0.00162 -0.00162 1.82219 A1 1.84615 -0.00003 0.00000 0.00030 0.00030 1.84645 A2 1.93973 0.00002 0.00000 0.00005 0.00005 1.93978 A3 1.93897 0.00001 0.00000 0.00067 0.00067 1.93964 A4 1.91120 0.00000 0.00000 -0.00001 -0.00001 1.91119 A5 1.91180 0.00000 0.00000 -0.00068 -0.00068 1.91112 A6 1.91472 -0.00001 0.00000 -0.00033 -0.00033 1.91439 A7 2.06772 -0.00028 0.00000 -0.00040 -0.00040 2.06732 A8 2.17356 -0.00003 0.00000 0.00008 0.00008 2.17363 A9 2.02605 -0.00001 0.00000 0.00013 0.00013 2.02618 A10 2.08357 0.00005 0.00000 -0.00020 -0.00020 2.08337 A11 2.09011 -0.00004 0.00000 0.00012 0.00012 2.09023 A12 2.11209 -0.00000 0.00000 -0.00014 -0.00014 2.11194 A13 2.08098 0.00005 0.00000 0.00003 0.00003 2.08101 A14 2.12598 0.00000 0.00000 0.00007 0.00007 2.12606 A15 2.06046 0.00008 0.00000 0.00079 0.00079 2.06125 A16 2.09668 -0.00008 0.00000 -0.00086 -0.00086 2.09583 A17 2.15408 0.00035 0.00000 0.00282 0.00282 2.15690 A18 2.04773 -0.00004 0.00000 -0.00025 -0.00025 2.04748 A19 2.08130 -0.00031 0.00000 -0.00257 -0.00256 2.07874 A20 2.16369 -0.00027 0.00000 -0.00136 -0.00136 2.16233 A21 1.98659 0.00038 0.00000 0.00354 0.00354 1.99013 A22 1.66564 0.00008 0.00000 0.00135 0.00135 1.66699 A23 2.06901 -0.00016 0.00000 -0.00268 -0.00268 2.06633 A24 1.91238 0.00013 0.00000 0.00155 0.00156 1.91393 A25 1.43617 -0.00001 0.00000 -0.00120 -0.00120 1.43497 A26 2.18783 0.00012 0.00000 0.00121 0.00120 2.18903 A27 2.07462 -0.00005 0.00000 0.00008 0.00009 2.07471 A28 1.56922 -0.00013 0.00000 -0.00599 -0.00599 1.56323 A29 2.01711 -0.00006 0.00000 -0.00095 -0.00095 2.01616 A30 1.64760 0.00008 0.00000 -0.00004 -0.00004 1.64756 A31 1.57378 0.00001 0.00000 0.00273 0.00273 1.57651 A32 2.16126 -0.00003 0.00000 -0.00045 -0.00045 2.16080 A33 2.08563 0.00002 0.00000 0.00036 0.00036 2.08598 A34 2.03629 0.00001 0.00000 0.00010 0.00010 2.03639 A35 2.12309 -0.00004 0.00000 -0.00002 -0.00002 2.12307 A36 2.09252 -0.00012 0.00000 -0.00151 -0.00151 2.09101 A37 2.06755 0.00016 0.00000 0.00152 0.00152 2.06907 A38 2.09380 -0.00001 0.00000 0.00004 0.00004 2.09384 A39 2.10600 -0.00003 0.00000 -0.00043 -0.00043 2.10557 A40 2.08337 0.00004 0.00000 0.00039 0.00039 2.08376 A41 2.09575 0.00001 0.00000 -0.00025 -0.00025 2.09550 A42 2.09122 0.00069 0.00000 0.00326 0.00326 2.09448 A43 2.09620 -0.00070 0.00000 -0.00301 -0.00301 2.09320 A44 2.08623 0.00004 0.00000 0.00041 0.00041 2.08664 A45 2.08730 -0.00004 0.00000 -0.00045 -0.00045 2.08686 A46 2.10965 0.00000 0.00000 0.00004 0.00004 2.10969 A47 2.13116 -0.00000 0.00000 -0.00028 -0.00028 2.13088 A48 2.07140 0.00002 0.00000 0.00020 0.00020 2.07160 A49 2.08062 -0.00002 0.00000 0.00008 0.00008 2.08070 A50 2.07884 -0.00062 0.00000 -0.00206 -0.00206 2.07678 A51 2.07828 0.00008 0.00000 0.00012 0.00012 2.07840 A52 2.12607 0.00054 0.00000 0.00194 0.00194 2.12801 A53 2.12360 0.00001 0.00000 0.00012 0.00012 2.12373 A54 2.07987 0.00001 0.00000 0.00008 0.00008 2.07995 A55 2.07970 -0.00002 0.00000 -0.00019 -0.00019 2.07951 A56 2.09529 0.00003 0.00000 0.00017 0.00017 2.09546 A57 2.07664 -0.00000 0.00000 -0.00011 -0.00011 2.07653 A58 2.11126 -0.00002 0.00000 -0.00006 -0.00006 2.11120 A59 1.68969 0.00002 0.00000 -0.00232 -0.00232 1.68737 A60 1.82299 0.00033 0.00000 0.00283 0.00283 1.82582 A61 3.16477 -0.00006 0.00000 0.00479 0.00479 3.16957 A62 3.03575 0.00012 0.00000 0.01106 0.01106 3.04682 D1 3.13410 -0.00002 0.00000 -0.00103 -0.00103 3.13307 D2 -1.07626 -0.00002 0.00000 -0.00083 -0.00083 -1.07710 D3 1.06097 -0.00001 0.00000 -0.00076 -0.00076 1.06021 D4 0.01651 -0.00009 0.00000 -0.00983 -0.00983 0.00668 D5 -3.12792 -0.00008 0.00000 -0.00902 -0.00902 -3.13694 D6 -3.13768 -0.00001 0.00000 0.00034 0.00034 -3.13734 D7 0.00646 -0.00001 0.00000 -0.00000 -0.00000 0.00646 D8 0.00685 -0.00001 0.00000 -0.00050 -0.00050 0.00634 D9 -3.13220 -0.00002 0.00000 -0.00084 -0.00084 -3.13304 D10 -3.14128 0.00001 0.00000 -0.00040 -0.00040 3.14151 D11 0.00008 -0.00000 0.00000 -0.00064 -0.00064 -0.00056 D12 -0.00237 0.00001 0.00000 0.00037 0.00037 -0.00200 D13 3.13898 0.00000 0.00000 0.00014 0.00014 3.13912 D14 -0.00114 -0.00002 0.00000 -0.00079 -0.00079 -0.00193 D15 -3.13135 -0.00001 0.00000 -0.00136 -0.00136 -3.13271 D16 3.13795 -0.00001 0.00000 -0.00046 -0.00046 3.13749 D17 0.00774 -0.00001 0.00000 -0.00103 -0.00103 0.00671 D18 3.11979 0.00004 0.00000 0.00232 0.00233 3.12211 D19 -0.00875 0.00005 0.00000 0.00214 0.00214 -0.00662 D20 -0.03342 0.00004 0.00000 0.00292 0.00292 -0.03050 D21 3.12122 0.00004 0.00000 0.00273 0.00273 3.12395 D22 -0.38694 -0.00007 0.00000 0.00447 0.00447 -0.38247 D23 3.13817 0.00008 0.00000 0.00639 0.00639 -3.13862 D24 1.67296 0.00004 0.00000 0.00694 0.00694 1.67990 D25 2.74136 -0.00008 0.00000 0.00468 0.00468 2.74604 D26 -0.01671 0.00007 0.00000 0.00660 0.00660 -0.01011 D27 -1.48193 0.00003 0.00000 0.00715 0.00715 -1.47478 D28 0.01335 -0.00005 0.00000 -0.00227 -0.00227 0.01108 D29 -3.13301 -0.00001 0.00000 -0.00033 -0.00033 -3.13335 D30 -3.11576 -0.00005 0.00000 -0.00249 -0.00249 -3.11825 D31 0.02107 -0.00001 0.00000 -0.00055 -0.00055 0.02051 D32 -2.99880 0.00003 0.00000 -0.00026 -0.00026 -2.99906 D33 0.23841 -0.00001 0.00000 -0.00469 -0.00469 0.23372 D34 -1.33492 0.00005 0.00000 -0.00450 -0.00450 -1.33942 D35 -0.25749 -0.00002 0.00000 -0.00100 -0.00099 -0.25848 D36 2.97973 -0.00007 0.00000 -0.00543 -0.00542 2.97430 D37 1.40639 -0.00001 0.00000 -0.00524 -0.00524 1.40116 D38 1.34455 -0.00002 0.00000 -0.00257 -0.00257 1.34198 D39 -1.70142 -0.00007 0.00000 -0.00700 -0.00700 -1.70842 D40 3.00843 -0.00001 0.00000 -0.00681 -0.00681 3.00162 D41 -2.86189 0.00023 0.00000 0.02492 0.02491 -2.83698 D42 -0.61016 0.00003 0.00000 0.02473 0.02473 -0.58543 D43 1.44273 -0.00014 0.00000 0.02154 0.02154 1.46427 D44 -0.00180 -0.00004 0.00000 -0.00196 -0.00196 -0.00376 D45 -3.13901 -0.00005 0.00000 -0.00235 -0.00235 -3.14137 D46 3.04697 0.00001 0.00000 0.00238 0.00238 3.04935 D47 -0.09025 -0.00000 0.00000 0.00199 0.00199 -0.08825 D48 -1.62527 0.00005 0.00000 0.00531 0.00531 -1.61996 D49 1.52070 0.00004 0.00000 0.00492 0.00492 1.52562 D50 -2.23637 -0.00008 0.00000 -0.19842 -0.19844 -2.43480 D51 -0.04416 0.00003 0.00000 -0.19815 -0.19814 -0.24230 D52 1.97254 -0.00003 0.00000 -0.19870 -0.19869 1.77385 D53 3.13532 -0.00000 0.00000 -0.00033 -0.00033 3.13498 D54 -0.01317 -0.00003 0.00000 -0.00167 -0.00166 -0.01484 D55 -0.01054 0.00001 0.00000 0.00005 0.00005 -0.01049 D56 3.12416 -0.00001 0.00000 -0.00129 -0.00129 3.12287 D57 -3.13717 0.00001 0.00000 0.00073 0.00073 -3.13644 D58 0.00326 0.00000 0.00000 0.00053 0.00053 0.00378 D59 0.00848 0.00000 0.00000 0.00037 0.00037 0.00886 D60 -3.13427 -0.00001 0.00000 0.00017 0.00017 -3.13410 D61 0.00595 -0.00002 0.00000 -0.00058 -0.00058 0.00537 D62 3.14009 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D63 -3.12885 0.00001 0.00000 0.00075 0.00075 -3.12810 D64 0.00529 0.00002 0.00000 0.00132 0.00132 0.00662 D65 0.00119 0.00001 0.00000 0.00070 0.00070 0.00188 D66 3.13764 0.00002 0.00000 0.00105 0.00105 3.13869 D67 -3.13305 0.00000 0.00000 0.00014 0.00014 -3.13291 D68 0.00340 0.00001 0.00000 0.00049 0.00049 0.00389 D69 -0.00322 -0.00000 0.00000 -0.00029 -0.00029 -0.00351 D70 3.13696 0.00000 0.00000 -0.00004 -0.00004 3.13692 D71 -3.13966 -0.00001 0.00000 -0.00066 -0.00066 -3.14032 D72 0.00052 -0.00001 0.00000 -0.00042 -0.00042 0.00011 D73 -3.13684 -0.00008 0.00000 -0.00135 -0.00135 -3.13819 D74 0.00424 0.00007 0.00000 -0.00028 -0.00028 0.00396 D75 -0.00039 -0.00007 0.00000 -0.00099 -0.00099 -0.00138 D76 3.14069 0.00007 0.00000 0.00008 0.00008 3.14077 D77 -0.00184 -0.00000 0.00000 -0.00026 -0.00026 -0.00209 D78 3.14092 0.00001 0.00000 -0.00005 -0.00005 3.14088 D79 3.14118 -0.00001 0.00000 -0.00050 -0.00050 3.14068 D80 0.00076 -0.00000 0.00000 -0.00029 -0.00029 0.00046 D81 -0.00799 0.00002 0.00000 0.00106 0.00106 -0.00693 D82 3.13384 0.00003 0.00000 0.00130 0.00130 3.13514 D83 3.13837 -0.00002 0.00000 -0.00088 -0.00088 3.13749 D84 -0.00298 -0.00001 0.00000 -0.00064 -0.00064 -0.00362 Item Value Threshold Converged? Maximum Force 0.001442 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.217945 0.001800 NO RMS Displacement 0.021671 0.001200 NO Predicted change in Energy=-2.742211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.080229 -0.923139 -0.268150 2 8 0 -6.359518 0.069947 0.463072 3 6 0 -5.010778 0.150649 0.291535 4 6 0 -4.270264 -0.670557 -0.562638 5 6 0 -2.893147 -0.504460 -0.657397 6 6 0 -2.215525 0.471047 0.081333 7 6 0 -0.764187 0.664232 0.029325 8 6 0 0.128384 -0.309111 -0.375370 9 6 0 1.550465 -0.217321 -0.284437 10 6 0 2.238867 0.911749 0.240526 11 6 0 3.610236 0.949616 0.314217 12 6 0 4.367198 -0.141183 -0.140935 13 6 0 3.724704 -1.269463 -0.673276 14 6 0 2.353177 -1.299081 -0.741149 15 1 0 1.862702 -2.172984 -1.153931 16 1 0 4.315418 -2.102869 -1.025308 17 7 0 5.787858 -0.101342 -0.068239 18 8 0 6.440898 -1.078018 -0.480784 19 8 0 6.341495 0.907881 0.406135 20 1 0 4.116497 1.816185 0.714674 21 1 0 1.678675 1.770172 0.586134 22 1 0 -0.251702 -1.191649 -0.878819 23 1 0 -0.403559 1.459431 0.664275 24 6 0 -2.983959 1.290364 0.924493 25 6 0 -4.353869 1.136342 1.035575 26 1 0 -4.934471 1.770966 1.694049 27 1 0 -2.490490 2.061596 1.505124 28 1 0 -2.346918 -1.149860 -1.333850 29 1 0 -4.751701 -1.435197 -1.155568 30 1 0 -8.120579 -0.811101 0.027039 31 1 0 -6.987499 -0.764227 -1.345159 32 1 0 -6.734973 -1.928003 -0.013270 33 8 0 -0.820200 2.297354 -1.473084 34 1 0 0.107711 2.242237 -1.733483 35 1 0 -0.114131 -1.361876 1.681794 36 8 0 -0.181207 -1.880507 2.501746 37 1 0 0.724352 -2.150737 2.693422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428401 0.000000 3 C 2.397686 1.361998 0.000000 4 C 2.836622 2.442419 1.397266 0.000000 5 C 4.225928 3.687971 2.411225 1.390331 0.000000 6 C 5.072597 4.180823 2.821396 2.437193 1.398752 7 C 6.519251 5.643496 4.285564 3.797981 2.523865 8 C 7.235513 6.552828 5.202608 4.417445 3.040946 9 C 8.659523 7.950417 6.596746 5.844973 4.468471 10 C 9.511631 8.642360 7.289666 6.746669 5.399025 11 C 10.868873 10.009594 8.657987 8.092967 6.734416 12 C 11.474809 10.745783 9.392478 8.663938 7.287751 13 C 10.818071 10.236056 8.902597 8.018132 6.661939 14 C 9.452736 8.901430 7.576015 6.655591 5.306822 15 H 9.073188 8.674696 7.398201 6.341939 5.064446 16 H 11.481543 10.995029 9.684542 8.716623 7.392812 17 N 12.895852 12.160197 10.807566 10.086341 8.710308 18 O 13.523686 12.886402 11.543266 10.719222 9.353318 19 O 13.562817 12.728752 11.378077 10.772160 9.402363 20 H 11.568774 10.623538 9.287638 8.840429 7.510199 21 H 9.203376 8.216962 6.889008 6.531976 5.255652 22 H 6.861035 6.379476 5.081368 4.064523 2.738337 23 H 7.150104 6.119199 4.803989 4.581874 3.435365 24 C 4.806394 3.618940 2.409893 2.776932 2.394163 25 C 3.657076 2.342560 1.398827 2.413744 2.773463 26 H 3.963926 2.537623 2.144364 3.390404 3.856665 27 H 5.754898 4.474586 3.387679 3.861075 3.379834 28 H 4.857093 4.562654 3.380732 2.126913 1.082818 29 H 2.543964 2.733226 2.162437 1.080750 2.137445 30 H 1.087206 2.016855 3.265851 3.897743 5.280959 31 H 1.092611 2.088038 2.724553 2.829219 4.159834 32 H 1.092665 2.087982 2.717820 2.820951 4.147409 33 O 7.142227 6.276471 5.028237 4.641158 3.579471 34 H 7.989574 7.167200 5.888495 5.387199 4.208022 35 H 7.247158 6.522290 5.310152 4.773766 3.732279 36 O 7.495691 6.792053 5.686421 5.251173 4.385009 37 H 8.437380 7.751588 6.630019 6.143211 5.198511 6 7 8 9 10 6 C 0.000000 7 C 1.465062 0.000000 8 C 2.512198 1.381252 0.000000 9 C 3.845819 2.496637 1.427938 0.000000 10 C 4.478970 3.020630 2.514749 1.422773 0.000000 11 C 5.850022 4.392970 3.766060 2.441881 1.373870 12 C 6.614868 5.196999 4.248612 2.821414 2.404990 13 C 6.235795 4.937911 3.734239 2.446531 2.792926 14 C 4.968187 3.763800 2.462426 1.422370 2.421678 15 H 5.014849 4.043567 2.662337 2.162898 3.406111 16 H 7.106540 5.879752 4.601221 3.427702 3.873283 17 N 8.025220 6.597342 5.671609 4.244490 3.703651 18 O 8.811881 7.430269 6.360044 4.969475 4.704947 19 O 8.574318 7.119837 6.379229 4.969602 4.105972 20 H 6.504232 5.061401 4.648669 3.423141 2.137362 21 H 4.136103 2.738743 2.766100 2.173583 1.081734 22 H 2.746462 2.128769 1.084804 2.133169 3.446759 23 H 2.144749 1.079610 2.119332 2.744042 2.731654 24 C 1.404525 2.474016 3.732914 4.929060 5.281010 25 C 2.434278 3.757824 4.916370 6.199677 6.644299 26 H 3.418085 4.624655 5.851642 7.065556 7.369379 27 H 2.152355 2.666596 4.001876 4.972456 5.028734 28 H 2.155770 2.766625 2.784361 4.142523 5.268616 29 H 3.405272 4.659596 5.068729 6.477607 7.505017 30 H 6.042889 7.502874 8.274015 9.694261 10.503900 31 H 5.131522 6.531410 7.196070 8.620967 9.510474 32 H 5.117597 6.509361 7.060992 8.464541 9.415859 33 O 2.774625 2.219788 2.983026 3.654658 3.770179 34 H 3.439200 2.521467 2.890375 3.198546 3.195110 35 H 3.215111 2.694131 2.323587 2.819034 3.575363 36 O 3.940387 3.595612 3.292861 3.678001 4.332040 37 H 4.726482 4.151772 3.628257 3.645299 4.205863 11 12 13 14 15 11 C 0.000000 12 C 1.403566 0.000000 13 C 2.431575 1.403283 0.000000 14 C 2.783996 2.399431 1.373524 0.000000 15 H 3.867811 3.380367 2.124719 1.083818 0.000000 16 H 3.407238 2.152443 1.080479 2.139441 2.457087 17 N 2.448025 1.423077 2.446872 3.699246 4.569167 18 O 3.571550 2.300736 2.729728 4.101965 4.755203 19 O 2.733125 2.301667 3.571212 4.700386 5.655540 20 H 1.080560 2.150862 3.406044 3.864402 4.948207 21 H 2.116171 3.377879 3.874497 3.411298 4.313951 22 H 4.574157 4.793974 3.982475 2.610726 2.347213 23 H 4.061158 5.096122 5.126253 4.145384 4.651479 24 C 6.631135 7.564653 7.356068 6.161543 6.309100 25 C 7.998886 8.892315 8.600663 7.353401 7.375048 26 H 8.694283 9.671842 9.477855 8.274370 8.358665 27 H 6.314556 7.388480 7.380381 6.308804 6.629670 28 H 6.527757 6.893464 6.108622 4.739669 4.335903 29 H 8.818707 9.265975 8.491733 7.118256 6.655424 30 H 11.865691 12.506862 11.874817 10.513221 10.144719 31 H 10.862908 11.435362 10.745138 9.375454 8.963661 32 H 10.742964 11.245765 10.501149 9.138918 8.676470 33 O 4.963830 5.884742 5.832498 4.851845 5.223384 34 H 4.258124 5.134212 5.151573 4.309034 4.786444 35 H 4.591750 4.989463 4.504614 3.458643 3.550648 36 O 5.212477 5.540488 5.070531 4.156625 4.198462 37 H 4.858100 5.034106 4.594934 3.895468 4.012289 16 17 18 19 20 16 H 0.000000 17 N 2.662738 0.000000 18 O 2.421671 1.245211 0.000000 19 O 3.901107 1.245020 2.177223 0.000000 20 H 4.292563 2.661449 3.899791 2.422979 0.000000 21 H 4.954756 4.562472 5.650599 4.745296 2.441642 22 H 4.659438 6.190484 6.705388 7.037711 5.537820 23 H 6.149262 6.426993 7.388938 6.772489 4.534394 24 C 8.282310 8.936842 9.818959 9.347678 7.122990 25 C 9.481364 10.276424 11.123386 10.716305 8.503662 26 H 10.390473 11.026311 11.926677 11.382049 9.103914 27 H 8.370558 8.699703 9.673195 8.974564 6.658627 28 H 6.737221 8.299142 8.829416 9.096723 7.400650 29 H 9.092602 10.679128 11.218609 11.444996 9.628823 30 H 12.547116 13.926862 14.572774 14.568810 12.534812 31 H 11.386404 12.856116 13.459846 13.547143 11.584480 32 H 11.098015 12.655474 13.211534 13.387015 11.502315 33 O 6.777687 7.168945 8.068540 7.533391 5.421143 34 H 6.089848 6.366276 7.259655 6.724472 4.716498 35 H 5.243889 6.283712 6.908381 6.960906 5.378997 36 O 5.719195 6.737952 7.306966 7.396780 5.943856 37 H 5.169816 6.120939 6.626101 6.792580 5.581987 21 22 23 24 25 21 H 0.000000 22 H 3.826855 0.000000 23 H 2.106743 3.071226 0.000000 24 C 4.699453 4.108230 2.598992 0.000000 25 C 6.082378 5.090405 3.980854 1.383009 0.000000 26 H 6.705309 6.109424 4.656892 2.151207 1.083252 27 H 4.279183 4.612912 2.329144 1.084178 2.132780 28 H 5.330884 2.144466 3.818056 3.385355 3.856001 29 H 7.393081 4.515075 5.531459 3.857492 3.401792 30 H 10.148938 7.929983 8.069311 5.621961 4.358645 31 H 9.233399 6.765437 7.234000 5.039941 4.026918 32 H 9.210063 6.582112 7.212529 5.030645 4.019943 33 O 3.280651 3.584618 2.333239 3.382936 4.486439 34 H 2.841019 3.556852 2.573601 4.186804 5.366226 35 H 3.771518 2.569950 3.013120 3.980426 4.963272 36 O 4.522852 3.450755 3.818498 4.516366 5.353703 37 H 4.552464 3.825367 4.292195 5.359277 6.272294 26 27 28 29 30 26 H 0.000000 27 H 2.468441 0.000000 28 H 4.939112 4.288804 0.000000 29 H 4.293390 4.941651 2.428206 0.000000 30 H 4.426881 6.491150 5.941543 3.624554 0.000000 31 H 4.458578 6.027643 4.656590 2.341994 1.780167 32 H 4.454112 6.019805 4.648060 2.341168 1.780168 33 O 5.218720 3.422743 3.772737 5.430419 8.075171 34 H 6.115037 4.155942 4.206095 6.121388 8.951373 35 H 5.748959 4.171146 3.758244 5.437192 8.194192 36 O 6.048069 4.676133 4.464968 5.870576 8.384595 37 H 6.957066 5.430563 5.162690 6.731558 9.334721 31 32 33 34 35 31 H 0.000000 32 H 1.786636 0.000000 33 O 6.886598 7.414124 0.000000 34 H 7.715675 8.195874 0.965332 0.000000 35 H 7.534111 6.857791 4.882802 4.970207 0.000000 36 O 7.897491 7.019929 5.801905 5.917571 0.972522 37 H 8.815055 7.938345 6.287362 6.267053 1.532562 36 37 36 O 0.000000 37 H 0.964262 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.992140 -0.902289 -0.666008 2 8 0 -6.302223 -0.066978 0.264907 3 6 0 -4.951169 0.058377 0.146679 4 6 0 -4.179967 -0.570794 -0.834006 5 6 0 -2.803490 -0.376668 -0.859408 6 6 0 -2.156574 0.439532 0.074307 7 6 0 -0.707257 0.652428 0.098019 8 6 0 0.207795 -0.213410 -0.468429 9 6 0 1.626010 -0.128451 -0.325410 10 6 0 2.286449 0.880666 0.429434 11 6 0 3.655116 0.915719 0.543626 12 6 0 4.437395 -0.056503 -0.098884 13 6 0 3.823005 -1.062965 -0.859648 14 6 0 2.453933 -1.091087 -0.966513 15 1 0 1.985233 -1.870480 -1.556028 16 1 0 4.433155 -1.804815 -1.354431 17 7 0 5.855330 -0.018867 0.015963 18 8 0 6.531161 -0.888606 -0.564861 19 8 0 6.383878 0.881556 0.694161 20 1 0 4.139980 1.690507 1.120012 21 1 0 1.706608 1.648586 0.923633 22 1 0 -0.148363 -0.982321 -1.145723 23 1 0 -0.372340 1.309534 0.886434 24 6 0 -2.955408 1.068775 1.043125 25 6 0 -4.325222 0.883322 1.087090 26 1 0 -4.929499 1.369787 1.843155 27 1 0 -2.486122 1.714349 1.776915 28 1 0 -2.233013 -0.870453 -1.636085 29 1 0 -4.637036 -1.207362 -1.578244 30 1 0 -8.040423 -0.860372 -0.380766 31 1 0 -6.877042 -0.532582 -1.687707 32 1 0 -6.638842 -1.934523 -0.606091 33 8 0 -0.751652 2.549949 -1.053024 34 1 0 0.182645 2.555916 -1.295754 35 1 0 -0.066989 -1.654562 1.333412 36 8 0 -0.145560 -2.325765 2.032777 37 1 0 0.759057 -2.620301 2.190000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8983288 0.0964327 0.0938433 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.1546509585 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.11D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.31D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001111 -0.000039 -0.000012 Ang= 0.13 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= 27036012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1520 1193. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2876 2425. Error on total polarization charges = 0.02513 SCF Done: E(RB3LYP) = -1012.42266456 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087936 -0.000070666 -0.000041120 2 8 -0.000133573 0.000014216 0.000064192 3 6 0.000189932 0.000041867 -0.000032269 4 6 -0.000007136 -0.000001012 -0.000014160 5 6 0.000184700 0.000053757 0.000017920 6 6 0.000076602 0.000147166 0.000227596 7 6 -0.000282297 0.000192617 0.000082340 8 6 0.000054591 -0.000423960 -0.000056472 9 6 0.000230968 -0.000013234 0.000004381 10 6 -0.000031332 -0.000003333 -0.000024448 11 6 0.000063306 0.000004471 0.000022258 12 6 -0.000104254 -0.000101198 -0.000034776 13 6 -0.000065004 -0.000026622 -0.000010184 14 6 -0.000034277 0.000030305 0.000012507 15 1 -0.000005639 0.000006047 0.000001173 16 1 -0.000021419 0.000013825 0.000004726 17 7 -0.000049743 -0.000089395 -0.000074095 18 8 0.000078294 0.000254943 0.000136384 19 8 0.000069179 -0.000082790 -0.000018080 20 1 0.000024251 0.000006444 0.000005328 21 1 0.000071646 -0.000016030 -0.000000837 22 1 0.000019994 0.000009441 -0.000094719 23 1 -0.000199716 -0.000020681 -0.000043440 24 6 -0.000060646 -0.000010122 -0.000012151 25 6 0.000002249 -0.000007076 0.000013409 26 1 -0.000002057 -0.000001372 0.000003275 27 1 0.000001569 -0.000017255 -0.000010778 28 1 -0.000026403 -0.000006312 -0.000022499 29 1 0.000009355 0.000004739 -0.000001704 30 1 -0.000002497 0.000018831 -0.000013635 31 1 0.000015991 0.000004798 -0.000006648 32 1 -0.000003924 0.000014687 0.000009035 33 8 -0.000135128 0.000076185 0.000054653 34 1 0.000171179 -0.000030333 -0.000097824 35 1 0.000089669 -0.000140924 0.000141924 36 8 -0.000310302 0.000200346 -0.000191507 37 1 0.000209809 -0.000032371 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423960 RMS 0.000099882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500133 RMS 0.000079546 Search for a saddle point. Step number 92 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 62 86 87 88 90 91 92 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 0 Eigenvalues --- -0.06011 0.00005 0.00056 0.00214 0.00269 Eigenvalues --- 0.00416 0.00527 0.00584 0.00853 0.01046 Eigenvalues --- 0.01155 0.01327 0.01440 0.01526 0.01618 Eigenvalues --- 0.01707 0.01721 0.01740 0.01850 0.01999 Eigenvalues --- 0.02058 0.02112 0.02211 0.02290 0.02355 Eigenvalues --- 0.02474 0.02587 0.02679 0.02709 0.02718 Eigenvalues --- 0.02777 0.02924 0.03750 0.04591 0.06218 Eigenvalues --- 0.07084 0.07752 0.08412 0.08495 0.10066 Eigenvalues --- 0.10334 0.10445 0.10765 0.11113 0.11232 Eigenvalues --- 0.11440 0.11597 0.11782 0.12003 0.12601 Eigenvalues --- 0.13130 0.14055 0.14822 0.15465 0.15642 Eigenvalues --- 0.16292 0.16759 0.17096 0.17271 0.18016 Eigenvalues --- 0.18843 0.19208 0.19342 0.19843 0.21590 Eigenvalues --- 0.23070 0.23889 0.26777 0.27619 0.27886 Eigenvalues --- 0.29003 0.29804 0.30008 0.32196 0.33036 Eigenvalues --- 0.33191 0.33483 0.33746 0.33871 0.33946 Eigenvalues --- 0.34664 0.34748 0.34867 0.35115 0.35209 Eigenvalues --- 0.35769 0.35997 0.36084 0.36710 0.38106 Eigenvalues --- 0.39057 0.39711 0.41109 0.41530 0.42465 Eigenvalues --- 0.42973 0.43211 0.43519 0.43703 0.45037 Eigenvalues --- 0.45921 0.47364 0.48161 0.48761 0.54377 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84643 0.19435 0.18251 -0.15047 -0.12351 D36 R14 D23 D38 D24 1 -0.11964 0.11681 0.11209 0.10681 -0.10378 RFO step: Lambda0=2.088755282D-08 Lambda=-9.88855629D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00926677 RMS(Int)= 0.00026370 Iteration 2 RMS(Cart)= 0.00026904 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69929 0.00009 0.00000 0.00062 0.00062 2.69990 R2 2.05452 0.00000 0.00000 -0.00001 -0.00001 2.05451 R3 2.06474 0.00000 0.00000 -0.00002 -0.00002 2.06471 R4 2.06484 -0.00001 0.00000 -0.00004 -0.00004 2.06480 R5 2.57380 0.00021 0.00000 0.00083 0.00083 2.57463 R6 2.64045 0.00001 0.00000 -0.00000 -0.00000 2.64045 R7 2.64340 0.00001 0.00000 -0.00010 -0.00010 2.64330 R8 2.62734 0.00001 0.00000 0.00002 0.00002 2.62737 R9 2.04232 -0.00001 0.00000 0.00001 0.00001 2.04233 R10 2.64326 -0.00009 0.00000 -0.00013 -0.00013 2.64313 R11 2.04623 0.00001 0.00000 -0.00002 -0.00002 2.04621 R12 2.76857 -0.00017 0.00000 -0.00061 -0.00061 2.76796 R13 2.65417 0.00000 0.00000 -0.00003 -0.00003 2.65414 R14 2.61019 0.00050 0.00000 0.00175 0.00175 2.61194 R15 2.04017 -0.00011 0.00000 -0.00046 -0.00046 2.03970 R16 4.19479 0.00006 0.00000 0.00152 0.00152 4.19631 R17 2.69841 0.00023 0.00000 0.00091 0.00091 2.69933 R18 2.04998 0.00003 0.00000 0.00006 0.00006 2.05004 R19 4.39094 -0.00006 0.00000 0.00025 0.00025 4.39120 R20 2.68865 0.00001 0.00000 -0.00015 -0.00015 2.68850 R21 2.68789 -0.00004 0.00000 -0.00015 -0.00015 2.68774 R22 2.59624 -0.00002 0.00000 -0.00002 -0.00002 2.59621 R23 2.04418 -0.00005 0.00000 -0.00023 -0.00023 2.04395 R24 2.65235 -0.00006 0.00000 -0.00012 -0.00012 2.65224 R25 2.04196 0.00002 0.00000 0.00004 0.00004 2.04200 R26 2.65182 0.00005 0.00000 -0.00005 -0.00005 2.65177 R27 2.68922 0.00010 0.00000 0.00035 0.00035 2.68957 R28 2.59559 0.00002 0.00000 0.00013 0.00013 2.59571 R29 2.04181 -0.00003 0.00000 -0.00005 -0.00005 2.04176 R30 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R31 2.35311 -0.00021 0.00000 -0.00062 -0.00062 2.35249 R32 2.35275 -0.00004 0.00000 -0.00002 -0.00002 2.35273 R33 2.61351 0.00001 0.00000 0.00007 0.00007 2.61358 R34 2.04880 -0.00002 0.00000 -0.00000 -0.00000 2.04880 R35 2.04705 0.00000 0.00000 -0.00000 -0.00000 2.04704 R36 1.82421 0.00019 0.00000 0.00046 0.00046 1.82467 R37 1.83780 -0.00025 0.00000 -0.00052 -0.00052 1.83728 R38 1.82219 0.00021 0.00000 0.00061 0.00061 1.82280 A1 1.84645 -0.00000 0.00000 -0.00014 -0.00014 1.84631 A2 1.93978 -0.00001 0.00000 0.00002 0.00002 1.93980 A3 1.93964 -0.00001 0.00000 -0.00032 -0.00032 1.93932 A4 1.91119 0.00000 0.00000 -0.00001 -0.00001 1.91118 A5 1.91112 0.00001 0.00000 0.00032 0.00032 1.91145 A6 1.91439 0.00001 0.00000 0.00013 0.00013 1.91452 A7 2.06732 0.00008 0.00000 0.00014 0.00014 2.06746 A8 2.17363 0.00002 0.00000 0.00001 0.00001 2.17365 A9 2.02618 -0.00000 0.00000 -0.00004 -0.00004 2.02613 A10 2.08337 -0.00001 0.00000 0.00003 0.00003 2.08340 A11 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A12 2.11194 0.00001 0.00000 0.00002 0.00002 2.11197 A13 2.08101 -0.00001 0.00000 -0.00005 -0.00005 2.08096 A14 2.12606 0.00000 0.00000 -0.00004 -0.00004 2.12602 A15 2.06125 -0.00003 0.00000 -0.00033 -0.00033 2.06092 A16 2.09583 0.00003 0.00000 0.00037 0.00037 2.09619 A17 2.15690 -0.00026 0.00000 -0.00094 -0.00094 2.15596 A18 2.04748 0.00002 0.00000 0.00002 0.00002 2.04750 A19 2.07874 0.00023 0.00000 0.00091 0.00091 2.07965 A20 2.16233 -0.00003 0.00000 0.00005 0.00005 2.16238 A21 1.99013 -0.00011 0.00000 -0.00125 -0.00125 1.98888 A22 1.66699 0.00007 0.00000 0.00214 0.00214 1.66912 A23 2.06633 0.00013 0.00000 0.00121 0.00121 2.06754 A24 1.91393 -0.00003 0.00000 -0.00102 -0.00102 1.91291 A25 1.43497 -0.00002 0.00000 -0.00144 -0.00144 1.43353 A26 2.18903 0.00004 0.00000 0.00002 0.00002 2.18905 A27 2.07471 0.00000 0.00000 -0.00012 -0.00012 2.07458 A28 1.56323 -0.00009 0.00000 0.00165 0.00165 1.56488 A29 2.01616 -0.00004 0.00000 0.00010 0.00010 2.01626 A30 1.64756 0.00006 0.00000 -0.00223 -0.00223 1.64533 A31 1.57651 0.00004 0.00000 0.00062 0.00062 1.57713 A32 2.16080 0.00006 0.00000 0.00023 0.00023 2.16103 A33 2.08598 -0.00004 0.00000 -0.00030 -0.00030 2.08568 A34 2.03639 -0.00001 0.00000 0.00007 0.00007 2.03646 A35 2.12307 0.00001 0.00000 -0.00010 -0.00010 2.12297 A36 2.09101 0.00005 0.00000 0.00030 0.00030 2.09131 A37 2.06907 -0.00006 0.00000 -0.00020 -0.00020 2.06888 A38 2.09384 0.00001 0.00000 0.00003 0.00003 2.09387 A39 2.10557 0.00001 0.00000 0.00023 0.00023 2.10580 A40 2.08376 -0.00002 0.00000 -0.00026 -0.00026 2.08350 A41 2.09550 -0.00000 0.00000 0.00015 0.00015 2.09565 A42 2.09448 -0.00028 0.00000 -0.00159 -0.00159 2.09289 A43 2.09320 0.00028 0.00000 0.00144 0.00144 2.09464 A44 2.08664 -0.00002 0.00000 -0.00025 -0.00025 2.08639 A45 2.08686 0.00002 0.00000 0.00025 0.00025 2.08710 A46 2.10969 0.00000 0.00000 0.00000 0.00000 2.10969 A47 2.13088 0.00001 0.00000 0.00010 0.00010 2.13098 A48 2.07160 -0.00001 0.00000 -0.00004 -0.00004 2.07156 A49 2.08070 0.00000 0.00000 -0.00005 -0.00005 2.08065 A50 2.07678 0.00027 0.00000 0.00109 0.00109 2.07787 A51 2.07840 -0.00002 0.00000 0.00000 0.00000 2.07840 A52 2.12801 -0.00025 0.00000 -0.00109 -0.00109 2.12691 A53 2.12373 -0.00001 0.00000 0.00003 0.00003 2.12376 A54 2.07995 -0.00001 0.00000 0.00000 0.00000 2.07996 A55 2.07951 0.00001 0.00000 -0.00004 -0.00004 2.07947 A56 2.09546 -0.00001 0.00000 -0.00007 -0.00007 2.09538 A57 2.07653 0.00000 0.00000 0.00006 0.00006 2.07659 A58 2.11120 0.00001 0.00000 0.00001 0.00001 2.11121 A59 1.68737 0.00003 0.00000 -0.00341 -0.00341 1.68396 A60 1.82582 -0.00009 0.00000 -0.00077 -0.00077 1.82506 A61 3.16957 -0.00011 0.00000 -0.00299 -0.00299 3.16658 A62 3.04682 0.00009 0.00000 0.00767 0.00768 3.05449 D1 3.13307 0.00003 0.00000 0.00190 0.00190 3.13497 D2 -1.07710 0.00003 0.00000 0.00181 0.00181 -1.07529 D3 1.06021 0.00002 0.00000 0.00177 0.00177 1.06198 D4 0.00668 0.00002 0.00000 0.00370 0.00370 0.01037 D5 -3.13694 0.00002 0.00000 0.00334 0.00334 -3.13360 D6 -3.13734 -0.00000 0.00000 -0.00040 -0.00040 -3.13774 D7 0.00646 -0.00000 0.00000 -0.00039 -0.00039 0.00608 D8 0.00634 -0.00000 0.00000 -0.00003 -0.00003 0.00631 D9 -3.13304 0.00000 0.00000 -0.00002 -0.00002 -3.13307 D10 3.14151 0.00001 0.00000 0.00048 0.00048 -3.14120 D11 -0.00056 0.00000 0.00000 0.00046 0.00046 -0.00010 D12 -0.00200 0.00000 0.00000 0.00014 0.00014 -0.00186 D13 3.13912 0.00000 0.00000 0.00013 0.00013 3.13925 D14 -0.00193 -0.00000 0.00000 0.00008 0.00008 -0.00185 D15 -3.13271 0.00001 0.00000 0.00065 0.00065 -3.13206 D16 3.13749 -0.00000 0.00000 0.00007 0.00007 3.13756 D17 0.00671 0.00000 0.00000 0.00064 0.00064 0.00735 D18 3.12211 -0.00000 0.00000 -0.00077 -0.00077 3.12134 D19 -0.00662 -0.00000 0.00000 -0.00022 -0.00022 -0.00684 D20 -0.03050 -0.00001 0.00000 -0.00136 -0.00136 -0.03186 D21 3.12395 -0.00001 0.00000 -0.00081 -0.00081 3.12314 D22 -0.38247 -0.00001 0.00000 -0.00241 -0.00241 -0.38488 D23 -3.13862 -0.00001 0.00000 -0.00267 -0.00267 -3.14129 D24 1.67990 -0.00001 0.00000 -0.00197 -0.00197 1.67793 D25 2.74604 -0.00001 0.00000 -0.00297 -0.00298 2.74306 D26 -0.01011 -0.00001 0.00000 -0.00324 -0.00324 -0.01335 D27 -1.47478 -0.00001 0.00000 -0.00253 -0.00253 -1.47731 D28 0.01108 0.00000 0.00000 0.00033 0.00033 0.01141 D29 -3.13335 -0.00000 0.00000 -0.00008 -0.00008 -3.13343 D30 -3.11825 0.00001 0.00000 0.00087 0.00087 -3.11738 D31 0.02051 0.00000 0.00000 0.00046 0.00046 0.02097 D32 -2.99906 0.00004 0.00000 0.00040 0.00040 -2.99866 D33 0.23372 0.00005 0.00000 0.00045 0.00045 0.23418 D34 -1.33942 0.00005 0.00000 -0.00116 -0.00116 -1.34059 D35 -0.25848 -0.00001 0.00000 0.00016 0.00016 -0.25832 D36 2.97430 0.00000 0.00000 0.00021 0.00021 2.97452 D37 1.40116 0.00000 0.00000 -0.00140 -0.00140 1.39976 D38 1.34198 -0.00001 0.00000 -0.00167 -0.00167 1.34031 D39 -1.70842 0.00000 0.00000 -0.00162 -0.00162 -1.71004 D40 3.00162 0.00001 0.00000 -0.00324 -0.00324 2.99838 D41 -2.83698 -0.00001 0.00000 0.04848 0.04848 -2.78850 D42 -0.58543 -0.00001 0.00000 0.04927 0.04927 -0.53617 D43 1.46427 0.00011 0.00000 0.05004 0.05004 1.51431 D44 -0.00376 -0.00003 0.00000 -0.00193 -0.00193 -0.00569 D45 -3.14137 -0.00003 0.00000 -0.00195 -0.00195 3.13987 D46 3.04935 -0.00004 0.00000 -0.00199 -0.00199 3.04736 D47 -0.08825 -0.00003 0.00000 -0.00201 -0.00201 -0.09027 D48 -1.61996 0.00004 0.00000 -0.00237 -0.00237 -1.62233 D49 1.52562 0.00004 0.00000 -0.00239 -0.00239 1.52323 D50 -2.43480 -0.00001 0.00000 -0.05642 -0.05642 -2.49122 D51 -0.24230 0.00003 0.00000 -0.05656 -0.05656 -0.29886 D52 1.77385 -0.00001 0.00000 -0.05633 -0.05633 1.71752 D53 3.13498 -0.00000 0.00000 -0.00047 -0.00047 3.13452 D54 -0.01484 -0.00000 0.00000 -0.00070 -0.00070 -0.01554 D55 -0.01049 -0.00000 0.00000 -0.00045 -0.00045 -0.01094 D56 3.12287 -0.00000 0.00000 -0.00068 -0.00068 3.12219 D57 -3.13644 0.00000 0.00000 0.00041 0.00041 -3.13603 D58 0.00378 0.00000 0.00000 0.00024 0.00024 0.00403 D59 0.00886 0.00000 0.00000 0.00039 0.00039 0.00925 D60 -3.13410 0.00000 0.00000 0.00022 0.00022 -3.13388 D61 0.00537 0.00000 0.00000 0.00027 0.00027 0.00564 D62 3.14008 0.00000 0.00000 -0.00013 -0.00013 3.13996 D63 -3.12810 0.00000 0.00000 0.00051 0.00051 -3.12759 D64 0.00662 -0.00000 0.00000 0.00011 0.00011 0.00672 D65 0.00188 0.00000 0.00000 -0.00002 -0.00002 0.00186 D66 3.13869 -0.00000 0.00000 -0.00019 -0.00019 3.13850 D67 -3.13291 0.00000 0.00000 0.00037 0.00037 -3.13254 D68 0.00389 0.00000 0.00000 0.00020 0.00020 0.00410 D69 -0.00351 -0.00000 0.00000 -0.00003 -0.00003 -0.00354 D70 3.13692 -0.00000 0.00000 -0.00008 -0.00008 3.13684 D71 -3.14032 0.00000 0.00000 0.00014 0.00014 -3.14018 D72 0.00011 0.00000 0.00000 0.00009 0.00009 0.00020 D73 -3.13819 -0.00001 0.00000 0.00011 0.00011 -3.13808 D74 0.00396 0.00001 0.00000 0.00008 0.00008 0.00403 D75 -0.00138 -0.00001 0.00000 -0.00005 -0.00005 -0.00143 D76 3.14077 0.00001 0.00000 -0.00009 -0.00009 3.14068 D77 -0.00209 -0.00000 0.00000 -0.00016 -0.00016 -0.00225 D78 3.14088 0.00000 0.00000 0.00001 0.00001 3.14088 D79 3.14068 -0.00000 0.00000 -0.00011 -0.00011 3.14057 D80 0.00046 0.00000 0.00000 0.00006 0.00006 0.00052 D81 -0.00693 -0.00000 0.00000 -0.00030 -0.00030 -0.00723 D82 3.13514 -0.00000 0.00000 -0.00028 -0.00028 3.13486 D83 3.13749 0.00000 0.00000 0.00011 0.00011 3.13760 D84 -0.00362 0.00000 0.00000 0.00013 0.00013 -0.00349 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.069634 0.001800 NO RMS Displacement 0.009254 0.001200 NO Predicted change in Energy=-5.019937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.079789 -0.924707 -0.266318 2 8 0 -6.359829 0.069962 0.464130 3 6 0 -5.010724 0.151917 0.292593 4 6 0 -4.269841 -0.666529 -0.563905 5 6 0 -2.892881 -0.499092 -0.658748 6 6 0 -2.215835 0.475003 0.082245 7 6 0 -0.764781 0.667831 0.030044 8 6 0 0.128197 -0.306414 -0.374747 9 6 0 1.550769 -0.215014 -0.283522 10 6 0 2.239729 0.914567 0.239396 11 6 0 3.611079 0.951368 0.313753 12 6 0 4.367326 -0.140876 -0.138924 13 6 0 3.724357 -1.269679 -0.669508 14 6 0 2.352768 -1.298155 -0.737963 15 1 0 1.861725 -2.172399 -1.149347 16 1 0 4.314451 -2.104246 -1.019748 17 7 0 5.788067 -0.099941 -0.064813 18 8 0 6.443172 -1.076074 -0.474373 19 8 0 6.340532 0.910564 0.408166 20 1 0 4.118129 1.818292 0.712494 21 1 0 1.680370 1.774313 0.582667 22 1 0 -0.252169 -1.188803 -0.878315 23 1 0 -0.405296 1.463361 0.664813 24 6 0 -2.984647 1.291678 0.927594 25 6 0 -4.354414 1.136214 1.038905 26 1 0 -4.935256 1.768640 1.699275 27 1 0 -2.491583 2.061754 1.510096 28 1 0 -2.346778 -1.142095 -1.337566 29 1 0 -4.750842 -1.430067 -1.158611 30 1 0 -8.120479 -0.811939 0.027373 31 1 0 -6.985713 -0.767823 -1.343494 32 1 0 -6.734605 -1.928939 -0.008941 33 8 0 -0.815958 2.302102 -1.472475 34 1 0 0.100652 2.212341 -1.762475 35 1 0 -0.109793 -1.359914 1.682722 36 8 0 -0.178487 -1.872532 2.505988 37 1 0 0.718107 -2.187586 2.671156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428727 0.000000 3 C 2.398443 1.362435 0.000000 4 C 2.837432 2.442811 1.397265 0.000000 5 C 4.226742 3.688416 2.411249 1.390342 0.000000 6 C 5.073335 4.181218 2.821353 2.437118 1.398685 7 C 6.519458 5.643620 4.285222 3.797202 2.522885 8 C 7.235268 6.552851 5.202299 4.416809 3.040508 9 C 8.659705 7.950960 6.596949 5.844825 4.468503 10 C 9.512733 8.643857 7.290647 6.746826 5.398960 11 C 10.869719 10.010919 8.658813 8.093008 6.734321 12 C 11.474626 10.746161 9.392537 8.663577 7.287601 13 C 10.817168 10.235750 8.902146 8.017614 6.661963 14 C 9.451721 8.900906 7.575339 6.654938 5.306751 15 H 9.071226 8.673260 7.396768 6.340859 5.064279 16 H 11.479881 10.994059 9.683562 8.715784 7.392730 17 N 12.895834 12.160593 10.807638 10.086210 8.710392 18 O 13.525408 12.888407 11.545039 10.721212 9.355682 19 O 13.562011 12.728272 11.377166 10.770894 9.401135 20 H 11.570457 10.625722 9.289191 8.840904 7.510315 21 H 9.205751 8.219712 6.891084 6.532790 5.255863 22 H 6.860079 6.378884 5.080591 4.063658 2.738114 23 H 7.149736 6.118685 4.802957 4.580490 3.433819 24 C 4.807076 3.619288 2.409828 2.776845 2.394109 25 C 3.657686 2.342850 1.398772 2.413718 2.773505 26 H 3.964428 2.537814 2.144351 3.390399 3.856705 27 H 5.755539 4.474887 3.387604 3.860986 3.379771 28 H 4.857594 4.562869 3.380605 2.126708 1.082810 29 H 2.544714 2.733535 2.162453 1.080753 2.137428 30 H 1.087201 2.017025 3.266487 3.898482 5.281706 31 H 1.092599 2.088329 2.724570 2.827362 4.158409 32 H 1.092646 2.088027 2.718942 2.824309 4.150368 33 O 7.148614 6.282308 5.033370 4.644091 3.580844 34 H 7.977361 7.161381 5.881735 5.368954 4.187042 35 H 7.250449 6.526291 5.313870 4.778506 3.737522 36 O 7.497468 6.793487 5.687533 5.255270 4.389741 37 H 8.427977 7.750141 6.629505 6.136682 5.194084 6 7 8 9 10 6 C 0.000000 7 C 1.464741 0.000000 8 C 2.512755 1.382178 0.000000 9 C 3.846715 2.497901 1.428421 0.000000 10 C 4.479951 3.021884 2.515260 1.422695 0.000000 11 C 5.850936 4.394204 3.766499 2.441733 1.373857 12 C 6.615605 5.198180 4.248909 2.821240 2.404944 13 C 6.236579 4.939197 3.734585 2.446586 2.793054 14 C 4.968799 3.764843 2.462558 1.422291 2.421600 15 H 5.015182 4.044305 2.662147 2.162799 3.406002 16 H 7.107147 5.880907 4.601407 3.427705 3.873389 17 N 8.025873 6.598355 5.672108 4.244498 3.703035 18 O 8.814424 7.433049 6.362484 4.971263 4.705428 19 O 8.573643 7.119506 6.378643 4.968620 4.104276 20 H 6.505440 5.062816 4.649304 3.423116 2.137505 21 H 4.137516 2.740156 2.766822 2.173592 1.081611 22 H 2.747164 2.129548 1.084837 2.133689 3.447172 23 H 2.143430 1.079365 2.120707 2.746356 2.734650 24 C 1.404509 2.474386 3.733602 4.930205 5.282985 25 C 2.434321 3.758012 4.916644 6.200470 6.646132 26 H 3.418118 4.625038 5.852006 7.066462 7.371641 27 H 2.152342 2.667475 4.003011 4.974068 5.031504 28 H 2.155926 2.765666 2.784042 4.142628 5.268085 29 H 3.405183 4.658622 5.067747 6.477070 7.504653 30 H 6.043512 7.503067 8.273929 9.694638 10.505221 31 H 5.131187 6.530521 7.194378 8.619783 9.510244 32 H 5.119231 6.510264 7.061477 8.465244 9.417317 33 O 2.777607 2.220590 2.983419 3.653886 3.767357 34 H 3.433285 2.519446 2.875878 3.190956 3.204271 35 H 3.219295 2.696684 2.323721 2.816802 3.574452 36 O 3.941604 3.595482 3.293238 3.676827 4.330489 37 H 4.732849 4.162672 3.628268 3.648902 4.225180 11 12 13 14 15 11 C 0.000000 12 C 1.403504 0.000000 13 C 2.431601 1.403254 0.000000 14 C 2.783848 2.399289 1.373591 0.000000 15 H 3.867664 3.380247 2.124746 1.083818 0.000000 16 H 3.407306 2.152549 1.080454 2.139482 2.457093 17 N 2.447006 1.423262 2.448028 3.700017 4.570280 18 O 3.571053 2.301360 2.732676 4.104900 4.758905 19 O 2.731390 2.301820 3.572004 4.700459 5.655989 20 H 1.080579 2.150664 3.405958 3.864269 4.948073 21 H 2.115937 3.377629 3.874495 3.411194 4.313849 22 H 4.574499 4.794223 3.982825 2.611006 2.347225 23 H 4.064067 5.098773 5.128737 4.147368 4.652881 24 C 6.632964 7.565790 7.356766 6.161924 6.308790 25 C 8.000569 8.893087 8.600787 7.353210 7.373992 26 H 8.696404 9.672810 9.477943 8.274095 8.357355 27 H 6.317173 7.390228 7.381532 6.309556 6.629629 28 H 6.527289 6.893357 6.109112 4.740212 4.336871 29 H 8.818209 9.265137 8.490815 7.117276 6.654111 30 H 11.866790 12.506927 11.874144 10.512423 10.142973 31 H 10.862508 11.433964 10.742984 9.373107 8.960339 32 H 10.743997 11.245751 10.500517 9.138364 8.675061 33 O 4.961224 5.883275 5.832394 4.852028 5.224515 34 H 4.268943 5.135957 5.142983 4.294791 4.764792 35 H 4.589225 4.984881 4.499092 3.453655 3.545085 36 O 5.209714 5.537021 5.067484 4.154561 4.196886 37 H 4.876440 5.040076 4.586952 3.883979 3.988024 16 17 18 19 20 16 H 0.000000 17 N 2.664711 0.000000 18 O 2.426113 1.244885 0.000000 19 O 3.902950 1.245009 2.176268 0.000000 20 H 4.292494 2.659420 3.897670 2.419847 0.000000 21 H 4.954728 4.561275 5.650339 4.742744 2.441610 22 H 4.659619 6.191272 6.708462 7.037476 5.538303 23 H 6.151550 6.429153 7.392427 6.773303 4.537579 24 C 8.282588 8.937672 9.821177 9.347406 7.125519 25 C 9.480920 10.276974 11.125291 10.715905 8.506220 26 H 10.389870 11.026933 11.928360 11.381856 9.107139 27 H 8.371246 8.700911 9.675429 8.974728 6.662112 28 H 6.737856 8.299499 8.832479 9.095622 7.400113 29 H 9.091388 10.678681 11.220492 11.443422 9.628682 30 H 12.545676 13.927063 14.574685 14.568213 12.536787 31 H 11.383520 12.854981 13.460510 13.545261 11.584920 32 H 11.096580 12.655657 13.213546 13.386409 11.504088 33 O 6.778049 7.166901 8.068658 7.529179 5.417875 34 H 6.077883 6.369882 7.259507 6.733677 4.735068 35 H 5.237490 6.279025 6.904706 6.956022 5.377514 36 O 5.715855 6.734305 7.305016 7.392164 5.941357 37 H 5.153970 6.127665 6.626174 6.806711 5.607457 21 22 23 24 25 21 H 0.000000 22 H 3.827431 0.000000 23 H 2.110317 3.072241 0.000000 24 C 4.702583 4.108592 2.598380 0.000000 25 C 6.085552 5.090172 3.980265 1.383048 0.000000 26 H 6.709199 6.109153 4.656592 2.151246 1.083249 27 H 4.283449 4.613633 2.329200 1.084176 2.132789 28 H 5.330164 2.144873 3.816711 3.385422 3.856023 29 H 7.393280 4.513849 5.529970 3.857407 3.401768 30 H 10.151536 7.929224 8.068914 5.622488 4.359098 31 H 9.234367 6.762709 7.232798 5.040626 4.028016 32 H 9.212810 6.582218 7.212614 5.031069 4.019757 33 O 3.276251 3.585708 2.332408 3.388878 4.492994 34 H 2.861306 3.531855 2.590112 4.195612 5.371535 35 H 3.773351 2.570693 3.015683 3.983208 4.966082 36 O 4.522609 3.453465 3.817008 4.514210 5.351940 37 H 4.580871 3.812840 4.314726 5.371748 6.280316 26 27 28 29 30 26 H 0.000000 27 H 2.468450 0.000000 28 H 4.939130 4.288916 0.000000 29 H 4.293395 4.941565 2.427854 0.000000 30 H 4.427221 6.491614 5.942027 3.625340 0.000000 31 H 4.460545 6.028821 4.654012 2.338246 1.780146 32 H 4.452835 6.019662 4.651601 2.346471 1.780352 33 O 5.226203 3.429463 3.771486 5.432394 8.081016 34 H 6.127067 4.177569 4.174051 6.096620 8.940739 35 H 5.750932 4.172593 3.764797 5.442190 8.198265 36 O 6.044483 4.671276 4.473023 5.876350 8.387111 37 H 6.968271 5.450419 5.153293 6.719402 9.327518 31 32 33 34 35 31 H 0.000000 32 H 1.786695 0.000000 33 O 6.892528 7.421187 0.000000 34 H 7.698927 8.182042 0.965573 0.000000 35 H 7.535704 6.861024 4.885110 4.967361 0.000000 36 O 7.897925 7.022160 5.801905 5.914718 0.972247 37 H 8.802385 7.924187 6.299233 6.276758 1.532143 36 37 36 O 0.000000 37 H 0.964583 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.992166 -0.904384 -0.666646 2 8 0 -6.302840 -0.069032 0.265168 3 6 0 -4.951456 0.057743 0.147198 4 6 0 -4.180042 -0.566532 -0.836443 5 6 0 -2.803739 -0.371052 -0.861547 6 6 0 -2.157266 0.441646 0.075423 7 6 0 -0.708216 0.654166 0.099004 8 6 0 0.207151 -0.211544 -0.469387 9 6 0 1.625881 -0.127293 -0.326231 10 6 0 2.287056 0.881391 0.428398 11 6 0 3.655723 0.915046 0.542867 12 6 0 4.437131 -0.057966 -0.099373 13 6 0 3.822093 -1.063940 -0.860207 14 6 0 2.452938 -1.090619 -0.967240 15 1 0 1.983535 -1.869580 -1.556768 16 1 0 4.431506 -1.806423 -1.354894 17 7 0 5.855119 -0.019763 0.016914 18 8 0 6.532831 -0.888529 -0.562475 19 8 0 6.382633 0.880975 0.695475 20 1 0 4.141516 1.689505 1.118950 21 1 0 1.708175 1.650215 0.922046 22 1 0 -0.149409 -0.979084 -1.148075 23 1 0 -0.374302 1.310221 0.888385 24 6 0 -2.956322 1.066159 1.047091 25 6 0 -4.325974 0.879189 1.090894 26 1 0 -4.930371 1.361792 1.849331 27 1 0 -2.487337 1.708917 1.783537 28 1 0 -2.233503 -0.860652 -1.641034 29 1 0 -4.636782 -1.200338 -1.583239 30 1 0 -8.040718 -0.861946 -0.382489 31 1 0 -6.875855 -0.534815 -1.688244 32 1 0 -6.639011 -1.936607 -0.606042 33 8 0 -0.747953 2.554911 -1.048432 34 1 0 0.176159 2.533154 -1.327491 35 1 0 -0.062830 -1.656614 1.330214 36 8 0 -0.143070 -2.323837 2.032809 37 1 0 0.753830 -2.657373 2.154235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8978757 0.0964248 0.0938374 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.0477809098 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.11D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.37D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000654 -0.000002 0.000004 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= 27072048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2067 1947. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 2781 2031. Error on total polarization charges = 0.02513 SCF Done: E(RB3LYP) = -1012.42266631 A.U. after 13 cycles NFock= 13 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 0.000055814 0.000074709 0.000008989 2 8 0.000068408 -0.000054174 -0.000015903 3 6 -0.000111106 0.000003315 -0.000003950 4 6 0.000016264 -0.000021080 -0.000015408 5 6 -0.000067567 -0.000015604 -0.000019914 6 6 -0.000018888 -0.000062877 0.000076974 7 6 0.000186857 -0.000190900 -0.000119745 8 6 -0.000109941 0.000177334 0.000182029 9 6 -0.000132621 -0.000029189 -0.000032296 10 6 0.000000521 0.000004867 0.000008819 11 6 -0.000045494 -0.000000289 -0.000001327 12 6 0.000027924 0.000060090 0.000043542 13 6 0.000034349 0.000010132 0.000003874 14 6 0.000021382 -0.000021963 -0.000014543 15 1 0.000002669 0.000000641 0.000000107 16 1 0.000013365 -0.000012797 -0.000004903 17 7 0.000076754 0.000049510 -0.000006574 18 8 -0.000066412 -0.000203930 -0.000073882 19 8 -0.000037513 0.000080935 0.000053219 20 1 -0.000015755 -0.000011935 0.000003058 21 1 -0.000031629 0.000014264 0.000011766 22 1 0.000023342 0.000026939 -0.000034053 23 1 0.000071507 0.000021561 0.000011180 24 6 0.000015444 0.000014760 0.000004705 25 6 -0.000006296 0.000002117 -0.000018741 26 1 0.000002244 0.000002502 -0.000001526 27 1 0.000009426 -0.000005477 -0.000000203 28 1 0.000014553 -0.000000735 0.000005519 29 1 -0.000004384 0.000004392 -0.000001556 30 1 0.000003420 0.000005457 -0.000002065 31 1 -0.000001223 0.000006272 0.000001113 32 1 -0.000000935 0.000002591 -0.000004990 33 8 0.000104844 0.000022487 -0.000069914 34 1 -0.000075261 0.000003863 0.000073986 35 1 0.000016513 0.000055539 -0.000076261 36 8 0.000049122 -0.000050802 0.000023925 37 1 -0.000089696 0.000037472 0.000004949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203930 RMS 0.000057907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351974 RMS 0.000050311 Search for a saddle point. Step number 93 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 62 87 88 89 90 91 92 93 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 0 0 Eigenvalues --- -0.06015 -0.00011 0.00061 0.00194 0.00267 Eigenvalues --- 0.00413 0.00526 0.00581 0.00852 0.01051 Eigenvalues --- 0.01160 0.01328 0.01440 0.01526 0.01619 Eigenvalues --- 0.01707 0.01721 0.01740 0.01850 0.02000 Eigenvalues --- 0.02055 0.02112 0.02211 0.02288 0.02355 Eigenvalues --- 0.02472 0.02585 0.02679 0.02708 0.02716 Eigenvalues --- 0.02765 0.02915 0.03752 0.04588 0.06213 Eigenvalues --- 0.07087 0.07755 0.08412 0.08495 0.10082 Eigenvalues --- 0.10336 0.10446 0.10766 0.11113 0.11234 Eigenvalues --- 0.11440 0.11593 0.11783 0.12002 0.12601 Eigenvalues --- 0.13129 0.14057 0.14827 0.15465 0.15643 Eigenvalues --- 0.16292 0.16759 0.17096 0.17272 0.18018 Eigenvalues --- 0.18843 0.19213 0.19342 0.19843 0.21596 Eigenvalues --- 0.23067 0.23890 0.26775 0.27633 0.27886 Eigenvalues --- 0.29004 0.29823 0.30014 0.32196 0.33038 Eigenvalues --- 0.33194 0.33483 0.33746 0.33870 0.33950 Eigenvalues --- 0.34664 0.34748 0.34867 0.35117 0.35210 Eigenvalues --- 0.35770 0.35998 0.36086 0.36712 0.38104 Eigenvalues --- 0.39058 0.39715 0.41121 0.41535 0.42478 Eigenvalues --- 0.42973 0.43210 0.43518 0.43710 0.45038 Eigenvalues --- 0.45924 0.47370 0.48161 0.48762 0.54377 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84695 -0.19424 -0.18268 0.14833 0.12353 D36 R14 D23 D38 D24 1 0.11992 -0.11701 -0.11200 -0.10724 0.10392 RFO step: Lambda0=5.058320523D-08 Lambda=-1.07290463D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02291704 RMS(Int)= 0.02984073 Iteration 2 RMS(Cart)= 0.02487160 RMS(Int)= 0.00495672 Iteration 3 RMS(Cart)= 0.00493761 RMS(Int)= 0.00010876 Iteration 4 RMS(Cart)= 0.00010470 RMS(Int)= 0.00000470 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69990 -0.00009 0.00000 0.00060 0.00060 2.70051 R2 2.05451 -0.00000 0.00000 0.00002 0.00002 2.05453 R3 2.06471 -0.00001 0.00000 0.00001 0.00001 2.06473 R4 2.06480 0.00000 0.00000 -0.00004 -0.00004 2.06476 R5 2.57463 -0.00013 0.00000 0.00052 0.00052 2.57515 R6 2.64045 0.00001 0.00000 -0.00012 -0.00012 2.64033 R7 2.64330 0.00000 0.00000 -0.00002 -0.00002 2.64328 R8 2.62737 -0.00002 0.00000 0.00010 0.00010 2.62747 R9 2.04233 0.00000 0.00000 0.00003 0.00003 2.04235 R10 2.64313 0.00004 0.00000 -0.00008 -0.00008 2.64305 R11 2.04621 0.00000 0.00000 -0.00001 -0.00001 2.04620 R12 2.76796 0.00004 0.00000 -0.00032 -0.00032 2.76764 R13 2.65414 -0.00002 0.00000 0.00007 0.00007 2.65421 R14 2.61194 -0.00035 0.00000 0.00136 0.00136 2.61330 R15 2.03970 0.00005 0.00000 -0.00029 -0.00029 2.03941 R16 4.19631 0.00002 0.00000 -0.00111 -0.00111 4.19519 R17 2.69933 -0.00016 0.00000 0.00131 0.00131 2.70063 R18 2.05004 -0.00001 0.00000 -0.00007 -0.00007 2.04997 R19 4.39120 -0.00006 0.00000 0.00619 0.00619 4.39738 R20 2.68850 0.00000 0.00000 -0.00005 -0.00005 2.68846 R21 2.68774 0.00001 0.00000 -0.00005 -0.00005 2.68769 R22 2.59621 0.00001 0.00000 -0.00006 -0.00006 2.59616 R23 2.04395 0.00003 0.00000 -0.00018 -0.00018 2.04377 R24 2.65224 0.00004 0.00000 -0.00006 -0.00006 2.65218 R25 2.04200 -0.00001 0.00000 0.00004 0.00004 2.04204 R26 2.65177 -0.00002 0.00000 0.00009 0.00009 2.65186 R27 2.68957 -0.00003 0.00000 -0.00009 -0.00009 2.68949 R28 2.59571 -0.00002 0.00000 0.00007 0.00007 2.59578 R29 2.04176 0.00002 0.00000 -0.00004 -0.00004 2.04172 R30 2.04812 -0.00000 0.00000 -0.00002 -0.00002 2.04810 R31 2.35249 0.00015 0.00000 -0.00063 -0.00063 2.35186 R32 2.35273 0.00007 0.00000 0.00004 0.00004 2.35276 R33 2.61358 -0.00000 0.00000 -0.00002 -0.00002 2.61356 R34 2.04880 -0.00000 0.00000 -0.00001 -0.00001 2.04879 R35 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 R36 1.82467 -0.00010 0.00000 0.00004 0.00004 1.82470 R37 1.83728 0.00003 0.00000 -0.00097 -0.00097 1.83631 R38 1.82280 -0.00009 0.00000 0.00029 0.00029 1.82308 A1 1.84631 -0.00000 0.00000 -0.00007 -0.00007 1.84624 A2 1.93980 0.00000 0.00000 0.00012 0.00012 1.93992 A3 1.93932 0.00000 0.00000 -0.00015 -0.00015 1.93916 A4 1.91118 0.00000 0.00000 -0.00011 -0.00011 1.91107 A5 1.91145 -0.00000 0.00000 0.00018 0.00018 1.91162 A6 1.91452 0.00000 0.00000 0.00003 0.00003 1.91455 A7 2.06746 -0.00005 0.00000 0.00017 0.00017 2.06763 A8 2.17365 -0.00001 0.00000 0.00003 0.00003 2.17367 A9 2.02613 -0.00001 0.00000 0.00003 0.00003 2.02617 A10 2.08340 0.00002 0.00000 -0.00006 -0.00006 2.08334 A11 2.09025 -0.00002 0.00000 0.00009 0.00009 2.09034 A12 2.11197 0.00001 0.00000 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2.08061 A50 2.07787 -0.00020 0.00000 0.00117 0.00117 2.07904 A51 2.07840 0.00001 0.00000 0.00021 0.00021 2.07861 A52 2.12691 0.00019 0.00000 -0.00138 -0.00138 2.12554 A53 2.12376 -0.00002 0.00000 0.00017 0.00017 2.12393 A54 2.07996 -0.00000 0.00000 0.00002 0.00002 2.07998 A55 2.07947 0.00002 0.00000 -0.00019 -0.00019 2.07927 A56 2.09538 0.00001 0.00000 -0.00005 -0.00005 2.09534 A57 2.07659 -0.00000 0.00000 0.00003 0.00003 2.07662 A58 2.11121 -0.00000 0.00000 0.00002 0.00002 2.11123 A59 1.68396 -0.00006 0.00000 0.00283 0.00283 1.68679 A60 1.82506 0.00003 0.00000 -0.00039 -0.00039 1.82467 A61 3.16658 -0.00008 0.00000 0.00607 0.00607 3.17265 A62 3.05449 0.00004 0.00000 -0.01291 -0.01291 3.04158 D1 3.13497 -0.00000 0.00000 -0.00575 -0.00575 3.12922 D2 -1.07529 -0.00000 0.00000 -0.00585 -0.00585 -1.08114 D3 1.06198 -0.00000 0.00000 -0.00584 -0.00584 1.05614 D4 0.01037 -0.00003 0.00000 0.01028 0.01028 0.02065 D5 -3.13360 -0.00002 0.00000 0.00918 0.00918 -3.12442 D6 -3.13774 0.00001 0.00000 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D43 1.51431 -0.00004 0.00000 0.04648 0.04648 1.56079 D44 -0.00569 -0.00002 0.00000 -0.00445 -0.00445 -0.01013 D45 3.13987 -0.00001 0.00000 -0.00432 -0.00432 3.13555 D46 3.04736 -0.00002 0.00000 -0.00077 -0.00077 3.04659 D47 -0.09027 -0.00002 0.00000 -0.00064 -0.00064 -0.09091 D48 -1.62233 0.00005 0.00000 -0.01105 -0.01105 -1.63338 D49 1.52323 0.00005 0.00000 -0.01092 -0.01092 1.51230 D50 -2.49122 0.00004 0.00000 0.43045 0.43044 -2.06079 D51 -0.29886 -0.00000 0.00000 0.43046 0.43043 0.13157 D52 1.71752 0.00000 0.00000 0.43035 0.43039 2.14791 D53 3.13452 0.00001 0.00000 -0.00079 -0.00079 3.13372 D54 -0.01554 0.00001 0.00000 -0.00117 -0.00117 -0.01671 D55 -0.01094 0.00000 0.00000 -0.00092 -0.00092 -0.01185 D56 3.12219 0.00000 0.00000 -0.00129 -0.00129 3.12090 D57 -3.13603 -0.00001 0.00000 0.00045 0.00045 -3.13557 D58 0.00403 -0.00000 0.00000 -0.00029 -0.00029 0.00373 D59 0.00925 -0.00000 0.00000 0.00057 0.00057 0.00982 D60 -3.13388 0.00000 0.00000 -0.00018 -0.00017 -3.13405 D61 0.00564 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-0.00064 3.13993 D80 0.00052 -0.00000 0.00000 0.00011 0.00011 0.00064 D81 -0.00723 0.00000 0.00000 0.00005 0.00005 -0.00718 D82 3.13486 -0.00000 0.00000 0.00018 0.00018 3.13504 D83 3.13760 0.00000 0.00000 -0.00023 -0.00023 3.13738 D84 -0.00349 0.00000 0.00000 -0.00010 -0.00010 -0.00359 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.509964 0.001800 NO RMS Displacement 0.048274 0.001200 NO Predicted change in Energy=-3.632228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.081815 -0.924362 -0.276936 2 8 0 -6.362054 0.066948 0.458878 3 6 0 -5.012282 0.148453 0.290213 4 6 0 -4.272014 -0.659337 -0.576765 5 6 0 -2.894742 -0.492437 -0.668771 6 6 0 -2.216740 0.470759 0.085399 7 6 0 -0.765499 0.661698 0.036231 8 6 0 0.125938 -0.309453 -0.381645 9 6 0 1.549365 -0.220457 -0.290539 10 6 0 2.239570 0.904428 0.240726 11 6 0 3.610924 0.938926 0.315525 12 6 0 4.365913 -0.150575 -0.145681 13 6 0 3.721734 -1.274411 -0.685387 14 6 0 2.350065 -1.300764 -0.753837 15 1 0 1.857971 -2.171399 -1.171544 16 1 0 4.310744 -2.107045 -1.041929 17 7 0 5.786540 -0.109792 -0.070185 18 8 0 6.443438 -1.080103 -0.489573 19 8 0 6.338450 0.895569 0.414317 20 1 0 4.119264 1.802166 0.720624 21 1 0 1.681094 1.762294 0.589787 22 1 0 -0.256432 -1.186848 -0.892293 23 1 0 -0.405019 1.448001 0.681579 24 6 0 -2.985007 1.276721 0.941521 25 6 0 -4.355016 1.121595 1.050169 26 1 0 -4.935307 1.745798 1.718794 27 1 0 -2.491361 2.038301 1.534595 28 1 0 -2.349476 -1.126712 -1.356408 29 1 0 -4.753705 -1.414025 -1.182139 30 1 0 -8.122067 -0.815613 0.019837 31 1 0 -6.990578 -0.759986 -1.353246 32 1 0 -6.733923 -1.929549 -0.027141 33 8 0 -0.809914 2.316372 -1.443122 34 1 0 0.092820 2.201787 -1.766092 35 1 0 -0.099820 -1.402381 1.660278 36 8 0 -0.156313 -1.939762 2.467924 37 1 0 0.734984 -1.917725 2.836457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429046 0.000000 3 C 2.399075 1.362709 0.000000 4 C 2.838155 2.443013 1.397201 0.000000 5 C 4.227491 3.688734 2.411299 1.390395 0.000000 6 C 5.074111 4.181648 2.821503 2.437155 1.398644 7 C 6.519932 5.643916 4.285218 3.796912 2.522446 8 C 7.234693 6.553029 5.202151 4.416160 3.039808 9 C 8.659846 7.952029 6.597618 5.844911 4.468458 10 C 9.513184 8.645050 7.291316 6.746434 5.398108 11 C 10.870029 10.012052 8.659398 8.092672 6.733597 12 C 11.474601 10.747190 9.393081 8.663628 7.287497 13 C 10.816933 10.236765 8.902773 8.018111 6.662545 14 C 9.451427 8.901816 7.575910 6.655427 5.307413 15 H 9.070568 8.673943 7.397217 6.341672 5.065567 16 H 11.479301 10.994875 9.684042 8.716419 7.393594 17 N 12.895769 12.161393 10.807920 10.086284 8.710303 18 O 13.527821 12.891699 11.547767 10.724064 9.358368 19 O 13.560734 12.727585 11.375970 10.769490 9.399547 20 H 11.571226 10.627207 9.290057 8.840575 7.509454 21 H 9.206405 8.220922 6.891698 6.531816 5.254146 22 H 6.858091 6.377796 5.079316 4.062354 2.737306 23 H 7.150277 6.119083 4.803006 4.580169 3.433288 24 C 4.807623 3.619522 2.409779 2.776670 2.393974 25 C 3.658221 2.343098 1.398762 2.413611 2.773491 26 H 3.964870 2.538018 2.144360 3.390313 3.856691 27 H 5.755978 4.475005 3.387485 3.860805 3.379671 28 H 4.858111 4.562989 3.380524 2.126602 1.082804 29 H 2.545439 2.733679 2.162410 1.080768 2.137432 30 H 1.087210 2.017255 3.267000 3.899137 5.282382 31 H 1.092606 2.088697 2.727613 2.829071 4.161245 32 H 1.092624 2.088181 2.717140 2.824273 4.149251 33 O 7.155354 6.285202 5.036290 4.646671 3.582671 34 H 7.966542 7.153561 5.874235 5.352785 4.169950 35 H 7.261512 6.543536 5.330519 4.792042 3.750207 36 O 7.518502 6.824542 5.716948 5.277177 4.408241 37 H 8.472445 7.743368 6.616911 6.188994 5.243375 6 7 8 9 10 6 C 0.000000 7 C 1.464574 0.000000 8 C 2.512966 1.382900 0.000000 9 C 3.847422 2.498713 1.429113 0.000000 10 C 4.480055 3.021783 2.515610 1.422671 0.000000 11 C 5.850967 4.394080 3.766912 2.441620 1.373826 12 C 6.615949 5.198487 4.249508 2.821137 2.404929 13 C 6.237403 4.940091 3.735392 2.446612 2.793177 14 C 4.969740 3.765926 2.463324 1.422262 2.421619 15 H 5.016390 4.045707 2.662841 2.162772 3.406000 16 H 7.108022 5.881887 4.602164 3.427684 3.873492 17 N 8.025817 6.598161 5.672679 4.244345 3.702203 18 O 8.816714 7.434992 6.365246 4.972983 4.705763 19 O 8.572044 7.117846 6.378161 4.967663 4.102564 20 H 6.505468 5.062605 4.649794 3.423133 2.137636 21 H 4.137098 2.739261 2.766645 2.173391 1.081514 22 H 2.747062 2.130358 1.084800 2.134695 3.447781 23 H 2.143074 1.079209 2.121557 2.747431 2.735630 24 C 1.404548 2.474676 3.734260 4.931535 5.284498 25 C 2.434459 3.758219 4.917005 6.201638 6.647625 26 H 3.418232 4.625321 5.852529 7.067852 7.373699 27 H 2.152388 2.668096 4.004270 4.975999 5.034031 28 H 2.156000 2.765291 2.783118 4.142262 5.266470 29 H 3.405180 4.658201 5.066733 6.476746 7.503710 30 H 6.044166 7.503454 8.273269 9.694696 10.505753 31 H 5.135558 6.534787 7.196651 8.622706 9.513498 32 H 5.116549 6.506970 7.057483 8.461869 9.414178 33 O 2.778817 2.220001 2.982869 3.651046 3.758760 34 H 3.429074 2.521300 2.867772 3.188423 3.212319 35 H 3.235776 2.709442 2.326995 2.814683 3.579000 36 O 3.966408 3.612731 3.295089 3.670758 4.334753 37 H 4.688907 4.092204 3.648788 3.649937 4.118998 11 12 13 14 15 11 C 0.000000 12 C 1.403472 0.000000 13 C 2.431658 1.403302 0.000000 14 C 2.783795 2.399257 1.373628 0.000000 15 H 3.867601 3.380221 2.124746 1.083808 0.000000 16 H 3.407399 2.152690 1.080432 2.139473 2.457038 17 N 2.445790 1.423216 2.449130 3.700697 4.571309 18 O 3.570405 2.301823 2.735648 4.107825 4.762616 19 O 2.729659 2.301938 3.572865 4.700604 5.656495 20 H 1.080601 2.150470 3.405910 3.864231 4.948026 21 H 2.115987 3.377609 3.874514 3.411037 4.313642 22 H 4.575389 4.795557 3.984505 2.612657 2.349047 23 H 4.064597 5.099176 5.129347 4.148086 4.653519 24 C 6.634176 7.566718 7.357682 6.162845 6.309438 25 C 8.001830 8.893992 8.601563 7.353936 7.374349 26 H 8.698176 9.673944 9.478718 8.274786 8.357458 27 H 6.319228 7.391666 7.382745 6.310759 6.630343 28 H 6.525993 6.893124 6.109965 4.741210 4.339142 29 H 8.817392 9.264879 8.491132 7.117571 6.654922 30 H 11.867137 12.506772 11.873646 10.511874 10.141928 31 H 10.865677 11.436760 10.745431 9.375465 8.962250 32 H 10.740644 11.242115 10.496821 9.134675 8.671147 33 O 4.953181 5.878637 5.831270 4.852242 5.227949 34 H 4.278435 5.139909 5.140125 4.288086 4.753315 35 H 4.589085 4.977076 4.485844 3.440961 3.527541 36 O 5.206894 5.521110 5.042352 4.131584 4.166140 37 H 4.773530 5.019922 4.662394 3.984888 4.170074 16 17 18 19 20 16 H 0.000000 17 N 2.666698 0.000000 18 O 2.430657 1.244549 0.000000 19 O 3.904860 1.245029 2.175159 0.000000 20 H 4.292457 2.657212 3.895360 2.416719 0.000000 21 H 4.954729 4.560149 5.650147 4.740567 2.442004 22 H 4.661357 6.193014 6.712811 7.038193 5.539172 23 H 6.152011 6.428629 7.393528 6.771336 4.538292 24 C 8.283232 8.937898 9.823351 9.346127 7.127100 25 C 9.481370 10.277289 11.127663 10.714738 8.507950 26 H 10.390160 11.027314 11.930567 11.380780 9.109598 27 H 8.372036 8.701337 9.677413 8.973652 6.664734 28 H 6.739323 8.299594 8.835661 9.094237 7.398445 29 H 9.091983 10.678681 11.223509 11.441975 9.627771 30 H 12.544717 13.926796 14.576810 14.566754 12.537706 31 H 11.385576 12.857828 13.465555 13.547255 11.588535 32 H 11.092608 12.652089 13.212805 13.381446 11.501153 33 O 6.778547 7.161315 8.065755 7.521162 5.407680 34 H 6.073000 6.374790 7.261587 6.743018 4.749285 35 H 5.220301 6.270130 6.894922 6.948692 5.380776 36 O 5.683454 6.716271 7.283029 7.378235 5.944379 37 H 5.278615 6.102083 6.659619 6.721623 5.455978 21 22 23 24 25 21 H 0.000000 22 H 3.827271 0.000000 23 H 2.111651 3.072715 0.000000 24 C 4.704465 4.108183 2.598701 0.000000 25 C 6.087452 5.089249 3.980563 1.383038 0.000000 26 H 6.712055 6.108196 4.657038 2.151245 1.083248 27 H 4.286983 4.613705 2.330003 1.084172 2.132658 28 H 5.327243 2.144726 3.816209 3.385390 3.855994 29 H 7.391573 4.512326 5.529530 3.857245 3.401693 30 H 10.152458 7.927043 8.069367 5.622877 4.359476 31 H 9.237703 6.763387 7.237769 5.045664 4.032733 32 H 9.209929 6.577079 7.208686 5.027210 4.016126 33 O 3.262643 3.589192 2.330743 3.390932 4.495747 34 H 2.875053 3.516867 2.609048 4.202372 5.374140 35 H 3.785865 2.566437 3.029137 4.002312 4.984915 36 O 4.539678 3.444990 3.837944 4.547216 5.386190 37 H 4.414203 3.926915 4.155865 5.256767 6.191639 26 27 28 29 30 26 H 0.000000 27 H 2.468270 0.000000 28 H 4.939099 4.288978 0.000000 29 H 4.293352 4.941397 2.427599 0.000000 30 H 4.427496 6.491854 5.942529 3.626115 0.000000 31 H 4.465481 6.034318 4.655569 2.336802 1.780090 32 H 4.448762 6.015163 4.651330 2.349691 1.780451 33 O 5.228970 3.430945 3.772611 5.434837 8.088088 34 H 6.134689 4.195147 4.148681 6.074858 8.931888 35 H 5.770301 4.192082 3.773239 5.453266 8.209250 36 O 6.081391 4.706222 4.482915 5.893672 8.408928 37 H 6.842716 5.268233 5.264951 6.821183 9.359239 31 32 33 34 35 31 H 0.000000 32 H 1.786702 0.000000 33 O 6.904539 7.424737 0.000000 34 H 7.688762 8.166780 0.965592 0.000000 35 H 7.548280 6.865610 4.895349 4.976660 0.000000 36 O 7.918357 7.034941 5.817056 5.928017 0.971731 37 H 8.864439 7.999056 6.215229 6.210170 1.531625 36 37 36 O 0.000000 37 H 0.964735 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.993736 -0.907293 -0.665819 2 8 0 -6.305429 -0.067044 0.262829 3 6 0 -4.953498 0.058532 0.146688 4 6 0 -4.181997 -0.562035 -0.839139 5 6 0 -2.805565 -0.366947 -0.863123 6 6 0 -2.159011 0.441792 0.077149 7 6 0 -0.709962 0.653062 0.101635 8 6 0 0.204809 -0.211851 -0.470670 9 6 0 1.624346 -0.127633 -0.328586 10 6 0 2.285818 0.882383 0.423953 11 6 0 3.654466 0.915685 0.538367 12 6 0 4.435550 -0.058521 -0.102385 13 6 0 3.820264 -1.065441 -0.861852 14 6 0 2.451038 -1.091960 -0.968495 15 1 0 1.981316 -1.872028 -1.556283 16 1 0 4.429305 -1.809067 -1.355231 17 7 0 5.853346 -0.018689 0.015146 18 8 0 6.533686 -0.884828 -0.564374 19 8 0 6.379379 0.881516 0.695599 20 1 0 4.140823 1.691056 1.112785 21 1 0 1.707102 1.652506 0.915553 22 1 0 -0.153015 -0.979769 -1.148205 23 1 0 -0.375759 1.305700 0.893509 24 6 0 -2.958227 1.062353 1.051271 25 6 0 -4.327948 0.875727 1.094008 26 1 0 -4.932340 1.355425 1.854289 27 1 0 -2.489356 1.701999 1.790487 28 1 0 -2.235605 -0.853262 -1.644857 29 1 0 -4.638738 -1.192455 -1.588817 30 1 0 -8.041948 -0.867402 -0.380012 31 1 0 -6.880427 -0.540144 -1.688634 32 1 0 -6.637013 -1.938130 -0.602960 33 8 0 -0.744793 2.558552 -1.036915 34 1 0 0.166633 2.516548 -1.352997 35 1 0 -0.051424 -1.675674 1.319992 36 8 0 -0.118452 -2.357502 2.009107 37 1 0 0.763810 -2.397132 2.397381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8965652 0.0964276 0.0938119 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.8724298648 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.25D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000252 -0.000155 -0.000172 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= 26982003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2083 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1429 941. Error on total polarization charges = 0.02507 SCF Done: E(RB3LYP) = -1012.42262663 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158150 0.000215419 0.000025567 2 8 0.000164884 -0.000205410 -0.000010019 3 6 -0.000306905 0.000035447 -0.000018289 4 6 0.000066504 -0.000069920 -0.000035899 5 6 -0.000207269 -0.000040143 -0.000064010 6 6 -0.000131417 -0.000187371 0.000137744 7 6 0.000525708 -0.000536217 -0.000424820 8 6 0.000146618 0.000565982 0.000587427 9 6 -0.000673467 -0.000065839 -0.000090487 10 6 -0.000019848 -0.000012133 0.000026940 11 6 -0.000149503 0.000003251 -0.000000515 12 6 0.000074514 0.000244959 0.000126205 13 6 0.000120612 0.000040054 0.000012227 14 6 0.000064602 -0.000058752 -0.000019951 15 1 0.000010942 0.000001207 -0.000004653 16 1 0.000047906 -0.000033582 -0.000025961 17 7 0.000282815 0.000185780 0.000073265 18 8 -0.000192123 -0.000749645 -0.000319673 19 8 -0.000166086 0.000317358 0.000138447 20 1 -0.000053535 -0.000030235 0.000001583 21 1 -0.000073104 0.000045205 0.000019297 22 1 0.000050151 0.000071162 -0.000127189 23 1 0.000189608 0.000077317 0.000003597 24 6 0.000096337 0.000067628 -0.000026127 25 6 -0.000049478 -0.000001528 -0.000055317 26 1 0.000005666 0.000004917 -0.000002201 27 1 0.000029236 -0.000010385 0.000015995 28 1 0.000035151 0.000001675 0.000014254 29 1 -0.000011915 0.000007050 0.000002237 30 1 0.000015710 0.000014208 0.000000305 31 1 0.000007304 0.000010441 0.000012493 32 1 0.000004864 0.000005166 0.000003064 33 8 0.000067741 0.000098227 -0.000125842 34 1 -0.000090910 -0.000075862 0.000181505 35 1 0.000008170 0.000302233 -0.000425559 36 8 0.000159203 -0.000153355 0.000475571 37 1 -0.000206836 -0.000084308 -0.000081211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749645 RMS 0.000193346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000918605 RMS 0.000158351 Search for a saddle point. Step number 94 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 63 86 88 91 93 94 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 0 0 0 Eigenvalues --- -0.06006 0.00011 0.00027 0.00162 0.00253 Eigenvalues --- 0.00420 0.00533 0.00581 0.00817 0.01047 Eigenvalues --- 0.01160 0.01327 0.01441 0.01526 0.01616 Eigenvalues --- 0.01707 0.01721 0.01740 0.01846 0.01993 Eigenvalues --- 0.02055 0.02112 0.02211 0.02285 0.02354 Eigenvalues --- 0.02469 0.02582 0.02678 0.02707 0.02712 Eigenvalues --- 0.02755 0.02906 0.03752 0.04589 0.06207 Eigenvalues --- 0.07088 0.07723 0.08412 0.08495 0.10123 Eigenvalues --- 0.10341 0.10446 0.10768 0.11113 0.11222 Eigenvalues --- 0.11385 0.11589 0.11782 0.11985 0.12601 Eigenvalues --- 0.13110 0.14057 0.14828 0.15469 0.15643 Eigenvalues --- 0.16296 0.16760 0.17097 0.17273 0.18019 Eigenvalues --- 0.18845 0.19216 0.19346 0.19844 0.21596 Eigenvalues --- 0.23070 0.23902 0.26740 0.27642 0.27885 Eigenvalues --- 0.29021 0.29818 0.30022 0.32197 0.33039 Eigenvalues --- 0.33195 0.33483 0.33746 0.33870 0.33951 Eigenvalues --- 0.34664 0.34748 0.34866 0.35119 0.35211 Eigenvalues --- 0.35770 0.35998 0.36082 0.36705 0.38105 Eigenvalues --- 0.39060 0.39720 0.41108 0.41542 0.42511 Eigenvalues --- 0.42974 0.43203 0.43517 0.43721 0.45035 Eigenvalues --- 0.45920 0.47383 0.48162 0.48762 0.54382 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84637 -0.19398 -0.18229 0.14885 0.12595 D36 R14 D23 D38 D24 1 0.11937 -0.11711 -0.10935 -0.10831 0.10620 RFO step: Lambda0=9.991465644D-09 Lambda=-5.19987125D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02417819 RMS(Int)= 0.00463854 Iteration 2 RMS(Cart)= 0.00449879 RMS(Int)= 0.00009048 Iteration 3 RMS(Cart)= 0.00008873 RMS(Int)= 0.00000328 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70051 -0.00028 0.00000 -0.00129 -0.00129 2.69922 R2 2.05453 -0.00001 0.00000 -0.00001 -0.00001 2.05452 R3 2.06473 -0.00002 0.00000 0.00002 0.00002 2.06475 R4 2.06476 0.00000 0.00000 0.00005 0.00005 2.06481 R5 2.57515 -0.00034 0.00000 -0.00131 -0.00131 2.57383 R6 2.64033 0.00003 0.00000 0.00011 0.00011 2.64044 R7 2.64328 -0.00001 0.00000 0.00010 0.00010 2.64338 R8 2.62747 -0.00008 0.00000 -0.00009 -0.00009 2.62737 R9 2.04235 0.00000 0.00000 -0.00003 -0.00003 2.04232 R10 2.64305 0.00011 0.00000 0.00016 0.00016 2.64321 R11 2.04620 0.00001 0.00000 0.00001 0.00001 2.04621 R12 2.76764 0.00015 0.00000 0.00067 0.00067 2.76831 R13 2.65421 -0.00006 0.00000 -0.00004 -0.00004 2.65417 R14 2.61330 -0.00092 0.00000 -0.00252 -0.00252 2.61078 R15 2.03941 0.00012 0.00000 0.00066 0.00066 2.04007 R16 4.19519 -0.00002 0.00000 -0.00292 -0.00292 4.19227 R17 2.70063 -0.00073 0.00000 -0.00194 -0.00194 2.69869 R18 2.04997 -0.00002 0.00000 0.00003 0.00003 2.05000 R19 4.39738 -0.00006 0.00000 0.00113 0.00113 4.39851 R20 2.68846 0.00000 0.00000 0.00031 0.00031 2.68877 R21 2.68769 0.00003 0.00000 0.00029 0.00029 2.68797 R22 2.59616 0.00004 0.00000 0.00002 0.00002 2.59617 R23 2.04377 0.00008 0.00000 0.00035 0.00035 2.04412 R24 2.65218 0.00013 0.00000 0.00023 0.00023 2.65241 R25 2.04204 -0.00005 0.00000 -0.00007 -0.00007 2.04197 R26 2.65186 -0.00009 0.00000 0.00006 0.00006 2.65192 R27 2.68949 -0.00009 0.00000 -0.00042 -0.00042 2.68907 R28 2.59578 -0.00008 0.00000 -0.00026 -0.00026 2.59552 R29 2.04172 0.00006 0.00000 0.00009 0.00009 2.04181 R30 2.04810 -0.00001 0.00000 0.00001 0.00001 2.04811 R31 2.35186 0.00059 0.00000 0.00123 0.00123 2.35308 R32 2.35276 0.00024 0.00000 0.00004 0.00004 2.35281 R33 2.61356 0.00002 0.00000 -0.00004 -0.00004 2.61352 R34 2.04879 0.00001 0.00000 -0.00001 -0.00001 2.04878 R35 2.04704 -0.00000 0.00000 0.00001 0.00001 2.04705 R36 1.82470 -0.00014 0.00000 -0.00051 -0.00051 1.82420 R37 1.83631 0.00046 0.00000 0.00130 0.00130 1.83760 R38 1.82308 -0.00022 0.00000 -0.00087 -0.00087 1.82222 A1 1.84624 -0.00002 0.00000 0.00018 0.00018 1.84642 A2 1.93992 -0.00001 0.00000 -0.00010 -0.00010 1.93982 A3 1.93916 -0.00001 0.00000 0.00038 0.00038 1.93954 A4 1.91107 0.00001 0.00000 0.00007 0.00007 1.91114 A5 1.91162 0.00001 0.00000 -0.00038 -0.00038 1.91124 A6 1.91455 0.00001 0.00000 -0.00014 -0.00014 1.91442 A7 2.06763 -0.00018 0.00000 -0.00033 -0.00033 2.06730 A8 2.17367 -0.00004 0.00000 -0.00003 -0.00003 2.17364 A9 2.02617 -0.00001 0.00000 0.00003 0.00003 2.02620 A10 2.08334 0.00004 0.00000 0.00001 0.00001 2.08335 A11 2.09034 -0.00005 0.00000 -0.00009 -0.00009 2.09025 A12 2.11197 0.00001 0.00000 -0.00002 -0.00002 2.11195 A13 2.08087 0.00004 0.00000 0.00011 0.00011 2.08099 A14 2.12606 0.00000 0.00000 0.00001 0.00001 2.12607 A15 2.06068 0.00003 0.00000 0.00040 0.00040 2.06108 A16 2.09638 -0.00003 0.00000 -0.00040 -0.00040 2.09599 A17 2.15559 0.00012 0.00000 0.00105 0.00105 2.15664 A18 2.04731 0.00004 0.00000 0.00013 0.00013 2.04744 A19 2.08020 -0.00016 0.00000 -0.00117 -0.00117 2.07904 A20 2.16197 -0.00004 0.00000 0.00053 0.00053 2.16249 A21 1.98875 0.00011 0.00000 0.00070 0.00070 1.98946 A22 1.67068 0.00009 0.00000 -0.00231 -0.00231 1.66837 A23 2.06808 -0.00008 0.00000 -0.00148 -0.00149 2.06659 A24 1.91236 -0.00001 0.00000 0.00067 0.00067 1.91303 A25 1.43246 -0.00003 0.00000 0.00256 0.00256 1.43503 A26 2.18836 -0.00001 0.00000 0.00046 0.00046 2.18882 A27 2.07490 0.00002 0.00000 -0.00017 -0.00016 2.07474 A28 1.57293 -0.00012 0.00000 -0.00731 -0.00731 1.56562 A29 2.01690 -0.00001 0.00000 -0.00067 -0.00069 2.01621 A30 1.64079 0.00010 0.00000 0.00397 0.00397 1.64476 A31 1.56979 0.00007 0.00000 0.00857 0.00857 1.57835 A32 2.16068 -0.00010 0.00000 0.00019 0.00019 2.16086 A33 2.08595 0.00005 0.00000 0.00006 0.00006 2.08601 A34 2.03655 0.00005 0.00000 -0.00025 -0.00025 2.03630 A35 2.12288 -0.00003 0.00000 0.00023 0.00023 2.12311 A36 2.09114 -0.00002 0.00000 0.00007 0.00007 2.09121 A37 2.06913 0.00006 0.00000 -0.00029 -0.00029 2.06884 A38 2.09392 -0.00005 0.00000 -0.00004 -0.00004 2.09389 A39 2.10604 -0.00001 0.00000 -0.00045 -0.00045 2.10559 A40 2.08320 0.00006 0.00000 0.00049 0.00049 2.08369 A41 2.09571 0.00001 0.00000 -0.00028 -0.00028 2.09543 A42 2.09127 0.00067 0.00000 0.00306 0.00306 2.09433 A43 2.09620 -0.00068 0.00000 -0.00278 -0.00278 2.09342 A44 2.08624 0.00004 0.00000 0.00042 0.00042 2.08666 A45 2.08729 -0.00004 0.00000 -0.00044 -0.00044 2.08686 A46 2.10965 -0.00000 0.00000 0.00002 0.00002 2.10967 A47 2.13101 -0.00003 0.00000 -0.00007 -0.00007 2.13094 A48 2.07157 0.00003 0.00000 -0.00003 -0.00003 2.07153 A49 2.08061 0.00000 0.00000 0.00010 0.00010 2.08071 A50 2.07904 -0.00069 0.00000 -0.00209 -0.00209 2.07695 A51 2.07861 -0.00002 0.00000 -0.00019 -0.00019 2.07842 A52 2.12554 0.00070 0.00000 0.00228 0.00228 2.12782 A53 2.12393 -0.00004 0.00000 -0.00017 -0.00017 2.12376 A54 2.07998 -0.00000 0.00000 -0.00011 -0.00011 2.07987 A55 2.07927 0.00004 0.00000 0.00027 0.00027 2.07955 A56 2.09534 0.00001 0.00000 0.00011 0.00011 2.09545 A57 2.07662 0.00000 0.00000 -0.00008 -0.00008 2.07654 A58 2.11123 -0.00001 0.00000 -0.00004 -0.00004 2.11119 A59 1.68679 -0.00029 0.00000 -0.00060 -0.00060 1.68620 A60 1.82467 0.00008 0.00000 0.00095 0.00095 1.82562 A61 3.17265 -0.00010 0.00000 -0.00347 -0.00347 3.16917 A62 3.04158 0.00004 0.00000 0.00275 0.00275 3.04434 D1 3.12922 0.00000 0.00000 0.00062 0.00062 3.12984 D2 -1.08114 0.00000 0.00000 0.00075 0.00075 -1.08039 D3 1.05614 0.00000 0.00000 0.00077 0.00077 1.05691 D4 0.02065 -0.00009 0.00000 -0.00872 -0.00872 0.01193 D5 -3.12442 -0.00008 0.00000 -0.00773 -0.00773 -3.13215 D6 -3.13915 0.00002 0.00000 0.00133 0.00133 -3.13782 D7 0.00504 0.00001 0.00000 0.00094 0.00094 0.00599 D8 0.00602 0.00001 0.00000 0.00032 0.00032 0.00634 D9 -3.13297 -0.00000 0.00000 -0.00007 -0.00007 -3.13304 D10 -3.13989 -0.00002 0.00000 -0.00132 -0.00132 -3.14121 D11 0.00109 -0.00001 0.00000 -0.00110 -0.00110 -0.00002 D12 -0.00158 -0.00001 0.00000 -0.00039 -0.00039 -0.00197 D13 3.13940 0.00000 0.00000 -0.00017 -0.00017 3.13922 D14 -0.00189 0.00000 0.00000 -0.00001 -0.00001 -0.00190 D15 -3.13142 -0.00001 0.00000 -0.00116 -0.00116 -3.13258 D16 3.13715 0.00002 0.00000 0.00037 0.00037 3.13752 D17 0.00763 -0.00000 0.00000 -0.00078 -0.00078 0.00684 D18 3.12109 -0.00001 0.00000 0.00083 0.00083 3.12192 D19 -0.00648 -0.00002 0.00000 -0.00021 -0.00021 -0.00670 D20 -0.03282 0.00001 0.00000 0.00201 0.00201 -0.03081 D21 3.12280 0.00000 0.00000 0.00096 0.00096 3.12376 D22 -0.38462 -0.00003 0.00000 0.00425 0.00425 -0.38037 D23 -3.14117 0.00002 0.00000 0.00531 0.00531 -3.13586 D24 1.67855 0.00001 0.00000 0.00348 0.00348 1.68203 D25 2.74270 -0.00002 0.00000 0.00533 0.00533 2.74803 D26 -0.01385 0.00003 0.00000 0.00639 0.00639 -0.00746 D27 -1.47731 0.00002 0.00000 0.00455 0.00455 -1.47276 D28 0.01105 0.00001 0.00000 0.00014 0.00014 0.01119 D29 -3.13351 -0.00000 0.00000 0.00003 0.00003 -3.13348 D30 -3.11715 0.00000 0.00000 -0.00088 -0.00088 -3.11803 D31 0.02147 -0.00001 0.00000 -0.00099 -0.00099 0.02049 D32 -3.00058 0.00003 0.00000 0.00116 0.00116 -2.99942 D33 0.22846 0.00008 0.00000 0.00660 0.00660 0.23506 D34 -1.34237 0.00007 0.00000 0.00085 0.00085 -1.34152 D35 -0.26024 0.00001 0.00000 0.00053 0.00053 -0.25972 D36 2.96879 0.00006 0.00000 0.00596 0.00597 2.97476 D37 1.39797 0.00005 0.00000 0.00021 0.00021 1.39818 D38 1.33700 -0.00006 0.00000 0.00341 0.00341 1.34041 D39 -1.71715 -0.00001 0.00000 0.00885 0.00885 -1.70830 D40 2.99521 -0.00002 0.00000 0.00310 0.00310 2.99831 D41 -2.74236 0.00001 0.00000 -0.08432 -0.08432 -2.82668 D42 -0.48989 0.00000 0.00000 -0.08469 -0.08469 -0.57458 D43 1.56079 -0.00009 0.00000 -0.08540 -0.08540 1.47539 D44 -0.01013 0.00000 0.00000 0.00806 0.00806 -0.00208 D45 3.13555 0.00001 0.00000 0.00809 0.00809 -3.13954 D46 3.04659 -0.00004 0.00000 0.00280 0.00280 3.04940 D47 -0.09091 -0.00003 0.00000 0.00284 0.00284 -0.08807 D48 -1.63338 0.00008 0.00000 0.01418 0.01418 -1.61920 D49 1.51230 0.00009 0.00000 0.01421 0.01421 1.52651 D50 -2.06079 -0.00002 0.00000 -0.22751 -0.22752 -2.28830 D51 0.13157 -0.00004 0.00000 -0.22747 -0.22749 -0.09592 D52 2.14791 -0.00004 0.00000 -0.22762 -0.22759 1.92032 D53 3.13372 0.00002 0.00000 0.00136 0.00136 3.13509 D54 -0.01671 0.00001 0.00000 0.00209 0.00209 -0.01462 D55 -0.01185 0.00001 0.00000 0.00133 0.00133 -0.01052 D56 3.12090 -0.00000 0.00000 0.00206 0.00206 3.12296 D57 -3.13557 -0.00002 0.00000 -0.00104 -0.00104 -3.13662 D58 0.00373 -0.00001 0.00000 -0.00015 -0.00015 0.00359 D59 0.00982 -0.00001 0.00000 -0.00101 -0.00101 0.00881 D60 -3.13405 0.00000 0.00000 -0.00012 -0.00012 -3.13417 D61 0.00626 0.00000 0.00000 -0.00078 -0.00078 0.00547 D62 3.13995 -0.00000 0.00000 0.00008 0.00008 3.14003 D63 -3.12661 0.00001 0.00000 -0.00150 -0.00150 -3.12811 D64 0.00709 0.00001 0.00000 -0.00064 -0.00064 0.00645 D65 0.00193 -0.00000 0.00000 -0.00014 -0.00014 0.00179 D66 3.13844 -0.00001 0.00000 0.00013 0.00013 3.13857 D67 -3.13187 -0.00000 0.00000 -0.00099 -0.00099 -3.13286 D68 0.00464 -0.00001 0.00000 -0.00072 -0.00072 0.00393 D69 -0.00395 0.00000 0.00000 0.00046 0.00046 -0.00349 D70 3.13713 -0.00001 0.00000 -0.00019 -0.00019 3.13693 D71 -3.14044 0.00000 0.00000 0.00016 0.00016 -3.14028 D72 0.00063 -0.00001 0.00000 -0.00048 -0.00048 0.00015 D73 -3.13488 -0.00002 0.00000 -0.00343 -0.00343 -3.13831 D74 0.00731 -0.00001 0.00000 -0.00267 -0.00267 0.00464 D75 0.00163 -0.00003 0.00000 -0.00315 -0.00315 -0.00152 D76 -3.13936 -0.00001 0.00000 -0.00239 -0.00239 3.14143 D77 -0.00218 0.00001 0.00000 0.00015 0.00015 -0.00203 D78 -3.14148 -0.00001 0.00000 -0.00075 -0.00075 3.14095 D79 3.13993 0.00001 0.00000 0.00080 0.00080 3.14074 D80 0.00064 -0.00000 0.00000 -0.00010 -0.00010 0.00054 D81 -0.00718 -0.00000 0.00000 0.00016 0.00016 -0.00702 D82 3.13504 -0.00001 0.00000 -0.00006 -0.00006 3.13498 D83 3.13738 0.00002 0.00000 0.00027 0.00027 3.13765 D84 -0.00359 0.00000 0.00000 0.00005 0.00005 -0.00354 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.260205 0.001800 NO RMS Displacement 0.027223 0.001200 NO Predicted change in Energy=-3.062682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.080954 -0.924333 -0.270623 2 8 0 -6.360996 0.070286 0.459182 3 6 0 -5.012033 0.150435 0.289014 4 6 0 -4.271442 -0.668817 -0.566955 5 6 0 -2.894173 -0.503154 -0.660508 6 6 0 -2.216463 0.469968 0.081234 7 6 0 -0.765075 0.662087 0.030458 8 6 0 0.127102 -0.310215 -0.378652 9 6 0 1.549359 -0.219443 -0.287140 10 6 0 2.238230 0.906170 0.244758 11 6 0 3.609583 0.943147 0.318561 12 6 0 4.366239 -0.144991 -0.143508 13 6 0 3.723295 -1.269777 -0.682794 14 6 0 2.351785 -1.298582 -0.750640 15 1 0 1.860990 -2.169777 -1.168720 16 1 0 4.313698 -2.101152 -1.040110 17 7 0 5.786828 -0.105730 -0.070708 18 8 0 6.439910 -1.079820 -0.489218 19 8 0 6.340606 0.900179 0.410569 20 1 0 4.116169 1.807076 0.724290 21 1 0 1.678570 1.762658 0.595871 22 1 0 -0.253328 -1.189531 -0.887470 23 1 0 -0.404507 1.453650 0.669888 24 6 0 -2.984987 1.287421 0.926122 25 6 0 -4.355039 1.133774 1.036069 26 1 0 -4.935653 1.766857 1.696015 27 1 0 -2.491386 2.056714 1.509190 28 1 0 -2.348076 -1.146993 -1.338540 29 1 0 -4.752911 -1.431615 -1.162223 30 1 0 -8.121140 -0.813688 0.025654 31 1 0 -6.989716 -0.765940 -1.347841 32 1 0 -6.733759 -1.928446 -0.015488 33 8 0 -0.816207 2.301529 -1.463246 34 1 0 0.109633 2.238551 -1.729144 35 1 0 -0.109893 -1.375592 1.677188 36 8 0 -0.174665 -1.900404 2.493261 37 1 0 0.740136 -2.055419 2.755822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428363 0.000000 3 C 2.397656 1.362014 0.000000 4 C 2.836628 2.442430 1.397258 0.000000 5 C 4.225936 3.688007 2.411244 1.390347 0.000000 6 C 5.072588 4.180878 2.821433 2.437194 1.398728 7 C 6.519026 5.643435 4.285474 3.797738 2.523546 8 C 7.234976 6.553027 5.202757 4.417153 3.040522 9 C 8.659067 7.950764 6.597017 5.844823 4.468208 10 C 9.511233 8.642417 7.289678 6.746502 5.398821 11 C 10.868404 10.009700 8.658032 8.092782 6.734182 12 C 11.474395 10.746308 9.392887 8.663903 7.287602 13 C 10.817624 10.236835 8.903222 8.018128 6.661763 14 C 9.452356 8.902248 7.576697 6.655635 5.306685 15 H 9.072820 8.675770 7.399109 6.342060 5.064335 16 H 11.481075 10.996003 9.685322 8.716655 7.392638 17 N 12.895344 12.160649 10.807887 10.086234 8.710086 18 O 13.523524 12.887412 11.544096 10.719516 9.353448 19 O 13.562121 12.728777 11.378018 10.771855 9.402005 20 H 11.568319 10.623450 9.287518 8.840213 7.509975 21 H 9.203259 8.216898 6.888946 6.531988 5.255699 22 H 6.860561 6.379985 5.081820 4.064371 2.738008 23 H 7.149427 6.118647 4.803408 4.581248 3.434745 24 C 4.806350 3.618962 2.409888 2.776889 2.394119 25 C 3.657029 2.342577 1.398817 2.413713 2.773452 26 H 3.963898 2.537658 2.144366 3.390386 3.856656 27 H 5.754868 4.474627 3.387681 3.861022 3.379756 28 H 4.856969 4.562575 3.380668 2.126812 1.082810 29 H 2.544026 2.733239 2.162433 1.080749 2.137444 30 H 1.087203 2.016796 3.265799 3.897737 5.280950 31 H 1.092616 2.088036 2.725851 2.829881 4.161124 32 H 1.092649 2.087868 2.716396 2.820246 4.146073 33 O 7.146719 6.278444 5.030167 4.643807 3.581701 34 H 7.989722 7.166532 5.887670 5.384913 4.204972 35 H 7.252123 6.530726 5.318530 4.780606 3.738742 36 O 7.502572 6.803806 5.697786 5.259782 4.392527 37 H 8.462161 7.760106 6.636141 6.170853 5.223891 6 7 8 9 10 6 C 0.000000 7 C 1.464929 0.000000 8 C 2.512465 1.381565 0.000000 9 C 3.846090 2.496912 1.428086 0.000000 10 C 4.478985 3.020818 2.514974 1.422836 0.000000 11 C 5.850046 4.393134 3.766257 2.441928 1.373835 12 C 6.615183 5.197309 4.248867 2.821521 2.405017 13 C 6.236279 4.938248 3.734416 2.446577 2.792940 14 C 4.968770 3.764194 2.462612 1.422414 2.421702 15 H 5.015602 4.043971 2.662432 2.162892 3.406123 16 H 7.107114 5.880097 4.601365 3.427734 3.873297 17 N 8.025409 6.597516 5.671785 4.244516 3.703513 18 O 8.812494 7.430754 6.360508 4.969766 4.704996 19 O 8.574204 7.119823 6.379307 4.969547 4.105730 20 H 6.504122 5.061516 4.648876 3.423197 2.137343 21 H 4.136082 2.739041 2.766505 2.173736 1.081699 22 H 2.747039 2.129077 1.084814 2.133343 3.446994 23 H 2.144138 1.079561 2.119733 2.744584 2.732130 24 C 1.404527 2.474119 3.733628 4.929801 5.281251 25 C 2.434308 3.757869 4.916923 6.200322 6.644484 26 H 3.418104 4.624751 5.852347 7.066377 7.369636 27 H 2.152302 2.666792 4.002847 4.973461 5.029097 28 H 2.155839 2.766373 2.783539 4.141956 5.268445 29 H 3.405257 4.659283 5.068141 6.477172 7.504725 30 H 6.042853 7.502642 8.273479 9.693788 10.503451 31 H 5.133582 6.533385 7.196951 8.622038 9.512482 32 H 5.115438 6.506778 7.058468 8.461946 9.412723 33 O 2.775023 2.218455 2.981172 3.651634 3.767478 34 H 3.437452 2.519237 2.884500 3.192792 3.194128 35 H 3.223476 2.700577 2.327590 2.819288 3.573790 36 O 3.950377 3.602824 3.296612 3.678114 4.330668 37 H 4.719373 4.132566 3.639571 3.644896 4.161819 11 12 13 14 15 11 C 0.000000 12 C 1.403595 0.000000 13 C 2.431599 1.403335 0.000000 14 C 2.783989 2.399459 1.373488 0.000000 15 H 3.867800 3.380398 2.124689 1.083814 0.000000 16 H 3.407275 2.152492 1.080479 2.139395 2.457036 17 N 2.447870 1.422995 2.447003 3.699286 4.569259 18 O 3.571506 2.300768 2.730120 4.102312 4.755653 19 O 2.732910 2.301632 3.571341 4.700388 5.655594 20 H 1.080564 2.150854 3.406062 3.864398 4.948199 21 H 2.115966 3.377776 3.874474 3.411378 4.314059 22 H 4.574376 4.794261 3.982695 2.610983 2.347408 23 H 4.061646 5.096792 5.126944 4.146062 4.652116 24 C 6.631441 7.565476 7.357236 6.162798 6.310632 25 C 7.999147 8.893105 8.601803 7.354602 7.376554 26 H 8.694650 9.672859 9.479307 8.275856 8.360511 27 H 6.315018 7.389583 7.381910 6.310400 6.631561 28 H 6.527509 6.893050 6.107915 4.738914 4.334878 29 H 8.818363 9.265640 8.491296 7.117852 6.654969 30 H 11.865165 12.506415 11.874365 10.512846 10.144379 31 H 10.864760 11.436507 10.745452 9.375713 8.963137 32 H 10.739756 11.243089 10.499005 9.136974 8.675130 33 O 4.960611 5.880894 5.828414 4.848173 5.219838 34 H 4.256855 5.129737 5.144100 4.300700 4.776472 35 H 4.588782 4.986488 4.502670 3.458344 3.551662 36 O 5.209188 5.536590 5.067455 4.155483 4.198399 37 H 4.813041 5.020405 4.619583 3.932619 4.083065 16 17 18 19 20 16 H 0.000000 17 N 2.662999 0.000000 18 O 2.422268 1.245198 0.000000 19 O 3.901387 1.245051 2.177126 0.000000 20 H 4.292595 2.661194 3.899557 2.422603 0.000000 21 H 4.954731 4.562126 5.650439 4.744765 2.441384 22 H 4.659622 6.190736 6.705973 7.037881 5.538044 23 H 6.149973 6.427502 7.389726 6.772749 4.534797 24 C 8.283676 8.937521 9.820168 9.347857 7.123004 25 C 9.482735 10.277100 11.124631 10.716466 8.503640 26 H 10.392226 11.027216 11.928212 11.382334 9.103919 27 H 8.372332 8.700637 9.674685 8.974889 6.658691 28 H 6.736372 8.298692 8.829188 9.096345 7.400558 29 H 9.092117 10.678740 11.218554 11.444522 9.628532 30 H 12.546657 13.926309 14.572581 14.568034 12.534282 31 H 11.386160 12.857178 13.460706 13.548632 11.586837 32 H 11.096214 12.652685 13.209471 13.383634 11.498797 33 O 6.773372 7.164784 8.064334 7.529604 5.418314 34 H 6.081278 6.362123 7.254061 6.722695 4.717821 35 H 5.241975 6.280049 6.905122 6.956464 5.375592 36 O 5.715804 6.733067 7.302133 7.391186 5.940195 37 H 5.213592 6.104069 6.630950 6.752854 5.517571 21 22 23 24 25 21 H 0.000000 22 H 3.827264 0.000000 23 H 2.107172 3.071584 0.000000 24 C 4.699327 4.109303 2.598493 0.000000 25 C 6.082245 5.091343 3.980340 1.383017 0.000000 26 H 6.705093 6.110548 4.656427 2.151207 1.083252 27 H 4.278919 4.614216 2.328771 1.084168 2.132806 28 H 5.331219 2.143185 3.817668 3.385369 3.855978 29 H 7.393120 4.514459 5.530824 3.857448 3.401767 30 H 10.148745 7.929535 8.068599 5.621884 4.358563 31 H 9.236395 6.765374 7.236213 5.042326 4.029077 32 H 9.206806 6.580450 7.208866 5.028093 4.017621 33 O 3.279368 3.582716 2.332093 3.382471 4.487044 34 H 2.844948 3.548507 2.575998 4.187095 5.366585 35 H 3.770472 2.575396 3.017626 3.990226 4.972847 36 O 4.522454 3.455556 3.824552 4.529466 5.367045 37 H 4.485951 3.874314 4.239681 5.329064 6.252144 26 27 28 29 30 26 H 0.000000 27 H 2.468473 0.000000 28 H 4.939089 4.288804 0.000000 29 H 4.293384 4.941597 2.428030 0.000000 30 H 4.426810 6.491088 5.941413 3.624617 0.000000 31 H 4.460862 6.030337 4.657264 2.341126 1.780137 32 H 4.451707 6.016965 4.647079 2.342136 1.780226 33 O 5.218874 3.420751 3.775511 5.433657 8.079818 34 H 6.116300 4.157544 4.201763 6.118485 8.952157 35 H 5.758759 4.180964 3.762491 5.442703 8.198987 36 O 6.062294 4.689816 4.469233 5.877301 8.391454 37 H 6.924418 5.376473 5.208271 6.775971 9.355102 31 32 33 34 35 31 H 0.000000 32 H 1.786644 0.000000 33 O 6.894556 7.416611 0.000000 34 H 7.718362 8.193442 0.965323 0.000000 35 H 7.540188 6.859038 4.886966 4.971249 0.000000 36 O 7.904808 7.022558 5.807045 5.919500 0.972419 37 H 8.846095 7.972163 6.261449 6.241044 1.532372 36 37 36 O 0.000000 37 H 0.964276 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.992274 -0.906071 -0.663946 2 8 0 -6.303443 -0.065276 0.262768 3 6 0 -4.952229 0.059308 0.145382 4 6 0 -4.180663 -0.570980 -0.834289 5 6 0 -2.804124 -0.377124 -0.859243 6 6 0 -2.157491 0.439862 0.073945 7 6 0 -0.708213 0.652072 0.097938 8 6 0 0.206865 -0.213677 -0.469365 9 6 0 1.625221 -0.128792 -0.326217 10 6 0 2.285625 0.878634 0.431030 11 6 0 3.654267 0.913702 0.545097 12 6 0 4.436736 -0.056685 -0.100016 13 6 0 3.822399 -1.061426 -0.863191 14 6 0 2.453348 -1.089636 -0.969836 15 1 0 1.984716 -1.867708 -1.561140 16 1 0 4.432618 -1.801885 -1.359968 17 7 0 5.854587 -0.018709 0.014750 18 8 0 6.530897 -0.886677 -0.568136 19 8 0 6.382812 0.879835 0.695740 20 1 0 4.139069 1.687197 1.123277 21 1 0 1.705920 1.645227 0.927366 22 1 0 -0.149254 -0.981037 -1.148451 23 1 0 -0.373679 1.307798 0.887598 24 6 0 -2.956700 1.070270 1.041697 25 6 0 -4.326572 0.885085 1.085240 26 1 0 -4.931084 1.372359 1.840598 27 1 0 -2.487577 1.716370 1.775113 28 1 0 -2.233549 -0.871766 -1.635292 29 1 0 -4.637474 -1.208224 -1.578105 30 1 0 -8.040429 -0.865037 -0.378116 31 1 0 -6.878734 -0.540623 -1.687355 32 1 0 -6.636694 -1.937244 -0.599714 33 8 0 -0.748628 2.549823 -1.050298 34 1 0 0.183847 2.548551 -1.299971 35 1 0 -0.061775 -1.660250 1.334225 36 8 0 -0.137665 -2.334153 2.031142 37 1 0 0.773023 -2.528442 2.281600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8976508 0.0964247 0.0938428 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.0766458342 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.22D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001160 0.000112 0.000113 Ang= 0.13 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= 27036012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2575 2484. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1972 830. Error on total polarization charges = 0.02512 SCF Done: E(RB3LYP) = -1012.42265998 A.U. after 13 cycles NFock= 13 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 -0.000098462 -0.000052115 -0.000073179 2 8 -0.000093429 -0.000002094 0.000119207 3 6 0.000170655 0.000060945 -0.000056206 4 6 0.000004552 -0.000015156 -0.000008326 5 6 0.000106146 0.000044404 -0.000005244 6 6 -0.000005475 0.000062255 0.000164370 7 6 -0.000135563 0.000174698 0.000070365 8 6 0.000147240 -0.000286389 -0.000017310 9 6 0.000057874 -0.000014707 0.000006264 10 6 -0.000025864 -0.000008116 -0.000009228 11 6 0.000066579 -0.000008473 0.000002241 12 6 -0.000085126 -0.000072431 -0.000052410 13 6 -0.000047509 -0.000012617 -0.000016396 14 6 -0.000039002 0.000016499 0.000018751 15 1 -0.000002961 0.000003639 0.000002526 16 1 -0.000017269 0.000011560 0.000004261 17 7 -0.000078206 -0.000123841 0.000047896 18 8 0.000081500 0.000195507 0.000063299 19 8 0.000076155 -0.000022888 -0.000039612 20 1 0.000018751 0.000003070 0.000007513 21 1 0.000030668 -0.000011584 -0.000004092 22 1 0.000029808 0.000007402 -0.000055287 23 1 -0.000118094 -0.000021174 -0.000034343 24 6 -0.000038136 -0.000022758 -0.000000711 25 6 0.000015944 0.000011423 0.000006977 26 1 -0.000002151 0.000000140 0.000000195 27 1 -0.000000717 -0.000009591 -0.000003673 28 1 -0.000014794 -0.000007592 -0.000011433 29 1 0.000006287 0.000006069 -0.000003857 30 1 -0.000006778 0.000013990 -0.000018127 31 1 0.000014769 -0.000001512 -0.000006624 32 1 -0.000009209 0.000005417 0.000009178 33 8 -0.000156549 0.000055425 0.000061161 34 1 0.000166869 -0.000030254 -0.000084675 35 1 0.000061713 -0.000085653 0.000084357 36 8 -0.000282869 0.000182301 -0.000179727 37 1 0.000202654 -0.000045800 0.000011901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286389 RMS 0.000078760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330994 RMS 0.000060358 Search for a saddle point. Step number 95 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 62 86 87 88 90 91 92 93 94 95 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 0 0 0 0 Eigenvalues --- -0.05996 0.00000 0.00050 0.00199 0.00275 Eigenvalues --- 0.00425 0.00533 0.00584 0.00832 0.01046 Eigenvalues --- 0.01162 0.01325 0.01440 0.01526 0.01616 Eigenvalues --- 0.01708 0.01721 0.01739 0.01843 0.01987 Eigenvalues --- 0.02053 0.02113 0.02211 0.02281 0.02353 Eigenvalues --- 0.02467 0.02579 0.02677 0.02704 0.02711 Eigenvalues --- 0.02746 0.02900 0.03751 0.04589 0.06208 Eigenvalues --- 0.07101 0.07730 0.08412 0.08495 0.10128 Eigenvalues --- 0.10346 0.10447 0.10769 0.11113 0.11225 Eigenvalues --- 0.11396 0.11591 0.11783 0.11988 0.12601 Eigenvalues --- 0.13119 0.14063 0.14837 0.15468 0.15644 Eigenvalues --- 0.16297 0.16760 0.17097 0.17275 0.18023 Eigenvalues --- 0.18845 0.19226 0.19347 0.19845 0.21612 Eigenvalues --- 0.23077 0.23904 0.26745 0.27661 0.27885 Eigenvalues --- 0.29032 0.29842 0.30052 0.32202 0.33042 Eigenvalues --- 0.33201 0.33483 0.33746 0.33870 0.33961 Eigenvalues --- 0.34664 0.34749 0.34868 0.35126 0.35212 Eigenvalues --- 0.35771 0.35999 0.36084 0.36710 0.38104 Eigenvalues --- 0.39063 0.39748 0.41146 0.41544 0.42568 Eigenvalues --- 0.42974 0.43203 0.43520 0.43747 0.45049 Eigenvalues --- 0.45929 0.47416 0.48163 0.48764 0.54385 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84623 -0.19402 -0.18220 0.15084 0.12495 D36 R14 D23 D38 D24 1 0.11892 -0.11695 -0.10995 -0.10867 0.10520 RFO step: Lambda0=2.293549847D-09 Lambda=-4.92409652D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02310040 RMS(Int)= 0.04206183 Iteration 2 RMS(Cart)= 0.02501579 RMS(Int)= 0.01665258 Iteration 3 RMS(Cart)= 0.01634081 RMS(Int)= 0.00110041 Iteration 4 RMS(Cart)= 0.00109177 RMS(Int)= 0.00000862 Iteration 5 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000846 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69922 0.00012 0.00000 0.00198 0.00198 2.70120 R2 2.05452 0.00000 0.00000 -0.00001 -0.00001 2.05451 R3 2.06475 0.00000 0.00000 -0.00009 -0.00009 2.06466 R4 2.06481 -0.00000 0.00000 -0.00003 -0.00003 2.06478 R5 2.57383 0.00020 0.00000 0.00214 0.00214 2.57598 R6 2.64044 0.00001 0.00000 -0.00003 -0.00003 2.64041 R7 2.64338 0.00002 0.00000 -0.00018 -0.00018 2.64321 R8 2.62737 0.00000 0.00000 0.00008 0.00008 2.62746 R9 2.04232 -0.00000 0.00000 0.00002 0.00002 2.04234 R10 2.64321 -0.00005 0.00000 -0.00030 -0.00030 2.64291 R11 2.04621 0.00000 0.00000 -0.00004 -0.00004 2.04618 R12 2.76831 -0.00005 0.00000 -0.00067 -0.00067 2.76765 R13 2.65417 -0.00001 0.00000 -0.00008 -0.00008 2.65409 R14 2.61078 0.00033 0.00000 0.00399 0.00399 2.61477 R15 2.04007 -0.00008 0.00000 -0.00104 -0.00104 2.03903 R16 4.19227 0.00004 0.00000 0.00196 0.00196 4.19423 R17 2.69869 0.00003 0.00000 0.00109 0.00109 2.69978 R18 2.05000 0.00001 0.00000 -0.00006 -0.00006 2.04994 R19 4.39851 -0.00010 0.00000 -0.00701 -0.00701 4.39150 R20 2.68877 -0.00001 0.00000 -0.00039 -0.00039 2.68838 R21 2.68797 -0.00003 0.00000 -0.00033 -0.00033 2.68764 R22 2.59617 -0.00000 0.00000 0.00001 0.00001 2.59618 R23 2.04412 -0.00003 0.00000 -0.00034 -0.00034 2.04378 R24 2.65241 -0.00005 0.00000 -0.00034 -0.00034 2.65207 R25 2.04197 0.00002 0.00000 0.00011 0.00011 2.04208 R26 2.65192 0.00003 0.00000 -0.00012 -0.00012 2.65180 R27 2.68907 0.00008 0.00000 0.00081 0.00081 2.68988 R28 2.59552 0.00002 0.00000 0.00035 0.00035 2.59587 R29 2.04181 -0.00002 0.00000 -0.00014 -0.00014 2.04167 R30 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 R31 2.35308 -0.00013 0.00000 -0.00161 -0.00161 2.35147 R32 2.35281 0.00000 0.00000 0.00018 0.00018 2.35299 R33 2.61352 -0.00001 0.00000 0.00007 0.00007 2.61360 R34 2.04878 -0.00001 0.00000 0.00001 0.00001 2.04879 R35 2.04705 0.00000 0.00000 -0.00001 -0.00001 2.04704 R36 1.82420 0.00018 0.00000 0.00126 0.00126 1.82545 R37 1.83760 -0.00021 0.00000 -0.00157 -0.00157 1.83604 R38 1.82222 0.00021 0.00000 0.00146 0.00146 1.82367 A1 1.84642 0.00001 0.00000 -0.00032 -0.00032 1.84610 A2 1.93982 -0.00000 0.00000 -0.00010 -0.00010 1.93971 A3 1.93954 -0.00001 0.00000 -0.00055 -0.00055 1.93899 A4 1.91114 -0.00000 0.00000 0.00018 0.00018 1.91132 A5 1.91124 0.00000 0.00000 0.00050 0.00050 1.91174 A6 1.91442 0.00000 0.00000 0.00030 0.00030 1.91471 A7 2.06730 0.00008 0.00000 0.00062 0.00062 2.06792 A8 2.17364 0.00002 0.00000 0.00009 0.00009 2.17373 A9 2.02620 -0.00001 0.00000 -0.00022 -0.00022 2.02597 A10 2.08335 -0.00001 0.00000 0.00013 0.00013 2.08348 A11 2.09025 -0.00000 0.00000 0.00001 0.00001 2.09026 A12 2.11195 0.00001 0.00000 0.00006 0.00006 2.11201 A13 2.08099 -0.00000 0.00000 -0.00007 -0.00007 2.08092 A14 2.12607 0.00000 0.00000 -0.00014 -0.00014 2.12593 A15 2.06108 -0.00002 0.00000 -0.00056 -0.00056 2.06052 A16 2.09599 0.00002 0.00000 0.00070 0.00070 2.09668 A17 2.15664 -0.00017 0.00000 -0.00161 -0.00161 2.15502 A18 2.04744 0.00002 0.00000 0.00014 0.00014 2.04758 A19 2.07904 0.00015 0.00000 0.00148 0.00148 2.08051 A20 2.16249 -0.00005 0.00000 -0.00071 -0.00071 2.16178 A21 1.98946 -0.00004 0.00000 -0.00163 -0.00163 1.98783 A22 1.66837 0.00004 0.00000 0.00316 0.00316 1.67153 A23 2.06659 0.00008 0.00000 0.00207 0.00207 2.06866 A24 1.91303 0.00001 0.00000 -0.00052 -0.00052 1.91251 A25 1.43503 -0.00001 0.00000 -0.00233 -0.00233 1.43270 A26 2.18882 0.00005 0.00000 0.00031 0.00028 2.18910 A27 2.07474 -0.00001 0.00000 -0.00062 -0.00057 2.07416 A28 1.56562 -0.00011 0.00000 -0.00813 -0.00813 1.55749 A29 2.01621 -0.00004 0.00000 0.00039 0.00037 2.01658 A30 1.64476 0.00007 0.00000 -0.00299 -0.00299 1.64178 A31 1.57835 0.00003 0.00000 0.01130 0.01130 1.58965 A32 2.16086 0.00004 0.00000 0.00035 0.00035 2.16121 A33 2.08601 -0.00004 0.00000 -0.00069 -0.00069 2.08532 A34 2.03630 -0.00000 0.00000 0.00034 0.00034 2.03664 A35 2.12311 0.00000 0.00000 -0.00039 -0.00039 2.12271 A36 2.09121 0.00002 0.00000 0.00005 0.00005 2.09127 A37 2.06884 -0.00002 0.00000 0.00033 0.00033 2.06917 A38 2.09389 0.00001 0.00000 0.00010 0.00010 2.09398 A39 2.10559 0.00001 0.00000 0.00064 0.00064 2.10623 A40 2.08369 -0.00002 0.00000 -0.00074 -0.00074 2.08295 A41 2.09543 -0.00000 0.00000 0.00045 0.00045 2.09588 A42 2.09433 -0.00022 0.00000 -0.00448 -0.00448 2.08984 A43 2.09342 0.00022 0.00000 0.00403 0.00403 2.09745 A44 2.08666 -0.00001 0.00000 -0.00067 -0.00067 2.08599 A45 2.08686 0.00001 0.00000 0.00063 0.00063 2.08749 A46 2.10967 0.00000 0.00000 0.00004 0.00004 2.10970 A47 2.13094 0.00001 0.00000 0.00016 0.00016 2.13111 A48 2.07153 -0.00001 0.00000 -0.00004 -0.00004 2.07150 A49 2.08071 0.00000 0.00000 -0.00013 -0.00013 2.08058 A50 2.07695 0.00021 0.00000 0.00316 0.00316 2.08011 A51 2.07842 -0.00001 0.00000 0.00019 0.00019 2.07860 A52 2.12782 -0.00020 0.00000 -0.00335 -0.00335 2.12447 A53 2.12376 -0.00001 0.00000 0.00005 0.00005 2.12381 A54 2.07987 -0.00000 0.00000 -0.00006 -0.00006 2.07982 A55 2.07955 0.00001 0.00000 0.00001 0.00001 2.07956 A56 2.09545 -0.00000 0.00000 -0.00019 -0.00019 2.09526 A57 2.07654 -0.00000 0.00000 0.00010 0.00010 2.07665 A58 2.11119 0.00000 0.00000 0.00009 0.00009 2.11127 A59 1.68620 0.00002 0.00000 -0.00635 -0.00635 1.67985 A60 1.82562 -0.00006 0.00000 -0.00121 -0.00121 1.82441 A61 3.16917 -0.00010 0.00000 -0.00901 -0.00901 3.16016 A62 3.04434 0.00007 0.00000 0.03167 0.03167 3.07601 D1 3.12984 0.00003 0.00000 0.01164 0.01164 3.14148 D2 -1.08039 0.00003 0.00000 0.01161 0.01161 -1.06878 D3 1.05691 0.00003 0.00000 0.01153 0.01153 1.06844 D4 0.01193 -0.00001 0.00000 -0.00420 -0.00420 0.00774 D5 -3.13215 -0.00001 0.00000 -0.00371 -0.00371 -3.13586 D6 -3.13782 0.00000 0.00000 0.00027 0.00027 -3.13755 D7 0.00599 0.00000 0.00000 0.00009 0.00009 0.00608 D8 0.00634 -0.00000 0.00000 -0.00023 -0.00023 0.00611 D9 -3.13304 -0.00000 0.00000 -0.00041 -0.00041 -3.13345 D10 -3.14121 -0.00000 0.00000 -0.00011 -0.00011 -3.14132 D11 -0.00002 -0.00000 0.00000 -0.00021 -0.00021 -0.00022 D12 -0.00197 0.00000 0.00000 0.00034 0.00035 -0.00162 D13 3.13922 0.00000 0.00000 0.00025 0.00025 3.13947 D14 -0.00190 0.00000 0.00000 0.00015 0.00015 -0.00175 D15 -3.13258 0.00000 0.00000 0.00063 0.00063 -3.13195 D16 3.13752 -0.00000 0.00000 0.00032 0.00032 3.13784 D17 0.00684 0.00000 0.00000 0.00080 0.00080 0.00764 D18 3.12192 0.00000 0.00000 0.00005 0.00005 3.12197 D19 -0.00670 -0.00000 0.00000 -0.00017 -0.00017 -0.00687 D20 -0.03081 -0.00000 0.00000 -0.00045 -0.00045 -0.03126 D21 3.12376 -0.00000 0.00000 -0.00067 -0.00067 3.12309 D22 -0.38037 -0.00003 0.00000 -0.00781 -0.00781 -0.38818 D23 -3.13586 -0.00001 0.00000 -0.00750 -0.00750 3.13983 D24 1.68203 -0.00001 0.00000 -0.00624 -0.00624 1.67579 D25 2.74803 -0.00002 0.00000 -0.00760 -0.00760 2.74043 D26 -0.00746 -0.00001 0.00000 -0.00729 -0.00729 -0.01475 D27 -1.47276 -0.00001 0.00000 -0.00603 -0.00603 -1.47879 D28 0.01119 0.00000 0.00000 0.00029 0.00029 0.01147 D29 -3.13348 -0.00000 0.00000 -0.00013 -0.00013 -3.13361 D30 -3.11803 0.00000 0.00000 0.00010 0.00010 -3.11793 D31 0.02049 0.00000 0.00000 -0.00032 -0.00032 0.02017 D32 -2.99942 0.00004 0.00000 0.00064 0.00064 -2.99878 D33 0.23506 0.00003 0.00000 -0.00039 -0.00039 0.23467 D34 -1.34152 0.00005 0.00000 -0.00881 -0.00881 -1.35033 D35 -0.25972 -0.00000 0.00000 -0.00047 -0.00047 -0.26019 D36 2.97476 -0.00002 0.00000 -0.00150 -0.00150 2.97326 D37 1.39818 0.00001 0.00000 -0.00992 -0.00992 1.38826 D38 1.34041 0.00002 0.00000 -0.00277 -0.00278 1.33763 D39 -1.70830 0.00000 0.00000 -0.00380 -0.00380 -1.71211 D40 2.99831 0.00003 0.00000 -0.01222 -0.01223 2.98608 D41 -2.82668 0.00002 0.00000 0.08076 0.08076 -2.74593 D42 -0.57458 -0.00001 0.00000 0.08143 0.08143 -0.49315 D43 1.47539 0.00007 0.00000 0.08285 0.08285 1.55824 D44 -0.00208 -0.00004 0.00000 -0.00757 -0.00758 -0.00965 D45 -3.13954 -0.00004 0.00000 -0.00750 -0.00750 3.13614 D46 3.04940 -0.00003 0.00000 -0.00662 -0.00662 3.04278 D47 -0.08807 -0.00003 0.00000 -0.00655 -0.00655 -0.09462 D48 -1.61920 0.00004 0.00000 0.00454 0.00454 -1.61466 D49 1.52651 0.00004 0.00000 0.00462 0.00462 1.53113 D50 -2.28830 -0.00003 0.00000 -0.52519 -0.52526 -2.81356 D51 -0.09592 0.00001 0.00000 -0.52657 -0.52656 -0.62248 D52 1.92032 -0.00003 0.00000 -0.52496 -0.52490 1.39542 D53 3.13509 -0.00000 0.00000 -0.00071 -0.00071 3.13437 D54 -0.01462 -0.00000 0.00000 -0.00213 -0.00213 -0.01675 D55 -0.01052 -0.00000 0.00000 -0.00079 -0.00079 -0.01131 D56 3.12296 -0.00000 0.00000 -0.00220 -0.00220 3.12075 D57 -3.13662 0.00000 0.00000 0.00092 0.00092 -3.13570 D58 0.00359 0.00000 0.00000 0.00067 0.00067 0.00426 D59 0.00881 0.00000 0.00000 0.00099 0.00099 0.00980 D60 -3.13417 -0.00000 0.00000 0.00074 0.00074 -3.13343 D61 0.00547 -0.00000 0.00000 0.00021 0.00021 0.00568 D62 3.14003 0.00000 0.00000 -0.00045 -0.00045 3.13958 D63 -3.12811 0.00000 0.00000 0.00161 0.00161 -3.12650 D64 0.00645 0.00000 0.00000 0.00094 0.00095 0.00740 D65 0.00179 0.00000 0.00000 0.00022 0.00022 0.00201 D66 3.13857 0.00000 0.00000 -0.00028 -0.00028 3.13829 D67 -3.13286 0.00000 0.00000 0.00087 0.00087 -3.13199 D68 0.00393 0.00000 0.00000 0.00037 0.00037 0.00429 D69 -0.00349 -0.00000 0.00000 -0.00003 -0.00003 -0.00352 D70 3.13693 -0.00000 0.00000 -0.00035 -0.00035 3.13659 D71 -3.14028 -0.00000 0.00000 0.00050 0.00050 -3.13978 D72 0.00015 0.00000 0.00000 0.00018 0.00018 0.00032 D73 -3.13831 0.00003 0.00000 0.00045 0.00045 -3.13786 D74 0.00464 -0.00004 0.00000 -0.00320 -0.00320 0.00145 D75 -0.00152 0.00003 0.00000 -0.00006 -0.00006 -0.00158 D76 3.14143 -0.00004 0.00000 -0.00370 -0.00370 3.13773 D77 -0.00203 0.00000 0.00000 -0.00060 -0.00060 -0.00264 D78 3.14095 0.00000 0.00000 -0.00035 -0.00035 3.14061 D79 3.14074 -0.00000 0.00000 -0.00028 -0.00028 3.14046 D80 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D81 -0.00702 -0.00000 0.00000 -0.00038 -0.00038 -0.00740 D82 3.13498 -0.00000 0.00000 -0.00028 -0.00028 3.13470 D83 3.13765 0.00000 0.00000 0.00004 0.00004 3.13769 D84 -0.00354 0.00000 0.00000 0.00014 0.00014 -0.00340 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.581795 0.001800 NO RMS Displacement 0.058600 0.001200 NO Predicted change in Energy=-4.557591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.077788 -0.925856 -0.264004 2 8 0 -6.357651 0.068587 0.467915 3 6 0 -5.007979 0.152203 0.295953 4 6 0 -4.266093 -0.666011 -0.559862 5 6 0 -2.889299 -0.496908 -0.654890 6 6 0 -2.213609 0.478539 0.085341 7 6 0 -0.762957 0.672694 0.031546 8 6 0 0.131170 -0.303707 -0.370630 9 6 0 1.554019 -0.211231 -0.281012 10 6 0 2.243215 0.922432 0.232497 11 6 0 3.614605 0.959536 0.305615 12 6 0 4.370408 -0.136253 -0.138893 13 6 0 3.727282 -1.269228 -0.660361 14 6 0 2.355561 -1.297821 -0.727801 15 1 0 1.864089 -2.175025 -1.132306 16 1 0 4.316913 -2.106540 -1.004624 17 7 0 5.791160 -0.090789 -0.064541 18 8 0 6.451213 -1.066560 -0.465283 19 8 0 6.341021 0.926172 0.397884 20 1 0 4.122543 1.829451 0.696748 21 1 0 1.684083 1.785154 0.568311 22 1 0 -0.249495 -1.187806 -0.870850 23 1 0 -0.404985 1.470170 0.664118 24 6 0 -2.983413 1.294884 0.930069 25 6 0 -4.352983 1.137795 1.041618 26 1 0 -4.934596 1.769888 1.701623 27 1 0 -2.491144 2.065855 1.512052 28 1 0 -2.342799 -1.139906 -1.333363 29 1 0 -4.746082 -1.430787 -1.153809 30 1 0 -8.119243 -0.809629 0.025590 31 1 0 -6.979063 -0.770968 -1.341024 32 1 0 -6.736039 -1.930420 -0.003414 33 8 0 -0.811580 2.302425 -1.474357 34 1 0 0.093615 2.181634 -1.789264 35 1 0 -0.098618 -1.324919 1.704160 36 8 0 -0.171778 -1.806685 2.544718 37 1 0 0.616028 -2.363292 2.574150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429413 0.000000 3 C 2.399973 1.363149 0.000000 4 C 2.839134 2.443476 1.397244 0.000000 5 C 4.228502 3.689165 2.411277 1.390391 0.000000 6 C 5.074899 4.181806 2.821233 2.437000 1.398569 7 C 6.520721 5.644108 4.284978 3.796558 2.522001 8 C 7.236541 6.553362 5.202216 4.416220 3.039961 9 C 8.661355 7.951962 6.597332 5.844509 4.468161 10 C 9.515450 8.646349 7.292263 6.747005 5.398581 11 C 10.872278 10.013291 8.660302 8.093012 6.733837 12 C 11.476076 10.747159 9.392894 8.662968 7.286952 13 C 10.817788 10.235654 8.901673 8.016733 6.661505 14 C 9.452065 8.900385 7.574455 6.653847 5.306159 15 H 9.070366 8.671303 7.394676 6.339081 5.063467 16 H 11.479623 10.992991 9.682305 8.714409 7.392071 17 N 12.897556 12.161517 10.807886 10.085859 8.709983 18 O 13.531230 12.892882 11.548938 10.725206 9.359788 19 O 13.562174 12.727790 11.375818 10.768621 9.398526 20 H 11.574203 10.629556 9.291944 8.841697 7.510312 21 H 9.209382 8.223513 6.893795 6.533420 5.255459 22 H 6.860209 6.378118 5.079393 4.062271 2.737251 23 H 7.150430 6.118591 4.802097 4.579252 3.432344 24 C 4.808472 3.619788 2.409708 2.776738 2.394049 25 C 3.658944 2.343296 1.398724 2.413712 2.773584 26 H 3.965350 2.538020 2.144341 3.390401 3.856781 27 H 5.756910 4.475396 3.387539 3.860876 3.379633 28 H 4.858957 4.563342 3.380444 2.126485 1.082790 29 H 2.546284 2.734093 2.162465 1.080761 2.137450 30 H 1.087199 2.017454 3.267748 3.900018 5.283291 31 H 1.092571 2.088844 2.723437 2.825144 4.155967 32 H 1.092634 2.088387 2.722707 2.830017 4.156535 33 O 7.152071 6.286601 5.036588 4.645598 3.581161 34 H 7.963161 7.153926 5.873073 5.350473 4.166434 35 H 7.262351 6.530364 5.316650 4.788299 3.746814 36 O 7.507180 6.789314 5.681816 5.263361 4.397491 37 H 8.325631 7.680003 6.568665 6.044658 5.118339 6 7 8 9 10 6 C 0.000000 7 C 1.464575 0.000000 8 C 2.513526 1.383679 0.000000 9 C 3.847729 2.499478 1.428664 0.000000 10 C 4.481292 3.023214 2.515534 1.422630 0.000000 11 C 5.852175 4.395502 3.766617 2.441483 1.373839 12 C 6.616460 5.199508 4.248868 2.820970 2.404932 13 C 6.237383 4.940854 3.734728 2.446699 2.793389 14 C 4.969303 3.766257 2.462467 1.422240 2.421635 15 H 5.015146 4.045420 2.661764 2.162714 3.405975 16 H 7.107628 5.882420 4.601369 3.427739 3.873676 17 N 8.026389 6.599136 5.672257 4.244376 3.701724 18 O 8.818712 7.437480 6.366620 4.974742 4.706404 19 O 8.572034 7.117933 6.376948 4.966888 4.101144 20 H 6.507350 5.064454 4.649808 3.423115 2.137776 21 H 4.139144 2.741112 2.767036 2.173435 1.081521 22 H 2.747499 2.130591 1.084784 2.134073 3.447329 23 H 2.142297 1.079009 2.122452 2.749195 2.738481 24 C 1.404487 2.474851 3.734694 4.931875 5.286111 25 C 2.434338 3.758304 4.917317 6.201765 6.649126 26 H 3.418145 4.625533 5.852864 7.068082 7.375464 27 H 2.152232 2.668226 4.004479 4.976298 5.035756 28 H 2.156102 2.764849 2.783273 4.141868 5.266563 29 H 3.405060 4.657787 5.066683 6.476138 7.503983 30 H 6.044787 7.504149 8.275401 9.696601 10.508253 31 H 5.128873 6.527486 7.191343 8.616868 9.507575 32 H 5.124776 6.515760 7.066796 8.470993 9.424512 33 O 2.779372 2.219489 2.983105 3.652204 3.761583 34 H 3.426071 2.515147 2.861967 3.183300 3.208409 35 H 3.216555 2.688763 2.323883 2.812903 3.563785 36 O 3.929359 3.579504 3.293930 3.675405 4.315859 37 H 4.719854 4.193286 3.626114 3.696369 4.350524 11 12 13 14 15 11 C 0.000000 12 C 1.403417 0.000000 13 C 2.431706 1.403272 0.000000 14 C 2.783667 2.399096 1.373676 0.000000 15 H 3.867479 3.380103 2.124779 1.083815 0.000000 16 H 3.407460 2.152762 1.080405 2.139523 2.457099 17 N 2.444911 1.423422 2.450165 3.701375 4.572313 18 O 3.570112 2.302553 2.738418 4.110568 4.766059 19 O 2.728182 2.302215 3.573695 4.700767 5.657015 20 H 1.080620 2.150285 3.405846 3.864116 4.947916 21 H 2.116026 3.377615 3.874731 3.411088 4.313643 22 H 4.574539 4.794270 3.983175 2.611298 2.347381 23 H 4.067724 5.101941 5.131683 4.149677 4.654383 24 C 6.635981 7.567663 7.357823 6.162410 6.308085 25 C 8.003495 8.894625 8.601230 7.353069 7.372429 26 H 8.700249 9.674915 9.478571 8.274015 8.355573 27 H 6.321361 7.392957 7.383155 6.310452 6.629159 28 H 6.525685 6.892114 6.108645 4.739855 4.337027 29 H 8.817292 9.263707 8.489257 7.115651 6.651971 30 H 11.869774 12.508872 11.875264 10.513203 10.142581 31 H 10.859643 11.430594 10.739524 9.369568 8.956354 32 H 10.750961 11.251247 10.504753 9.142325 8.677352 33 O 4.956083 5.880784 5.832715 4.852823 5.227213 34 H 4.275443 5.136855 5.136769 4.283655 4.748331 35 H 4.578503 4.978149 4.497952 3.455165 3.552526 36 O 5.196369 5.533856 5.075830 4.166025 4.219115 37 H 5.017858 5.139619 4.619409 3.881248 3.915472 16 17 18 19 20 16 H 0.000000 17 N 2.668410 0.000000 18 O 2.434684 1.244345 0.000000 19 O 3.906582 1.245148 2.174438 0.000000 20 H 4.292374 2.655403 3.893572 2.413893 0.000000 21 H 4.954916 4.559357 5.650320 4.738562 2.442241 22 H 4.659833 6.192179 6.714065 7.036582 5.538584 23 H 6.154175 6.431155 7.397162 6.773140 4.541878 24 C 8.282963 8.938818 9.825253 9.346884 7.129853 25 C 9.480502 10.277968 11.129267 10.715452 8.510691 26 H 10.389460 11.028295 11.932207 11.382053 9.112907 27 H 8.372108 8.702489 9.679238 8.974821 6.667943 28 H 6.737523 8.298906 8.837058 9.092559 7.398586 29 H 9.089377 10.677807 11.224356 11.440580 9.628407 30 H 12.545967 13.929255 14.580986 14.568831 12.540993 31 H 11.379630 12.851873 13.462044 13.539894 11.582761 32 H 11.099603 12.661701 13.223585 13.391440 11.512413 33 O 6.779459 7.163186 8.069477 7.520576 5.411374 34 H 6.069624 6.371859 7.261043 6.737202 4.747267 35 H 5.238832 6.272229 6.904602 6.945698 5.364991 36 O 5.730278 6.731207 7.312448 7.382002 5.922640 37 H 5.154619 6.237704 6.705897 6.952141 5.779220 21 22 23 24 25 21 H 0.000000 22 H 3.827322 0.000000 23 H 2.114853 3.073294 0.000000 24 C 4.707096 4.108694 2.598027 0.000000 25 C 6.090095 5.089653 3.979907 1.383055 0.000000 26 H 6.715024 6.108661 4.656567 2.151287 1.083246 27 H 4.289751 4.614057 2.329355 1.084172 2.132849 28 H 5.328050 2.144327 3.815435 3.385515 3.856073 29 H 7.392902 4.512029 5.528610 3.857309 3.401770 30 H 10.155424 7.929663 8.069384 5.623505 4.359987 31 H 9.231978 6.758839 7.229231 5.038931 4.026991 32 H 9.221216 6.586287 7.217468 5.035492 4.023058 33 O 3.266251 3.586345 2.330460 3.393120 4.497558 34 H 2.871401 3.509178 2.602665 4.201095 5.373614 35 H 3.760417 2.583068 2.998012 3.972988 4.960196 36 O 4.500190 3.472053 3.785343 4.486883 5.330267 37 H 4.730089 3.741513 4.402967 5.388991 6.268758 26 27 28 29 30 26 H 0.000000 27 H 2.468600 0.000000 28 H 4.939175 4.288974 0.000000 29 H 4.293407 4.941464 2.427472 0.000000 30 H 4.427750 6.492570 5.943327 3.626986 0.000000 31 H 4.460213 6.027356 4.650926 2.335940 1.780208 32 H 4.454731 6.023785 4.657707 2.352226 1.780524 33 O 5.231607 3.434464 3.770166 5.433225 8.083110 34 H 6.135041 4.194410 4.144465 6.072566 8.927059 35 H 5.741474 4.154328 3.781154 5.456933 8.210575 36 O 6.015573 4.630597 4.494156 5.894460 8.396566 37 H 6.975235 5.513612 5.051731 6.596928 9.231141 31 32 33 34 35 31 H 0.000000 32 H 1.786782 0.000000 33 O 6.892124 7.428315 0.000000 34 H 7.677340 8.169604 0.965989 0.000000 35 H 7.544570 6.880247 4.875338 4.953472 0.000000 36 O 7.906380 7.042572 5.783347 5.895805 0.971590 37 H 8.691921 7.802826 6.340141 6.322076 1.531606 36 37 36 O 0.000000 37 H 0.965047 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.993134 -0.902567 -0.673730 2 8 0 -6.303167 -0.071678 0.262641 3 6 0 -4.951087 0.056040 0.145410 4 6 0 -4.178982 -0.565302 -0.839515 5 6 0 -2.802685 -0.369285 -0.863412 6 6 0 -2.157094 0.440957 0.076118 7 6 0 -0.708246 0.653727 0.099533 8 6 0 0.207621 -0.213388 -0.469559 9 6 0 1.626687 -0.129521 -0.327084 10 6 0 2.288956 0.881784 0.422940 11 6 0 3.657686 0.914367 0.536732 12 6 0 4.437817 -0.062168 -0.101512 13 6 0 3.821776 -1.070811 -0.858021 14 6 0 2.452472 -1.096217 -0.964538 15 1 0 1.981987 -1.876950 -1.550844 16 1 0 4.430098 -1.815966 -1.349918 17 7 0 5.855753 -0.021250 0.016433 18 8 0 6.537588 -0.889936 -0.557050 19 8 0 6.381443 0.885034 0.689257 20 1 0 4.145037 1.690813 1.108886 21 1 0 1.710987 1.653781 0.912490 22 1 0 -0.149793 -0.980538 -1.148155 23 1 0 -0.375447 1.309002 0.889545 24 6 0 -2.956826 1.062494 1.049105 25 6 0 -4.326440 0.874944 1.091794 26 1 0 -4.931368 1.355109 1.851349 27 1 0 -2.488261 1.703177 1.787618 28 1 0 -2.232288 -0.856662 -1.644145 29 1 0 -4.635076 -1.197390 -1.588172 30 1 0 -8.042436 -0.856005 -0.393023 31 1 0 -6.871558 -0.531401 -1.694105 32 1 0 -6.644410 -1.936317 -0.613733 33 8 0 -0.743311 2.554858 -1.045284 34 1 0 0.170426 2.507864 -1.355142 35 1 0 -0.056732 -1.636477 1.348508 36 8 0 -0.143013 -2.279473 2.071764 37 1 0 0.651104 -2.824063 2.007617 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8987304 0.0963734 0.0938590 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.0129507623 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.48D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000525 0.000141 0.000179 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= 26892108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 842. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2662 740. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 842. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2324 1879. Error on total polarization charges = 0.02505 SCF Done: E(RB3LYP) = -1012.42262121 A.U. after 14 cycles NFock= 14 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 0.000353249 0.000309276 0.000163108 2 8 0.000317832 -0.000162343 -0.000242313 3 6 -0.000593026 -0.000109407 0.000066794 4 6 0.000028603 -0.000027488 -0.000020990 5 6 -0.000350232 -0.000119635 -0.000030268 6 6 -0.000049025 -0.000177677 -0.000107581 7 6 0.000760654 -0.000843352 -0.000517716 8 6 -0.000527711 0.001061558 0.000519574 9 6 -0.000474107 -0.000051428 -0.000098242 10 6 0.000054346 0.000018748 0.000017216 11 6 -0.000323238 0.000042780 0.000011645 12 6 0.000265244 0.000328441 0.000285339 13 6 0.000214878 0.000066344 0.000047156 14 6 0.000153273 -0.000079900 -0.000046023 15 1 0.000013249 -0.000009761 -0.000006956 16 1 0.000080308 -0.000068428 -0.000021331 17 7 0.000476141 0.000539821 -0.000245937 18 8 -0.000391228 -0.001156930 -0.000340617 19 8 -0.000336760 0.000285117 0.000304250 20 1 -0.000089184 -0.000045959 -0.000008606 21 1 -0.000087476 0.000035658 0.000045958 22 1 0.000017283 -0.000011200 0.000047210 23 1 0.000363485 0.000133157 0.000125754 24 6 0.000124000 0.000026177 0.000025014 25 6 -0.000044480 -0.000010846 -0.000037515 26 1 0.000008976 0.000006201 -0.000004612 27 1 0.000001182 0.000017602 0.000008729 28 1 0.000058839 0.000025167 0.000011675 29 1 -0.000024386 0.000002099 0.000001278 30 1 0.000021343 -0.000001173 0.000017276 31 1 -0.000019339 0.000016240 0.000011612 32 1 0.000011068 -0.000000709 -0.000022077 33 8 0.000544373 -0.000117302 -0.000163606 34 1 -0.000503408 0.000084615 0.000226935 35 1 -0.000081869 0.000443256 -0.000628672 36 8 0.000432298 -0.000773176 0.000501217 37 1 -0.000405155 0.000324456 0.000105322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156930 RMS 0.000302806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001493174 RMS 0.000244922 Search for a saddle point. Step number 96 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 61 93 95 96 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 0 0 0 0 0 Eigenvalues --- -0.05953 0.00012 0.00050 0.00188 0.00268 Eigenvalues --- 0.00402 0.00530 0.00575 0.00817 0.01050 Eigenvalues --- 0.01164 0.01305 0.01439 0.01526 0.01614 Eigenvalues --- 0.01708 0.01721 0.01739 0.01841 0.01978 Eigenvalues --- 0.02052 0.02112 0.02211 0.02280 0.02353 Eigenvalues --- 0.02464 0.02574 0.02673 0.02700 0.02711 Eigenvalues --- 0.02740 0.02895 0.03747 0.04587 0.06196 Eigenvalues --- 0.07073 0.07699 0.08412 0.08495 0.10124 Eigenvalues --- 0.10341 0.10444 0.10755 0.11112 0.11159 Eigenvalues --- 0.11284 0.11582 0.11782 0.11963 0.12601 Eigenvalues --- 0.13054 0.14062 0.14837 0.15456 0.15643 Eigenvalues --- 0.16298 0.16760 0.17097 0.17269 0.18023 Eigenvalues --- 0.18845 0.19227 0.19347 0.19845 0.21616 Eigenvalues --- 0.23067 0.23900 0.26690 0.27652 0.27884 Eigenvalues --- 0.29030 0.29779 0.30049 0.32164 0.33042 Eigenvalues --- 0.33195 0.33483 0.33746 0.33868 0.33959 Eigenvalues --- 0.34663 0.34744 0.34850 0.35127 0.35212 Eigenvalues --- 0.35768 0.35999 0.36081 0.36705 0.38054 Eigenvalues --- 0.39063 0.39710 0.41096 0.41540 0.42573 Eigenvalues --- 0.42974 0.43195 0.43511 0.43749 0.45040 Eigenvalues --- 0.45911 0.47416 0.48163 0.48764 0.54384 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84402 0.19394 0.18191 -0.15203 -0.12217 R14 D36 D23 D38 D24 1 0.11731 -0.11430 0.11343 0.11195 -0.10139 RFO step: Lambda0=3.115847025D-10 Lambda=-7.58525659D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02209320 RMS(Int)= 0.00479754 Iteration 2 RMS(Cart)= 0.00477522 RMS(Int)= 0.00010407 Iteration 3 RMS(Cart)= 0.00010233 RMS(Int)= 0.00000317 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70120 -0.00049 0.00000 -0.00193 -0.00193 2.69926 R2 2.05451 -0.00002 0.00000 0.00000 0.00000 2.05451 R3 2.06466 -0.00002 0.00000 0.00006 0.00006 2.06472 R4 2.06478 0.00001 0.00000 0.00005 0.00005 2.06482 R5 2.57598 -0.00069 0.00000 -0.00174 -0.00174 2.57424 R6 2.64041 -0.00003 0.00000 0.00010 0.00010 2.64051 R7 2.64321 -0.00002 0.00000 0.00010 0.00010 2.64331 R8 2.62746 -0.00008 0.00000 -0.00017 -0.00017 2.62729 R9 2.04234 0.00001 0.00000 -0.00003 -0.00003 2.04232 R10 2.64291 0.00020 0.00000 0.00031 0.00031 2.64322 R11 2.04618 0.00001 0.00000 0.00003 0.00003 2.04620 R12 2.76765 0.00018 0.00000 0.00066 0.00066 2.76831 R13 2.65409 -0.00003 0.00000 -0.00002 -0.00002 2.65407 R14 2.61477 -0.00149 0.00000 -0.00337 -0.00337 2.61140 R15 2.03903 0.00029 0.00000 0.00086 0.00086 2.03989 R16 4.19423 -0.00007 0.00000 -0.00209 -0.00209 4.19214 R17 2.69978 -0.00045 0.00000 -0.00111 -0.00111 2.69868 R18 2.04994 -0.00002 0.00000 0.00008 0.00008 2.05002 R19 4.39150 -0.00001 0.00000 0.00187 0.00187 4.39337 R20 2.68838 0.00004 0.00000 0.00031 0.00031 2.68869 R21 2.68764 0.00008 0.00000 0.00024 0.00024 2.68788 R22 2.59618 0.00000 0.00000 -0.00002 -0.00002 2.59616 R23 2.04378 0.00009 0.00000 0.00023 0.00023 2.04401 R24 2.65207 0.00024 0.00000 0.00033 0.00033 2.65240 R25 2.04208 -0.00008 0.00000 -0.00011 -0.00011 2.04197 R26 2.65180 -0.00016 0.00000 0.00005 0.00005 2.65185 R27 2.68988 -0.00028 0.00000 -0.00051 -0.00051 2.68937 R28 2.59587 -0.00011 0.00000 -0.00030 -0.00030 2.59557 R29 2.04167 0.00010 0.00000 0.00013 0.00013 2.04180 R30 2.04811 0.00000 0.00000 0.00001 0.00001 2.04812 R31 2.35147 0.00081 0.00000 0.00159 0.00159 2.35306 R32 2.35299 0.00020 0.00000 -0.00017 -0.00017 2.35282 R33 2.61360 0.00002 0.00000 -0.00001 -0.00001 2.61359 R34 2.04879 0.00002 0.00000 0.00000 0.00000 2.04879 R35 2.04704 -0.00000 0.00000 0.00001 0.00001 2.04704 R36 1.82545 -0.00056 0.00000 -0.00111 -0.00111 1.82434 R37 1.83604 0.00074 0.00000 0.00161 0.00161 1.83765 R38 1.82367 -0.00051 0.00000 -0.00112 -0.00112 1.82256 A1 1.84610 -0.00002 0.00000 0.00030 0.00030 1.84640 A2 1.93971 0.00001 0.00000 0.00013 0.00013 1.93985 A3 1.93899 0.00001 0.00000 0.00045 0.00045 1.93944 A4 1.91132 0.00001 0.00000 -0.00017 -0.00017 1.91115 A5 1.91174 0.00000 0.00000 -0.00044 -0.00044 1.91130 A6 1.91471 -0.00000 0.00000 -0.00027 -0.00027 1.91444 A7 2.06792 -0.00035 0.00000 -0.00062 -0.00062 2.06730 A8 2.17373 -0.00009 0.00000 -0.00011 -0.00011 2.17362 A9 2.02597 0.00003 0.00000 0.00019 0.00019 2.02616 A10 2.08348 0.00006 0.00000 -0.00008 -0.00008 2.08340 A11 2.09026 -0.00005 0.00000 -0.00006 -0.00006 2.09020 A12 2.11201 -0.00000 0.00000 -0.00004 -0.00004 2.11197 A13 2.08092 0.00005 0.00000 0.00010 0.00010 2.08101 A14 2.12593 0.00002 0.00000 0.00014 0.00014 2.12607 A15 2.06052 0.00006 0.00000 0.00045 0.00045 2.06097 A16 2.09668 -0.00007 0.00000 -0.00059 -0.00059 2.09609 A17 2.15502 0.00026 0.00000 0.00120 0.00120 2.15623 A18 2.04758 -0.00002 0.00000 -0.00008 -0.00008 2.04750 A19 2.08051 -0.00024 0.00000 -0.00113 -0.00113 2.07939 A20 2.16178 -0.00003 0.00000 0.00041 0.00041 2.16219 A21 1.98783 0.00020 0.00000 0.00133 0.00133 1.98916 A22 1.67153 0.00008 0.00000 -0.00092 -0.00092 1.67061 A23 2.06866 -0.00018 0.00000 -0.00181 -0.00181 2.06685 A24 1.91251 -0.00003 0.00000 -0.00011 -0.00011 1.91240 A25 1.43270 0.00001 0.00000 0.00149 0.00149 1.43419 A26 2.18910 -0.00014 0.00000 -0.00010 -0.00011 2.18899 A27 2.07416 0.00010 0.00000 0.00063 0.00064 2.07480 A28 1.55749 -0.00002 0.00000 0.00418 0.00418 1.56167 A29 2.01658 0.00004 0.00000 -0.00056 -0.00056 2.01602 A30 1.64178 0.00006 0.00000 0.00448 0.00448 1.64626 A31 1.58965 -0.00003 0.00000 -0.00903 -0.00903 1.58062 A32 2.16121 -0.00016 0.00000 -0.00032 -0.00032 2.16089 A33 2.08532 0.00014 0.00000 0.00058 0.00058 2.08591 A34 2.03664 0.00003 0.00000 -0.00027 -0.00027 2.03638 A35 2.12271 -0.00001 0.00000 0.00036 0.00036 2.12307 A36 2.09127 -0.00004 0.00000 -0.00005 -0.00005 2.09121 A37 2.06917 0.00006 0.00000 -0.00030 -0.00030 2.06887 A38 2.09398 -0.00007 0.00000 -0.00013 -0.00013 2.09385 A39 2.10623 -0.00003 0.00000 -0.00062 -0.00062 2.10560 A40 2.08295 0.00010 0.00000 0.00076 0.00076 2.08371 A41 2.09588 0.00002 0.00000 -0.00038 -0.00038 2.09550 A42 2.08984 0.00110 0.00000 0.00441 0.00441 2.09425 A43 2.09745 -0.00111 0.00000 -0.00402 -0.00402 2.09343 A44 2.08599 0.00007 0.00000 0.00062 0.00062 2.08661 A45 2.08749 -0.00007 0.00000 -0.00061 -0.00061 2.08688 A46 2.10970 -0.00001 0.00000 -0.00001 -0.00001 2.10969 A47 2.13111 -0.00003 0.00000 -0.00019 -0.00019 2.13091 A48 2.07150 0.00004 0.00000 0.00006 0.00006 2.07156 A49 2.08058 -0.00000 0.00000 0.00013 0.00013 2.08071 A50 2.08011 -0.00114 0.00000 -0.00318 -0.00318 2.07693 A51 2.07860 0.00002 0.00000 -0.00034 -0.00034 2.07826 A52 2.12447 0.00112 0.00000 0.00353 0.00353 2.12800 A53 2.12381 -0.00003 0.00000 -0.00008 -0.00008 2.12372 A54 2.07982 0.00002 0.00000 0.00007 0.00007 2.07989 A55 2.07956 0.00001 0.00000 0.00001 0.00001 2.07957 A56 2.09526 0.00001 0.00000 0.00016 0.00016 2.09543 A57 2.07665 0.00000 0.00000 -0.00008 -0.00008 2.07656 A58 2.11127 -0.00001 0.00000 -0.00008 -0.00008 2.11119 A59 1.67985 -0.00003 0.00000 0.00251 0.00251 1.68236 A60 1.82441 0.00017 0.00000 0.00109 0.00109 1.82550 A61 3.16016 0.00002 0.00000 0.00321 0.00321 3.16337 A62 3.07601 -0.00005 0.00000 -0.01456 -0.01456 3.06145 D1 3.14148 -0.00004 0.00000 -0.00739 -0.00739 3.13409 D2 -1.06878 -0.00005 0.00000 -0.00734 -0.00734 -1.07613 D3 1.06844 -0.00004 0.00000 -0.00728 -0.00728 1.06116 D4 0.00774 -0.00004 0.00000 0.00142 0.00142 0.00916 D5 -3.13586 -0.00003 0.00000 0.00121 0.00121 -3.13465 D6 -3.13755 0.00001 0.00000 0.00016 0.00016 -3.13739 D7 0.00608 0.00000 0.00000 0.00021 0.00021 0.00629 D8 0.00611 0.00000 0.00000 0.00037 0.00037 0.00648 D9 -3.13345 -0.00000 0.00000 0.00042 0.00042 -3.13303 D10 -3.14132 -0.00001 0.00000 -0.00031 -0.00031 3.14155 D11 -0.00022 -0.00001 0.00000 -0.00014 -0.00014 -0.00037 D12 -0.00162 -0.00001 0.00000 -0.00051 -0.00051 -0.00213 D13 3.13947 -0.00000 0.00000 -0.00034 -0.00034 3.13914 D14 -0.00175 0.00000 0.00000 -0.00007 -0.00007 -0.00182 D15 -3.13195 -0.00001 0.00000 -0.00023 -0.00023 -3.13217 D16 3.13784 0.00001 0.00000 -0.00012 -0.00012 3.13772 D17 0.00764 -0.00000 0.00000 -0.00027 -0.00027 0.00737 D18 3.12197 -0.00002 0.00000 -0.00061 -0.00061 3.12136 D19 -0.00687 -0.00000 0.00000 -0.00011 -0.00011 -0.00698 D20 -0.03126 -0.00001 0.00000 -0.00044 -0.00044 -0.03169 D21 3.12309 0.00001 0.00000 0.00006 0.00006 3.12315 D22 -0.38818 -0.00001 0.00000 0.00418 0.00418 -0.38400 D23 3.13983 0.00006 0.00000 0.00478 0.00478 -3.13858 D24 1.67579 0.00001 0.00000 0.00348 0.00348 1.67926 D25 2.74043 -0.00002 0.00000 0.00368 0.00368 2.74411 D26 -0.01475 0.00005 0.00000 0.00428 0.00428 -0.01047 D27 -1.47879 -0.00001 0.00000 0.00298 0.00298 -1.47581 D28 0.01147 -0.00000 0.00000 -0.00003 -0.00003 0.01145 D29 -3.13361 0.00000 0.00000 0.00018 0.00018 -3.13343 D30 -3.11793 0.00001 0.00000 0.00043 0.00043 -3.11750 D31 0.02017 0.00001 0.00000 0.00064 0.00064 0.02081 D32 -2.99878 0.00000 0.00000 0.00137 0.00137 -2.99741 D33 0.23467 0.00002 0.00000 0.00184 0.00184 0.23651 D34 -1.35033 0.00006 0.00000 0.00985 0.00985 -1.34048 D35 -0.26019 0.00001 0.00000 0.00141 0.00141 -0.25878 D36 2.97326 0.00002 0.00000 0.00188 0.00188 2.97514 D37 1.38826 0.00007 0.00000 0.00989 0.00989 1.39815 D38 1.33763 -0.00006 0.00000 0.00246 0.00246 1.34009 D39 -1.71211 -0.00005 0.00000 0.00293 0.00293 -1.70917 D40 2.98608 -0.00001 0.00000 0.01094 0.01094 2.99702 D41 -2.74593 0.00004 0.00000 -0.04098 -0.04098 -2.78691 D42 -0.49315 0.00004 0.00000 -0.04106 -0.04106 -0.53420 D43 1.55824 -0.00015 0.00000 -0.04250 -0.04250 1.51574 D44 -0.00965 0.00003 0.00000 0.00353 0.00353 -0.00613 D45 3.13614 0.00003 0.00000 0.00338 0.00338 3.13952 D46 3.04278 0.00003 0.00000 0.00312 0.00312 3.04589 D47 -0.09462 0.00002 0.00000 0.00297 0.00297 -0.09164 D48 -1.61466 0.00003 0.00000 -0.00482 -0.00482 -1.61948 D49 1.53113 0.00003 0.00000 -0.00496 -0.00496 1.52617 D50 -2.81356 0.00013 0.00000 0.22916 0.22913 -2.58443 D51 -0.62248 -0.00000 0.00000 0.22995 0.22997 -0.39251 D52 1.39542 0.00003 0.00000 0.22858 0.22859 1.62401 D53 3.13437 0.00000 0.00000 0.00030 0.00030 3.13467 D54 -0.01675 0.00001 0.00000 0.00131 0.00131 -0.01544 D55 -0.01131 0.00000 0.00000 0.00044 0.00044 -0.01087 D56 3.12075 0.00002 0.00000 0.00145 0.00145 3.12221 D57 -3.13570 -0.00000 0.00000 -0.00044 -0.00044 -3.13614 D58 0.00426 -0.00000 0.00000 -0.00030 -0.00030 0.00395 D59 0.00980 -0.00001 0.00000 -0.00058 -0.00058 0.00922 D60 -3.13343 -0.00000 0.00000 -0.00044 -0.00044 -3.13387 D61 0.00568 0.00000 0.00000 -0.00012 -0.00012 0.00556 D62 3.13958 0.00000 0.00000 0.00037 0.00037 3.13995 D63 -3.12650 -0.00001 0.00000 -0.00112 -0.00112 -3.12762 D64 0.00740 -0.00001 0.00000 -0.00063 -0.00063 0.00677 D65 0.00201 -0.00001 0.00000 -0.00009 -0.00009 0.00191 D66 3.13829 -0.00000 0.00000 0.00014 0.00014 3.13844 D67 -3.13199 -0.00001 0.00000 -0.00057 -0.00057 -3.13256 D68 0.00429 -0.00000 0.00000 -0.00033 -0.00033 0.00396 D69 -0.00352 0.00000 0.00000 -0.00004 -0.00004 -0.00356 D70 3.13659 0.00001 0.00000 0.00021 0.00021 3.13680 D71 -3.13978 -0.00001 0.00000 -0.00030 -0.00030 -3.14008 D72 0.00032 -0.00000 0.00000 -0.00005 -0.00005 0.00027 D73 -3.13786 -0.00017 0.00000 -0.00066 -0.00066 -3.13852 D74 0.00145 0.00017 0.00000 0.00270 0.00270 0.00415 D75 -0.00158 -0.00016 0.00000 -0.00041 -0.00041 -0.00199 D76 3.13773 0.00018 0.00000 0.00295 0.00295 3.14068 D77 -0.00264 0.00000 0.00000 0.00039 0.00039 -0.00225 D78 3.14061 -0.00000 0.00000 0.00024 0.00024 3.14085 D79 3.14046 -0.00000 0.00000 0.00014 0.00014 3.14060 D80 0.00052 -0.00000 0.00000 -0.00001 -0.00001 0.00051 D81 -0.00740 0.00001 0.00000 0.00033 0.00033 -0.00707 D82 3.13470 0.00000 0.00000 0.00016 0.00016 3.13486 D83 3.13769 0.00000 0.00000 0.00013 0.00013 3.13781 D84 -0.00340 -0.00000 0.00000 -0.00004 -0.00004 -0.00345 Item Value Threshold Converged? Maximum Force 0.001493 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.226765 0.001800 NO RMS Displacement 0.025048 0.001200 NO Predicted change in Energy=-4.414623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.077798 -0.926015 -0.262302 2 8 0 -6.358170 0.069907 0.466101 3 6 0 -5.009427 0.152241 0.293521 4 6 0 -4.268580 -0.668063 -0.561280 5 6 0 -2.891772 -0.500263 -0.657098 6 6 0 -2.214765 0.475957 0.081220 7 6 0 -0.763662 0.669566 0.028127 8 6 0 0.129343 -0.304750 -0.375465 9 6 0 1.551524 -0.213166 -0.283699 10 6 0 2.240032 0.917257 0.238258 11 6 0 3.611307 0.954616 0.313189 12 6 0 4.368157 -0.137997 -0.137857 13 6 0 3.725587 -1.267570 -0.667401 14 6 0 2.354121 -1.296646 -0.736507 15 1 0 1.863553 -2.171518 -1.147126 16 1 0 4.316187 -2.102331 -1.016388 17 7 0 5.788837 -0.098253 -0.064022 18 8 0 6.442143 -1.076445 -0.472458 19 8 0 6.342143 0.912387 0.407821 20 1 0 4.117683 1.822250 0.711194 21 1 0 1.680217 1.777249 0.580274 22 1 0 -0.250441 -1.187143 -0.879441 23 1 0 -0.403860 1.465130 0.662840 24 6 0 -2.983531 1.294500 0.924746 25 6 0 -4.353204 1.138801 1.036926 26 1 0 -4.934041 1.772696 1.695891 27 1 0 -2.490450 2.066180 1.505100 28 1 0 -2.345606 -1.144757 -1.334442 29 1 0 -4.749515 -1.433354 -1.153772 30 1 0 -8.118273 -0.814119 0.032477 31 1 0 -6.985183 -0.770179 -1.339763 32 1 0 -6.731374 -1.929691 -0.004375 33 8 0 -0.813121 2.300729 -1.474569 34 1 0 0.103196 2.208055 -1.764000 35 1 0 -0.112387 -1.350491 1.686821 36 8 0 -0.186292 -1.854395 2.515232 37 1 0 0.687150 -2.243293 2.641847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428389 0.000000 3 C 2.397860 1.362230 0.000000 4 C 2.836835 2.442642 1.397296 0.000000 5 C 4.226102 3.688168 2.411203 1.390301 0.000000 6 C 5.072733 4.181006 2.821347 2.437158 1.398733 7 C 6.519090 5.643574 4.285391 3.797512 2.523268 8 C 7.234753 6.552589 5.202243 4.416814 3.040506 9 C 8.658741 7.950194 6.596421 5.844449 4.468191 10 C 9.511580 8.642858 7.289922 6.746446 5.398744 11 C 10.868529 10.009824 8.658016 8.092614 6.734105 12 C 11.473724 10.745328 9.391986 8.663341 7.287483 13 C 10.816371 10.235030 8.901669 8.017317 6.661705 14 C 9.451101 8.900435 7.575095 6.654771 5.306592 15 H 9.070940 8.673132 7.396836 6.340871 5.064222 16 H 11.479340 10.993556 9.683286 8.715645 7.392589 17 N 12.894758 12.159732 10.807085 10.085811 8.710127 18 O 13.522411 12.885769 11.542740 10.718874 9.353505 19 O 13.561843 12.728359 11.377567 10.771463 9.401852 20 H 11.568900 10.624231 9.288031 8.840263 7.509910 21 H 9.204368 8.218498 6.890153 6.532295 5.255590 22 H 6.860164 6.379264 5.081116 4.064002 2.738224 23 H 7.149469 6.118755 4.803262 4.580944 3.434343 24 C 4.806536 3.619140 2.409866 2.776918 2.394122 25 C 3.657167 2.342704 1.398778 2.413748 2.773451 26 H 3.963995 2.537719 2.144341 3.390422 3.856651 27 H 5.755058 4.474805 3.387673 3.861056 3.379761 28 H 4.857053 4.562678 3.380592 2.126698 1.082804 29 H 2.544211 2.733414 2.162481 1.080747 2.137417 30 H 1.087201 2.016803 3.266025 3.897951 5.281130 31 H 1.092604 2.088070 2.724351 2.827790 4.158714 32 H 1.092658 2.087827 2.718140 2.822624 4.148718 33 O 7.150360 6.284134 5.034990 4.646291 3.582542 34 H 7.977729 7.162002 5.882063 5.369452 4.186890 35 H 7.245426 6.520544 5.308530 4.774265 3.733875 36 O 7.487953 6.781885 5.676726 5.247607 4.383717 37 H 8.394267 7.727956 6.610916 6.107425 5.170095 6 7 8 9 10 6 C 0.000000 7 C 1.464925 0.000000 8 C 2.512550 1.381896 0.000000 9 C 3.846165 2.497306 1.428078 0.000000 10 C 4.479356 3.021206 2.514949 1.422793 0.000000 11 C 5.850303 4.393503 3.766208 2.441864 1.373829 12 C 6.615119 5.197622 4.248742 2.821408 2.404982 13 C 6.236033 4.938584 3.734331 2.446538 2.792949 14 C 4.968452 3.764468 2.462488 1.422366 2.421683 15 H 5.015041 4.044161 2.662287 2.162871 3.406106 16 H 7.106732 5.880415 4.601276 3.427702 3.873302 17 N 8.025488 6.597975 5.671817 4.244559 3.703599 18 O 8.812410 7.431203 6.360533 4.969813 4.705072 19 O 8.574253 7.120084 6.379173 4.969417 4.105617 20 H 6.504558 5.061896 4.648851 3.423143 2.137347 21 H 4.136823 2.739411 2.766472 2.173653 1.081645 22 H 2.747242 2.129423 1.084825 2.133218 3.446768 23 H 2.143858 1.079464 2.120108 2.745203 2.733240 24 C 1.404475 2.474325 3.733380 4.929515 5.281968 25 C 2.434267 3.758014 4.916494 6.199812 6.645127 26 H 3.418063 4.624975 5.851850 7.065760 7.370467 27 H 2.152266 2.667167 4.002643 4.973205 5.030147 28 H 2.155905 2.766027 2.783994 4.142408 5.268146 29 H 3.405235 4.658989 5.067816 6.476802 7.504458 30 H 6.043019 7.502776 8.273393 9.693610 10.504023 31 H 5.131173 6.530797 7.194649 8.619797 9.510110 32 H 5.118029 6.509284 7.060282 8.463503 9.415419 33 O 2.777567 2.218385 2.980737 3.650943 3.764242 34 H 3.431900 2.515970 2.871045 3.186103 3.200197 35 H 3.214632 2.693707 2.324872 2.818697 3.574198 36 O 3.933149 3.590185 3.295019 3.680712 4.330555 37 H 4.729931 4.173864 3.629500 3.664338 4.263538 11 12 13 14 15 11 C 0.000000 12 C 1.403590 0.000000 13 C 2.431610 1.403300 0.000000 14 C 2.783982 2.399415 1.373514 0.000000 15 H 3.867800 3.380366 2.124718 1.083820 0.000000 16 H 3.407279 2.152470 1.080474 2.139431 2.457090 17 N 2.447949 1.423152 2.447114 3.699413 4.569398 18 O 3.571566 2.300883 2.730240 4.102455 4.755823 19 O 2.732801 2.301672 3.571370 4.700387 5.655626 20 H 1.080562 2.150858 3.406061 3.864389 4.948196 21 H 2.115933 3.377707 3.874424 3.411289 4.313965 22 H 4.574123 4.793965 3.982491 2.610778 2.347258 23 H 4.062567 5.097379 5.127331 4.146328 4.652134 24 C 6.631848 7.564951 7.356045 6.161519 6.308737 25 C 7.999447 8.892270 8.600129 7.352868 7.374033 26 H 8.695061 9.671828 9.477211 8.273736 8.357443 27 H 6.315669 7.389059 7.380567 6.308983 6.629460 28 H 6.527394 6.893475 6.108962 4.740045 4.336629 29 H 8.818034 9.265094 8.490665 7.117193 6.654141 30 H 11.865508 12.505882 11.873183 10.511670 10.142527 31 H 10.862448 11.434271 10.743373 9.373563 8.961082 32 H 10.742026 11.244002 10.498859 9.136902 8.673934 33 O 4.958192 5.880461 5.829593 4.849460 5.222337 34 H 4.265286 5.132074 5.138503 4.290143 4.760257 35 H 4.589802 4.987471 4.503253 3.458190 3.551011 36 O 5.211650 5.543276 5.077038 4.163963 4.208954 37 H 4.919346 5.070389 4.597310 3.884355 3.968047 16 17 18 19 20 16 H 0.000000 17 N 2.663087 0.000000 18 O 2.422394 1.245187 0.000000 19 O 3.901461 1.245061 2.177234 0.000000 20 H 4.292584 2.661211 3.899562 2.422418 0.000000 21 H 4.954676 4.562169 5.650466 4.744606 2.441395 22 H 4.659443 6.190595 6.705861 7.037559 5.537786 23 H 6.150238 6.428218 7.390282 6.773412 4.535882 24 C 8.282049 8.937105 9.819210 9.347803 7.123999 25 C 9.480473 10.276350 11.123178 10.716225 8.504654 26 H 10.389369 11.026234 11.926311 11.382072 9.105262 27 H 8.370465 8.700201 9.673575 8.974963 6.660121 28 H 6.737773 8.299295 8.830188 9.096390 7.400126 29 H 9.091388 10.678338 11.218056 11.444035 9.628305 30 H 12.544935 13.925857 14.571531 14.567956 12.535140 31 H 11.384206 12.855138 13.458793 13.546317 11.584505 32 H 11.095160 12.653593 13.209417 13.385222 11.501789 33 O 6.775446 7.164538 8.065258 7.527861 5.414733 34 H 6.073519 6.366749 7.255224 6.732015 4.731970 35 H 5.242601 6.281560 6.906479 6.958263 5.376953 36 O 5.727663 6.740826 7.312158 7.397075 5.941083 37 H 5.154848 6.160368 6.646832 6.850411 5.659030 21 22 23 24 25 21 H 0.000000 22 H 3.826987 0.000000 23 H 2.108936 3.071925 0.000000 24 C 4.701303 4.108944 2.598540 0.000000 25 C 6.084268 5.090692 3.980421 1.383051 0.000000 26 H 6.707684 6.109753 4.656644 2.151238 1.083249 27 H 4.281734 4.613869 2.329060 1.084172 2.132855 28 H 5.330245 2.144421 3.817201 3.385387 3.855965 29 H 7.392992 4.514149 5.530462 3.857476 3.401794 30 H 10.150156 7.929283 8.068737 5.622099 4.358734 31 H 9.233910 6.763321 7.233315 5.040250 4.027427 32 H 9.210759 6.581763 7.211617 5.030408 4.019408 33 O 3.273094 3.582742 2.331145 3.388198 4.493314 34 H 2.858008 3.526311 2.588164 4.194260 5.371032 35 H 3.771025 2.575159 3.010185 3.977461 4.960188 36 O 4.518490 3.460223 3.807615 4.502192 5.339266 37 H 4.626124 3.793943 4.342715 5.379435 6.278495 26 27 28 29 30 26 H 0.000000 27 H 2.468535 0.000000 28 H 4.939072 4.288833 0.000000 29 H 4.293412 4.941630 2.427901 0.000000 30 H 4.426951 6.491312 5.941504 3.624800 0.000000 31 H 4.459663 6.028333 4.654676 2.339360 1.780132 32 H 4.452974 6.019214 4.649748 2.344191 1.780266 33 O 5.226147 3.427371 3.773529 5.435208 8.083237 34 H 6.126511 4.175421 4.174026 6.097625 8.941667 35 H 5.744799 4.166755 3.762662 5.438638 8.192604 36 O 6.030607 4.658371 4.470594 5.870423 8.376310 37 H 6.972861 5.473655 5.120085 6.679824 9.294452 31 32 33 34 35 31 H 0.000000 32 H 1.786659 0.000000 33 O 6.895143 7.421836 0.000000 34 H 7.700323 8.180988 0.965399 0.000000 35 H 7.532085 6.856137 4.880248 4.961641 0.000000 36 O 7.890592 7.013715 5.794521 5.907548 0.972443 37 H 8.768580 7.882598 6.312197 6.290229 1.532459 36 37 36 O 0.000000 37 H 0.964455 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990813 -0.905452 -0.665345 2 8 0 -6.301676 -0.069175 0.265261 3 6 0 -4.950582 0.057846 0.146595 4 6 0 -4.179261 -0.568279 -0.835987 5 6 0 -2.803033 -0.372639 -0.861678 6 6 0 -2.156460 0.441977 0.073629 7 6 0 -0.707293 0.655005 0.096814 8 6 0 0.207901 -0.210973 -0.470758 9 6 0 1.626230 -0.127146 -0.326800 10 6 0 2.287153 0.881947 0.427687 11 6 0 3.655717 0.915571 0.543037 12 6 0 4.437502 -0.058002 -0.098082 13 6 0 3.822663 -1.064342 -0.858676 14 6 0 2.453661 -1.091018 -0.966671 15 1 0 1.984580 -1.870286 -1.556052 16 1 0 4.432408 -1.807170 -1.352479 17 7 0 5.855446 -0.021389 0.017915 18 8 0 6.531191 -0.892296 -0.561207 19 8 0 6.383993 0.879193 0.695976 20 1 0 4.140988 1.690410 1.119015 21 1 0 1.707996 1.651160 0.920479 22 1 0 -0.148196 -0.977956 -1.150301 23 1 0 -0.372981 1.310580 0.886559 24 6 0 -2.955408 1.068389 1.044113 25 6 0 -4.325043 0.881393 1.088429 26 1 0 -4.929390 1.365480 1.845961 27 1 0 -2.486295 1.712611 1.779192 28 1 0 -2.232780 -0.863736 -1.640202 29 1 0 -4.636041 -1.203706 -1.581373 30 1 0 -8.039191 -0.863933 -0.380414 31 1 0 -6.875690 -0.536343 -1.687249 32 1 0 -6.636749 -1.937366 -0.604571 33 8 0 -0.744549 2.553391 -1.050345 34 1 0 0.179330 2.528545 -1.329317 35 1 0 -0.066710 -1.650338 1.334192 36 8 0 -0.152689 -2.310457 2.043062 37 1 0 0.722840 -2.709157 2.111331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8982847 0.0964366 0.0938629 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.1725514390 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.11D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.37D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000716 -0.000003 0.000002 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= 27054027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1319. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2777 1984. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1638 325. Error on total polarization charges = 0.02511 SCF Done: E(RB3LYP) = -1012.42266340 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066877 -0.000050460 -0.000052280 2 8 0.000036520 0.000041313 0.000059562 3 6 0.000034030 0.000028876 -0.000009128 4 6 -0.000001209 0.000000995 0.000001193 5 6 0.000025685 0.000020323 -0.000016409 6 6 0.000016373 0.000006428 0.000052845 7 6 -0.000041753 0.000096467 -0.000006549 8 6 0.000009088 -0.000140831 0.000014823 9 6 0.000041688 0.000007736 -0.000009521 10 6 0.000005669 -0.000008216 0.000017599 11 6 0.000058350 -0.000020031 0.000001258 12 6 0.000001345 -0.000068614 -0.000047453 13 6 -0.000048717 -0.000016878 -0.000009876 14 6 -0.000013123 0.000008811 -0.000010668 15 1 -0.000002823 -0.000000931 -0.000002098 16 1 -0.000015186 0.000007865 0.000003808 17 7 -0.000181090 -0.000086396 0.000021287 18 8 0.000090421 0.000216909 0.000086018 19 8 0.000098468 -0.000079581 -0.000046759 20 1 0.000017661 0.000002871 0.000007497 21 1 -0.000007691 -0.000001286 0.000003529 22 1 -0.000008516 -0.000002058 0.000004864 23 1 -0.000028353 -0.000014092 0.000003182 24 6 -0.000004281 -0.000004462 0.000009708 25 6 0.000000246 0.000003191 -0.000003082 26 1 -0.000000201 0.000000843 0.000000101 27 1 -0.000001517 0.000000146 0.000000416 28 1 0.000009802 -0.000011261 0.000003271 29 1 0.000001642 0.000006401 -0.000005043 30 1 -0.000006377 0.000005583 -0.000009731 31 1 0.000002612 0.000003346 -0.000007527 32 1 -0.000007202 0.000001400 -0.000003601 33 8 -0.000063240 -0.000004329 0.000008142 34 1 0.000068908 0.000008354 0.000003902 35 1 0.000019489 -0.000042292 0.000081997 36 8 -0.000071992 0.000066362 -0.000157432 37 1 0.000032152 0.000017498 0.000012158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216909 RMS 0.000047282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256811 RMS 0.000042017 Search for a saddle point. Step number 97 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 62 87 89 90 92 93 95 96 97 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 0 0 0 0 0 0 Eigenvalues --- -0.05958 0.00008 0.00044 0.00196 0.00257 Eigenvalues --- 0.00389 0.00528 0.00582 0.00833 0.01048 Eigenvalues --- 0.01162 0.01302 0.01439 0.01526 0.01613 Eigenvalues --- 0.01707 0.01721 0.01739 0.01841 0.01977 Eigenvalues --- 0.02051 0.02112 0.02211 0.02278 0.02353 Eigenvalues --- 0.02461 0.02570 0.02669 0.02696 0.02711 Eigenvalues --- 0.02737 0.02892 0.03741 0.04586 0.06197 Eigenvalues --- 0.07072 0.07694 0.08412 0.08495 0.10133 Eigenvalues --- 0.10354 0.10446 0.10753 0.11112 0.11131 Eigenvalues --- 0.11275 0.11579 0.11782 0.11960 0.12601 Eigenvalues --- 0.13046 0.14063 0.14839 0.15465 0.15643 Eigenvalues --- 0.16300 0.16760 0.17097 0.17275 0.18024 Eigenvalues --- 0.18845 0.19229 0.19349 0.19845 0.21620 Eigenvalues --- 0.23066 0.23910 0.26676 0.27662 0.27884 Eigenvalues --- 0.29036 0.29791 0.30049 0.32164 0.33043 Eigenvalues --- 0.33198 0.33483 0.33747 0.33867 0.33961 Eigenvalues --- 0.34663 0.34744 0.34850 0.35127 0.35213 Eigenvalues --- 0.35769 0.36000 0.36080 0.36697 0.38051 Eigenvalues --- 0.39063 0.39708 0.41093 0.41544 0.42587 Eigenvalues --- 0.42974 0.43193 0.43510 0.43755 0.45040 Eigenvalues --- 0.45909 0.47421 0.48163 0.48764 0.54385 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84546 -0.19390 -0.18280 0.15032 0.12632 R14 D36 D38 D23 D24 1 -0.11741 0.11477 -0.11167 -0.10999 0.10551 RFO step: Lambda0=3.017741647D-10 Lambda=-2.24158569D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02416042 RMS(Int)= 0.00634619 Iteration 2 RMS(Cart)= 0.00632988 RMS(Int)= 0.00017627 Iteration 3 RMS(Cart)= 0.00017323 RMS(Int)= 0.00000459 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69926 0.00011 0.00000 0.00142 0.00142 2.70068 R2 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R3 2.06472 0.00000 0.00000 -0.00004 -0.00004 2.06468 R4 2.06482 0.00000 0.00000 -0.00002 -0.00002 2.06480 R5 2.57424 0.00004 0.00000 0.00040 0.00040 2.57465 R6 2.64051 0.00001 0.00000 -0.00017 -0.00017 2.64034 R7 2.64331 0.00000 0.00000 0.00006 0.00006 2.64336 R8 2.62729 0.00001 0.00000 0.00024 0.00024 2.62752 R9 2.04232 -0.00000 0.00000 0.00002 0.00002 2.04234 R10 2.64322 -0.00002 0.00000 -0.00020 -0.00020 2.64302 R11 2.04620 0.00001 0.00000 0.00002 0.00002 2.04622 R12 2.76831 -0.00004 0.00000 -0.00008 -0.00008 2.76822 R13 2.65407 0.00000 0.00000 0.00007 0.00007 2.65414 R14 2.61140 0.00010 0.00000 0.00105 0.00105 2.61246 R15 2.03989 -0.00002 0.00000 -0.00008 -0.00008 2.03981 R16 4.19214 -0.00000 0.00000 -0.00206 -0.00206 4.19008 R17 2.69868 0.00004 0.00000 0.00002 0.00002 2.69869 R18 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R19 4.39337 -0.00007 0.00000 -0.00890 -0.00890 4.38447 R20 2.68869 -0.00000 0.00000 0.00001 0.00001 2.68870 R21 2.68788 0.00000 0.00000 0.00009 0.00009 2.68797 R22 2.59616 0.00000 0.00000 0.00003 0.00003 2.59619 R23 2.04401 0.00001 0.00000 0.00015 0.00015 2.04416 R24 2.65240 -0.00004 0.00000 -0.00017 -0.00017 2.65223 R25 2.04197 0.00001 0.00000 0.00008 0.00008 2.04205 R26 2.65185 0.00004 0.00000 0.00015 0.00015 2.65200 R27 2.68937 0.00001 0.00000 -0.00035 -0.00035 2.68902 R28 2.59557 0.00002 0.00000 0.00005 0.00005 2.59561 R29 2.04180 -0.00002 0.00000 -0.00007 -0.00007 2.04173 R30 2.04812 0.00000 0.00000 -0.00001 -0.00001 2.04812 R31 2.35306 -0.00015 0.00000 -0.00088 -0.00088 2.35218 R32 2.35282 -0.00004 0.00000 0.00035 0.00035 2.35317 R33 2.61359 -0.00000 0.00000 -0.00008 -0.00008 2.61351 R34 2.04879 -0.00000 0.00000 -0.00002 -0.00002 2.04877 R35 2.04704 0.00000 0.00000 0.00000 0.00000 2.04705 R36 1.82434 0.00006 0.00000 0.00074 0.00074 1.82508 R37 1.83765 -0.00017 0.00000 -0.00105 -0.00105 1.83660 R38 1.82256 0.00002 0.00000 0.00027 0.00027 1.82283 A1 1.84640 0.00001 0.00000 -0.00018 -0.00018 1.84622 A2 1.93985 0.00000 0.00000 -0.00022 -0.00022 1.93963 A3 1.93944 0.00000 0.00000 -0.00013 -0.00013 1.93931 A4 1.91115 -0.00000 0.00000 0.00018 0.00018 1.91133 A5 1.91130 -0.00000 0.00000 0.00018 0.00018 1.91148 A6 1.91444 -0.00000 0.00000 0.00016 0.00016 1.91461 A7 2.06730 0.00006 0.00000 0.00039 0.00039 2.06768 A8 2.17362 0.00001 0.00000 0.00011 0.00011 2.17373 A9 2.02616 -0.00001 0.00000 -0.00012 -0.00012 2.02604 A10 2.08340 -0.00000 0.00000 0.00001 0.00001 2.08341 A11 2.09020 0.00000 0.00000 0.00004 0.00004 2.09024 A12 2.11197 0.00000 0.00000 0.00000 0.00000 2.11198 A13 2.08101 -0.00000 0.00000 -0.00004 -0.00004 2.08097 A14 2.12607 -0.00001 0.00000 -0.00008 -0.00008 2.12599 A15 2.06097 0.00001 0.00000 0.00010 0.00010 2.06107 A16 2.09609 -0.00000 0.00000 -0.00001 -0.00001 2.09608 A17 2.15623 -0.00005 0.00000 -0.00035 -0.00035 2.15587 A18 2.04750 0.00001 0.00000 0.00004 0.00004 2.04754 A19 2.07939 0.00004 0.00000 0.00033 0.00033 2.07972 A20 2.16219 -0.00004 0.00000 -0.00014 -0.00014 2.16206 A21 1.98916 -0.00001 0.00000 -0.00026 -0.00026 1.98890 A22 1.67061 0.00002 0.00000 -0.00468 -0.00468 1.66592 A23 2.06685 0.00004 0.00000 0.00037 0.00036 2.06721 A24 1.91240 0.00001 0.00000 0.00244 0.00244 1.91484 A25 1.43419 -0.00001 0.00000 0.00255 0.00254 1.43673 A26 2.18899 0.00001 0.00000 -0.00011 -0.00014 2.18886 A27 2.07480 -0.00000 0.00000 -0.00069 -0.00068 2.07413 A28 1.56167 -0.00008 0.00000 0.00448 0.00448 1.56615 A29 2.01602 -0.00001 0.00000 0.00065 0.00065 2.01667 A30 1.64626 0.00006 0.00000 0.00514 0.00514 1.65140 A31 1.58062 0.00001 0.00000 -0.00862 -0.00862 1.57201 A32 2.16089 0.00001 0.00000 0.00005 0.00005 2.16094 A33 2.08591 -0.00001 0.00000 -0.00005 -0.00005 2.08586 A34 2.03638 -0.00000 0.00000 -0.00001 -0.00001 2.03637 A35 2.12307 -0.00000 0.00000 -0.00017 -0.00017 2.12291 A36 2.09121 -0.00001 0.00000 -0.00001 -0.00001 2.09121 A37 2.06887 0.00001 0.00000 0.00017 0.00017 2.06904 A38 2.09385 0.00002 0.00000 0.00017 0.00017 2.09402 A39 2.10560 0.00000 0.00000 0.00037 0.00037 2.10597 A40 2.08371 -0.00002 0.00000 -0.00054 -0.00054 2.08317 A41 2.09550 -0.00000 0.00000 0.00009 0.00009 2.09558 A42 2.09425 -0.00019 0.00000 -0.00273 -0.00273 2.09152 A43 2.09343 0.00020 0.00000 0.00264 0.00264 2.09607 A44 2.08661 -0.00001 0.00000 -0.00027 -0.00027 2.08634 A45 2.08688 0.00001 0.00000 0.00033 0.00033 2.08721 A46 2.10969 -0.00000 0.00000 -0.00006 -0.00006 2.10963 A47 2.13091 0.00000 0.00000 0.00018 0.00018 2.13110 A48 2.07156 -0.00000 0.00000 -0.00006 -0.00006 2.07150 A49 2.08071 -0.00000 0.00000 -0.00012 -0.00012 2.08059 A50 2.07693 0.00022 0.00000 0.00217 0.00217 2.07910 A51 2.07826 0.00004 0.00000 0.00077 0.00077 2.07902 A52 2.12800 -0.00026 0.00000 -0.00294 -0.00294 2.12506 A53 2.12372 -0.00001 0.00000 0.00003 0.00003 2.12375 A54 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 A55 2.07957 0.00000 0.00000 -0.00004 -0.00004 2.07953 A56 2.09543 0.00000 0.00000 -0.00004 -0.00004 2.09539 A57 2.07656 -0.00000 0.00000 0.00000 0.00000 2.07657 A58 2.11119 0.00000 0.00000 0.00004 0.00004 2.11123 A59 1.68236 -0.00001 0.00000 0.00834 0.00834 1.69070 A60 1.82550 -0.00001 0.00000 -0.00018 -0.00018 1.82532 A61 3.16337 -0.00007 0.00000 -0.00164 -0.00164 3.16173 A62 3.06145 0.00002 0.00000 -0.01905 -0.01905 3.04240 D1 3.13409 0.00001 0.00000 0.00563 0.00563 3.13972 D2 -1.07613 0.00001 0.00000 0.00562 0.00562 -1.07050 D3 1.06116 0.00001 0.00000 0.00559 0.00559 1.06675 D4 0.00916 -0.00001 0.00000 -0.00462 -0.00462 0.00453 D5 -3.13465 -0.00001 0.00000 -0.00422 -0.00422 -3.13887 D6 -3.13739 0.00000 0.00000 -0.00010 -0.00010 -3.13749 D7 0.00629 0.00000 0.00000 -0.00012 -0.00012 0.00617 D8 0.00648 -0.00000 0.00000 -0.00052 -0.00052 0.00596 D9 -3.13303 -0.00000 0.00000 -0.00053 -0.00053 -3.13356 D10 3.14155 -0.00000 0.00000 0.00025 0.00025 -3.14138 D11 -0.00037 -0.00000 0.00000 -0.00014 -0.00014 -0.00050 D12 -0.00213 -0.00000 0.00000 0.00063 0.00063 -0.00150 D13 3.13914 0.00000 0.00000 0.00024 0.00024 3.13938 D14 -0.00182 0.00000 0.00000 0.00005 0.00005 -0.00177 D15 -3.13217 -0.00001 0.00000 -0.00081 -0.00081 -3.13298 D16 3.13772 0.00000 0.00000 0.00006 0.00006 3.13778 D17 0.00737 -0.00001 0.00000 -0.00079 -0.00079 0.00658 D18 3.12136 -0.00000 0.00000 0.00170 0.00170 3.12307 D19 -0.00698 0.00000 0.00000 0.00030 0.00030 -0.00668 D20 -0.03169 0.00001 0.00000 0.00258 0.00258 -0.02912 D21 3.12315 0.00001 0.00000 0.00117 0.00117 3.12433 D22 -0.38400 -0.00001 0.00000 -0.00284 -0.00284 -0.38685 D23 -3.13858 0.00001 0.00000 -0.00284 -0.00284 -3.14142 D24 1.67926 0.00001 0.00000 -0.00357 -0.00357 1.67570 D25 2.74411 -0.00001 0.00000 -0.00142 -0.00142 2.74269 D26 -0.01047 0.00000 0.00000 -0.00141 -0.00141 -0.01188 D27 -1.47581 0.00000 0.00000 -0.00214 -0.00214 -1.47795 D28 0.01145 -0.00000 0.00000 -0.00018 -0.00018 0.01126 D29 -3.13343 -0.00000 0.00000 0.00006 0.00006 -3.13337 D30 -3.11750 0.00000 0.00000 -0.00152 -0.00152 -3.11902 D31 0.02081 0.00000 0.00000 -0.00127 -0.00127 0.01954 D32 -2.99741 0.00001 0.00000 -0.00278 -0.00278 -3.00020 D33 0.23651 0.00001 0.00000 -0.00065 -0.00065 0.23586 D34 -1.34048 0.00003 0.00000 0.00672 0.00672 -1.33376 D35 -0.25878 -0.00001 0.00000 -0.00292 -0.00292 -0.26170 D36 2.97514 -0.00002 0.00000 -0.00079 -0.00079 2.97435 D37 1.39815 0.00001 0.00000 0.00658 0.00658 1.40473 D38 1.34009 -0.00000 0.00000 0.00161 0.00161 1.34170 D39 -1.70917 -0.00001 0.00000 0.00374 0.00374 -1.70543 D40 2.99702 0.00002 0.00000 0.01111 0.01111 3.00813 D41 -2.78691 -0.00001 0.00000 -0.09019 -0.09019 -2.87710 D42 -0.53420 -0.00004 0.00000 -0.09186 -0.09186 -0.62606 D43 1.51574 0.00000 0.00000 -0.09056 -0.09055 1.42519 D44 -0.00613 -0.00001 0.00000 0.00132 0.00132 -0.00481 D45 3.13952 -0.00001 0.00000 0.00164 0.00164 3.14116 D46 3.04589 -0.00000 0.00000 -0.00081 -0.00081 3.04508 D47 -0.09164 0.00000 0.00000 -0.00049 -0.00049 -0.09213 D48 -1.61948 0.00004 0.00000 -0.00786 -0.00786 -1.62734 D49 1.52617 0.00004 0.00000 -0.00754 -0.00754 1.51863 D50 -2.58443 0.00002 0.00000 0.24235 0.24231 -2.34212 D51 -0.39251 0.00002 0.00000 0.24343 0.24347 -0.14905 D52 1.62401 0.00002 0.00000 0.24321 0.24322 1.86723 D53 3.13467 0.00000 0.00000 0.00079 0.00079 3.13546 D54 -0.01544 0.00000 0.00000 0.00071 0.00071 -0.01473 D55 -0.01087 0.00000 0.00000 0.00048 0.00048 -0.01040 D56 3.12221 -0.00000 0.00000 0.00040 0.00040 3.12260 D57 -3.13614 -0.00000 0.00000 -0.00057 -0.00057 -3.13671 D58 0.00395 -0.00000 0.00000 -0.00041 -0.00041 0.00354 D59 0.00922 -0.00000 0.00000 -0.00027 -0.00027 0.00896 D60 -3.13387 0.00000 0.00000 -0.00011 -0.00011 -3.13398 D61 0.00556 -0.00000 0.00000 -0.00040 -0.00040 0.00517 D62 3.13995 -0.00000 0.00000 -0.00025 -0.00025 3.13970 D63 -3.12762 0.00000 0.00000 -0.00032 -0.00032 -3.12794 D64 0.00677 0.00000 0.00000 -0.00017 -0.00017 0.00660 D65 0.00191 -0.00000 0.00000 0.00010 0.00010 0.00201 D66 3.13844 0.00000 0.00000 0.00039 0.00039 3.13883 D67 -3.13256 0.00000 0.00000 -0.00005 -0.00005 -3.13261 D68 0.00396 0.00000 0.00000 0.00024 0.00024 0.00420 D69 -0.00356 0.00000 0.00000 0.00011 0.00011 -0.00345 D70 3.13680 -0.00000 0.00000 0.00001 0.00001 3.13680 D71 -3.14008 0.00000 0.00000 -0.00017 -0.00017 -3.14026 D72 0.00027 -0.00000 0.00000 -0.00027 -0.00027 -0.00000 D73 -3.13852 0.00002 0.00000 -0.00057 -0.00057 -3.13908 D74 0.00415 -0.00002 0.00000 -0.00248 -0.00248 0.00167 D75 -0.00199 0.00002 0.00000 -0.00028 -0.00028 -0.00227 D76 3.14068 -0.00002 0.00000 -0.00219 -0.00219 3.13849 D77 -0.00225 0.00000 0.00000 -0.00001 -0.00001 -0.00226 D78 3.14085 -0.00000 0.00000 -0.00017 -0.00017 3.14068 D79 3.14060 0.00000 0.00000 0.00009 0.00009 3.14069 D80 0.00051 -0.00000 0.00000 -0.00007 -0.00007 0.00044 D81 -0.00707 0.00000 0.00000 -0.00028 -0.00028 -0.00734 D82 3.13486 -0.00000 0.00000 0.00012 0.00012 3.13498 D83 3.13781 -0.00000 0.00000 -0.00053 -0.00053 3.13729 D84 -0.00345 -0.00000 0.00000 -0.00013 -0.00013 -0.00358 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.268604 0.001800 NO RMS Displacement 0.028672 0.001200 NO Predicted change in Energy=-1.348538D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.081212 -0.921896 -0.272962 2 8 0 -6.359349 0.067687 0.463299 3 6 0 -5.010111 0.148661 0.292270 4 6 0 -4.269426 -0.670253 -0.563858 5 6 0 -2.892193 -0.503894 -0.657875 6 6 0 -2.214853 0.469481 0.083687 7 6 0 -0.763707 0.662473 0.030718 8 6 0 0.129082 -0.312496 -0.373681 9 6 0 1.551413 -0.220286 -0.284797 10 6 0 2.240541 0.910348 0.235895 11 6 0 3.612014 0.948412 0.307073 12 6 0 4.368348 -0.143562 -0.146093 13 6 0 3.725212 -1.273579 -0.674211 14 6 0 2.353559 -1.303252 -0.739780 15 1 0 1.862439 -2.178273 -1.149412 16 1 0 4.315204 -2.107999 -1.024920 17 7 0 5.788808 -0.099509 -0.074056 18 8 0 6.446604 -1.074223 -0.482183 19 8 0 6.340655 0.913550 0.394787 20 1 0 4.119390 1.816064 0.703879 21 1 0 1.681006 1.769866 0.579813 22 1 0 -0.251977 -1.194379 -0.877585 23 1 0 -0.403824 1.457493 0.665994 24 6 0 -2.983460 1.286486 0.928906 25 6 0 -4.353374 1.132096 1.039410 26 1 0 -4.934099 1.764820 1.699601 27 1 0 -2.490058 2.056051 1.511771 28 1 0 -2.345953 -1.147767 -1.335762 29 1 0 -4.750678 -1.433429 -1.158834 30 1 0 -8.122344 -0.805804 0.017853 31 1 0 -6.982928 -0.761687 -1.349257 32 1 0 -6.740936 -1.928371 -0.017827 33 8 0 -0.822674 2.292097 -1.471698 34 1 0 0.113386 2.265326 -1.707966 35 1 0 -0.117753 -1.373045 1.675088 36 8 0 -0.193948 -1.898972 2.488818 37 1 0 0.716928 -2.101154 2.733515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429140 0.000000 3 C 2.398967 1.362444 0.000000 4 C 2.837972 2.442823 1.397208 0.000000 5 C 4.227383 3.688483 2.411261 1.390426 0.000000 6 C 5.073911 4.181195 2.821329 2.437125 1.398628 7 C 6.520224 5.643767 4.285365 3.797334 2.522900 8 C 7.236702 6.553229 5.202639 4.417129 3.040642 9 C 8.661098 7.951273 6.597176 5.844871 4.468250 10 C 9.513734 8.644067 7.290767 6.746671 5.398506 11 C 10.871043 10.011402 8.659148 8.092941 6.733872 12 C 11.476687 10.747068 9.393245 8.663895 7.287470 13 C 10.819588 10.236762 8.902961 8.018130 6.662037 14 C 9.454007 8.901777 7.576068 6.655491 5.306938 15 H 9.073894 8.674271 7.397636 6.341670 5.064749 16 H 11.482622 10.995204 9.684472 8.716397 7.392865 17 N 12.897803 12.161186 10.807980 10.086314 8.710003 18 O 13.530291 12.891483 11.547793 10.723953 9.357846 19 O 13.563232 12.728326 11.376970 10.770388 9.400145 20 H 11.571696 10.626320 9.289642 8.840881 7.509919 21 H 9.205937 8.219386 6.890720 6.532213 5.255093 22 H 6.861361 6.378932 5.080566 4.063623 2.737843 23 H 7.150570 6.118900 4.803185 4.580690 3.433897 24 C 4.807599 3.619239 2.409826 2.776847 2.394089 25 C 3.658183 2.342820 1.398808 2.413706 2.773498 26 H 3.964787 2.537723 2.144371 3.390371 3.856700 27 H 5.756052 4.474852 3.387622 3.860974 3.379703 28 H 4.858317 4.563036 3.380673 2.126877 1.082812 29 H 2.545157 2.733585 2.162410 1.080758 2.137513 30 H 1.087201 2.017315 3.266849 3.898940 5.282256 31 H 1.092583 2.088557 2.723115 2.826359 4.156751 32 H 1.092645 2.088382 2.721393 2.826548 4.153507 33 O 7.136947 6.272717 5.023995 4.634630 3.572504 34 H 7.998742 7.172190 5.893338 5.397745 4.219571 35 H 7.244874 6.519330 5.306876 4.768981 3.727688 36 O 7.484418 6.781050 5.675653 5.238138 4.373607 37 H 8.440412 7.741541 6.619692 6.146859 5.203703 6 7 8 9 10 6 C 0.000000 7 C 1.464881 0.000000 8 C 2.512908 1.382453 0.000000 9 C 3.846599 2.497718 1.428087 0.000000 10 C 4.479740 3.021431 2.514994 1.422796 0.000000 11 C 5.850783 4.393753 3.766183 2.441769 1.373846 12 C 6.615676 5.197976 4.248731 2.821391 2.405038 13 C 6.236749 4.939192 3.734455 2.446726 2.793221 14 C 4.969011 3.764982 2.462504 1.422415 2.421723 15 H 5.015521 4.044650 2.662219 2.162871 3.406115 16 H 7.107325 5.880921 4.601257 3.427796 3.873540 17 N 8.025412 6.597504 5.671653 4.244351 3.702173 18 O 8.816126 7.434229 6.364204 4.973033 4.705861 19 O 8.572672 7.118114 6.377882 4.968325 4.103193 20 H 6.505426 5.062466 4.649136 3.423259 2.137617 21 H 4.137011 2.739424 2.766559 2.173717 1.081725 22 H 2.746881 2.129503 1.084824 2.133653 3.447080 23 H 2.143613 1.079420 2.120795 2.746251 2.734413 24 C 1.404510 2.474558 3.733817 4.930366 5.283174 25 C 2.434284 3.758153 4.916918 6.200724 6.646392 26 H 3.418096 4.625204 5.852311 7.066849 7.372110 27 H 2.152293 2.667558 4.003103 4.974219 5.031805 28 H 2.155809 2.765454 2.783715 4.141764 5.267055 29 H 3.405192 4.658731 5.068038 6.477038 7.504379 30 H 6.043933 7.503701 8.275426 9.696185 10.506288 31 H 5.128707 6.527731 7.192649 8.617492 9.506881 32 H 5.123029 6.514760 7.066458 8.470649 9.422825 33 O 2.771158 2.217296 2.982513 3.654736 3.769402 34 H 3.443222 2.522192 2.902711 3.204933 3.184234 35 H 3.213298 2.695282 2.320160 2.820659 3.584231 36 O 3.934244 3.595536 3.288640 3.682012 4.346800 37 H 4.714350 4.139448 3.633115 3.652976 4.198648 11 12 13 14 15 11 C 0.000000 12 C 1.403499 0.000000 13 C 2.431661 1.403379 0.000000 14 C 2.783811 2.399317 1.373540 0.000000 15 H 3.867624 3.380278 2.124667 1.083816 0.000000 16 H 3.407394 2.152714 1.080438 2.139387 2.456928 17 N 2.445779 1.422967 2.448889 3.700422 4.570998 18 O 3.570557 2.301789 2.735433 4.107533 4.762214 19 O 2.730273 2.302180 3.573071 4.700893 5.656707 20 H 1.080604 2.150480 3.405936 3.864253 4.948055 21 H 2.116120 3.377862 3.874778 3.411408 4.314039 22 H 4.574428 4.794445 3.983173 2.611448 2.347913 23 H 4.063857 5.098675 5.128726 4.147417 4.653003 24 C 6.633343 7.566356 7.357322 6.162388 6.309255 25 C 8.001091 8.893884 8.601588 7.353869 7.374674 26 H 8.697224 9.673884 9.478951 8.274878 8.358097 27 H 6.317709 7.390842 7.382041 6.309915 6.629904 28 H 6.526119 6.892429 6.108397 4.739702 4.336731 29 H 8.817974 9.265314 8.491238 7.117776 6.654938 30 H 11.868280 12.509310 11.876967 10.515037 10.146037 31 H 10.859128 11.431586 10.741600 9.372019 8.960311 32 H 10.750117 11.252475 10.507133 9.144497 8.681072 33 O 4.963464 5.885268 5.833807 4.852906 5.224741 34 H 4.246768 5.132922 5.161180 4.323252 4.807987 35 H 4.601281 4.995341 4.505272 3.455986 3.542224 36 O 5.230005 5.553266 5.075005 4.155540 4.188490 37 H 4.854790 5.045511 4.620308 3.921604 4.049106 16 17 18 19 20 16 H 0.000000 17 N 2.666399 0.000000 18 O 2.430251 1.244720 0.000000 19 O 3.904841 1.245246 2.175211 0.000000 20 H 4.292477 2.657360 3.895693 2.417454 0.000000 21 H 4.954998 4.560279 5.650451 4.741291 2.441976 22 H 4.659995 6.191566 6.711316 7.037407 5.538290 23 H 6.151516 6.428112 7.392986 6.771810 4.537562 24 C 8.283144 8.937539 9.822944 9.346844 7.126119 25 C 9.481768 10.277185 11.127561 10.715669 8.506946 26 H 10.390927 11.027344 11.930664 11.381884 9.108225 27 H 8.371721 8.700627 9.676693 8.974099 6.662964 28 H 6.737186 8.298499 8.834198 9.094008 7.398992 29 H 9.091931 10.678804 11.223458 11.442890 9.628449 30 H 12.548932 13.929374 14.579997 14.569715 12.538137 31 H 11.382686 12.852310 13.461122 13.541269 11.581090 32 H 11.103367 12.662638 13.223328 13.393088 11.510358 33 O 6.779252 7.168325 8.071781 7.529770 5.420678 34 H 6.103098 6.361802 7.263936 6.710272 4.697542 35 H 5.242262 6.290379 6.916205 6.969844 5.391386 36 O 5.720359 6.752760 7.321474 7.415948 5.965935 37 H 5.203217 6.132944 6.650149 6.795910 5.571424 21 22 23 24 25 21 H 0.000000 22 H 3.827163 0.000000 23 H 2.109862 3.072152 0.000000 24 C 4.702421 4.108418 2.598632 0.000000 25 C 6.085370 5.090070 3.980487 1.383008 0.000000 26 H 6.709215 6.109092 4.656844 2.151225 1.083251 27 H 4.283483 4.613385 2.329374 1.084162 2.132783 28 H 5.329015 2.144022 3.816578 3.385369 3.856029 29 H 7.392601 4.513818 5.530151 3.857416 3.401771 30 H 10.151627 7.930666 8.069582 5.622795 4.359377 31 H 9.230050 6.761316 7.229842 5.037934 4.025754 32 H 9.217551 6.586692 7.217387 5.034902 4.023017 33 O 3.278694 3.582483 2.332750 3.382772 4.485209 34 H 2.817241 3.576672 2.560427 4.183501 5.365094 35 H 3.783259 2.562435 3.018617 3.980222 4.961885 36 O 4.540938 3.439837 3.825257 4.512410 5.346866 37 H 4.533506 3.847214 4.265524 5.331566 6.247549 26 27 28 29 30 26 H 0.000000 27 H 2.468488 0.000000 28 H 4.939139 4.288782 0.000000 29 H 4.293377 4.941559 2.428088 0.000000 30 H 4.427334 6.491891 5.942719 3.625829 0.000000 31 H 4.458304 6.025862 4.653040 2.338897 1.780226 32 H 4.455769 6.023724 4.654264 2.346911 1.780370 33 O 5.219097 3.425926 3.764508 5.422790 8.068514 34 H 6.110575 4.145893 4.223279 6.135264 8.957541 35 H 5.748389 4.172912 3.752444 5.431275 8.194002 36 O 6.042786 4.676424 4.452285 5.855414 8.376165 37 H 6.924510 5.390712 5.181621 6.744698 9.337317 31 32 33 34 35 31 H 0.000000 32 H 1.786734 0.000000 33 O 6.876723 7.412956 0.000000 34 H 7.723286 8.211297 0.965789 0.000000 35 H 7.526689 6.858637 4.881848 4.973552 0.000000 36 O 7.881274 7.010505 5.800520 5.920204 0.971885 37 H 8.817652 7.951068 6.273344 6.257568 1.532026 36 37 36 O 0.000000 37 H 0.964599 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.993070 -0.896372 -0.671221 2 8 0 -6.302169 -0.064977 0.263594 3 6 0 -4.950522 0.059871 0.146483 4 6 0 -4.178925 -0.567835 -0.834747 5 6 0 -2.802258 -0.374206 -0.858862 6 6 0 -2.155769 0.439866 0.076819 7 6 0 -0.706539 0.652162 0.100071 8 6 0 0.208651 -0.216203 -0.465212 9 6 0 1.627126 -0.130907 -0.323492 10 6 0 2.288432 0.880953 0.426950 11 6 0 3.657218 0.916209 0.539359 12 6 0 4.438737 -0.058444 -0.100239 13 6 0 3.823570 -1.067836 -0.856659 14 6 0 2.454359 -1.095973 -0.961925 15 1 0 1.984912 -1.877393 -1.548151 16 1 0 4.432907 -1.811630 -1.349432 17 7 0 5.856390 -0.017059 0.015446 18 8 0 6.536757 -0.886488 -0.559466 19 8 0 6.383279 0.888553 0.688420 20 1 0 4.143317 1.693073 1.111981 21 1 0 1.709360 1.650955 0.918784 22 1 0 -0.148475 -0.984817 -1.142364 23 1 0 -0.372475 1.309552 0.888352 24 6 0 -2.954996 1.067605 1.046266 25 6 0 -4.324896 0.882528 1.089082 26 1 0 -4.929471 1.367695 1.845741 27 1 0 -2.485889 1.711531 1.781593 28 1 0 -2.231588 -0.867119 -1.635942 29 1 0 -4.635690 -1.203005 -1.580376 30 1 0 -8.042208 -0.848935 -0.390038 31 1 0 -6.871798 -0.526410 -1.692083 32 1 0 -6.645204 -1.930379 -0.610444 33 8 0 -0.752467 2.545262 -1.053387 34 1 0 0.189147 2.573729 -1.266230 35 1 0 -0.071643 -1.661708 1.327856 36 8 0 -0.159711 -2.338285 2.019989 37 1 0 0.747851 -2.576760 2.243396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8988906 0.0964197 0.0938033 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.0936751708 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.36D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000276 0.000014 -0.000023 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= 26964012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1382. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1664 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1407 510. Error on total polarization charges = 0.02512 SCF Done: E(RB3LYP) = -1012.42265712 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 0.000197646 0.000191139 0.000120487 2 8 -0.000067900 -0.000146296 -0.000151100 3 6 -0.000126269 -0.000055238 -0.000006237 4 6 0.000003093 -0.000022047 -0.000024378 5 6 -0.000015161 -0.000042757 0.000034612 6 6 0.000008043 0.000012663 0.000062325 7 6 0.000193526 -0.000198642 -0.000226258 8 6 -0.000234162 0.000270274 0.000110063 9 6 -0.000090552 -0.000042935 -0.000005636 10 6 -0.000010665 0.000001691 0.000002121 11 6 -0.000186074 0.000054396 0.000022398 12 6 0.000030354 0.000199050 0.000178888 13 6 0.000140827 0.000032830 0.000029198 14 6 0.000047970 -0.000018029 -0.000020186 15 1 0.000002761 0.000005337 0.000002800 16 1 0.000045295 -0.000035441 -0.000010354 17 7 0.000587771 0.000312982 -0.000113230 18 8 -0.000304215 -0.000707453 -0.000233033 19 8 -0.000346316 0.000178173 0.000176202 20 1 -0.000047499 -0.000026580 -0.000006133 21 1 0.000041252 -0.000013152 0.000012917 22 1 0.000059421 -0.000010869 -0.000011842 23 1 0.000022685 0.000019356 0.000072521 24 6 0.000001782 -0.000006820 0.000007775 25 6 0.000005425 0.000001407 0.000006432 26 1 0.000003150 0.000002029 -0.000000681 27 1 0.000002557 -0.000000751 -0.000001740 28 1 -0.000011398 0.000022934 -0.000028561 29 1 -0.000003801 0.000003272 0.000001243 30 1 0.000015948 0.000008671 0.000007187 31 1 -0.000003964 0.000012683 0.000007259 32 1 0.000010779 0.000011989 -0.000005234 33 8 0.000270204 -0.000017566 0.000062857 34 1 -0.000229816 -0.000017358 -0.000044238 35 1 0.000051244 0.000231813 -0.000427244 36 8 0.000054289 -0.000209295 0.000427354 37 1 -0.000118231 -0.000001458 -0.000028557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707453 RMS 0.000150164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830726 RMS 0.000126115 Search for a saddle point. Step number 98 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 62 86 87 88 90 91 92 93 94 95 97 98 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 0 0 0 0 0 0 0 Eigenvalues --- -0.05946 0.00010 0.00033 0.00198 0.00247 Eigenvalues --- 0.00388 0.00527 0.00587 0.00821 0.01053 Eigenvalues --- 0.01163 0.01302 0.01439 0.01526 0.01614 Eigenvalues --- 0.01708 0.01721 0.01738 0.01838 0.01972 Eigenvalues --- 0.02049 0.02112 0.02211 0.02272 0.02353 Eigenvalues --- 0.02455 0.02563 0.02664 0.02690 0.02710 Eigenvalues --- 0.02732 0.02889 0.03742 0.04585 0.06199 Eigenvalues --- 0.07068 0.07691 0.08412 0.08495 0.10145 Eigenvalues --- 0.10362 0.10447 0.10748 0.11101 0.11113 Eigenvalues --- 0.11267 0.11577 0.11783 0.11956 0.12600 Eigenvalues --- 0.13035 0.14063 0.14839 0.15476 0.15644 Eigenvalues --- 0.16301 0.16760 0.17097 0.17286 0.18025 Eigenvalues --- 0.18844 0.19237 0.19350 0.19845 0.21643 Eigenvalues --- 0.23067 0.23916 0.26673 0.27673 0.27885 Eigenvalues --- 0.29047 0.29790 0.30055 0.32161 0.33044 Eigenvalues --- 0.33198 0.33483 0.33749 0.33867 0.33968 Eigenvalues --- 0.34663 0.34743 0.34848 0.35129 0.35214 Eigenvalues --- 0.35769 0.36002 0.36083 0.36695 0.38046 Eigenvalues --- 0.39064 0.39702 0.41114 0.41547 0.42602 Eigenvalues --- 0.42974 0.43192 0.43508 0.43762 0.45039 Eigenvalues --- 0.45916 0.47430 0.48164 0.48765 0.54388 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 -0.84548 0.19383 0.18251 -0.15132 -0.12650 R14 D36 D38 D23 D24 1 0.11753 -0.11482 0.11182 0.10905 -0.10582 RFO step: Lambda0=1.626681756D-07 Lambda=-2.21323017D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01233113 RMS(Int)= 0.00053837 Iteration 2 RMS(Cart)= 0.00055566 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70068 -0.00033 0.00000 -0.00090 -0.00090 2.69978 R2 2.05451 -0.00001 0.00000 0.00000 0.00000 2.05451 R3 2.06468 -0.00001 0.00000 0.00003 0.00003 2.06471 R4 2.06480 -0.00000 0.00000 0.00002 0.00002 2.06482 R5 2.57465 -0.00016 0.00000 -0.00024 -0.00024 2.57440 R6 2.64034 -0.00001 0.00000 0.00012 0.00012 2.64046 R7 2.64336 0.00002 0.00000 -0.00005 -0.00005 2.64331 R8 2.62752 -0.00003 0.00000 -0.00017 -0.00017 2.62736 R9 2.04234 -0.00000 0.00000 -0.00001 -0.00001 2.04233 R10 2.64302 0.00003 0.00000 0.00015 0.00015 2.64317 R11 2.04622 -0.00000 0.00000 -0.00000 -0.00000 2.04621 R12 2.76822 -0.00001 0.00000 0.00007 0.00007 2.76830 R13 2.65414 -0.00002 0.00000 -0.00003 -0.00003 2.65411 R14 2.61246 -0.00039 0.00000 -0.00070 -0.00070 2.61175 R15 2.03981 0.00006 0.00000 0.00003 0.00003 2.03983 R16 4.19008 -0.00004 0.00000 0.00246 0.00246 4.19255 R17 2.69869 -0.00009 0.00000 0.00002 0.00002 2.69871 R18 2.05002 -0.00001 0.00000 -0.00001 -0.00001 2.05001 R19 4.38447 -0.00003 0.00000 0.00853 0.00853 4.39300 R20 2.68870 0.00003 0.00000 -0.00003 -0.00003 2.68866 R21 2.68797 0.00000 0.00000 -0.00009 -0.00009 2.68789 R22 2.59619 -0.00002 0.00000 -0.00001 -0.00001 2.59618 R23 2.04416 -0.00003 0.00000 -0.00012 -0.00012 2.04404 R24 2.65223 0.00012 0.00000 0.00010 0.00010 2.65233 R25 2.04205 -0.00004 0.00000 -0.00006 -0.00006 2.04199 R26 2.65200 -0.00011 0.00000 -0.00012 -0.00012 2.65188 R27 2.68902 -0.00008 0.00000 0.00026 0.00026 2.68927 R28 2.59561 -0.00006 0.00000 -0.00002 -0.00002 2.59560 R29 2.04173 0.00005 0.00000 0.00005 0.00005 2.04178 R30 2.04812 -0.00001 0.00000 -0.00000 -0.00000 2.04812 R31 2.35218 0.00047 0.00000 0.00058 0.00058 2.35276 R32 2.35317 0.00006 0.00000 -0.00027 -0.00027 2.35291 R33 2.61351 -0.00000 0.00000 0.00006 0.00006 2.61357 R34 2.04877 -0.00000 0.00000 0.00002 0.00002 2.04879 R35 2.04705 -0.00000 0.00000 -0.00000 -0.00000 2.04705 R36 1.82508 -0.00021 0.00000 -0.00050 -0.00050 1.82457 R37 1.83660 0.00045 0.00000 0.00072 0.00072 1.83732 R38 1.82283 -0.00012 0.00000 -0.00016 -0.00016 1.82267 A1 1.84622 -0.00002 0.00000 0.00013 0.00013 1.84635 A2 1.93963 -0.00000 0.00000 0.00014 0.00014 1.93977 A3 1.93931 -0.00001 0.00000 0.00010 0.00010 1.93941 A4 1.91133 0.00001 0.00000 -0.00012 -0.00012 1.91121 A5 1.91148 0.00001 0.00000 -0.00013 -0.00013 1.91135 A6 1.91461 0.00001 0.00000 -0.00012 -0.00012 1.91449 A7 2.06768 -0.00017 0.00000 -0.00025 -0.00025 2.06744 A8 2.17373 -0.00004 0.00000 -0.00008 -0.00008 2.17366 A9 2.02604 0.00002 0.00000 0.00009 0.00009 2.02613 A10 2.08341 0.00002 0.00000 -0.00001 -0.00001 2.08340 A11 2.09024 -0.00002 0.00000 -0.00001 -0.00001 2.09022 A12 2.11198 0.00001 0.00000 -0.00001 -0.00001 2.11196 A13 2.08097 0.00002 0.00000 0.00002 0.00002 2.08099 A14 2.12599 0.00001 0.00000 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2.07852 A52 2.12506 0.00083 0.00000 0.00201 0.00201 2.12707 A53 2.12375 -0.00002 0.00000 -0.00001 -0.00001 2.12374 A54 2.07989 0.00001 0.00000 0.00003 0.00003 2.07992 A55 2.07953 0.00001 0.00000 -0.00002 -0.00002 2.07952 A56 2.09539 -0.00000 0.00000 0.00002 0.00002 2.09541 A57 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 A58 2.11123 -0.00000 0.00000 -0.00003 -0.00003 2.11121 A59 1.69070 0.00009 0.00000 -0.00610 -0.00610 1.68460 A60 1.82532 0.00003 0.00000 -0.00001 -0.00001 1.82532 A61 3.16173 -0.00006 0.00000 0.00405 0.00405 3.16578 A62 3.04240 0.00009 0.00000 0.00976 0.00976 3.05216 D1 3.13972 -0.00002 0.00000 -0.00332 -0.00332 3.13640 D2 -1.07050 -0.00002 0.00000 -0.00331 -0.00331 -1.07381 D3 1.06675 -0.00001 0.00000 -0.00329 -0.00329 1.06345 D4 0.00453 -0.00000 0.00000 0.00263 0.00263 0.00716 D5 -3.13887 -0.00000 0.00000 0.00242 0.00242 -3.13645 D6 -3.13749 -0.00000 0.00000 0.00013 0.00013 -3.13736 D7 0.00617 0.00000 0.00000 0.00018 0.00018 0.00635 D8 0.00596 0.00000 0.00000 0.00035 0.00035 0.00631 D9 -3.13356 0.00000 0.00000 0.00040 0.00040 -3.13316 D10 -3.14138 0.00000 0.00000 -0.00024 -0.00024 3.14157 D11 -0.00050 0.00000 0.00000 0.00001 0.00001 -0.00049 D12 -0.00150 0.00000 0.00000 -0.00044 -0.00044 -0.00194 D13 3.13938 -0.00000 0.00000 -0.00019 -0.00019 3.13919 D14 -0.00177 -0.00000 0.00000 0.00001 0.00001 -0.00177 D15 -3.13298 0.00001 0.00000 0.00068 0.00068 -3.13230 D16 3.13778 -0.00000 0.00000 -0.00005 -0.00005 3.13774 D17 0.00658 0.00001 0.00000 0.00063 0.00063 0.00720 D18 3.12307 -0.00001 0.00000 -0.00130 -0.00130 3.12177 D19 -0.00668 0.00000 0.00000 -0.00026 -0.00026 -0.00693 D20 -0.02912 -0.00002 0.00000 -0.00198 -0.00199 -0.03110 D21 3.12433 -0.00001 0.00000 -0.00095 -0.00095 3.12338 D22 -0.38685 -0.00002 0.00000 0.00167 0.00167 -0.38517 D23 -3.14142 0.00003 0.00000 0.00122 0.00122 -3.14020 D24 1.67570 -0.00001 0.00000 0.00228 0.00228 1.67798 D25 2.74269 -0.00003 0.00000 0.00062 0.00062 2.74331 D26 -0.01188 0.00002 0.00000 0.00016 0.00016 -0.01172 D27 -1.47795 -0.00002 0.00000 0.00123 0.00123 -1.47672 D28 0.01126 -0.00000 0.00000 0.00017 0.00017 0.01143 D29 -3.13337 -0.00000 0.00000 0.00001 0.00001 -3.13336 D30 -3.11902 0.00001 0.00000 0.00115 0.00115 -3.11786 D31 0.01954 0.00001 0.00000 0.00100 0.00100 0.02053 D32 -3.00020 0.00006 0.00000 0.00127 0.00127 -2.99893 D33 0.23586 0.00003 0.00000 -0.00074 -0.00074 0.23512 D34 -1.33376 0.00004 0.00000 -0.00659 -0.00659 -1.34035 D35 -0.26170 0.00001 0.00000 0.00184 0.00184 -0.25986 D36 2.97435 -0.00002 0.00000 -0.00017 -0.00017 2.97419 D37 1.40473 -0.00001 0.00000 -0.00602 -0.00602 1.39871 D38 1.34170 0.00003 0.00000 -0.00205 -0.00205 1.33965 D39 -1.70543 -0.00000 0.00000 -0.00406 -0.00406 -1.70949 D40 3.00813 0.00001 0.00000 -0.00991 -0.00991 2.99822 D41 -2.87710 0.00008 0.00000 0.07265 0.07265 -2.80445 D42 -0.62606 0.00004 0.00000 0.07387 0.07387 -0.55219 D43 1.42519 0.00005 0.00000 0.07284 0.07284 1.49803 D44 -0.00481 -0.00002 0.00000 -0.00071 -0.00071 -0.00552 D45 3.14116 -0.00003 0.00000 -0.00090 -0.00090 3.14027 D46 3.04508 0.00001 0.00000 0.00128 0.00128 3.04636 D47 -0.09213 0.00000 0.00000 0.00109 0.00109 -0.09104 D48 -1.62734 0.00006 0.00000 0.00556 0.00556 -1.62179 D49 1.51863 0.00005 0.00000 0.00537 0.00537 1.52400 D50 -2.34212 0.00001 0.00000 -0.07786 -0.07787 -2.42000 D51 -0.14905 -0.00000 0.00000 -0.07871 -0.07869 -0.22774 D52 1.86723 -0.00004 0.00000 -0.07846 -0.07847 1.78876 D53 3.13546 -0.00001 0.00000 -0.00059 -0.00059 3.13488 D54 -0.01473 -0.00000 0.00000 -0.00059 -0.00059 -0.01532 D55 -0.01040 -0.00000 0.00000 -0.00040 -0.00040 -0.01080 D56 3.12260 0.00001 0.00000 -0.00041 -0.00041 3.12219 D57 -3.13671 0.00001 0.00000 0.00036 0.00036 -3.13635 D58 0.00354 0.00001 0.00000 0.00021 0.00021 0.00375 D59 0.00896 0.00000 0.00000 0.00019 0.00019 0.00914 D60 -3.13398 -0.00000 0.00000 0.00004 0.00004 -3.13394 D61 0.00517 0.00000 0.00000 0.00036 0.00036 0.00553 D62 3.13970 0.00000 0.00000 0.00019 0.00019 3.13989 D63 -3.12794 -0.00001 0.00000 0.00037 0.00037 -3.12757 D64 0.00660 -0.00001 0.00000 0.00020 0.00020 0.00679 D65 0.00201 -0.00000 0.00000 -0.00010 -0.00010 0.00192 D66 3.13883 -0.00000 0.00000 -0.00030 -0.00030 3.13853 D67 -3.13261 -0.00000 0.00000 0.00008 0.00008 -3.13254 D68 0.00420 -0.00000 0.00000 -0.00013 -0.00013 0.00407 D69 -0.00345 0.00000 0.00000 -0.00012 -0.00012 -0.00357 D70 3.13680 0.00000 0.00000 0.00001 0.00001 3.13682 D71 -3.14026 -0.00000 0.00000 0.00008 0.00008 -3.14018 D72 -0.00000 0.00000 0.00000 0.00021 0.00021 0.00020 D73 -3.13908 -0.00008 0.00000 0.00059 0.00059 -3.13849 D74 0.00167 0.00010 0.00000 0.00199 0.00199 0.00366 D75 -0.00227 -0.00008 0.00000 0.00039 0.00039 -0.00188 D76 3.13849 0.00010 0.00000 0.00179 0.00179 3.14028 D77 -0.00226 -0.00000 0.00000 0.00007 0.00007 -0.00220 D78 3.14068 0.00000 0.00000 0.00021 0.00021 3.14089 D79 3.14069 -0.00000 0.00000 -0.00006 -0.00006 3.14062 D80 0.00044 0.00000 0.00000 0.00008 0.00008 0.00052 D81 -0.00734 -0.00000 0.00000 0.00018 0.00018 -0.00716 D82 3.13498 0.00000 0.00000 -0.00007 -0.00007 3.13490 D83 3.13729 0.00000 0.00000 0.00034 0.00034 3.13763 D84 -0.00358 0.00000 0.00000 0.00009 0.00009 -0.00349 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.082251 0.001800 NO RMS Displacement 0.012244 0.001200 NO Predicted change in Energy=-1.137322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.080467 -0.923266 -0.270041 2 8 0 -6.359774 0.067912 0.464294 3 6 0 -5.010821 0.149935 0.292542 4 6 0 -4.270193 -0.667653 -0.565004 5 6 0 -2.893188 -0.500483 -0.659624 6 6 0 -2.215828 0.472417 0.082687 7 6 0 -0.764622 0.665461 0.030520 8 6 0 0.128037 -0.308348 -0.375683 9 6 0 1.550316 -0.217015 -0.284888 10 6 0 2.239243 0.912114 0.239275 11 6 0 3.610606 0.949320 0.312904 12 6 0 4.367056 -0.142066 -0.141649 13 6 0 3.724079 -1.270379 -0.673425 14 6 0 2.352526 -1.299315 -0.741195 15 1 0 1.861590 -2.173183 -1.153497 16 1 0 4.314314 -2.104248 -1.025113 17 7 0 5.787695 -0.101320 -0.068532 18 8 0 6.442211 -1.077391 -0.479606 19 8 0 6.340755 0.908696 0.405050 20 1 0 4.117491 1.815916 0.712555 21 1 0 1.679647 1.771199 0.583972 22 1 0 -0.252513 -1.189601 -0.881065 23 1 0 -0.404621 1.459301 0.667227 24 6 0 -2.984384 1.288253 0.929052 25 6 0 -4.354202 1.133097 1.040093 26 1 0 -4.934870 1.764886 1.701225 27 1 0 -2.491053 2.057419 1.512522 28 1 0 -2.347130 -1.142878 -1.339057 29 1 0 -4.751424 -1.430348 -1.160604 30 1 0 -8.121205 -0.810321 0.023417 31 1 0 -6.985521 -0.762697 -1.346595 32 1 0 -6.736731 -1.928861 -0.016036 33 8 0 -0.815469 2.300753 -1.467952 34 1 0 0.105264 2.221801 -1.747688 35 1 0 -0.111367 -1.363830 1.681682 36 8 0 -0.181201 -1.879011 2.503275 37 1 0 0.725482 -2.139184 2.704582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428664 0.000000 3 C 2.398269 1.362315 0.000000 4 C 2.837249 2.442716 1.397271 0.000000 5 C 4.226562 3.688290 2.411231 1.390338 0.000000 6 C 5.073171 4.181093 2.821350 2.437146 1.398706 7 C 6.519532 5.643665 4.285397 3.797482 2.523196 8 C 7.235455 6.552772 5.202346 4.416941 3.040615 9 C 8.659644 7.950596 6.596711 5.844644 4.468278 10 C 9.512361 8.643286 7.290211 6.746501 5.398638 11 C 10.869473 10.010408 8.658431 8.092732 6.734023 12 C 11.474866 10.745982 9.392463 8.663575 7.287517 13 C 10.817644 10.235698 8.902182 8.017693 6.661917 14 C 9.452235 8.900937 7.575474 6.655106 5.306816 15 H 9.072110 8.673556 7.397158 6.341270 5.064558 16 H 11.480674 10.994215 9.683785 8.716034 7.392816 17 N 12.895961 12.160327 10.807472 10.086046 8.710135 18 O 13.525180 12.887726 11.544457 10.720577 9.354940 19 O 13.562487 12.728467 11.377463 10.771170 9.401331 20 H 11.569912 10.624981 9.288594 8.840447 7.509873 21 H 9.204840 8.218747 6.890268 6.532131 5.255273 22 H 6.860411 6.378869 5.080670 4.063751 2.738080 23 H 7.149966 6.118904 4.803322 4.580935 3.434276 24 C 4.806926 3.619184 2.409847 2.776883 2.394115 25 C 3.657540 2.342751 1.398781 2.413730 2.773479 26 H 3.964296 2.537730 2.144347 3.390404 3.856679 27 H 5.755409 4.474810 3.387636 3.861019 3.379763 28 H 4.857520 4.562827 3.380640 2.126773 1.082810 29 H 2.544539 2.733472 2.162456 1.080753 2.137445 30 H 1.087202 2.017004 3.266345 3.898318 5.281544 31 H 1.092597 2.088251 2.723804 2.827176 4.157869 32 H 1.092655 2.088041 2.719445 2.824150 4.150577 33 O 7.146992 6.281598 5.032527 4.643475 3.580116 34 H 7.981830 7.164413 5.884682 5.375156 4.193498 35 H 7.250633 6.524915 5.312800 4.777876 3.737059 36 O 7.496973 6.791370 5.685877 5.253721 4.388524 37 H 8.441545 7.751839 6.630473 6.149176 5.205573 6 7 8 9 10 6 C 0.000000 7 C 1.464919 0.000000 8 C 2.512648 1.382080 0.000000 9 C 3.846332 2.497435 1.428098 0.000000 10 C 4.479454 3.021195 2.514934 1.422778 0.000000 11 C 5.850450 4.393510 3.766187 2.441820 1.373842 12 C 6.615306 5.197678 4.248730 2.821375 2.404992 13 C 6.236308 4.938770 3.734390 2.446586 2.793033 14 C 4.968669 3.764638 2.462512 1.422368 2.421688 15 H 5.015246 4.044352 2.662294 2.162861 3.406097 16 H 7.106981 5.880581 4.601296 3.427720 3.873375 17 N 8.025486 6.597774 5.671767 4.244476 3.703148 18 O 8.813610 7.432106 6.361684 4.970795 4.705302 19 O 8.573761 7.119397 6.378762 4.969059 4.104863 20 H 6.504817 5.061990 4.648925 3.423169 2.137444 21 H 4.136768 2.739237 2.766396 2.173623 1.081661 22 H 2.746949 2.129436 1.084820 2.133435 3.446914 23 H 2.143851 1.079434 2.120370 2.745603 2.733601 24 C 1.404493 2.474383 3.733448 4.929806 5.282381 25 C 2.434289 3.758059 4.916569 6.200138 6.645574 26 H 3.418089 4.625036 5.851912 7.066131 7.371052 27 H 2.152303 2.667291 4.002725 4.973570 5.030763 28 H 2.155870 2.765893 2.784058 4.142292 5.267726 29 H 3.405222 4.658946 5.067950 6.476958 7.504413 30 H 6.043377 7.503152 8.274131 9.694605 10.504868 31 H 5.130139 6.529599 7.193873 8.618904 9.508745 32 H 5.120005 6.511433 7.062609 8.466277 9.418303 33 O 2.776382 2.218599 2.981721 3.651812 3.764865 34 H 3.434834 2.518118 2.878293 3.189950 3.196430 35 H 3.218283 2.696498 2.324674 2.818470 3.575727 36 O 3.940580 3.595724 3.294087 3.678891 4.332969 37 H 4.727166 4.151752 3.632758 3.648563 4.204715 11 12 13 14 15 11 C 0.000000 12 C 1.403552 0.000000 13 C 2.431622 1.403316 0.000000 14 C 2.783927 2.399378 1.373531 0.000000 15 H 3.867740 3.380331 2.124709 1.083816 0.000000 16 H 3.407312 2.152545 1.080463 2.139425 2.457049 17 N 2.447255 1.423103 2.447674 3.699737 4.569909 18 O 3.571221 2.301156 2.731859 4.104048 4.757834 19 O 2.732006 2.301840 3.571900 4.700549 5.655968 20 H 1.080575 2.150730 3.406014 3.864344 4.948146 21 H 2.116025 3.377761 3.874524 3.411288 4.313937 22 H 4.574301 4.794213 3.982828 2.611097 2.347570 23 H 4.062963 5.097799 5.127832 4.146742 4.652493 24 C 6.632375 7.565440 7.356493 6.161805 6.308884 25 C 8.000046 8.892856 8.600666 7.353218 7.374238 26 H 8.695846 9.672563 9.477826 8.274109 8.357613 27 H 6.316423 7.389701 7.381088 6.309292 6.629567 28 H 6.526935 6.893164 6.108920 4.740114 4.336968 29 H 8.818026 9.265237 8.490999 7.117526 6.654608 30 H 11.866571 12.507217 11.874678 10.512981 10.143900 31 H 10.861070 11.433201 10.742738 9.373024 8.960922 32 H 10.745208 11.247333 10.502109 9.139845 8.676672 33 O 4.958624 5.880902 5.830244 4.850243 5.223182 34 H 4.260595 5.131286 5.142488 4.296681 4.770076 35 H 4.591001 4.987336 4.501766 3.456192 3.547655 36 O 5.212963 5.540690 5.070805 4.157211 4.198990 37 H 4.856224 5.034935 4.599710 3.902054 4.022023 16 17 18 19 20 16 H 0.000000 17 N 2.664136 0.000000 18 O 2.424863 1.245025 0.000000 19 O 3.902520 1.245105 2.176569 0.000000 20 H 4.292542 2.659977 3.898308 2.420850 0.000000 21 H 4.954766 4.561595 5.650458 4.743612 2.441641 22 H 4.659746 6.191016 6.707689 7.037622 5.538022 23 H 6.150711 6.428193 7.391153 6.772887 4.536378 24 C 8.282440 8.937307 9.820452 9.347559 7.124740 25 C 9.480962 10.276717 11.124670 10.716144 8.505474 26 H 10.389924 11.026703 11.927805 11.382129 9.106333 27 H 8.370907 8.700435 9.674648 8.974792 6.661165 28 H 6.737777 8.299064 8.831505 9.095615 7.399655 29 H 9.091760 10.678575 11.219884 11.443725 9.628323 30 H 12.546544 13.927262 14.574548 14.568766 12.536255 31 H 11.383733 12.854023 13.459372 13.544425 11.583014 32 H 11.098405 12.657169 13.214553 13.388416 11.505144 33 O 6.776047 7.164503 8.066140 7.527118 5.415142 34 H 6.078891 6.364470 7.256005 6.726059 4.723928 35 H 5.240382 6.281410 6.906707 6.958738 5.378961 36 O 5.719257 6.738108 7.308198 7.396606 5.944570 37 H 5.176056 6.121197 6.629287 6.790340 5.578235 21 22 23 24 25 21 H 0.000000 22 H 3.826997 0.000000 23 H 2.109120 3.071974 0.000000 24 C 4.701649 4.108455 2.598651 0.000000 25 C 6.084616 5.090150 3.980531 1.383042 0.000000 26 H 6.708214 6.109148 4.656790 2.151238 1.083250 27 H 4.282391 4.613400 2.329263 1.084172 2.132811 28 H 5.329617 2.144613 3.817047 3.385382 3.856002 29 H 7.392707 4.514012 5.530437 3.857446 3.401779 30 H 10.150624 7.929581 8.069160 5.622376 4.358992 31 H 9.232164 6.762571 7.231943 5.039253 4.026680 32 H 9.213353 6.583302 7.214022 5.032209 4.020876 33 O 3.273595 3.583842 2.331485 3.387473 4.491808 34 H 2.849274 3.537895 2.583254 4.193133 5.370645 35 H 3.773739 2.572538 3.014164 3.981736 4.964668 36 O 4.524435 3.454581 3.816454 4.513045 5.350480 37 H 4.549562 3.836019 4.286845 5.353778 6.267498 26 27 28 29 30 26 H 0.000000 27 H 2.468486 0.000000 28 H 4.939110 4.288836 0.000000 29 H 4.293395 4.941599 2.427985 0.000000 30 H 4.427128 6.491531 5.941958 3.625157 0.000000 31 H 4.459042 6.027259 4.653951 2.339132 1.780163 32 H 4.454151 6.021022 4.651532 2.345207 1.780297 33 O 5.224969 3.427829 3.771099 5.432063 8.079402 34 H 6.124273 4.170953 4.183572 6.104938 8.944571 35 H 5.749385 4.170907 3.764615 5.441796 8.198397 36 O 6.043065 4.670385 4.471762 5.874712 8.386623 37 H 6.948962 5.420202 5.175383 6.740816 9.339078 31 32 33 34 35 31 H 0.000000 32 H 1.786679 0.000000 33 O 6.889774 7.420178 0.000000 34 H 7.703722 8.187765 0.965523 0.000000 35 H 7.535637 6.862723 4.883147 4.966312 0.000000 36 O 7.897242 7.023132 5.800290 5.913493 0.972267 37 H 8.818521 7.945478 6.284712 6.263031 1.532257 36 37 36 O 0.000000 37 H 0.964514 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.992465 -0.901620 -0.669009 2 8 0 -6.302624 -0.068872 0.264657 3 6 0 -4.951350 0.057709 0.146609 4 6 0 -4.179971 -0.567295 -0.836605 5 6 0 -2.803605 -0.372264 -0.861532 6 6 0 -2.157012 0.440599 0.075244 7 6 0 -0.707805 0.653262 0.098904 8 6 0 0.207352 -0.212803 -0.469044 9 6 0 1.625769 -0.128385 -0.326114 10 6 0 2.286769 0.880881 0.428048 11 6 0 3.655432 0.915181 0.542174 12 6 0 4.437169 -0.057795 -0.099826 13 6 0 3.822266 -1.064340 -0.860127 14 6 0 2.453164 -1.091694 -0.966883 15 1 0 1.983979 -1.871101 -1.555989 16 1 0 4.431918 -1.806759 -1.354635 17 7 0 5.855054 -0.019479 0.015742 18 8 0 6.532298 -0.888950 -0.563437 19 8 0 6.383047 0.881815 0.693371 20 1 0 4.140951 1.690108 1.117849 21 1 0 1.707557 1.649677 0.921461 22 1 0 -0.149247 -0.980032 -1.148036 23 1 0 -0.373552 1.308639 0.888798 24 6 0 -2.956028 1.065845 1.046450 25 6 0 -4.325753 0.879405 1.090024 26 1 0 -4.930145 1.362604 1.848087 27 1 0 -2.486928 1.708777 1.782665 28 1 0 -2.233244 -0.862549 -1.640498 29 1 0 -4.636786 -1.201375 -1.583123 30 1 0 -8.041130 -0.858391 -0.385389 31 1 0 -6.875061 -0.530351 -1.689863 32 1 0 -6.640750 -1.934443 -0.610119 33 8 0 -0.746890 2.552202 -1.047691 34 1 0 0.181028 2.538493 -1.314177 35 1 0 -0.064575 -1.656637 1.332485 36 8 0 -0.146109 -2.324815 2.034051 37 1 0 0.759231 -2.611468 2.202803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8981743 0.0964239 0.0938458 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.1089219736 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.36D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000073 -0.000089 -0.000070 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= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 428. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2499 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 428. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2822 625. Error on total polarization charges = 0.02512 SCF Done: E(RB3LYP) = -1012.42266856 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 0.000028371 0.000034241 0.000009821 2 8 0.000001249 -0.000025113 -0.000022136 3 6 -0.000029692 -0.000002931 -0.000002963 4 6 0.000003400 -0.000009097 -0.000011870 5 6 0.000012491 -0.000000180 -0.000002125 6 6 0.000022829 0.000012140 0.000081489 7 6 0.000039362 -0.000048264 -0.000076626 8 6 -0.000098039 0.000017963 0.000069934 9 6 0.000002380 -0.000014168 -0.000006002 10 6 0.000002112 0.000002110 0.000009037 11 6 -0.000020265 0.000004287 0.000006953 12 6 0.000004914 0.000020968 0.000022766 13 6 0.000007474 -0.000003049 0.000001594 14 6 0.000010180 -0.000005747 -0.000010277 15 1 -0.000000903 0.000001334 -0.000000220 16 1 0.000003721 -0.000005285 -0.000001227 17 7 0.000068936 0.000029354 -0.000010641 18 8 -0.000031720 -0.000079815 -0.000021652 19 8 -0.000044085 0.000012069 0.000022507 20 1 -0.000003286 -0.000006178 0.000003893 21 1 0.000007517 -0.000002706 0.000008736 22 1 0.000020040 0.000001673 -0.000020179 23 1 -0.000013584 -0.000000442 0.000016153 24 6 -0.000003482 0.000004368 0.000005022 25 6 0.000000145 0.000000840 -0.000002110 26 1 0.000001097 0.000001091 -0.000000041 27 1 0.000003927 -0.000003029 -0.000000867 28 1 0.000001275 -0.000001639 -0.000005361 29 1 0.000000466 0.000005490 -0.000002212 30 1 0.000003273 0.000008362 -0.000002153 31 1 0.000000178 0.000008103 -0.000001872 32 1 0.000000844 0.000006450 -0.000003475 33 8 0.000045710 -0.000008622 -0.000009187 34 1 -0.000028765 0.000002209 0.000016171 35 1 0.000035489 0.000033856 -0.000063503 36 8 -0.000023250 0.000002525 0.000011558 37 1 -0.000030308 0.000006833 -0.000008935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098039 RMS 0.000024756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096410 RMS 0.000021923 Search for a saddle point. Step number 99 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 62 86 87 88 89 90 91 92 93 95 97 98 99 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05929 0.00001 0.00077 0.00201 0.00238 Eigenvalues --- 0.00384 0.00525 0.00593 0.00838 0.01055 Eigenvalues --- 0.01164 0.01299 0.01438 0.01526 0.01612 Eigenvalues --- 0.01707 0.01720 0.01738 0.01834 0.01967 Eigenvalues --- 0.02046 0.02112 0.02211 0.02267 0.02352 Eigenvalues --- 0.02448 0.02558 0.02659 0.02687 0.02711 Eigenvalues --- 0.02730 0.02887 0.03739 0.04584 0.06200 Eigenvalues --- 0.07058 0.07692 0.08412 0.08495 0.10127 Eigenvalues --- 0.10373 0.10452 0.10740 0.11046 0.11112 Eigenvalues --- 0.11261 0.11574 0.11784 0.11949 0.12600 Eigenvalues --- 0.13018 0.14065 0.14850 0.15470 0.15644 Eigenvalues --- 0.16302 0.16761 0.17098 0.17285 0.18027 Eigenvalues --- 0.18844 0.19242 0.19351 0.19846 0.21653 Eigenvalues --- 0.23062 0.23918 0.26658 0.27680 0.27885 Eigenvalues --- 0.29048 0.29802 0.30057 0.32154 0.33046 Eigenvalues --- 0.33202 0.33483 0.33750 0.33867 0.33973 Eigenvalues --- 0.34663 0.34742 0.34848 0.35131 0.35214 Eigenvalues --- 0.35770 0.36003 0.36083 0.36689 0.38036 Eigenvalues --- 0.39065 0.39693 0.41121 0.41549 0.42623 Eigenvalues --- 0.42975 0.43190 0.43506 0.43773 0.45038 Eigenvalues --- 0.45919 0.47443 0.48165 0.48766 0.54390 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84645 -0.19360 -0.18267 0.14787 0.12798 R14 D36 D38 D23 D24 1 -0.11719 0.11584 -0.11237 -0.10777 0.10727 RFO step: Lambda0=1.041463853D-09 Lambda=-5.29630385D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02403813 RMS(Int)= 0.02197214 Iteration 2 RMS(Cart)= 0.02119525 RMS(Int)= 0.00190037 Iteration 3 RMS(Cart)= 0.00191454 RMS(Int)= 0.00000461 Iteration 4 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000057 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69978 -0.00005 0.00000 -0.00207 -0.00207 2.69771 R2 2.05451 -0.00000 0.00000 -0.00001 -0.00001 2.05451 R3 2.06471 -0.00000 0.00000 0.00002 0.00002 2.06472 R4 2.06482 -0.00000 0.00000 0.00006 0.00006 2.06488 R5 2.57440 -0.00004 0.00000 -0.00083 -0.00083 2.57357 R6 2.64046 0.00000 0.00000 0.00012 0.00012 2.64058 R7 2.64331 0.00001 0.00000 0.00004 0.00004 2.64335 R8 2.62736 -0.00001 0.00000 -0.00015 -0.00015 2.62720 R9 2.04233 -0.00000 0.00000 -0.00005 -0.00005 2.04228 R10 2.64317 -0.00000 0.00000 0.00013 0.00013 2.64330 R11 2.04621 0.00001 0.00000 -0.00011 -0.00011 2.04610 R12 2.76830 -0.00004 0.00000 0.00047 0.00047 2.76876 R13 2.65411 -0.00001 0.00000 -0.00012 -0.00012 2.65399 R14 2.61175 -0.00010 0.00000 -0.00107 -0.00107 2.61068 R15 2.03983 0.00000 0.00000 0.00016 0.00016 2.03999 R16 4.19255 -0.00001 0.00000 -0.00833 -0.00833 4.18422 R17 2.69871 0.00001 0.00000 -0.00114 -0.00114 2.69757 R18 2.05001 0.00000 0.00000 -0.00011 -0.00011 2.04990 R19 4.39300 -0.00007 0.00000 -0.00668 -0.00668 4.38632 R20 2.68866 0.00001 0.00000 0.00050 0.00050 2.68916 R21 2.68789 0.00000 0.00000 0.00030 0.00030 2.68818 R22 2.59618 -0.00000 0.00000 -0.00006 -0.00006 2.59613 R23 2.04404 -0.00000 0.00000 -0.00004 -0.00004 2.04400 R24 2.65233 0.00001 0.00000 0.00033 0.00033 2.65266 R25 2.04199 -0.00000 0.00000 -0.00011 -0.00011 2.04188 R26 2.65188 -0.00001 0.00000 0.00011 0.00011 2.65199 R27 2.68927 -0.00001 0.00000 0.00021 0.00021 2.68948 R28 2.59560 -0.00001 0.00000 -0.00037 -0.00037 2.59522 R29 2.04178 0.00001 0.00000 0.00011 0.00011 2.04189 R30 2.04812 -0.00000 0.00000 -0.00003 -0.00003 2.04809 R31 2.35276 0.00005 0.00000 0.00158 0.00158 2.35434 R32 2.35291 0.00000 0.00000 0.00004 0.00004 2.35294 R33 2.61357 0.00000 0.00000 0.00000 0.00000 2.61357 R34 2.04879 -0.00000 0.00000 -0.00002 -0.00002 2.04877 R35 2.04705 -0.00000 0.00000 -0.00000 -0.00000 2.04704 R36 1.82457 -0.00003 0.00000 -0.00091 -0.00091 1.82366 R37 1.83732 -0.00000 0.00000 0.00116 0.00116 1.83848 R38 1.82267 -0.00003 0.00000 -0.00071 -0.00071 1.82195 A1 1.84635 -0.00001 0.00000 0.00024 0.00024 1.84659 A2 1.93977 -0.00000 0.00000 0.00029 0.00029 1.94006 A3 1.93941 -0.00000 0.00000 0.00009 0.00009 1.93949 A4 1.91121 0.00000 0.00000 -0.00024 -0.00024 1.91097 A5 1.91135 0.00000 0.00000 -0.00019 -0.00019 1.91116 A6 1.91449 0.00000 0.00000 -0.00019 -0.00019 1.91430 A7 2.06744 -0.00002 0.00000 -0.00050 -0.00050 2.06694 A8 2.17366 -0.00001 0.00000 -0.00007 -0.00007 2.17358 A9 2.02613 -0.00000 0.00000 0.00001 0.00001 2.02613 A10 2.08340 0.00001 0.00000 0.00007 0.00007 2.08347 A11 2.09022 -0.00001 0.00000 -0.00015 -0.00015 2.09007 A12 2.11196 0.00000 0.00000 0.00006 0.00006 2.11202 A13 2.08099 0.00000 0.00000 0.00010 0.00010 2.08109 A14 2.12604 0.00000 0.00000 0.00006 0.00006 2.12610 A15 2.06103 -0.00000 0.00000 -0.00003 -0.00003 2.06100 A16 2.09607 0.00000 0.00000 -0.00004 -0.00004 2.09603 A17 2.15616 -0.00006 0.00000 0.00023 0.00023 2.15639 A18 2.04750 0.00001 0.00000 0.00010 0.00010 2.04760 A19 2.07945 0.00004 0.00000 -0.00034 -0.00034 2.07911 A20 2.16211 -0.00004 0.00000 -0.00028 -0.00028 2.16183 A21 1.98919 -0.00000 0.00000 -0.00068 -0.00068 1.98851 A22 1.66944 0.00005 0.00000 0.00379 0.00379 1.67322 A23 2.06705 0.00003 0.00000 -0.00009 -0.00009 2.06696 A24 1.91308 -0.00002 0.00000 -0.00175 -0.00175 1.91133 A25 1.43434 -0.00000 0.00000 0.00062 0.00062 1.43497 A26 2.18891 0.00001 0.00000 -0.00031 -0.00031 2.18860 A27 2.07456 0.00001 0.00000 0.00059 0.00059 2.07515 A28 1.56408 -0.00008 0.00000 0.00026 0.00026 1.56434 A29 2.01633 -0.00002 0.00000 -0.00048 -0.00048 2.01585 A30 1.64620 0.00006 0.00000 -0.00023 -0.00023 1.64598 A31 1.57813 0.00002 0.00000 0.00231 0.00231 1.58045 A32 2.16086 0.00000 0.00000 -0.00016 -0.00016 2.16070 A33 2.08591 -0.00000 0.00000 0.00037 0.00037 2.08629 A34 2.03640 0.00000 0.00000 -0.00022 -0.00022 2.03618 A35 2.12301 -0.00000 0.00000 0.00032 0.00032 2.12333 A36 2.09117 0.00001 0.00000 0.00055 0.00055 2.09171 A37 2.06898 -0.00001 0.00000 -0.00086 -0.00086 2.06812 A38 2.09389 -0.00001 0.00000 -0.00019 -0.00019 2.09370 A39 2.10573 -0.00000 0.00000 -0.00060 -0.00060 2.10513 A40 2.08354 0.00001 0.00000 0.00079 0.00079 2.08433 A41 2.09554 0.00000 0.00000 -0.00026 -0.00026 2.09528 A42 2.09338 0.00006 0.00000 0.00429 0.00429 2.09766 A43 2.09426 -0.00006 0.00000 -0.00403 -0.00403 2.09023 A44 2.08651 0.00000 0.00000 0.00058 0.00058 2.08710 A45 2.08699 -0.00000 0.00000 -0.00064 -0.00064 2.08636 A46 2.10968 0.00000 0.00000 0.00005 0.00005 2.10973 A47 2.13096 -0.00000 0.00000 -0.00023 -0.00023 2.13073 A48 2.07155 -0.00000 0.00000 -0.00010 -0.00010 2.07145 A49 2.08068 0.00000 0.00000 0.00033 0.00033 2.08100 A50 2.07760 -0.00007 0.00000 -0.00345 -0.00345 2.07415 A51 2.07852 -0.00003 0.00000 -0.00116 -0.00116 2.07736 A52 2.12707 0.00009 0.00000 0.00461 0.00461 2.13168 A53 2.12374 -0.00001 0.00000 -0.00015 -0.00015 2.12360 A54 2.07992 0.00000 0.00000 -0.00026 -0.00026 2.07966 A55 2.07952 0.00001 0.00000 0.00041 0.00041 2.07992 A56 2.09541 0.00000 0.00000 0.00006 0.00006 2.09546 A57 2.07657 0.00000 0.00000 -0.00004 -0.00004 2.07653 A58 2.11121 -0.00000 0.00000 -0.00002 -0.00002 2.11119 A59 1.68460 -0.00001 0.00000 0.00106 0.00106 1.68566 A60 1.82532 -0.00000 0.00000 0.00080 0.00080 1.82612 A61 3.16578 -0.00008 0.00000 -0.01850 -0.01850 3.14727 A62 3.05216 0.00004 0.00000 -0.00881 -0.00881 3.04334 D1 3.13640 -0.00000 0.00000 -0.00675 -0.00675 3.12965 D2 -1.07381 -0.00000 0.00000 -0.00674 -0.00674 -1.08055 D3 1.06345 -0.00000 0.00000 -0.00671 -0.00671 1.05674 D4 0.00716 -0.00000 0.00000 0.00724 0.00724 0.01441 D5 -3.13645 -0.00000 0.00000 0.00685 0.00685 -3.12960 D6 -3.13736 0.00000 0.00000 0.00020 0.00020 -3.13716 D7 0.00635 0.00000 0.00000 0.00019 0.00019 0.00654 D8 0.00631 0.00000 0.00000 0.00061 0.00061 0.00692 D9 -3.13316 -0.00000 0.00000 0.00059 0.00059 -3.13257 D10 3.14157 -0.00000 0.00000 -0.00014 -0.00014 3.14143 D11 -0.00049 -0.00000 0.00000 0.00012 0.00012 -0.00037 D12 -0.00194 -0.00000 0.00000 -0.00051 -0.00051 -0.00244 D13 3.13919 0.00000 0.00000 -0.00025 -0.00025 3.13894 D14 -0.00177 -0.00000 0.00000 0.00032 0.00032 -0.00145 D15 -3.13230 -0.00000 0.00000 0.00103 0.00103 -3.13127 D16 3.13774 0.00000 0.00000 0.00034 0.00034 3.13808 D17 0.00720 -0.00000 0.00000 0.00105 0.00105 0.00826 D18 3.12177 -0.00000 0.00000 -0.00202 -0.00202 3.11975 D19 -0.00693 -0.00000 0.00000 -0.00130 -0.00130 -0.00824 D20 -0.03110 -0.00000 0.00000 -0.00274 -0.00274 -0.03384 D21 3.12338 0.00000 0.00000 -0.00203 -0.00203 3.12135 D22 -0.38517 -0.00001 0.00000 -0.00193 -0.00193 -0.38711 D23 -3.14020 0.00002 0.00000 0.00106 0.00106 -3.13914 D24 1.67798 -0.00000 0.00000 -0.00124 -0.00124 1.67674 D25 2.74331 -0.00001 0.00000 -0.00266 -0.00266 2.74065 D26 -0.01172 0.00001 0.00000 0.00034 0.00034 -0.01138 D27 -1.47672 -0.00001 0.00000 -0.00196 -0.00196 -1.47868 D28 0.01143 0.00000 0.00000 0.00140 0.00140 0.01283 D29 -3.13336 -0.00000 0.00000 0.00012 0.00012 -3.13324 D30 -3.11786 0.00000 0.00000 0.00208 0.00208 -3.11578 D31 0.02053 0.00000 0.00000 0.00080 0.00080 0.02133 D32 -2.99893 0.00003 0.00000 0.00304 0.00304 -2.99589 D33 0.23512 0.00002 0.00000 0.00571 0.00571 0.24083 D34 -1.34035 0.00004 0.00000 0.00293 0.00293 -1.33742 D35 -0.25986 0.00000 0.00000 -0.00020 -0.00021 -0.26006 D36 2.97419 -0.00001 0.00000 0.00247 0.00247 2.97665 D37 1.39871 0.00001 0.00000 -0.00031 -0.00031 1.39840 D38 1.33965 0.00000 0.00000 -0.00046 -0.00046 1.33919 D39 -1.70949 -0.00001 0.00000 0.00222 0.00222 -1.70727 D40 2.99822 0.00001 0.00000 -0.00056 -0.00056 2.99766 D41 -2.80445 0.00000 0.00000 -0.00479 -0.00478 -2.80924 D42 -0.55219 -0.00002 0.00000 -0.00379 -0.00379 -0.55598 D43 1.49803 0.00001 0.00000 -0.00373 -0.00373 1.49430 D44 -0.00552 -0.00002 0.00000 0.00021 0.00021 -0.00531 D45 3.14027 -0.00002 0.00000 0.00118 0.00118 3.14144 D46 3.04636 -0.00000 0.00000 -0.00234 -0.00234 3.04402 D47 -0.09104 -0.00000 0.00000 -0.00137 -0.00137 -0.09241 D48 -1.62179 0.00005 0.00000 0.00008 0.00008 -1.62171 D49 1.52400 0.00005 0.00000 0.00105 0.00105 1.52505 D50 -2.42000 0.00000 0.00000 0.36909 0.36909 -2.05091 D51 -0.22774 0.00001 0.00000 0.36908 0.36909 0.14135 D52 1.78876 -0.00001 0.00000 0.36853 0.36853 2.15729 D53 3.13488 0.00000 0.00000 0.00121 0.00121 3.13609 D54 -0.01532 0.00000 0.00000 0.00193 0.00193 -0.01339 D55 -0.01080 0.00000 0.00000 0.00026 0.00027 -0.01053 D56 3.12219 0.00000 0.00000 0.00099 0.00099 3.12318 D57 -3.13635 -0.00000 0.00000 -0.00144 -0.00144 -3.13779 D58 0.00375 -0.00000 0.00000 -0.00120 -0.00120 0.00255 D59 0.00914 -0.00000 0.00000 -0.00053 -0.00053 0.00861 D60 -3.13394 -0.00000 0.00000 -0.00030 -0.00030 -3.13424 D61 0.00553 0.00000 0.00000 0.00007 0.00007 0.00560 D62 3.13989 0.00000 0.00000 0.00002 0.00002 3.13992 D63 -3.12757 -0.00000 0.00000 -0.00065 -0.00065 -3.12822 D64 0.00679 -0.00000 0.00000 -0.00070 -0.00070 0.00610 D65 0.00192 -0.00000 0.00000 -0.00017 -0.00017 0.00175 D66 3.13853 -0.00000 0.00000 -0.00073 -0.00073 3.13780 D67 -3.13254 -0.00000 0.00000 -0.00011 -0.00011 -3.13265 D68 0.00407 -0.00000 0.00000 -0.00067 -0.00068 0.00340 D69 -0.00357 0.00000 0.00000 -0.00009 -0.00009 -0.00366 D70 3.13682 0.00000 0.00000 -0.00014 -0.00014 3.13667 D71 -3.14018 -0.00000 0.00000 0.00045 0.00044 -3.13973 D72 0.00020 -0.00000 0.00000 0.00040 0.00039 0.00060 D73 -3.13849 -0.00001 0.00000 0.00011 0.00011 -3.13839 D74 0.00366 0.00001 0.00000 0.00274 0.00274 0.00640 D75 -0.00188 -0.00001 0.00000 -0.00044 -0.00044 -0.00232 D76 3.14028 0.00001 0.00000 0.00219 0.00219 -3.14072 D77 -0.00220 0.00000 0.00000 0.00045 0.00045 -0.00174 D78 3.14089 -0.00000 0.00000 0.00022 0.00022 3.14111 D79 3.14062 0.00000 0.00000 0.00050 0.00050 3.14112 D80 0.00052 -0.00000 0.00000 0.00027 0.00027 0.00079 D81 -0.00716 0.00000 0.00000 -0.00052 -0.00052 -0.00769 D82 3.13490 -0.00000 0.00000 -0.00079 -0.00079 3.13411 D83 3.13763 0.00000 0.00000 0.00076 0.00076 3.13838 D84 -0.00349 0.00000 0.00000 0.00049 0.00049 -0.00300 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.452150 0.001800 NO RMS Displacement 0.044357 0.001200 NO Predicted change in Energy=-3.736112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.075855 -0.930725 -0.269616 2 8 0 -6.356206 0.058093 0.466786 3 6 0 -5.008179 0.142746 0.292539 4 6 0 -4.269379 -0.664959 -0.575981 5 6 0 -2.892766 -0.496069 -0.672023 6 6 0 -2.213919 0.468562 0.079791 7 6 0 -0.762421 0.661470 0.028292 8 6 0 0.128887 -0.309011 -0.386813 9 6 0 1.550543 -0.220549 -0.292985 10 6 0 2.240069 0.902280 0.244467 11 6 0 3.611363 0.938087 0.319494 12 6 0 4.367574 -0.148612 -0.147074 13 6 0 3.723928 -1.270378 -0.691889 14 6 0 2.352606 -1.298264 -0.760749 15 1 0 1.861420 -2.167217 -1.182981 16 1 0 4.314285 -2.100313 -1.052743 17 7 0 5.788602 -0.114701 -0.075931 18 8 0 6.435044 -1.091465 -0.500452 19 8 0 6.345352 0.886973 0.410907 20 1 0 4.117705 1.800117 0.729412 21 1 0 1.681348 1.757764 0.599325 22 1 0 -0.251480 -1.183245 -0.904254 23 1 0 -0.401969 1.447870 0.674054 24 6 0 -2.980748 1.275386 0.936196 25 6 0 -4.350209 1.118272 1.048893 26 1 0 -4.929566 1.742508 1.718297 27 1 0 -2.485944 2.037990 1.526969 28 1 0 -2.348235 -1.129860 -1.360606 29 1 0 -4.751763 -1.421144 -1.178860 30 1 0 -8.115305 -0.825695 0.031235 31 1 0 -6.988937 -0.761991 -1.345609 32 1 0 -6.725237 -1.936381 -0.025313 33 8 0 -0.805216 2.307904 -1.451600 34 1 0 0.116395 2.232417 -1.727717 35 1 0 -0.114055 -1.384471 1.655750 36 8 0 -0.202683 -1.916394 2.465501 37 1 0 0.674681 -1.899917 2.864903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427566 0.000000 3 C 2.396590 1.361876 0.000000 4 C 2.835630 2.442338 1.397333 0.000000 5 C 4.224819 3.687736 2.411107 1.390257 0.000000 6 C 5.071342 4.180525 2.821224 2.437176 1.398774 7 C 6.517921 5.643295 4.285483 3.797805 2.523630 8 C 7.232466 6.551322 5.201447 4.416699 3.040842 9 C 8.655614 7.948055 6.594821 5.843722 4.467950 10 C 9.508450 8.640487 7.288093 6.745538 5.398270 11 C 10.865364 10.007423 8.656200 8.091831 6.733766 12 C 11.470779 10.743323 9.390574 8.662998 7.287580 13 C 10.813371 10.233106 8.900321 8.017040 6.661875 14 C 9.448396 8.898874 7.574106 6.654766 5.307100 15 H 9.068519 8.671972 7.396247 6.341287 5.065184 16 H 11.476782 10.992137 9.682430 8.715896 7.393249 17 N 12.891768 12.158156 10.806134 10.085427 8.710162 18 O 13.513828 12.879174 11.536874 10.713184 9.348368 19 O 13.560824 12.728698 11.378513 10.772881 9.403636 20 H 11.565092 10.621037 9.285446 8.838769 7.508874 21 H 9.201720 8.216369 6.888554 6.531622 5.255341 22 H 6.858471 6.378742 5.081019 4.064468 2.739075 23 H 7.147656 6.117792 4.802715 4.580775 3.434369 24 C 4.805290 3.618821 2.409905 2.777083 2.394193 25 C 3.655955 2.342403 1.398802 2.413848 2.773407 26 H 3.962894 2.537485 2.144342 3.390495 3.856606 27 H 5.753979 4.474696 3.387836 3.861214 3.379722 28 H 4.855955 4.562283 3.380490 2.126632 1.082752 29 H 2.543352 2.733228 2.162526 1.080728 2.137410 30 H 1.087198 2.016238 3.265026 3.896883 5.279976 31 H 1.092605 2.087502 2.724974 2.828027 4.159694 32 H 1.092685 2.087168 2.715159 2.819749 4.144945 33 O 7.155887 6.289304 5.039328 4.648123 3.581601 34 H 7.991244 7.172035 5.891470 5.381106 4.196924 35 H 7.237375 6.516063 5.305015 4.771273 3.732160 36 O 7.462769 6.764563 5.661680 5.230175 4.370118 37 H 8.416374 7.682326 6.563873 6.148865 5.216063 6 7 8 9 10 6 C 0.000000 7 C 1.465167 0.000000 8 C 2.512186 1.381512 0.000000 9 C 3.845129 2.496193 1.427493 0.000000 10 C 4.478084 3.019878 2.514524 1.423041 0.000000 11 C 5.849087 4.392186 3.765868 2.442242 1.373812 12 C 6.614259 5.196521 4.248490 2.821724 2.404986 13 C 6.235177 4.937410 3.733848 2.446398 2.792677 14 C 4.968031 3.763846 2.462393 1.422525 2.421883 15 H 5.015008 4.043908 2.662420 2.162926 3.406287 16 H 7.106279 5.879543 4.601064 3.427684 3.873073 17 N 8.025260 6.597667 5.671577 4.244933 3.705266 18 O 8.807663 7.426699 6.355531 4.965872 4.704014 19 O 8.575887 7.121635 6.380531 4.971143 4.108685 20 H 6.502654 5.060011 4.648124 3.423260 2.137008 21 H 4.135827 2.738603 2.766616 2.174178 1.081640 22 H 2.747359 2.129243 1.084762 2.132539 3.446272 23 H 2.143678 1.079518 2.119877 2.744283 2.731771 24 C 1.404429 2.474299 3.732357 4.927606 5.279642 25 C 2.434135 3.757994 4.915352 6.197738 6.642703 26 H 3.417950 4.624918 5.850484 7.063333 7.367620 27 H 2.152074 2.666715 4.001039 4.970559 5.026912 28 H 2.155861 2.766353 2.785355 4.143324 5.268623 29 H 3.405267 4.659330 5.068029 6.476517 7.503990 30 H 6.041839 7.501772 8.270939 9.690199 10.500721 31 H 5.132916 6.533250 7.196381 8.621131 9.511713 32 H 5.113393 6.504374 7.053937 8.456020 9.407841 33 O 2.777189 2.214194 2.975661 3.644868 3.758481 34 H 3.436369 2.514708 2.873506 3.183124 3.188850 35 H 3.213535 2.693487 2.321142 2.814812 3.572512 36 O 3.927429 3.591474 3.290793 3.682246 4.341077 37 H 4.659458 4.083176 3.660947 3.682346 4.143601 11 12 13 14 15 11 C 0.000000 12 C 1.403729 0.000000 13 C 2.431643 1.403375 0.000000 14 C 2.784360 2.399665 1.373333 0.000000 15 H 3.868158 3.380632 2.124718 1.083800 0.000000 16 H 3.407200 2.152258 1.080523 2.139329 2.457232 17 N 2.450530 1.423212 2.444969 3.698089 4.567400 18 O 3.572754 2.299627 2.723749 4.095952 4.747750 19 O 2.735995 2.301171 3.569620 4.700007 5.654574 20 H 1.080514 2.151327 3.406332 3.864728 4.948516 21 H 2.115450 3.377453 3.874146 3.411700 4.314454 22 H 4.573748 4.793688 3.982029 2.610572 2.347389 23 H 4.061086 5.096228 5.126178 4.145792 4.651920 24 C 6.629480 7.563006 7.354199 6.160191 6.307853 25 C 7.996944 8.890166 8.598119 7.351339 7.372925 26 H 8.692020 9.669165 9.474674 8.271759 8.355887 27 H 6.312284 7.386092 7.377746 6.306807 6.627757 28 H 6.528090 6.894751 6.110491 4.741951 4.339223 29 H 8.817761 9.265324 8.491007 7.117723 6.655135 30 H 11.862073 12.502500 11.869629 10.508460 10.139479 31 H 10.864124 11.436042 10.744826 9.375184 8.962696 32 H 10.734373 11.236609 10.491565 9.129912 8.667419 33 O 4.951701 5.873160 5.821890 4.842888 5.216302 34 H 4.252195 5.122524 5.133888 4.289682 4.764307 35 H 4.588964 4.986232 4.500504 3.454174 3.545925 36 O 5.224974 5.553183 5.079835 4.161764 4.199387 37 H 4.812222 5.077060 4.727050 4.040146 4.226720 16 17 18 19 20 16 H 0.000000 17 N 2.659027 0.000000 18 O 2.412555 1.245862 0.000000 19 O 3.897613 1.245124 2.180100 0.000000 20 H 4.292794 2.665897 3.904340 2.428516 0.000000 21 H 4.954437 4.564168 5.650242 4.748338 2.440195 22 H 4.659322 6.189547 6.699335 7.038015 5.537066 23 H 6.149348 6.428630 7.387316 6.775706 4.533718 24 C 8.280624 8.936344 9.814432 9.348953 7.120824 25 C 9.478904 10.275259 11.117783 10.717068 8.501326 26 H 10.387239 11.024864 11.920932 11.382662 9.101337 27 H 8.368010 8.698936 9.668917 8.975646 6.655889 28 H 6.739862 8.299944 8.825381 9.098590 7.400090 29 H 9.092327 10.678134 11.212207 11.445555 9.627331 30 H 12.541706 13.922487 14.562486 14.566674 12.531117 31 H 11.385944 12.856772 13.454595 13.550192 11.585664 32 H 11.088442 12.645839 13.195933 13.379160 11.493495 33 O 6.767626 7.158207 8.054922 7.524533 5.408310 34 H 6.070455 6.356988 7.244288 6.721892 4.715385 35 H 5.240092 6.281114 6.901142 6.959384 5.376569 36 O 5.728426 6.752812 7.316885 7.413298 5.957534 37 H 5.351153 6.163416 6.720193 6.778302 5.486802 21 22 23 24 25 21 H 0.000000 22 H 3.827023 0.000000 23 H 2.107565 3.071884 0.000000 24 C 4.699075 4.108652 2.597801 0.000000 25 C 6.082001 5.090319 3.979665 1.383043 0.000000 26 H 6.704963 6.109198 4.655791 2.151228 1.083248 27 H 4.278478 4.613028 2.327801 1.084162 2.133054 28 H 5.330783 2.146507 3.817393 3.385348 3.855863 29 H 7.392721 4.514925 5.530393 3.857620 3.401877 30 H 10.147483 7.927341 8.067086 5.621137 4.357820 31 H 9.236113 6.765026 7.235376 5.042135 4.028886 32 H 9.203671 6.576419 7.205969 5.026047 4.015668 33 O 3.269855 3.576917 2.328234 3.391253 4.498295 34 H 2.844205 3.532729 2.579287 4.195787 5.376005 35 H 3.770032 2.571575 3.011441 3.976245 4.957520 36 O 4.531183 3.448933 3.816709 4.499320 5.330849 37 H 4.418693 3.946890 4.143268 5.211968 6.136519 26 27 28 29 30 26 H 0.000000 27 H 2.468847 0.000000 28 H 4.938969 4.288627 0.000000 29 H 4.293464 4.941766 2.427926 0.000000 30 H 4.426147 6.490579 5.940440 3.623853 0.000000 31 H 4.461058 6.030634 4.655283 2.338212 1.780017 32 H 4.449588 6.014716 4.646679 2.343233 1.780200 33 O 5.232417 3.430681 3.769272 5.436490 8.090466 34 H 6.129988 4.171684 4.184983 6.111360 8.955828 35 H 5.742043 4.166015 3.762285 5.435503 8.183599 36 O 6.024061 4.661682 4.456583 5.849853 8.350143 37 H 6.781559 5.223670 5.252231 6.784360 9.297714 31 32 33 34 35 31 H 0.000000 32 H 1.786591 0.000000 33 O 6.904629 7.422593 0.000000 34 H 7.719989 8.190542 0.965042 0.000000 35 H 7.527260 6.843852 4.875137 4.958108 0.000000 36 O 7.868320 6.981996 5.792359 5.907413 0.972880 37 H 8.817841 7.944398 6.207097 6.203227 1.532919 36 37 36 O 0.000000 37 H 0.964137 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.987693 -0.910925 -0.660740 2 8 0 -6.299752 -0.069781 0.265089 3 6 0 -4.949256 0.058322 0.144853 4 6 0 -4.178678 -0.566762 -0.839026 5 6 0 -2.802655 -0.370184 -0.866048 6 6 0 -2.155531 0.443949 0.069360 7 6 0 -0.706053 0.656531 0.092506 8 6 0 0.208401 -0.211440 -0.472272 9 6 0 1.626032 -0.128798 -0.326563 10 6 0 2.286748 0.880754 0.427961 11 6 0 3.655220 0.914696 0.544105 12 6 0 4.437485 -0.059135 -0.096342 13 6 0 3.822793 -1.065845 -0.856703 14 6 0 2.454034 -1.093153 -0.965318 15 1 0 1.985278 -1.872874 -1.554321 16 1 0 4.433152 -1.808619 -1.349936 17 7 0 5.855793 -0.025872 0.016932 18 8 0 6.525789 -0.900535 -0.564653 19 8 0 6.386688 0.872833 0.695765 20 1 0 4.139518 1.690048 1.120122 21 1 0 1.707800 1.650038 0.920877 22 1 0 -0.147226 -0.977605 -1.152882 23 1 0 -0.372176 1.312334 0.882320 24 6 0 -2.953826 1.070162 1.040443 25 6 0 -4.323262 0.882122 1.086200 26 1 0 -4.927133 1.365482 1.844572 27 1 0 -2.484000 1.714067 1.775329 28 1 0 -2.233006 -0.859688 -1.645944 29 1 0 -4.635889 -1.201993 -1.584287 30 1 0 -8.035409 -0.873364 -0.372851 31 1 0 -6.877424 -0.544110 -1.684006 32 1 0 -6.629003 -1.941180 -0.598469 33 8 0 -0.736432 2.549128 -1.056322 34 1 0 0.192486 2.534896 -1.317503 35 1 0 -0.068285 -1.650421 1.327861 36 8 0 -0.168819 -2.324537 2.022090 37 1 0 0.698422 -2.374532 2.440364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8989811 0.0964771 0.0939157 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.4623686026 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.29D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002285 0.000207 0.000303 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1251 961. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1967 824. Error on total polarization charges = 0.02505 SCF Done: E(RB3LYP) = -1012.42262538 A.U. after 14 cycles NFock= 14 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 -0.000345622 -0.000315193 -0.000236424 2 8 0.000052332 0.000248672 0.000294680 3 6 0.000289408 0.000093827 0.000002358 4 6 -0.000029233 0.000037105 0.000041926 5 6 0.000122579 0.000102322 -0.000011399 6 6 0.000038672 0.000067529 -0.000051526 7 6 -0.000456023 0.000603164 0.000063913 8 6 0.000241553 -0.000510882 -0.000187477 9 6 0.000360029 0.000138767 -0.000063586 10 6 0.000043400 -0.000088011 0.000087603 11 6 0.000345512 -0.000120765 -0.000027479 12 6 0.000046716 -0.000382753 -0.000308586 13 6 -0.000301613 -0.000073196 -0.000066601 14 6 -0.000085099 0.000087232 0.000028820 15 1 -0.000003446 -0.000008446 -0.000005017 16 1 -0.000093400 0.000057399 0.000032832 17 7 -0.001211383 -0.000467986 0.000180561 18 8 0.000643194 0.001392010 0.000532412 19 8 0.000611872 -0.000556867 -0.000383094 20 1 0.000098909 0.000038061 0.000023019 21 1 -0.000058061 -0.000009029 -0.000038421 22 1 -0.000079412 -0.000088734 0.000073712 23 1 -0.000036369 -0.000104944 0.000061922 24 6 0.000011517 -0.000092217 0.000008660 25 6 0.000004841 0.000039832 -0.000023142 26 1 -0.000006870 0.000002135 -0.000003424 27 1 -0.000032707 0.000015713 0.000014402 28 1 0.000047258 -0.000071433 0.000014824 29 1 0.000004732 0.000010851 -0.000019093 30 1 -0.000031739 -0.000003501 -0.000025792 31 1 -0.000000649 -0.000007822 -0.000034497 32 1 -0.000024167 -0.000006754 -0.000011512 33 8 -0.000532620 0.000028156 0.000177675 34 1 0.000415279 -0.000066827 -0.000112808 35 1 -0.000094598 -0.000251150 0.000378411 36 8 -0.000300588 0.000296932 -0.000503434 37 1 0.000345794 -0.000033196 0.000095587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392010 RMS 0.000280128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001694256 RMS 0.000247554 Search for a saddle point. Step number 100 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 63 86 88 91 94 95 98 99 100 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05835 -0.00043 0.00010 0.00170 0.00230 Eigenvalues --- 0.00394 0.00530 0.00594 0.00818 0.01031 Eigenvalues --- 0.01159 0.01273 0.01430 0.01523 0.01612 Eigenvalues --- 0.01708 0.01720 0.01733 0.01820 0.01949 Eigenvalues --- 0.02038 0.02112 0.02208 0.02256 0.02349 Eigenvalues --- 0.02444 0.02551 0.02649 0.02686 0.02710 Eigenvalues --- 0.02726 0.02884 0.03714 0.04585 0.06189 Eigenvalues --- 0.06982 0.07578 0.08412 0.08495 0.10047 Eigenvalues --- 0.10397 0.10454 0.10522 0.10816 0.11113 Eigenvalues --- 0.11258 0.11577 0.11785 0.11926 0.12599 Eigenvalues --- 0.12958 0.14063 0.14844 0.15477 0.15645 Eigenvalues --- 0.16305 0.16761 0.17098 0.17307 0.18028 Eigenvalues --- 0.18844 0.19269 0.19352 0.19844 0.21723 Eigenvalues --- 0.23070 0.23916 0.26547 0.27699 0.27889 Eigenvalues --- 0.29061 0.29791 0.30105 0.32139 0.33046 Eigenvalues --- 0.33202 0.33483 0.33760 0.33865 0.33976 Eigenvalues --- 0.34658 0.34731 0.34842 0.35141 0.35209 Eigenvalues --- 0.35767 0.35986 0.36048 0.36637 0.37940 Eigenvalues --- 0.39066 0.39632 0.41058 0.41541 0.42626 Eigenvalues --- 0.42973 0.43162 0.43499 0.43779 0.45027 Eigenvalues --- 0.45879 0.47468 0.48165 0.48767 0.54398 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84675 -0.19234 -0.18150 0.14086 0.12616 D36 R14 D38 D23 D24 1 0.12513 -0.11753 -0.10855 -0.10844 0.10642 RFO step: Lambda0=2.977580495D-07 Lambda=-4.53775525D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07989045 RMS(Int)= 0.02821315 Iteration 2 RMS(Cart)= 0.02625399 RMS(Int)= 0.00365366 Iteration 3 RMS(Cart)= 0.00366824 RMS(Int)= 0.00026485 Iteration 4 RMS(Cart)= 0.00005300 RMS(Int)= 0.00025928 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69771 0.00060 0.00000 0.00651 0.00651 2.70422 R2 2.05451 0.00002 0.00000 0.00003 0.00003 2.05453 R3 2.06472 0.00003 0.00000 -0.00004 -0.00004 2.06468 R4 2.06488 0.00000 0.00000 -0.00016 -0.00016 2.06471 R5 2.57357 0.00035 0.00000 0.00095 0.00095 2.57452 R6 2.64058 0.00001 0.00000 -0.00047 -0.00047 2.64011 R7 2.64335 -0.00000 0.00000 0.00027 0.00026 2.64362 R8 2.62720 0.00007 0.00000 0.00079 0.00079 2.62799 R9 2.04228 0.00000 0.00000 0.00005 0.00005 2.04233 R10 2.64330 -0.00010 0.00000 -0.00054 -0.00054 2.64276 R11 2.04610 0.00006 0.00000 0.00012 0.00012 2.04622 R12 2.76876 -0.00011 0.00000 -0.00029 -0.00029 2.76847 R13 2.65399 0.00001 0.00000 -0.00039 -0.00038 2.65360 R14 2.61068 0.00076 0.00000 0.00665 0.00665 2.61733 R15 2.03999 -0.00005 0.00000 0.00012 0.00012 2.04011 R16 4.18422 -0.00007 0.00000 -0.04387 -0.04387 4.14035 R17 2.69757 0.00039 0.00000 0.00294 0.00294 2.70051 R18 2.04990 0.00006 0.00000 -0.00030 -0.00030 2.04960 R19 4.38632 -0.00003 0.00000 -0.05726 -0.05726 4.32906 R20 2.68916 -0.00009 0.00000 0.00094 0.00094 2.69010 R21 2.68818 -0.00003 0.00000 0.00102 0.00102 2.68920 R22 2.59613 0.00004 0.00000 -0.00033 -0.00033 2.59580 R23 2.04400 0.00001 0.00000 0.00117 0.00117 2.04518 R24 2.65266 -0.00024 0.00000 -0.00035 -0.00035 2.65231 R25 2.04188 0.00009 0.00000 0.00052 0.00052 2.04239 R26 2.65199 0.00021 0.00000 0.00181 0.00181 2.65381 R27 2.68948 0.00007 0.00000 -0.00373 -0.00373 2.68575 R28 2.59522 0.00010 0.00000 -0.00020 -0.00019 2.59503 R29 2.04189 -0.00011 0.00000 -0.00046 -0.00046 2.04143 R30 2.04809 0.00001 0.00000 -0.00003 -0.00003 2.04806 R31 2.35434 -0.00094 0.00000 -0.00546 -0.00546 2.34887 R32 2.35294 -0.00032 0.00000 0.00301 0.00301 2.35596 R33 2.61357 0.00001 0.00000 -0.00021 -0.00021 2.61336 R34 2.04877 0.00000 0.00000 -0.00027 -0.00027 2.04850 R35 2.04704 0.00000 0.00000 0.00000 0.00000 2.04705 R36 1.82366 0.00043 0.00000 0.00237 0.00237 1.82604 R37 1.83848 -0.00049 0.00000 -0.00701 -0.00701 1.83147 R38 1.82195 0.00036 0.00000 0.00153 0.00153 1.82349 A1 1.84659 0.00003 0.00000 -0.00075 -0.00075 1.84584 A2 1.94006 0.00001 0.00000 -0.00133 -0.00133 1.93873 A3 1.93949 0.00003 0.00000 0.00036 0.00036 1.93985 A4 1.91097 -0.00003 0.00000 0.00124 0.00124 1.91221 A5 1.91116 -0.00002 0.00000 -0.00017 -0.00017 1.91099 A6 1.91430 -0.00002 0.00000 0.00063 0.00063 1.91493 A7 2.06694 0.00029 0.00000 0.00222 0.00222 2.06916 A8 2.17358 0.00005 0.00000 0.00032 0.00032 2.17391 A9 2.02613 -0.00001 0.00000 -0.00023 -0.00022 2.02591 A10 2.08347 -0.00004 0.00000 -0.00009 -0.00010 2.08337 A11 2.09007 0.00003 0.00000 -0.00018 -0.00018 2.08989 A12 2.11202 -0.00001 0.00000 0.00013 0.00013 2.11215 A13 2.08109 -0.00002 0.00000 0.00005 0.00005 2.08114 A14 2.12610 -0.00002 0.00000 0.00005 0.00006 2.12615 A15 2.06100 0.00002 0.00000 -0.00018 -0.00019 2.06081 A16 2.09603 -0.00000 0.00000 0.00018 0.00017 2.09620 A17 2.15639 -0.00014 0.00000 -0.00376 -0.00378 2.15261 A18 2.04760 0.00000 0.00000 0.00010 0.00009 2.04769 A19 2.07911 0.00014 0.00000 0.00377 0.00376 2.08287 A20 2.16183 -0.00006 0.00000 -0.00474 -0.00478 2.15705 A21 1.98851 0.00003 0.00000 -0.00124 -0.00128 1.98723 A22 1.67322 -0.00017 0.00000 -0.00654 -0.00650 1.66672 A23 2.06696 0.00002 0.00000 -0.00118 -0.00130 2.06565 A24 1.91133 0.00018 0.00000 0.01203 0.01203 1.92337 A25 1.43497 0.00002 0.00000 0.01402 0.01399 1.44896 A26 2.18860 0.00011 0.00000 -0.00173 -0.00108 2.18752 A27 2.07515 -0.00011 0.00000 -0.00078 -0.00012 2.07504 A28 1.56434 -0.00006 0.00000 -0.08142 -0.08134 1.48300 A29 2.01585 -0.00000 0.00000 0.00081 -0.00070 2.01515 A30 1.64598 0.00005 0.00000 0.03316 0.03288 1.67885 A31 1.58045 -0.00002 0.00000 0.07425 0.07403 1.65447 A32 2.16070 0.00007 0.00000 -0.00091 -0.00091 2.15979 A33 2.08629 -0.00002 0.00000 0.00079 0.00079 2.08708 A34 2.03618 -0.00005 0.00000 0.00012 0.00011 2.03630 A35 2.12333 0.00002 0.00000 -0.00128 -0.00129 2.12205 A36 2.09171 -0.00007 0.00000 -0.00055 -0.00055 2.09116 A37 2.06812 0.00006 0.00000 0.00182 0.00182 2.06994 A38 2.09370 0.00011 0.00000 0.00151 0.00151 2.09521 A39 2.10513 0.00001 0.00000 0.00212 0.00212 2.10725 A40 2.08433 -0.00012 0.00000 -0.00362 -0.00362 2.08071 A41 2.09528 -0.00007 0.00000 0.00002 0.00002 2.09530 A42 2.09766 -0.00117 0.00000 -0.01734 -0.01734 2.08032 A43 2.09023 0.00124 0.00000 0.01732 0.01732 2.10755 A44 2.08710 -0.00006 0.00000 -0.00132 -0.00132 2.08577 A45 2.08636 0.00007 0.00000 0.00188 0.00188 2.08824 A46 2.10973 -0.00001 0.00000 -0.00056 -0.00056 2.10917 A47 2.13073 0.00005 0.00000 0.00100 0.00100 2.13173 A48 2.07145 -0.00002 0.00000 -0.00032 -0.00032 2.07112 A49 2.08100 -0.00003 0.00000 -0.00067 -0.00067 2.08033 A50 2.07415 0.00141 0.00000 0.01505 0.01503 2.08918 A51 2.07736 0.00028 0.00000 0.00544 0.00543 2.08278 A52 2.13168 -0.00169 0.00000 -0.02046 -0.02047 2.11121 A53 2.12360 0.00002 0.00000 -0.00002 -0.00002 2.12358 A54 2.07966 0.00003 0.00000 -0.00079 -0.00079 2.07886 A55 2.07992 -0.00005 0.00000 0.00082 0.00082 2.08074 A56 2.09546 0.00000 0.00000 0.00014 0.00014 2.09560 A57 2.07653 -0.00001 0.00000 -0.00014 -0.00014 2.07639 A58 2.11119 0.00000 0.00000 -0.00000 -0.00000 2.11119 A59 1.68566 -0.00006 0.00000 0.03243 0.03243 1.71809 A60 1.82612 -0.00006 0.00000 0.00388 0.00388 1.83000 A61 3.14727 0.00007 0.00000 -0.10109 -0.10106 3.04621 A62 3.04334 0.00001 0.00000 -0.01161 -0.01171 3.03163 D1 3.12965 0.00003 0.00000 0.00594 0.00594 3.13558 D2 -1.08055 0.00002 0.00000 0.00627 0.00627 -1.07428 D3 1.05674 0.00002 0.00000 0.00639 0.00639 1.06314 D4 0.01441 -0.00003 0.00000 -0.03016 -0.03016 -0.01575 D5 -3.12960 -0.00003 0.00000 -0.02847 -0.02847 3.12512 D6 -3.13716 -0.00001 0.00000 0.00256 0.00256 -3.13460 D7 0.00654 -0.00001 0.00000 0.00271 0.00271 0.00925 D8 0.00692 -0.00000 0.00000 0.00082 0.00082 0.00774 D9 -3.13257 -0.00000 0.00000 0.00098 0.00097 -3.13160 D10 3.14143 0.00001 0.00000 -0.00283 -0.00283 3.13860 D11 -0.00037 0.00000 0.00000 -0.00277 -0.00278 -0.00315 D12 -0.00244 -0.00000 0.00000 -0.00124 -0.00124 -0.00368 D13 3.13894 -0.00000 0.00000 -0.00118 -0.00118 3.13776 D14 -0.00145 -0.00000 0.00000 0.00041 0.00041 -0.00104 D15 -3.13127 -0.00002 0.00000 -0.00461 -0.00462 -3.13588 D16 3.13808 -0.00001 0.00000 0.00026 0.00026 3.13834 D17 0.00826 -0.00002 0.00000 -0.00476 -0.00476 0.00349 D18 3.11975 0.00003 0.00000 0.00822 0.00820 3.12795 D19 -0.00824 0.00002 0.00000 -0.00120 -0.00120 -0.00943 D20 -0.03384 0.00004 0.00000 0.01333 0.01332 -0.02053 D21 3.12135 0.00003 0.00000 0.00392 0.00393 3.12528 D22 -0.38711 -0.00003 0.00000 -0.03076 -0.03077 -0.41787 D23 -3.13914 -0.00001 0.00000 -0.01035 -0.01035 3.13369 D24 1.67674 0.00004 0.00000 -0.02278 -0.02277 1.65397 D25 2.74065 -0.00002 0.00000 -0.02122 -0.02122 2.71943 D26 -0.01138 0.00000 0.00000 -0.00080 -0.00081 -0.01219 D27 -1.47868 0.00005 0.00000 -0.01324 -0.01323 -1.49191 D28 0.01283 -0.00002 0.00000 0.00077 0.00078 0.01361 D29 -3.13324 0.00000 0.00000 0.00122 0.00123 -3.13201 D30 -3.11578 -0.00003 0.00000 -0.00815 -0.00817 -3.12395 D31 0.02133 -0.00001 0.00000 -0.00770 -0.00771 0.01362 D32 -2.99589 -0.00003 0.00000 0.00040 0.00034 -2.99555 D33 0.24083 -0.00007 0.00000 0.02287 0.02285 0.26368 D34 -1.33742 -0.00002 0.00000 -0.01701 -0.01697 -1.35439 D35 -0.26006 -0.00006 0.00000 -0.02092 -0.02097 -0.28104 D36 2.97665 -0.00010 0.00000 0.00154 0.00154 2.97819 D37 1.39840 -0.00004 0.00000 -0.03833 -0.03827 1.36013 D38 1.33919 0.00007 0.00000 0.00204 0.00200 1.34119 D39 -1.70727 0.00003 0.00000 0.02450 0.02451 -1.68277 D40 2.99766 0.00009 0.00000 -0.01537 -0.01531 2.98235 D41 -2.80924 0.00005 0.00000 -0.41561 -0.41561 3.05833 D42 -0.55598 -0.00003 0.00000 -0.41949 -0.41957 -0.97555 D43 1.49430 0.00000 0.00000 -0.41577 -0.41569 1.07861 D44 -0.00531 0.00001 0.00000 0.00426 0.00422 -0.00109 D45 3.14144 -0.00002 0.00000 0.00531 0.00527 -3.13647 D46 3.04402 0.00004 0.00000 -0.01760 -0.01757 3.02645 D47 -0.09241 0.00002 0.00000 -0.01655 -0.01653 -0.10894 D48 -1.62171 0.00004 0.00000 0.08101 0.08103 -1.54067 D49 1.52505 0.00001 0.00000 0.08206 0.08208 1.60713 D50 -2.05091 -0.00011 0.00000 0.02126 0.02121 -2.02969 D51 0.14135 0.00000 0.00000 0.01432 0.01222 0.15357 D52 2.15729 -0.00000 0.00000 0.02060 0.02275 2.18003 D53 3.13609 -0.00002 0.00000 0.00595 0.00594 -3.14116 D54 -0.01339 -0.00003 0.00000 0.00401 0.00401 -0.00937 D55 -0.01053 0.00001 0.00000 0.00493 0.00493 -0.00561 D56 3.12318 -0.00001 0.00000 0.00299 0.00300 3.12617 D57 -3.13779 0.00002 0.00000 -0.00420 -0.00421 3.14119 D58 0.00255 0.00001 0.00000 -0.00315 -0.00316 -0.00060 D59 0.00861 -0.00000 0.00000 -0.00323 -0.00323 0.00538 D60 -3.13424 -0.00001 0.00000 -0.00218 -0.00218 -3.13642 D61 0.00560 -0.00001 0.00000 -0.00342 -0.00343 0.00218 D62 3.13992 -0.00000 0.00000 -0.00229 -0.00229 3.13763 D63 -3.12822 0.00001 0.00000 -0.00151 -0.00151 -3.12972 D64 0.00610 0.00001 0.00000 -0.00037 -0.00037 0.00573 D65 0.00175 0.00001 0.00000 0.00004 0.00004 0.00179 D66 3.13780 0.00001 0.00000 0.00026 0.00026 3.13806 D67 -3.13265 0.00000 0.00000 -0.00111 -0.00111 -3.13376 D68 0.00340 0.00001 0.00000 -0.00089 -0.00089 0.00251 D69 -0.00366 -0.00000 0.00000 0.00162 0.00163 -0.00203 D70 3.13667 0.00000 0.00000 0.00109 0.00109 3.13777 D71 -3.13973 -0.00000 0.00000 0.00152 0.00152 -3.13822 D72 0.00060 0.00000 0.00000 0.00098 0.00098 0.00158 D73 -3.13839 0.00013 0.00000 -0.00042 -0.00042 -3.13880 D74 0.00640 -0.00015 0.00000 -0.01026 -0.01025 -0.00385 D75 -0.00232 0.00013 0.00000 -0.00025 -0.00025 -0.00257 D76 -3.14072 -0.00015 0.00000 -0.01009 -0.01009 3.13238 D77 -0.00174 0.00000 0.00000 0.00006 0.00006 -0.00168 D78 3.14111 0.00001 0.00000 -0.00099 -0.00099 3.14012 D79 3.14112 -0.00001 0.00000 0.00060 0.00060 -3.14146 D80 0.00079 -0.00000 0.00000 -0.00045 -0.00046 0.00034 D81 -0.00769 0.00001 0.00000 0.00043 0.00043 -0.00726 D82 3.13411 0.00002 0.00000 0.00037 0.00037 3.13449 D83 3.13838 -0.00001 0.00000 -0.00002 -0.00002 3.13836 D84 -0.00300 -0.00001 0.00000 -0.00007 -0.00008 -0.00308 Item Value Threshold Converged? Maximum Force 0.001694 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.520947 0.001800 NO RMS Displacement 0.092974 0.001200 NO Predicted change in Energy=-2.200992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.069456 -0.935907 -0.300419 2 8 0 -6.338622 0.016249 0.478734 3 6 0 -4.990985 0.106491 0.300400 4 6 0 -4.254217 -0.683528 -0.585541 5 6 0 -2.877503 -0.512024 -0.681519 6 6 0 -2.197324 0.437392 0.087724 7 6 0 -0.746990 0.634670 0.025477 8 6 0 0.142054 -0.342356 -0.390850 9 6 0 1.565942 -0.253639 -0.308041 10 6 0 2.258722 0.871626 0.221387 11 6 0 3.630603 0.909921 0.279284 12 6 0 4.384482 -0.175934 -0.192433 13 6 0 3.737478 -1.302238 -0.726271 14 6 0 2.365621 -1.332027 -0.779952 15 1 0 1.871580 -2.203179 -1.194205 16 1 0 4.324230 -2.132836 -1.090734 17 7 0 5.802950 -0.115253 -0.127799 18 8 0 6.479910 -1.070301 -0.545633 19 8 0 6.350000 0.901673 0.342209 20 1 0 4.142656 1.772919 0.680703 21 1 0 1.700959 1.726380 0.581365 22 1 0 -0.241214 -1.209417 -0.917798 23 1 0 -0.383781 1.413557 0.678860 24 6 0 -2.962331 1.227441 0.960901 25 6 0 -4.331412 1.067923 1.073479 26 1 0 -4.909499 1.679365 1.755670 27 1 0 -2.465748 1.978688 1.564338 28 1 0 -2.333860 -1.134990 -1.380700 29 1 0 -4.737762 -1.427832 -1.202164 30 1 0 -8.106914 -0.836759 0.009227 31 1 0 -6.983910 -0.718769 -1.367783 32 1 0 -6.725673 -1.953979 -0.102643 33 8 0 -0.819481 2.264428 -1.437062 34 1 0 0.121541 2.483485 -1.452043 35 1 0 -0.171824 -1.232648 1.696449 36 8 0 -0.386073 -1.704362 2.515521 37 1 0 0.435582 -1.707152 3.021485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431013 0.000000 3 C 2.401586 1.362377 0.000000 4 C 2.840873 2.442767 1.397086 0.000000 5 C 4.230530 3.688442 2.411127 1.390672 0.000000 6 C 5.076837 4.180980 2.821217 2.437326 1.398488 7 C 6.522767 5.643955 4.285563 3.796266 2.520681 8 C 7.236461 6.548583 5.198787 4.413786 3.038256 9 C 8.662311 7.948206 6.594936 5.842608 4.466592 10 C 9.516005 8.643623 7.290399 6.744480 5.395417 11 C 10.873564 10.011187 8.658968 8.090574 6.730565 12 C 11.479630 10.745806 9.392658 8.662523 7.286191 13 C 10.821523 10.233193 8.900822 8.016845 6.662163 14 C 9.455556 8.897527 7.573384 6.654368 5.307772 15 H 9.074523 8.667872 7.393458 6.340758 5.067213 16 H 11.483610 10.989913 9.681067 8.714670 7.393202 17 N 12.899694 12.157424 10.804701 10.083605 8.707141 18 O 13.552251 12.905219 11.562095 10.741167 9.375037 19 O 13.559921 12.720210 11.368905 10.762110 9.391132 20 H 11.576346 10.629387 9.292202 8.839966 7.507279 21 H 9.207904 8.220094 6.890943 6.529430 5.250490 22 H 6.861549 6.374240 5.077001 4.060930 2.737189 23 H 7.153825 6.119857 4.803955 4.580038 3.431783 24 C 4.810351 3.619228 2.410027 2.777095 2.393841 25 C 3.660575 2.342782 1.398942 2.413688 2.773103 26 H 3.966429 2.537501 2.144385 3.390270 3.856305 27 H 5.759020 4.475361 3.388139 3.861088 3.378914 28 H 4.861328 4.562999 3.380486 2.126939 1.082816 29 H 2.547927 2.733778 2.162399 1.080753 2.137836 30 H 1.087212 2.018642 3.268564 3.901345 5.284820 31 H 1.092582 2.089563 2.726836 2.839782 4.168487 32 H 1.092599 2.090360 2.723439 2.820519 4.150030 33 O 7.113107 6.259833 5.007686 4.605752 3.537653 34 H 8.045428 7.179753 5.904157 5.470654 4.308253 35 H 7.186992 6.408741 5.192933 4.709028 3.673517 36 O 7.292985 6.522410 5.421361 5.061741 4.224921 37 H 8.243509 7.438113 6.335710 6.004386 5.110489 6 7 8 9 10 6 C 0.000000 7 C 1.465013 0.000000 8 C 2.511919 1.385030 0.000000 9 C 3.846599 2.499996 1.429050 0.000000 10 C 4.479149 3.021396 2.515724 1.423537 0.000000 11 C 5.850189 4.393575 3.766596 2.441649 1.373636 12 C 6.616255 5.199670 4.250324 2.821980 2.405719 13 C 6.237851 4.942387 3.736436 2.447457 2.794720 14 C 4.970330 3.768947 2.464771 1.423063 2.422848 15 H 5.017165 4.049434 2.664451 2.163194 3.407081 16 H 7.108130 5.884070 4.602852 3.428140 3.874891 17 N 8.022236 6.594513 5.671553 4.243098 3.695594 18 O 8.829987 7.447226 6.381401 4.987030 4.709334 19 O 8.563707 7.109070 6.373663 4.964352 4.093172 20 H 6.506198 5.062961 4.650530 3.424034 2.138342 21 H 4.135431 2.737389 2.766777 2.174798 1.082261 22 H 2.747622 2.132190 1.084603 2.133338 3.446471 23 H 2.142727 1.079581 2.122266 2.748624 2.736017 24 C 1.404226 2.476718 3.732118 4.930422 5.285156 25 C 2.433847 3.759535 4.913761 6.199508 6.647891 26 H 3.417665 4.627250 5.849197 7.065886 7.374948 27 H 2.151286 2.669945 4.001330 4.974295 5.034850 28 H 2.155760 2.761736 2.781766 4.139545 5.261654 29 H 3.405393 4.656960 5.064494 6.474169 7.500986 30 H 6.045897 7.505587 8.273450 9.695608 10.507616 31 H 5.134843 6.532391 7.202461 8.627825 9.512153 32 H 5.124533 6.516300 7.060175 8.466653 9.423820 33 O 2.749816 2.190979 2.968911 3.647683 3.763732 34 H 3.454637 2.521017 3.018597 3.299528 3.156898 35 H 3.078909 2.570960 2.290842 2.827767 3.537136 36 O 3.709708 3.435353 3.252840 3.726588 4.346689 37 H 4.487562 3.982294 3.686849 3.804754 4.220721 11 12 13 14 15 11 C 0.000000 12 C 1.403543 0.000000 13 C 2.432326 1.404335 0.000000 14 C 2.783611 2.399484 1.373230 0.000000 15 H 3.867392 3.380524 2.124201 1.083784 0.000000 16 H 3.408290 2.154075 1.080280 2.138698 2.455839 17 N 2.436348 1.421237 2.456273 3.704197 4.577371 18 O 3.566555 2.305528 2.758144 4.129258 4.789651 19 O 2.720138 2.304418 3.581082 4.703609 5.661883 20 H 1.080787 2.149157 3.405926 3.864201 4.947971 21 H 2.116928 3.379180 3.876835 3.413036 4.315460 22 H 4.573354 4.794925 3.984381 2.613355 2.351141 23 H 4.065537 5.101173 5.131735 4.150370 4.655728 24 C 6.635676 7.568045 7.357531 6.161860 6.307165 25 C 8.003087 8.894747 8.600218 7.351546 7.370184 26 H 8.700868 9.675502 9.477352 8.271955 8.352182 27 H 6.321323 7.392854 7.381828 6.308618 6.626461 28 H 6.520125 6.889694 6.108796 4.741819 4.342987 29 H 8.814154 9.262944 8.489519 7.116565 6.654670 30 H 11.869841 12.510488 11.876331 10.513900 10.143258 31 H 10.864315 11.441872 10.756399 9.388044 8.980718 32 H 10.751755 11.251891 10.501962 9.137681 8.669854 33 O 4.958203 5.880960 5.830283 4.848830 5.221140 34 H 4.217478 5.179942 5.285210 4.477246 5.009385 35 H 4.588836 5.044249 4.599680 3.546980 3.670601 36 O 5.288565 5.694498 5.260665 4.309362 4.371256 37 H 4.957509 5.316739 5.011202 4.279801 4.481091 16 17 18 19 20 16 H 0.000000 17 N 2.680393 0.000000 18 O 2.464361 1.242971 0.000000 19 O 3.919863 1.246720 2.166523 0.000000 20 H 4.292538 2.641107 3.879504 2.397085 0.000000 21 H 4.956916 4.552017 5.650656 4.727676 2.444160 22 H 4.661103 6.192998 6.732857 7.034801 5.537856 23 H 6.154164 6.423675 7.401296 6.761595 4.540680 24 C 8.282188 8.934106 9.833879 9.338545 7.131402 25 C 9.478861 10.273669 11.139040 10.707706 8.512410 26 H 10.387331 11.023824 11.940490 11.374489 9.116240 27 H 8.370056 8.695935 9.683651 8.964986 6.670394 28 H 6.738689 8.295620 8.853477 9.084374 7.392603 29 H 9.090057 10.676317 11.242554 11.434603 9.625582 30 H 12.546834 13.929238 14.599241 14.564868 12.542458 31 H 11.399577 12.861010 13.493478 13.540423 11.584700 32 H 11.095434 12.662857 13.242528 13.391261 11.516248 33 O 6.775960 7.157768 8.074414 7.511615 5.417501 34 H 6.253284 6.386351 7.340288 6.671970 4.606830 35 H 5.365932 6.346210 7.021314 6.994533 5.355363 36 O 5.947741 6.914942 7.544165 7.542505 5.997285 37 H 5.675662 6.423455 7.047256 6.997487 5.597548 21 22 23 24 25 21 H 0.000000 22 H 3.826021 0.000000 23 H 2.110333 3.074026 0.000000 24 C 4.705238 4.107587 2.600597 0.000000 25 C 6.088124 5.087355 3.982333 1.382933 0.000000 26 H 6.714117 6.106176 4.659646 2.151130 1.083250 27 H 4.288513 4.612328 2.331959 1.084022 2.133340 28 H 5.321363 2.144524 3.813094 3.385137 3.855650 29 H 7.388313 4.510822 5.528914 3.857653 3.401833 30 H 10.153393 7.928901 8.072119 5.624352 4.360603 31 H 9.230649 6.775483 7.231684 5.038214 4.023403 32 H 9.220686 6.577770 7.222924 5.041359 4.030835 33 O 3.273555 3.559723 2.321840 3.378961 4.479744 34 H 2.683752 3.748938 2.437385 4.112202 5.311391 35 H 3.675129 2.615271 2.843029 3.792097 4.794047 36 O 4.457202 3.471834 3.618666 4.201121 5.032965 37 H 4.398239 4.027870 3.987238 4.940005 5.849786 26 27 28 29 30 26 H 0.000000 27 H 2.469438 0.000000 28 H 4.938758 4.287848 0.000000 29 H 4.293362 4.941656 2.428246 0.000000 30 H 4.427686 6.493679 5.945501 3.628777 0.000000 31 H 4.450863 6.023902 4.668658 2.361224 1.780791 32 H 4.466878 6.032550 4.646740 2.331860 1.780034 33 O 5.221503 3.435149 3.721904 5.388960 8.050826 34 H 6.020581 4.005925 4.373494 6.242889 8.992596 35 H 5.561375 3.948698 3.762018 5.411824 8.122135 36 O 5.699856 4.335280 4.393017 5.730170 8.163677 37 H 6.452959 4.911864 5.232247 6.684363 9.099753 31 32 33 34 35 31 H 0.000000 32 H 1.786900 0.000000 33 O 6.848682 7.379617 0.000000 34 H 7.794161 8.270206 0.966298 0.000000 35 H 7.487195 6.834470 4.740031 4.879417 0.000000 36 O 7.718995 6.863499 5.618011 5.791140 0.969173 37 H 8.677063 7.816947 6.101415 6.137794 1.532911 36 37 36 O 0.000000 37 H 0.964948 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.983015 -0.908558 -0.676411 2 8 0 -6.286313 -0.067106 0.247907 3 6 0 -4.934924 0.055265 0.126075 4 6 0 -4.163267 -0.601602 -0.835652 5 6 0 -2.786177 -0.409795 -0.863943 6 6 0 -2.139775 0.429972 0.048594 7 6 0 -0.690399 0.643173 0.059534 8 6 0 0.221201 -0.262120 -0.457898 9 6 0 1.640898 -0.176444 -0.318962 10 6 0 2.305298 0.870360 0.380490 11 6 0 3.674308 0.909159 0.486247 12 6 0 4.453650 -0.097239 -0.105126 13 6 0 3.835147 -1.144177 -0.807644 14 6 0 2.465944 -1.175125 -0.908066 15 1 0 1.993985 -1.984665 -1.452572 16 1 0 4.441481 -1.913435 -1.263281 17 7 0 5.868780 -0.036887 0.011822 18 8 0 6.568218 -0.921559 -0.510787 19 8 0 6.390479 0.909781 0.633078 20 1 0 4.164745 1.712489 1.017501 21 1 0 1.727818 1.664345 0.835893 22 1 0 -0.136668 -1.051506 -1.109944 23 1 0 -0.355476 1.327813 0.824118 24 6 0 -2.939269 1.088432 0.996797 25 6 0 -4.309361 0.906280 1.043400 26 1 0 -4.914341 1.415095 1.784033 27 1 0 -2.469232 1.753368 1.712360 28 1 0 -2.214985 -0.927926 -1.624055 29 1 0 -4.619946 -1.257775 -1.562913 30 1 0 -8.030382 -0.859273 -0.388970 31 1 0 -6.867451 -0.547112 -1.700977 32 1 0 -6.634582 -1.941884 -0.608552 33 8 0 -0.735826 2.456939 -1.168706 34 1 0 0.202834 2.682002 -1.124037 35 1 0 -0.146353 -1.431179 1.477602 36 8 0 -0.380316 -2.011716 2.217557 37 1 0 0.425599 -2.078341 2.744041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9186887 0.0961587 0.0941273 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1529.2877004722 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.04D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.81D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999513 0.031130 0.001676 0.001540 Ang= 3.58 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= 26964012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1382 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 711. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2870 2409. Error on total polarization charges = 0.02488 SCF Done: E(RB3LYP) = -1012.42205618 A.U. after 15 cycles NFock= 15 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 0.000848362 0.000644673 0.000654118 2 8 -0.000804470 -0.000585197 -0.000616264 3 6 -0.000120210 -0.000255541 -0.000300806 4 6 -0.000119179 0.000152358 0.000016375 5 6 0.000088388 -0.000226525 0.000349698 6 6 -0.000542183 0.000174367 -0.001054316 7 6 0.001006874 0.000250580 -0.000699672 8 6 0.001647292 0.001245975 -0.000606425 9 6 -0.001699284 0.000267488 0.000102017 10 6 -0.000041672 -0.000176912 -0.000083688 11 6 -0.001234374 0.000311358 0.000282058 12 6 0.000094901 0.001304485 0.000874776 13 6 0.001169420 0.000327871 0.000281471 14 6 0.000006947 0.000082707 -0.000043511 15 1 0.000005144 0.000002103 -0.000032304 16 1 0.000305098 -0.000213796 -0.000088522 17 7 0.003857758 0.002198772 -0.000142339 18 8 -0.001818491 -0.004951025 -0.001833094 19 8 -0.002416203 0.001327712 0.000973985 20 1 -0.000297382 -0.000144879 -0.000080962 21 1 0.000327371 -0.000219474 -0.000072529 22 1 -0.000204015 -0.000366743 0.000735175 23 1 0.000037570 -0.000084004 0.000568221 24 6 0.000073204 -0.000313853 -0.000071101 25 6 0.000102955 -0.000058470 0.000256026 26 1 0.000005231 -0.000004481 0.000020582 27 1 -0.000103636 0.000154150 0.000053870 28 1 0.000004117 0.000136470 -0.000099002 29 1 -0.000032801 -0.000013889 0.000003253 30 1 0.000066028 0.000097289 -0.000009453 31 1 0.000083798 0.000012751 0.000036346 32 1 0.000022309 0.000078171 0.000053630 33 8 -0.000003524 0.000012801 0.000554292 34 1 -0.000335761 -0.000412356 -0.000409626 35 1 0.000248509 0.001230731 -0.003117412 36 8 0.000158738 -0.001877995 0.003894830 37 1 -0.000386830 -0.000107670 -0.000349695 ------------------------------------------------------------------- Cartesian Forces: Max 0.004951025 RMS 0.001004455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005688594 RMS 0.000854328 Search for a saddle point. Step number 101 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 100 101 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05835 0.00004 0.00055 0.00184 0.00238 Eigenvalues --- 0.00394 0.00530 0.00593 0.00825 0.01042 Eigenvalues --- 0.01160 0.01275 0.01431 0.01524 0.01614 Eigenvalues --- 0.01708 0.01720 0.01734 0.01822 0.01950 Eigenvalues --- 0.02040 0.02112 0.02209 0.02256 0.02350 Eigenvalues --- 0.02443 0.02551 0.02650 0.02686 0.02710 Eigenvalues --- 0.02726 0.02884 0.03717 0.04593 0.06196 Eigenvalues --- 0.07022 0.07605 0.08411 0.08495 0.10057 Eigenvalues --- 0.10398 0.10462 0.10570 0.10823 0.11113 Eigenvalues --- 0.11259 0.11578 0.11785 0.11929 0.12600 Eigenvalues --- 0.12962 0.14064 0.14846 0.15421 0.15643 Eigenvalues --- 0.16305 0.16761 0.17097 0.17287 0.18028 Eigenvalues --- 0.18844 0.19278 0.19352 0.19844 0.21770 Eigenvalues --- 0.23072 0.23900 0.26555 0.27716 0.27887 Eigenvalues --- 0.29125 0.29807 0.30129 0.32130 0.33044 Eigenvalues --- 0.33202 0.33483 0.33765 0.33866 0.33987 Eigenvalues --- 0.34660 0.34733 0.34843 0.35147 0.35212 Eigenvalues --- 0.35766 0.35989 0.36048 0.36646 0.37942 Eigenvalues --- 0.39067 0.39638 0.41074 0.41542 0.42615 Eigenvalues --- 0.42975 0.43163 0.43499 0.43774 0.45030 Eigenvalues --- 0.45880 0.47470 0.48167 0.48767 0.54426 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84814 -0.19212 -0.18201 0.14168 0.12661 D36 R14 D38 D23 D24 1 0.12492 -0.11766 -0.10837 -0.10806 0.10722 RFO step: Lambda0=2.724176377D-05 Lambda=-9.02054637D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05499320 RMS(Int)= 0.00255470 Iteration 2 RMS(Cart)= 0.00304399 RMS(Int)= 0.00010419 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00010403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70422 -0.00147 0.00000 -0.00548 -0.00548 2.69874 R2 2.05453 -0.00006 0.00000 -0.00002 -0.00002 2.05451 R3 2.06468 -0.00003 0.00000 0.00002 0.00002 2.06470 R4 2.06471 -0.00006 0.00000 0.00012 0.00012 2.06483 R5 2.57452 -0.00022 0.00000 -0.00010 -0.00010 2.57442 R6 2.64011 -0.00014 0.00000 0.00005 0.00005 2.64016 R7 2.64362 0.00002 0.00000 -0.00006 -0.00006 2.64355 R8 2.62799 0.00004 0.00000 -0.00023 -0.00023 2.62776 R9 2.04233 0.00002 0.00000 -0.00003 -0.00003 2.04230 R10 2.64276 -0.00011 0.00000 0.00009 0.00009 2.64285 R11 2.04622 -0.00001 0.00000 0.00000 0.00000 2.04623 R12 2.76847 0.00039 0.00000 0.00001 0.00001 2.76848 R13 2.65360 -0.00004 0.00000 -0.00014 -0.00013 2.65347 R14 2.61733 -0.00057 0.00000 -0.00559 -0.00559 2.61174 R15 2.04011 0.00029 0.00000 0.00023 0.00023 2.04034 R16 4.14035 -0.00038 0.00000 0.03541 0.03541 4.17576 R17 2.70051 -0.00172 0.00000 -0.00357 -0.00357 2.69695 R18 2.04960 0.00001 0.00000 0.00042 0.00042 2.05002 R19 4.32906 0.00069 0.00000 0.02080 0.02080 4.34986 R20 2.69010 -0.00007 0.00000 -0.00117 -0.00117 2.68893 R21 2.68920 -0.00016 0.00000 -0.00121 -0.00121 2.68799 R22 2.59580 -0.00009 0.00000 0.00040 0.00040 2.59619 R23 2.04518 -0.00037 0.00000 -0.00103 -0.00103 2.04415 R24 2.65231 0.00076 0.00000 0.00025 0.00025 2.65257 R25 2.04239 -0.00029 0.00000 -0.00051 -0.00051 2.04188 R26 2.65381 -0.00095 0.00000 -0.00163 -0.00163 2.65218 R27 2.68575 -0.00048 0.00000 0.00413 0.00413 2.68988 R28 2.59503 -0.00023 0.00000 0.00009 0.00009 2.59512 R29 2.04143 0.00036 0.00000 0.00040 0.00040 2.04184 R30 2.04806 0.00001 0.00000 0.00000 0.00000 2.04806 R31 2.34887 0.00343 0.00000 0.00530 0.00530 2.35417 R32 2.35596 0.00039 0.00000 -0.00293 -0.00293 2.35302 R33 2.61336 -0.00009 0.00000 -0.00001 -0.00001 2.61336 R34 2.04850 0.00009 0.00000 0.00021 0.00021 2.04872 R35 2.04705 0.00001 0.00000 -0.00000 -0.00000 2.04704 R36 1.82604 -0.00041 0.00000 -0.00132 -0.00132 1.82472 R37 1.83147 0.00402 0.00000 0.00690 0.00690 1.83837 R38 1.82349 -0.00051 0.00000 -0.00112 -0.00112 1.82237 A1 1.84584 -0.00008 0.00000 0.00047 0.00047 1.84631 A2 1.93873 -0.00007 0.00000 0.00122 0.00122 1.93995 A3 1.93985 -0.00009 0.00000 -0.00055 -0.00055 1.93931 A4 1.91221 0.00007 0.00000 -0.00117 -0.00117 1.91104 A5 1.91099 0.00010 0.00000 0.00049 0.00049 1.91148 A6 1.91493 0.00006 0.00000 -0.00046 -0.00046 1.91447 A7 2.06916 -0.00082 0.00000 -0.00214 -0.00214 2.06701 A8 2.17391 -0.00007 0.00000 -0.00009 -0.00009 2.17382 A9 2.02591 0.00005 0.00000 -0.00002 -0.00002 2.02589 A10 2.08337 0.00003 0.00000 0.00011 0.00011 2.08348 A11 2.08989 0.00000 0.00000 -0.00009 -0.00009 2.08980 A12 2.11215 -0.00003 0.00000 0.00007 0.00007 2.11222 A13 2.08114 0.00003 0.00000 0.00002 0.00002 2.08116 A14 2.12615 -0.00001 0.00000 0.00008 0.00008 2.12624 A15 2.06081 0.00004 0.00000 -0.00027 -0.00027 2.06054 A16 2.09620 -0.00004 0.00000 0.00016 0.00015 2.09636 A17 2.15261 0.00006 0.00000 -0.00021 -0.00022 2.15239 A18 2.04769 -0.00002 0.00000 -0.00002 -0.00003 2.04767 A19 2.08287 -0.00004 0.00000 0.00020 0.00019 2.08306 A20 2.15705 -0.00016 0.00000 0.00100 0.00097 2.15802 A21 1.98723 0.00021 0.00000 0.00100 0.00097 1.98820 A22 1.66672 -0.00053 0.00000 -0.00177 -0.00177 1.66495 A23 2.06565 -0.00005 0.00000 0.00305 0.00302 2.06867 A24 1.92337 0.00033 0.00000 -0.00651 -0.00651 1.91686 A25 1.44896 0.00029 0.00000 -0.00372 -0.00371 1.44525 A26 2.18752 0.00026 0.00000 0.00182 0.00193 2.18945 A27 2.07504 -0.00029 0.00000 -0.00120 -0.00086 2.07418 A28 1.48300 0.00111 0.00000 0.04933 0.04927 1.53227 A29 2.01515 0.00005 0.00000 0.00121 0.00061 2.01576 A30 1.67885 -0.00083 0.00000 -0.00334 -0.00345 1.67541 A31 1.65447 -0.00050 0.00000 -0.06760 -0.06767 1.58681 A32 2.15979 0.00064 0.00000 0.00112 0.00112 2.16091 A33 2.08708 -0.00057 0.00000 -0.00093 -0.00093 2.08615 A34 2.03630 -0.00006 0.00000 -0.00017 -0.00017 2.03612 A35 2.12205 0.00010 0.00000 0.00136 0.00136 2.12340 A36 2.09116 0.00012 0.00000 0.00074 0.00074 2.09190 A37 2.06994 -0.00022 0.00000 -0.00207 -0.00208 2.06786 A38 2.09521 -0.00034 0.00000 -0.00153 -0.00153 2.09367 A39 2.10725 -0.00002 0.00000 -0.00186 -0.00186 2.10539 A40 2.08071 0.00036 0.00000 0.00339 0.00339 2.08411 A41 2.09530 0.00009 0.00000 -0.00005 -0.00005 2.09524 A42 2.08032 0.00400 0.00000 0.01597 0.01597 2.09629 A43 2.10755 -0.00409 0.00000 -0.01591 -0.01591 2.09164 A44 2.08577 0.00016 0.00000 0.00120 0.00120 2.08697 A45 2.08824 -0.00021 0.00000 -0.00170 -0.00170 2.08655 A46 2.10917 0.00005 0.00000 0.00050 0.00050 2.10967 A47 2.13173 0.00005 0.00000 -0.00082 -0.00082 2.13091 A48 2.07112 -0.00002 0.00000 0.00028 0.00028 2.07140 A49 2.08033 -0.00004 0.00000 0.00054 0.00054 2.08087 A50 2.08918 -0.00461 0.00000 -0.01401 -0.01403 2.07515 A51 2.08278 -0.00107 0.00000 -0.00544 -0.00545 2.07733 A52 2.11121 0.00569 0.00000 0.01950 0.01949 2.13070 A53 2.12358 0.00005 0.00000 0.00005 0.00005 2.12363 A54 2.07886 0.00013 0.00000 0.00097 0.00097 2.07984 A55 2.08074 -0.00018 0.00000 -0.00102 -0.00102 2.07972 A56 2.09560 -0.00005 0.00000 -0.00008 -0.00009 2.09552 A57 2.07639 0.00004 0.00000 0.00010 0.00010 2.07650 A58 2.11119 0.00002 0.00000 -0.00002 -0.00002 2.11117 A59 1.71809 0.00007 0.00000 -0.01598 -0.01598 1.70210 A60 1.83000 -0.00006 0.00000 -0.00386 -0.00386 1.82613 A61 3.04621 0.00130 0.00000 0.08668 0.08668 3.13289 A62 3.03163 -0.00001 0.00000 0.03403 0.03400 3.06564 D1 3.13558 0.00011 0.00000 0.00943 0.00943 -3.13818 D2 -1.07428 0.00011 0.00000 0.00896 0.00896 -1.06532 D3 1.06314 0.00008 0.00000 0.00885 0.00885 1.07198 D4 -0.01575 0.00020 0.00000 0.01984 0.01984 0.00409 D5 3.12512 0.00018 0.00000 0.01832 0.01832 -3.13975 D6 -3.13460 -0.00005 0.00000 -0.00390 -0.00390 -3.13850 D7 0.00925 -0.00003 0.00000 -0.00400 -0.00400 0.00525 D8 0.00774 -0.00003 0.00000 -0.00232 -0.00232 0.00542 D9 -3.13160 -0.00001 0.00000 -0.00243 -0.00243 -3.13403 D10 3.13860 0.00009 0.00000 0.00463 0.00463 -3.13996 D11 -0.00315 0.00003 0.00000 0.00317 0.00317 0.00002 D12 -0.00368 0.00007 0.00000 0.00319 0.00319 -0.00049 D13 3.13776 0.00001 0.00000 0.00173 0.00173 3.13949 D14 -0.00104 -0.00005 0.00000 -0.00128 -0.00128 -0.00232 D15 -3.13588 0.00008 0.00000 0.00348 0.00348 -3.13241 D16 3.13834 -0.00007 0.00000 -0.00118 -0.00118 3.13716 D17 0.00349 0.00005 0.00000 0.00358 0.00358 0.00708 D18 3.12795 0.00001 0.00000 -0.00413 -0.00413 3.12382 D19 -0.00943 0.00009 0.00000 0.00389 0.00389 -0.00554 D20 -0.02053 -0.00012 0.00000 -0.00899 -0.00899 -0.02951 D21 3.12528 -0.00004 0.00000 -0.00097 -0.00097 3.12431 D22 -0.41787 0.00005 0.00000 0.01467 0.01467 -0.40321 D23 3.13369 0.00006 0.00000 0.00052 0.00052 3.13421 D24 1.65397 -0.00003 0.00000 0.00530 0.00530 1.65927 D25 2.71943 -0.00004 0.00000 0.00649 0.00649 2.72592 D26 -0.01219 -0.00002 0.00000 -0.00766 -0.00766 -0.01985 D27 -1.49191 -0.00011 0.00000 -0.00287 -0.00288 -1.49479 D28 0.01361 -0.00005 0.00000 -0.00301 -0.00301 0.01060 D29 -3.13201 -0.00000 0.00000 -0.00154 -0.00154 -3.13355 D30 -3.12395 0.00003 0.00000 0.00469 0.00469 -3.11926 D31 0.01362 0.00007 0.00000 0.00615 0.00615 0.01977 D32 -2.99555 -0.00008 0.00000 -0.00351 -0.00354 -2.99910 D33 0.26368 -0.00028 0.00000 -0.02312 -0.02312 0.24056 D34 -1.35439 -0.00033 0.00000 0.02708 0.02709 -1.32730 D35 -0.28104 -0.00005 0.00000 0.01076 0.01074 -0.27030 D36 2.97819 -0.00025 0.00000 -0.00885 -0.00883 2.96936 D37 1.36013 -0.00030 0.00000 0.04135 0.04138 1.40150 D38 1.34119 0.00046 0.00000 0.00385 0.00382 1.34500 D39 -1.68277 0.00026 0.00000 -0.01576 -0.01576 -1.69852 D40 2.98235 0.00021 0.00000 0.03444 0.03445 3.01680 D41 3.05833 0.00053 0.00000 0.18329 0.18328 -3.04157 D42 -0.97555 0.00019 0.00000 0.18072 0.18072 -0.79483 D43 1.07861 0.00025 0.00000 0.18231 0.18232 1.26093 D44 -0.00109 0.00031 0.00000 -0.00376 -0.00377 -0.00486 D45 -3.13647 0.00018 0.00000 -0.00760 -0.00761 3.13911 D46 3.02645 0.00048 0.00000 0.01511 0.01513 3.04157 D47 -0.10894 0.00036 0.00000 0.01127 0.01129 -0.09764 D48 -1.54067 -0.00049 0.00000 -0.06218 -0.06219 -1.60286 D49 1.60713 -0.00061 0.00000 -0.06601 -0.06602 1.54110 D50 -2.02969 -0.00030 0.00000 -0.07210 -0.07233 -2.10202 D51 0.15357 0.00011 0.00000 -0.06403 -0.06475 0.08882 D52 2.18003 -0.00004 0.00000 -0.07426 -0.07331 2.10672 D53 -3.14116 -0.00016 0.00000 -0.00815 -0.00816 3.13387 D54 -0.00937 -0.00009 0.00000 -0.00543 -0.00543 -0.01480 D55 -0.00561 -0.00004 0.00000 -0.00442 -0.00443 -0.01003 D56 3.12617 0.00002 0.00000 -0.00170 -0.00170 3.12448 D57 3.14119 0.00016 0.00000 0.00766 0.00766 -3.13434 D58 -0.00060 0.00010 0.00000 0.00546 0.00545 0.00485 D59 0.00538 0.00005 0.00000 0.00409 0.00409 0.00947 D60 -3.13642 -0.00001 0.00000 0.00188 0.00188 -3.13453 D61 0.00218 0.00002 0.00000 0.00193 0.00193 0.00411 D62 3.13763 0.00003 0.00000 0.00209 0.00209 3.13972 D63 -3.12972 -0.00004 0.00000 -0.00077 -0.00077 -3.13050 D64 0.00573 -0.00004 0.00000 -0.00061 -0.00061 0.00512 D65 0.00179 -0.00000 0.00000 0.00112 0.00112 0.00291 D66 3.13806 0.00001 0.00000 0.00192 0.00193 3.13998 D67 -3.13376 -0.00000 0.00000 0.00098 0.00098 -3.13278 D68 0.00251 0.00001 0.00000 0.00178 0.00179 0.00430 D69 -0.00203 0.00000 0.00000 -0.00146 -0.00146 -0.00349 D70 3.13777 0.00002 0.00000 -0.00053 -0.00053 3.13723 D71 -3.13822 -0.00004 0.00000 -0.00237 -0.00236 -3.14058 D72 0.00158 -0.00002 0.00000 -0.00144 -0.00144 0.00015 D73 -3.13880 -0.00044 0.00000 -0.00523 -0.00523 3.13915 D74 -0.00385 0.00038 0.00000 0.00348 0.00348 -0.00037 D75 -0.00257 -0.00041 0.00000 -0.00437 -0.00437 -0.00695 D76 3.13238 0.00041 0.00000 0.00434 0.00433 3.13671 D77 -0.00168 -0.00003 0.00000 -0.00125 -0.00125 -0.00293 D78 3.14012 0.00003 0.00000 0.00097 0.00097 3.14108 D79 -3.14146 -0.00004 0.00000 -0.00219 -0.00219 3.13954 D80 0.00034 0.00002 0.00000 0.00003 0.00003 0.00037 D81 -0.00726 -0.00003 0.00000 -0.00048 -0.00048 -0.00774 D82 3.13449 0.00003 0.00000 0.00101 0.00101 3.13550 D83 3.13836 -0.00008 0.00000 -0.00195 -0.00195 3.13641 D84 -0.00308 -0.00001 0.00000 -0.00046 -0.00046 -0.00354 Item Value Threshold Converged? Maximum Force 0.005689 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.280224 0.001800 NO RMS Displacement 0.055250 0.001200 NO Predicted change in Energy=-5.044650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.066542 -0.939628 -0.285781 2 8 0 -6.347161 0.035272 0.470242 3 6 0 -4.998750 0.124253 0.297643 4 6 0 -4.257646 -0.673405 -0.577816 5 6 0 -2.881265 -0.499271 -0.672044 6 6 0 -2.205725 0.461260 0.087513 7 6 0 -0.755119 0.658100 0.030319 8 6 0 0.134155 -0.316119 -0.382246 9 6 0 1.556133 -0.227515 -0.299057 10 6 0 2.250001 0.899218 0.224122 11 6 0 3.621752 0.933837 0.291608 12 6 0 4.373928 -0.158959 -0.167020 13 6 0 3.725802 -1.285114 -0.697527 14 6 0 2.354200 -1.310872 -0.760261 15 1 0 1.859588 -2.183160 -1.171431 16 1 0 4.312845 -2.120116 -1.051955 17 7 0 5.795402 -0.125686 -0.100417 18 8 0 6.440512 -1.109010 -0.511343 19 8 0 6.354751 0.883232 0.368257 20 1 0 4.131646 1.798930 0.690525 21 1 0 1.694465 1.758659 0.574623 22 1 0 -0.250011 -1.193363 -0.891859 23 1 0 -0.394552 1.445823 0.674708 24 6 0 -2.974609 1.256435 0.952478 25 6 0 -4.343409 1.093846 1.064040 26 1 0 -4.924607 1.710045 1.739268 27 1 0 -2.482416 2.015584 1.549794 28 1 0 -2.334828 -1.126189 -1.365495 29 1 0 -4.737583 -1.425687 -1.187514 30 1 0 -8.108234 -0.830191 0.005604 31 1 0 -6.967076 -0.758535 -1.358658 32 1 0 -6.725731 -1.950624 -0.049893 33 8 0 -0.825285 2.288367 -1.459702 34 1 0 0.126818 2.379605 -1.592203 35 1 0 -0.163677 -1.328516 1.663446 36 8 0 -0.291912 -1.820935 2.492584 37 1 0 0.583870 -1.852493 2.895070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428113 0.000000 3 C 2.397497 1.362322 0.000000 4 C 2.836557 2.442688 1.397112 0.000000 5 C 4.226069 3.688223 2.410979 1.390549 0.000000 6 C 5.072414 4.180843 2.821120 2.437316 1.398536 7 C 6.518183 5.643792 4.285424 3.796107 2.520579 8 C 7.228285 6.546577 5.196430 4.410648 3.034845 9 C 8.652041 7.944995 6.591380 5.837512 4.461331 10 C 9.509960 8.643968 7.290430 6.742827 5.393401 11 C 10.866594 10.010922 8.658436 8.088512 6.728421 12 C 11.467689 10.741768 9.388461 8.656643 7.280706 13 C 10.805720 10.226030 8.893508 8.007743 6.653685 14 C 9.439986 8.890440 7.566017 6.645010 5.298733 15 H 9.055746 8.658364 7.383707 6.328687 5.055744 16 H 11.466081 10.981735 9.672869 8.704659 7.384218 17 N 12.889006 12.157031 10.804381 10.079270 8.703498 18 O 13.509999 12.876237 11.533954 10.707228 9.343079 19 O 13.560298 12.730593 11.379060 10.767596 9.396676 20 H 11.569455 10.628472 9.291019 8.837497 7.504615 21 H 9.207404 8.224884 6.895442 6.532279 5.252593 22 H 6.848125 6.367112 5.069670 4.053408 2.730125 23 H 7.150410 6.120867 4.804931 4.580768 3.432327 24 C 4.806235 3.619102 2.409936 2.777097 2.393802 25 C 3.656841 2.342691 1.398909 2.413757 2.773063 26 H 3.963518 2.537510 2.144415 3.390362 3.856262 27 H 5.754722 4.474743 3.387765 3.861195 3.379370 28 H 4.856923 4.562646 3.380253 2.126659 1.082817 29 H 2.544293 2.733733 2.162455 1.080740 2.137726 30 H 1.087200 2.016505 3.265753 3.897691 5.281091 31 H 1.092590 2.087893 2.719735 2.820988 4.151206 32 H 1.092661 2.087495 2.721830 2.828681 4.156130 33 O 7.123997 6.268352 5.018910 4.618541 3.552237 34 H 8.029226 7.187627 5.910125 5.438141 4.264174 35 H 7.183332 6.443534 5.230094 4.713067 3.677967 36 O 7.375068 6.648415 5.545795 5.145019 4.297256 37 H 8.335463 7.581731 6.466822 6.073834 5.153898 6 7 8 9 10 6 C 0.000000 7 C 1.465017 0.000000 8 C 2.509986 1.382071 0.000000 9 C 3.843881 2.496936 1.427163 0.000000 10 C 4.479281 3.021001 2.514266 1.422918 0.000000 11 C 5.850168 4.393324 3.765607 2.442213 1.373846 12 C 6.613719 5.197465 4.248140 2.821719 2.404952 13 C 6.232906 4.938065 3.733400 2.446376 2.792620 14 C 4.965087 3.764270 2.461916 1.422421 2.421645 15 H 5.010456 4.043965 2.661912 2.162792 3.406031 16 H 7.103072 5.879971 4.600474 3.427572 3.872993 17 N 8.024828 6.598541 5.671456 4.245142 3.704811 18 O 8.808052 7.429211 6.357317 4.967822 4.704707 19 O 8.575466 7.121456 6.379460 4.970493 4.107310 20 H 6.505018 5.061407 4.648033 3.423305 2.137195 21 H 4.139082 2.740065 2.766744 2.174245 1.081717 22 H 2.742584 2.129193 1.084825 2.132237 3.445920 23 H 2.143480 1.079700 2.121585 2.748354 2.737785 24 C 1.404154 2.476796 3.730795 4.929105 5.287216 25 C 2.433817 3.759558 4.912059 6.197469 6.649541 26 H 3.417613 4.627281 5.847841 7.064624 7.377541 27 H 2.151916 2.671165 4.002007 4.975904 5.039787 28 H 2.155898 2.761786 2.778285 4.133338 5.258309 29 H 3.405373 4.656748 5.060971 6.468062 7.498281 30 H 6.042696 7.502261 8.267507 9.687932 10.503887 31 H 5.123454 6.521083 7.181685 8.605221 9.497781 32 H 5.125088 6.516140 7.059753 8.462888 9.421277 33 O 2.763659 2.209719 2.977379 3.653480 3.771258 34 H 3.455756 2.524672 2.954823 3.242259 3.162039 35 H 3.139558 2.638854 2.301849 2.832203 3.586126 36 O 3.828245 3.524617 3.272713 3.707764 4.359641 37 H 4.584503 4.037669 3.647395 3.713260 4.181133 11 12 13 14 15 11 C 0.000000 12 C 1.403677 0.000000 13 C 2.431657 1.403471 0.000000 14 C 2.784211 2.399612 1.373277 0.000000 15 H 3.867994 3.380553 2.124577 1.083785 0.000000 16 H 3.407257 2.152436 1.080494 2.139217 2.456973 17 N 2.449700 1.423423 2.446234 3.698910 4.568469 18 O 3.572584 2.300418 2.726780 4.098860 4.751250 19 O 2.734542 2.301379 3.570573 4.700218 5.655077 20 H 1.080516 2.151142 3.406277 3.864578 4.948351 21 H 2.115388 3.377398 3.874177 3.411625 4.314384 22 H 4.573414 4.793348 3.981616 2.610180 2.346969 23 H 4.066890 5.101199 5.130142 4.148993 4.653912 24 C 6.637228 7.566875 7.353740 6.157982 6.301687 25 C 8.004126 8.892524 8.595041 7.346340 7.362966 26 H 8.702785 9.674185 9.473042 8.267685 8.345928 27 H 6.325668 7.394966 7.381533 6.308289 6.624765 28 H 6.516942 6.883261 6.099399 4.731533 4.329893 29 H 8.810994 9.255572 8.478722 7.105569 6.640533 30 H 11.865334 12.501388 11.863632 10.501435 10.127853 31 H 10.849460 11.419188 10.726230 9.356781 8.942852 32 H 10.747425 11.243941 10.492706 9.130118 8.661387 33 O 4.967693 5.890012 5.836358 4.853130 5.223620 34 H 4.225346 5.149116 5.213760 4.390100 4.898813 35 H 4.618404 5.030738 4.550178 3.494907 3.586160 36 O 5.267810 5.621896 5.158094 4.224106 4.264406 37 H 4.875487 5.158390 4.806289 4.097423 4.274720 16 17 18 19 20 16 H 0.000000 17 N 2.661044 0.000000 18 O 2.416933 1.245774 0.000000 19 O 3.899549 1.245167 2.179467 0.000000 20 H 4.292784 2.664173 3.902750 2.425810 0.000000 21 H 4.954449 4.563346 5.650470 4.746285 2.440268 22 H 4.658771 6.189777 6.701865 7.037259 5.536847 23 H 6.152794 6.433195 7.392698 6.779639 4.539979 24 C 8.278033 8.940467 9.817464 9.355081 7.131745 25 C 9.472999 10.278069 11.118784 10.722830 8.512533 26 H 10.382272 11.030546 11.923852 11.392419 9.117208 27 H 8.369509 8.708071 9.676260 8.987422 6.673162 28 H 6.728874 8.288672 8.816828 9.085838 7.389102 29 H 9.078042 10.668437 11.203003 11.436406 9.622287 30 H 12.532579 13.921878 14.560597 14.568640 12.537786 31 H 11.365940 12.839958 13.438906 13.533244 11.572442 32 H 11.085261 12.653527 13.201182 13.390467 11.510431 33 O 6.782430 7.176964 8.076717 7.541138 5.425329 34 H 6.169455 6.374540 7.293930 6.698483 4.646147 35 H 5.295213 6.329980 6.956522 7.004231 5.401602 36 O 5.818681 6.830294 7.406480 7.483542 5.993221 37 H 5.436532 6.254189 6.815914 6.868191 5.547939 21 22 23 24 25 21 H 0.000000 22 H 3.827008 0.000000 23 H 2.114681 3.072512 0.000000 24 C 4.711184 4.102015 2.601868 0.000000 25 C 6.094048 5.080628 3.983583 1.382930 0.000000 26 H 6.720928 6.099546 4.660955 2.151115 1.083248 27 H 4.296894 4.608975 2.334433 1.084135 2.132804 28 H 5.321805 2.138997 3.813442 3.385146 3.855592 29 H 7.390292 4.503298 5.529498 3.857644 3.401898 30 H 10.154744 7.917639 8.070243 5.621805 4.358453 31 H 9.224757 6.747292 7.224392 5.034009 4.022985 32 H 9.222175 6.573988 7.221130 5.035960 4.023071 33 O 3.281495 3.574330 2.334763 3.391621 4.491475 34 H 2.745583 3.660407 2.506523 4.166025 5.356466 35 H 3.764158 2.560333 2.954296 3.884429 4.867986 36 O 4.520814 3.442391 3.739908 4.363369 5.191465 37 H 4.433770 3.933274 4.094656 5.108999 6.025916 26 27 28 29 30 26 H 0.000000 27 H 2.468512 0.000000 28 H 4.938697 4.288523 0.000000 29 H 4.293465 4.941758 2.427881 0.000000 30 H 4.426496 6.490978 5.941359 3.624836 0.000000 31 H 4.456760 6.022210 4.646820 2.333457 1.780052 32 H 4.454845 6.024577 4.657310 2.349995 1.780383 33 O 5.231855 3.446383 3.734540 5.401329 8.056915 34 H 6.088013 4.100336 4.289719 6.189217 8.981752 35 H 5.648456 4.070931 3.732199 5.390550 8.130975 36 O 5.873429 4.517304 4.420514 5.784749 8.262054 37 H 6.661146 5.116043 5.215240 6.720678 9.216658 31 32 33 34 35 31 H 0.000000 32 H 1.786670 0.000000 33 O 6.856779 7.400802 0.000000 34 H 7.760528 8.251487 0.965599 0.000000 35 H 7.466206 6.810514 4.824275 4.943056 0.000000 36 O 7.779368 6.919179 5.726379 5.874125 0.972825 37 H 8.735430 7.881161 6.172235 6.185076 1.533061 36 37 36 O 0.000000 37 H 0.964357 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977552 -0.910057 -0.682823 2 8 0 -6.291468 -0.077195 0.252664 3 6 0 -4.940168 0.051540 0.137172 4 6 0 -4.165504 -0.574126 -0.842808 5 6 0 -2.789459 -0.375091 -0.865453 6 6 0 -2.147105 0.442654 0.069736 7 6 0 -0.698160 0.658141 0.089647 8 6 0 0.214446 -0.221377 -0.461460 9 6 0 1.632403 -0.137307 -0.323180 10 6 0 2.297281 0.885681 0.409029 11 6 0 3.666155 0.918957 0.520954 12 6 0 4.444500 -0.070314 -0.100200 13 6 0 3.825534 -1.091079 -0.838203 14 6 0 2.456566 -1.116464 -0.943895 15 1 0 1.984543 -1.907017 -1.515569 16 1 0 4.432675 -1.846179 -1.316399 17 7 0 5.863118 -0.037808 0.012051 18 8 0 6.531742 -0.928541 -0.546060 19 8 0 6.396530 0.877679 0.666112 20 1 0 4.153876 1.704699 1.079749 21 1 0 1.721421 1.665783 0.888548 22 1 0 -0.144467 -0.998645 -1.127705 23 1 0 -0.365301 1.323440 0.872166 24 6 0 -2.949223 1.067493 1.038153 25 6 0 -4.318306 0.876842 1.080098 26 1 0 -4.925397 1.360294 1.835836 27 1 0 -2.483159 1.713982 1.773125 28 1 0 -2.216485 -0.866177 -1.642001 29 1 0 -4.619073 -1.211582 -1.588410 30 1 0 -8.028036 -0.861835 -0.406851 31 1 0 -6.851618 -0.542712 -1.704073 32 1 0 -6.630131 -1.943983 -0.617993 33 8 0 -0.749350 2.523962 -1.093125 34 1 0 0.204710 2.644692 -1.180159 35 1 0 -0.125157 -1.579405 1.365816 36 8 0 -0.269254 -2.210695 2.091831 37 1 0 0.595719 -2.305344 2.507581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9056530 0.0964258 0.0940474 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1528.3393978648 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.06D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.55D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999756 -0.022037 -0.000938 -0.000847 Ang= -2.53 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= 26892108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2496 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 2383 1213. Error on total polarization charges = 0.02505 SCF Done: E(RB3LYP) = -1012.42255278 A.U. after 14 cycles NFock= 14 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 -0.000145861 -0.000100478 -0.000080092 2 8 0.000123493 0.000156191 0.000061001 3 6 0.000029197 0.000043764 0.000074730 4 6 0.000019436 0.000028086 0.000064199 5 6 -0.000245021 -0.000039097 -0.000044237 6 6 -0.000069768 -0.000309346 -0.000397891 7 6 -0.000362061 0.000540382 -0.000085294 8 6 0.000154101 -0.000129407 -0.000347080 9 6 0.000275773 0.000024612 0.000253143 10 6 0.000049638 -0.000023171 0.000047853 11 6 0.000271565 -0.000100786 -0.000042207 12 6 0.000162289 -0.000292830 -0.000176621 13 6 -0.000130823 -0.000033396 -0.000019217 14 6 -0.000032984 0.000010780 -0.000005748 15 1 -0.000011181 -0.000012936 -0.000016391 16 1 -0.000046758 0.000042138 -0.000000558 17 7 -0.001036247 -0.000338687 0.000019501 18 8 0.000368996 0.001148941 0.000433315 19 8 0.000494941 -0.000515821 -0.000270839 20 1 0.000068330 0.000033679 0.000023636 21 1 -0.000044467 0.000013441 -0.000018202 22 1 -0.000018405 -0.000016388 0.000122308 23 1 0.000121932 -0.000002650 0.000040528 24 6 0.000120891 0.000147799 -0.000027684 25 6 -0.000048579 -0.000014859 -0.000014728 26 1 0.000002786 -0.000005229 0.000006568 27 1 -0.000002154 0.000026096 0.000041443 28 1 0.000010542 0.000066695 0.000003439 29 1 0.000002884 0.000003418 -0.000004227 30 1 -0.000017125 -0.000040965 0.000001719 31 1 -0.000029011 0.000007559 -0.000011365 32 1 0.000008142 -0.000027369 -0.000033374 33 8 -0.000223261 0.000024926 0.000484746 34 1 0.000127993 -0.000138829 -0.000277472 35 1 -0.000107031 -0.000002725 0.000173539 36 8 0.000020117 -0.000093210 -0.000003808 37 1 0.000137693 -0.000080329 0.000025370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148941 RMS 0.000220421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001295158 RMS 0.000198026 Search for a saddle point. Step number 102 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 86 88 91 94 95 98 100 101 102 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05813 -0.00037 0.00013 0.00185 0.00238 Eigenvalues --- 0.00397 0.00531 0.00592 0.00829 0.01049 Eigenvalues --- 0.01168 0.01267 0.01431 0.01524 0.01613 Eigenvalues --- 0.01708 0.01720 0.01732 0.01815 0.01944 Eigenvalues --- 0.02039 0.02112 0.02210 0.02254 0.02349 Eigenvalues --- 0.02443 0.02550 0.02649 0.02686 0.02710 Eigenvalues --- 0.02727 0.02884 0.03719 0.04588 0.06181 Eigenvalues --- 0.06880 0.07483 0.08412 0.08495 0.09777 Eigenvalues --- 0.10383 0.10403 0.10483 0.10817 0.11113 Eigenvalues --- 0.11257 0.11577 0.11786 0.11922 0.12599 Eigenvalues --- 0.12931 0.14067 0.14825 0.15481 0.15646 Eigenvalues --- 0.16308 0.16761 0.17099 0.17332 0.18029 Eigenvalues --- 0.18844 0.19296 0.19357 0.19843 0.21859 Eigenvalues --- 0.23086 0.23927 0.26462 0.27736 0.27892 Eigenvalues --- 0.29193 0.29776 0.30140 0.32111 0.33047 Eigenvalues --- 0.33205 0.33483 0.33776 0.33863 0.34003 Eigenvalues --- 0.34653 0.34719 0.34833 0.35151 0.35209 Eigenvalues --- 0.35767 0.35981 0.36038 0.36600 0.37834 Eigenvalues --- 0.39068 0.39558 0.41037 0.41544 0.42628 Eigenvalues --- 0.42976 0.43144 0.43490 0.43783 0.45015 Eigenvalues --- 0.45855 0.47485 0.48171 0.48768 0.54459 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84742 -0.19196 -0.18223 0.13898 0.12684 D36 R14 D38 D23 D24 1 0.12527 -0.11743 -0.10919 -0.10884 0.10687 RFO step: Lambda0=1.550018598D-06 Lambda=-7.37216622D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08023597 RMS(Int)= 0.04543286 Iteration 2 RMS(Cart)= 0.02664302 RMS(Int)= 0.01993477 Iteration 3 RMS(Cart)= 0.02037817 RMS(Int)= 0.00165580 Iteration 4 RMS(Cart)= 0.00160316 RMS(Int)= 0.00017339 Iteration 5 RMS(Cart)= 0.00000267 RMS(Int)= 0.00017338 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69874 0.00027 0.00000 0.00673 0.00673 2.70547 R2 2.05451 0.00001 0.00000 0.00007 0.00007 2.05458 R3 2.06470 0.00001 0.00000 0.00008 0.00008 2.06478 R4 2.06483 0.00003 0.00000 0.00006 0.00006 2.06489 R5 2.57442 0.00005 0.00000 -0.00067 -0.00066 2.57375 R6 2.64016 0.00000 0.00000 0.00118 0.00118 2.64134 R7 2.64355 -0.00003 0.00000 -0.00096 -0.00095 2.64260 R8 2.62776 0.00001 0.00000 -0.00144 -0.00144 2.62632 R9 2.04230 0.00000 0.00000 0.00009 0.00009 2.04239 R10 2.64285 0.00008 0.00000 0.00115 0.00115 2.64400 R11 2.04623 -0.00003 0.00000 0.00020 0.00020 2.04642 R12 2.76848 0.00024 0.00000 0.00035 0.00035 2.76883 R13 2.65347 0.00008 0.00000 0.00162 0.00162 2.65508 R14 2.61174 0.00054 0.00000 0.00228 0.00228 2.61402 R15 2.04034 0.00006 0.00000 -0.00098 -0.00098 2.03935 R16 4.17576 -0.00022 0.00000 0.04530 0.04530 4.22107 R17 2.69695 0.00040 0.00000 0.00761 0.00761 2.70456 R18 2.05002 -0.00004 0.00000 -0.00032 -0.00032 2.04970 R19 4.34986 0.00025 0.00000 0.11279 0.11279 4.46265 R20 2.68893 -0.00000 0.00000 -0.00103 -0.00103 2.68789 R21 2.68799 0.00006 0.00000 -0.00032 -0.00031 2.68767 R22 2.59619 0.00004 0.00000 0.00030 0.00030 2.59649 R23 2.04415 0.00003 0.00000 0.00030 0.00030 2.04445 R24 2.65257 -0.00019 0.00000 -0.00163 -0.00164 2.65093 R25 2.04188 0.00007 0.00000 0.00071 0.00071 2.04259 R26 2.65218 0.00011 0.00000 -0.00031 -0.00031 2.65187 R27 2.68988 -0.00016 0.00000 -0.00461 -0.00461 2.68527 R28 2.59512 0.00011 0.00000 0.00186 0.00186 2.59698 R29 2.04184 -0.00006 0.00000 -0.00043 -0.00043 2.04141 R30 2.04806 0.00002 0.00000 0.00016 0.00016 2.04821 R31 2.35417 -0.00086 0.00000 -0.00888 -0.00888 2.34529 R32 2.35302 -0.00030 0.00000 0.00154 0.00154 2.35457 R33 2.61336 0.00005 0.00000 0.00140 0.00140 2.61476 R34 2.04872 0.00004 0.00000 0.00043 0.00043 2.04915 R35 2.04704 -0.00000 0.00000 0.00002 0.00002 2.04706 R36 1.82472 0.00015 0.00000 0.00013 0.00013 1.82485 R37 1.83837 0.00009 0.00000 -0.00680 -0.00680 1.83157 R38 1.82237 0.00014 0.00000 0.00175 0.00175 1.82413 A1 1.84631 0.00005 0.00000 0.00039 0.00039 1.84670 A2 1.93995 0.00001 0.00000 -0.00156 -0.00156 1.93839 A3 1.93931 0.00002 0.00000 0.00136 0.00136 1.94066 A4 1.91104 -0.00002 0.00000 0.00129 0.00130 1.91234 A5 1.91148 -0.00003 0.00000 -0.00137 -0.00137 1.91011 A6 1.91447 -0.00003 0.00000 -0.00010 -0.00010 1.91438 A7 2.06701 0.00011 0.00000 0.00217 0.00217 2.06919 A8 2.17382 -0.00001 0.00000 -0.00097 -0.00097 2.17285 A9 2.02589 0.00003 0.00000 0.00107 0.00107 2.02696 A10 2.08348 -0.00002 0.00000 -0.00009 -0.00010 2.08338 A11 2.08980 0.00005 0.00000 0.00114 0.00114 2.09094 A12 2.11222 -0.00002 0.00000 -0.00092 -0.00092 2.11130 A13 2.08116 -0.00003 0.00000 -0.00022 -0.00022 2.08094 A14 2.12624 -0.00001 0.00000 -0.00084 -0.00085 2.12538 A15 2.06054 0.00004 0.00000 0.00371 0.00371 2.06425 A16 2.09636 -0.00004 0.00000 -0.00286 -0.00285 2.09350 A17 2.15239 0.00051 0.00000 0.01023 0.01024 2.16263 A18 2.04767 -0.00005 0.00000 0.00030 0.00028 2.04795 A19 2.08306 -0.00046 0.00000 -0.01050 -0.01049 2.07257 A20 2.15802 0.00031 0.00000 0.00910 0.00903 2.16705 A21 1.98820 0.00001 0.00000 0.00620 0.00620 1.99440 A22 1.66495 -0.00036 0.00000 0.00949 0.00946 1.67440 A23 2.06867 -0.00029 0.00000 -0.00851 -0.00863 2.06004 A24 1.91686 0.00021 0.00000 0.00064 0.00052 1.91738 A25 1.44525 0.00005 0.00000 -0.03098 -0.03104 1.41421 A26 2.18945 -0.00006 0.00000 -0.00456 -0.00377 2.18568 A27 2.07418 -0.00001 0.00000 0.00222 0.00209 2.07626 A28 1.53227 0.00036 0.00000 0.05267 0.05258 1.58485 A29 2.01576 0.00007 0.00000 0.00400 0.00316 2.01892 A30 1.67541 -0.00031 0.00000 -0.06626 -0.06621 1.60919 A31 1.58681 -0.00009 0.00000 -0.00563 -0.00566 1.58114 A32 2.16091 0.00001 0.00000 -0.00196 -0.00197 2.15894 A33 2.08615 0.00004 0.00000 0.00068 0.00067 2.08681 A34 2.03612 -0.00005 0.00000 0.00127 0.00127 2.03739 A35 2.12340 0.00002 0.00000 -0.00190 -0.00191 2.12150 A36 2.09190 -0.00005 0.00000 -0.00258 -0.00259 2.08931 A37 2.06786 0.00003 0.00000 0.00444 0.00443 2.07229 A38 2.09367 0.00007 0.00000 0.00107 0.00107 2.09474 A39 2.10539 0.00001 0.00000 0.00247 0.00247 2.10786 A40 2.08411 -0.00008 0.00000 -0.00357 -0.00357 2.08053 A41 2.09524 -0.00001 0.00000 0.00150 0.00150 2.09675 A42 2.09629 -0.00077 0.00000 -0.01940 -0.01940 2.07689 A43 2.09164 0.00078 0.00000 0.01789 0.01789 2.10953 A44 2.08697 -0.00004 0.00000 -0.00243 -0.00243 2.08454 A45 2.08655 0.00004 0.00000 0.00253 0.00253 2.08908 A46 2.10967 0.00000 0.00000 -0.00010 -0.00010 2.10957 A47 2.13091 0.00001 0.00000 0.00049 0.00049 2.13140 A48 2.07140 -0.00001 0.00000 0.00051 0.00051 2.07191 A49 2.08087 -0.00001 0.00000 -0.00099 -0.00100 2.07988 A50 2.07515 0.00094 0.00000 0.01634 0.01632 2.09148 A51 2.07733 0.00035 0.00000 0.00861 0.00860 2.08593 A52 2.13070 -0.00130 0.00000 -0.02493 -0.02494 2.10575 A53 2.12363 0.00002 0.00000 -0.00054 -0.00055 2.12308 A54 2.07984 0.00002 0.00000 0.00020 0.00020 2.08004 A55 2.07972 -0.00004 0.00000 0.00033 0.00033 2.08005 A56 2.09552 0.00001 0.00000 -0.00004 -0.00004 2.09547 A57 2.07650 -0.00000 0.00000 0.00007 0.00007 2.07657 A58 2.11117 -0.00001 0.00000 -0.00003 -0.00003 2.11114 A59 1.70210 0.00011 0.00000 -0.03189 -0.03189 1.67021 A60 1.82613 0.00001 0.00000 -0.00047 -0.00047 1.82566 A61 3.13289 0.00029 0.00000 0.05750 0.05748 3.19037 A62 3.06564 -0.00027 0.00000 -0.06940 -0.06942 2.99622 D1 -3.13818 -0.00005 0.00000 -0.02143 -0.02143 3.12358 D2 -1.06532 -0.00005 0.00000 -0.02048 -0.02048 -1.08580 D3 1.07198 -0.00005 0.00000 -0.02075 -0.02075 1.05124 D4 0.00409 -0.00003 0.00000 -0.02424 -0.02424 -0.02014 D5 -3.13975 -0.00002 0.00000 -0.02111 -0.02111 3.12233 D6 -3.13850 0.00002 0.00000 0.00896 0.00896 -3.12953 D7 0.00525 0.00001 0.00000 0.01027 0.01027 0.01551 D8 0.00542 0.00001 0.00000 0.00574 0.00574 0.01115 D9 -3.13403 0.00001 0.00000 0.00704 0.00704 -3.12698 D10 -3.13996 -0.00002 0.00000 -0.01043 -0.01043 3.13280 D11 0.00002 -0.00001 0.00000 -0.00635 -0.00635 -0.00633 D12 -0.00049 -0.00001 0.00000 -0.00747 -0.00747 -0.00796 D13 3.13949 -0.00000 0.00000 -0.00340 -0.00339 3.13609 D14 -0.00232 0.00001 0.00000 0.00311 0.00311 0.00079 D15 -3.13241 0.00001 0.00000 0.00263 0.00264 -3.12977 D16 3.13716 0.00002 0.00000 0.00183 0.00183 3.13899 D17 0.00708 0.00001 0.00000 0.00135 0.00136 0.00843 D18 3.12382 -0.00002 0.00000 -0.00694 -0.00692 3.11690 D19 -0.00554 -0.00004 0.00000 -0.00988 -0.00988 -0.01542 D20 -0.02951 -0.00001 0.00000 -0.00641 -0.00640 -0.03591 D21 3.12431 -0.00003 0.00000 -0.00935 -0.00936 3.11496 D22 -0.40321 -0.00005 0.00000 -0.00937 -0.00936 -0.41256 D23 3.13421 -0.00004 0.00000 -0.02613 -0.02620 3.10802 D24 1.65927 0.00007 0.00000 0.00332 0.00338 1.66265 D25 2.72592 -0.00003 0.00000 -0.00630 -0.00629 2.71963 D26 -0.01985 -0.00002 0.00000 -0.02306 -0.02313 -0.04297 D27 -1.49479 0.00009 0.00000 0.00640 0.00645 -1.48834 D28 0.01060 0.00004 0.00000 0.00810 0.00810 0.01870 D29 -3.13355 0.00001 0.00000 0.00356 0.00356 -3.12999 D30 -3.11926 0.00001 0.00000 0.00513 0.00515 -3.11411 D31 0.01977 -0.00001 0.00000 0.00060 0.00061 0.02038 D32 -2.99910 -0.00001 0.00000 0.00755 0.00757 -2.99153 D33 0.24056 -0.00003 0.00000 -0.01399 -0.01394 0.22662 D34 -1.32730 -0.00012 0.00000 -0.03648 -0.03648 -1.36378 D35 -0.27030 0.00005 0.00000 0.02835 0.02829 -0.24201 D36 2.96936 0.00002 0.00000 0.00681 0.00678 2.97614 D37 1.40150 -0.00007 0.00000 -0.01569 -0.01576 1.38574 D38 1.34500 0.00011 0.00000 -0.01179 -0.01177 1.33324 D39 -1.69852 0.00008 0.00000 -0.03333 -0.03327 -1.73180 D40 3.01680 -0.00001 0.00000 -0.05582 -0.05582 2.96099 D41 -3.04157 0.00011 0.00000 0.54624 0.54623 -2.49534 D42 -0.79483 0.00036 0.00000 0.56198 0.56194 -0.23288 D43 1.26093 0.00007 0.00000 0.54239 0.54245 1.80338 D44 -0.00486 0.00008 0.00000 -0.00985 -0.00981 -0.01467 D45 3.13911 0.00009 0.00000 -0.00217 -0.00214 3.13696 D46 3.04157 0.00010 0.00000 0.01099 0.01103 3.05260 D47 -0.09764 0.00011 0.00000 0.01866 0.01870 -0.07895 D48 -1.60286 -0.00015 0.00000 -0.02689 -0.02696 -1.62983 D49 1.54110 -0.00013 0.00000 -0.01922 -0.01929 1.52181 D50 -2.10202 -0.00004 0.00000 -0.12467 -0.12374 -2.22576 D51 0.08882 -0.00006 0.00000 -0.12426 -0.12590 -0.03708 D52 2.10672 -0.00002 0.00000 -0.12592 -0.12521 1.98151 D53 3.13387 0.00002 0.00000 0.00514 0.00513 3.13900 D54 -0.01480 0.00000 0.00000 -0.00211 -0.00210 -0.01690 D55 -0.01003 0.00000 0.00000 -0.00233 -0.00234 -0.01237 D56 3.12448 -0.00001 0.00000 -0.00958 -0.00957 3.11491 D57 -3.13434 -0.00002 0.00000 -0.00850 -0.00851 3.14034 D58 0.00485 -0.00001 0.00000 -0.00503 -0.00503 -0.00018 D59 0.00947 -0.00001 0.00000 -0.00136 -0.00136 0.00810 D60 -3.13453 0.00001 0.00000 0.00211 0.00212 -3.13242 D61 0.00411 0.00000 0.00000 0.00451 0.00451 0.00862 D62 3.13972 -0.00001 0.00000 -0.00043 -0.00043 3.13929 D63 -3.13050 0.00002 0.00000 0.01169 0.01170 -3.11880 D64 0.00512 0.00001 0.00000 0.00675 0.00676 0.01187 D65 0.00291 -0.00000 0.00000 -0.00301 -0.00301 -0.00010 D66 3.13998 -0.00001 0.00000 -0.00591 -0.00588 3.13410 D67 -3.13278 0.00000 0.00000 0.00185 0.00183 -3.13094 D68 0.00430 -0.00000 0.00000 -0.00105 -0.00103 0.00326 D69 -0.00349 -0.00000 0.00000 -0.00061 -0.00061 -0.00411 D70 3.13723 -0.00001 0.00000 -0.00212 -0.00213 3.13510 D71 -3.14058 0.00001 0.00000 0.00238 0.00241 -3.13817 D72 0.00015 0.00000 0.00000 0.00087 0.00089 0.00103 D73 3.13915 0.00009 0.00000 0.02036 0.02036 -3.12367 D74 -0.00037 -0.00006 0.00000 0.01073 0.01073 0.01036 D75 -0.00695 0.00008 0.00000 0.01743 0.01743 0.01048 D76 3.13671 -0.00007 0.00000 0.00780 0.00780 -3.13868 D77 -0.00293 0.00001 0.00000 0.00280 0.00281 -0.00012 D78 3.14108 -0.00001 0.00000 -0.00069 -0.00069 3.14039 D79 3.13954 0.00002 0.00000 0.00434 0.00434 -3.13930 D80 0.00037 -0.00000 0.00000 0.00085 0.00085 0.00122 D81 -0.00774 -0.00001 0.00000 0.00043 0.00044 -0.00730 D82 3.13550 -0.00002 0.00000 -0.00372 -0.00372 3.13178 D83 3.13641 0.00001 0.00000 0.00497 0.00498 3.14139 D84 -0.00354 0.00000 0.00000 0.00081 0.00082 -0.00272 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.646459 0.001800 NO RMS Displacement 0.105412 0.001200 NO Predicted change in Energy=-7.106410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.104967 -0.882371 -0.279338 2 8 0 -6.363947 0.068960 0.492377 3 6 0 -5.017894 0.153912 0.302936 4 6 0 -4.291450 -0.644908 -0.584664 5 6 0 -2.914966 -0.484625 -0.690062 6 6 0 -2.222790 0.461652 0.073517 7 6 0 -0.770626 0.649715 0.021869 8 6 0 0.124697 -0.323359 -0.384318 9 6 0 1.549059 -0.229642 -0.280823 10 6 0 2.229181 0.902956 0.246242 11 6 0 3.600123 0.944669 0.327879 12 6 0 4.363484 -0.142118 -0.123841 13 6 0 3.729895 -1.273803 -0.659682 14 6 0 2.358018 -1.308606 -0.732744 15 1 0 1.873205 -2.184356 -1.148418 16 1 0 4.324902 -2.104190 -1.010972 17 7 0 5.780117 -0.072055 -0.037615 18 8 0 6.471248 -1.016677 -0.450284 19 8 0 6.316197 0.943653 0.445531 20 1 0 4.104071 1.812813 0.728737 21 1 0 1.661882 1.761228 0.580898 22 1 0 -0.252920 -1.208624 -0.884507 23 1 0 -0.403670 1.445307 0.651953 24 6 0 -2.977635 1.264649 0.944985 25 6 0 -4.348015 1.115945 1.065358 26 1 0 -4.917949 1.735082 1.747480 27 1 0 -2.472784 2.015264 1.542939 28 1 0 -2.378239 -1.108892 -1.393577 29 1 0 -4.784710 -1.387079 -1.196198 30 1 0 -8.137832 -0.788184 0.046865 31 1 0 -7.036686 -0.660395 -1.347005 32 1 0 -6.755833 -1.900705 -0.092035 33 8 0 -0.806245 2.316218 -1.465033 34 1 0 -0.007689 2.043062 -1.934295 35 1 0 -0.047473 -1.402758 1.709027 36 8 0 -0.059858 -1.960610 2.501519 37 1 0 0.867829 -2.044047 2.754918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431673 0.000000 3 C 2.401833 1.361970 0.000000 4 C 2.839981 2.442307 1.397737 0.000000 5 C 4.228831 3.687830 2.411655 1.389787 0.000000 6 C 5.076078 4.180770 2.821338 2.436603 1.399143 7 C 6.523948 5.643039 4.285336 3.800018 2.528194 8 C 7.252004 6.559344 5.210215 4.432368 3.059254 9 C 8.678608 7.956297 6.603996 5.863132 4.489990 10 C 9.517876 8.637012 7.285903 6.753142 5.409648 11 C 10.876844 10.003829 8.654255 8.101630 6.747256 12 C 11.493370 10.747188 9.395745 8.681765 7.308472 13 C 10.848600 10.247726 8.915649 8.046310 6.691629 14 C 9.483425 8.914666 7.590498 6.684149 5.337146 15 H 9.113618 8.695993 7.420321 6.378925 5.101544 16 H 11.518248 11.010637 9.701196 8.749444 7.425743 17 N 12.912802 12.156441 10.805743 10.102668 8.729283 18 O 13.577956 12.915473 11.573159 10.769956 9.404339 19 O 13.564197 12.710363 11.362466 10.775296 9.409778 20 H 11.572500 10.614908 9.281352 8.845913 7.520511 21 H 9.197080 8.202776 6.876055 6.526116 5.254211 22 H 6.886453 6.393175 5.096225 4.088693 2.765587 23 H 7.154913 6.119207 4.804225 4.584000 3.439804 24 C 4.810773 3.619618 2.410108 2.777111 2.395259 25 C 3.660910 2.342747 1.398404 2.413789 2.774339 26 H 3.967631 2.538140 2.144013 3.390538 3.857545 27 H 5.759696 4.475815 3.388188 3.861444 3.381015 28 H 4.861564 4.563992 3.382397 2.128380 1.082921 29 H 2.545380 2.732275 2.162506 1.080785 2.136946 30 H 1.087239 2.019863 3.269118 3.900514 5.283326 31 H 1.092634 2.089943 2.731469 2.849162 4.177444 32 H 1.092695 2.091577 2.719906 2.809429 4.137050 33 O 7.163152 6.306320 5.053639 4.657250 3.590544 34 H 7.852923 7.084337 5.803123 5.234243 4.048404 35 H 7.350689 6.598790 5.394942 4.883308 3.849820 36 O 7.650447 6.920790 5.821262 5.400182 4.529500 37 H 8.609395 7.866541 6.744255 6.303059 5.348759 6 7 8 9 10 6 C 0.000000 7 C 1.465201 0.000000 8 C 2.517250 1.383280 0.000000 9 C 3.851011 2.499166 1.431189 0.000000 10 C 4.477122 3.018827 2.516011 1.422372 0.000000 11 C 5.848445 4.391364 3.767454 2.440571 1.374003 12 C 6.616834 5.196857 4.250649 2.820158 2.405077 13 C 6.243703 4.941570 3.738532 2.447417 2.794838 14 C 4.976712 3.767342 2.465732 1.422255 2.421986 15 H 5.027092 4.048625 2.665415 2.163030 3.406361 16 H 7.115611 5.883464 4.604973 3.428170 3.874991 17 N 8.021453 6.590654 5.671608 4.240971 3.693287 18 O 8.834372 7.446109 6.384650 4.987593 4.708001 19 O 8.560666 7.105557 6.374060 4.962843 4.092074 20 H 6.502623 5.061139 4.651617 3.423290 2.139124 21 H 4.127591 2.732228 2.764071 2.172293 1.081875 22 H 2.754636 2.131422 1.084655 2.137748 3.449375 23 H 2.147408 1.079180 2.116886 2.736545 2.718575 24 C 1.405010 2.470056 3.730051 4.922040 5.265928 25 C 2.434837 3.755523 4.917144 6.196636 6.631427 26 H 3.418722 4.621260 5.848933 7.056653 7.350348 27 H 2.153000 2.660023 3.991288 4.953881 5.002712 28 H 2.154794 2.771390 2.810757 4.175521 5.288181 29 H 3.404911 4.663163 5.088509 6.503399 7.517949 30 H 6.045703 7.506257 8.286818 9.708512 10.505934 31 H 5.143002 6.546274 7.233654 8.662408 9.530938 32 H 5.114355 6.506944 7.065065 8.473449 9.418356 33 O 2.795201 2.233692 3.000328 3.664862 3.760264 34 H 3.382134 2.519934 2.831943 3.212882 3.325382 35 H 3.298927 2.753560 2.361533 2.807957 3.555167 36 O 4.054729 3.669830 3.323057 3.650520 4.304183 37 H 4.797954 4.172582 3.656202 3.601647 4.102628 11 12 13 14 15 11 C 0.000000 12 C 1.402812 0.000000 13 C 2.431818 1.403307 0.000000 14 C 2.782983 2.398615 1.374262 0.000000 15 H 3.866846 3.379643 2.124916 1.083867 0.000000 16 H 3.407839 2.153651 1.080269 2.139859 2.456855 17 N 2.433042 1.420983 2.456537 3.704460 4.578173 18 O 3.563114 2.305230 2.761337 4.133240 4.795088 19 O 2.718621 2.305682 3.581559 4.704060 5.662623 20 H 1.080890 2.148474 3.405130 3.863662 4.947508 21 H 2.118387 3.379059 3.876484 3.410886 4.313100 22 H 4.577389 4.798670 3.989687 2.617255 2.354168 23 H 4.047964 5.084047 5.118623 4.138640 4.647574 24 C 6.614386 7.550723 7.349126 6.156753 6.309407 25 C 7.984116 8.881844 8.598796 7.354080 7.382166 26 H 8.671653 9.652499 9.467471 8.267723 8.358707 27 H 6.285121 7.359825 7.358174 6.289952 6.615726 28 H 6.551437 6.928038 6.154274 4.786305 4.392209 29 H 8.835456 9.294586 8.532243 7.158177 6.705651 30 H 11.868501 12.519163 11.898654 10.537622 10.178352 31 H 10.886834 11.477309 10.805921 9.437052 9.041462 32 H 10.747944 11.257569 10.519777 9.155510 8.698086 33 O 4.950935 5.879483 5.840668 4.867048 5.247368 34 H 4.397749 5.211517 5.157107 4.274806 4.693232 35 H 4.552246 4.940158 4.460484 3.428921 3.530565 36 O 5.153719 5.455767 4.982683 4.090440 4.136283 37 H 4.721056 4.911638 4.521525 3.863331 4.033175 16 17 18 19 20 16 H 0.000000 17 N 2.682283 0.000000 18 O 2.470599 1.241075 0.000000 19 O 3.921225 1.245984 2.160885 0.000000 20 H 4.291650 2.636125 3.872936 2.393563 0.000000 21 H 4.956529 4.550093 5.648902 4.727515 2.447203 22 H 4.666313 6.197302 6.740907 7.039502 5.542112 23 H 6.141957 6.404461 7.385174 6.741726 4.523348 24 C 8.276587 8.913502 9.820011 9.312776 7.106180 25 C 9.481556 10.257045 11.131115 10.683599 8.487443 26 H 10.381684 10.995496 11.921249 11.336995 9.079687 27 H 8.348706 8.658258 9.652012 8.921818 6.630153 28 H 6.787422 8.335013 8.900097 9.120771 7.420304 29 H 9.139671 10.709210 11.286726 11.461139 9.641322 30 H 12.576590 13.936617 14.619322 14.562868 12.533727 31 H 11.457885 12.896941 13.542353 13.567816 11.599220 32 H 11.120636 12.668740 13.261430 13.388701 11.506580 33 O 6.787846 7.149933 8.068446 7.500891 5.401597 34 H 6.068242 6.447465 7.317166 6.845713 4.904214 35 H 5.196929 6.227547 6.877893 6.899157 5.341927 36 O 5.619994 6.642226 7.229074 7.301775 5.892350 37 H 5.112426 5.984778 6.536598 6.629052 5.427157 21 22 23 24 25 21 H 0.000000 22 H 3.825428 0.000000 23 H 2.090780 3.070307 0.000000 24 C 4.680200 4.109525 2.596883 0.000000 25 C 6.063824 5.096607 3.979603 1.383671 0.000000 26 H 6.682498 6.111895 4.654339 2.151772 1.083257 27 H 4.252708 4.605838 2.323777 1.084364 2.133858 28 H 5.334672 2.187711 3.821917 3.385535 3.856978 29 H 7.391107 4.546000 5.534581 3.857700 3.401540 30 H 10.139975 7.950853 8.072910 5.625689 4.361851 31 H 9.232884 6.821579 7.240629 5.043303 4.025398 32 H 9.204376 6.587479 7.217984 5.036830 4.029557 33 O 3.253537 3.614926 2.324260 3.410120 4.515271 34 H 3.032011 3.425734 2.683801 4.209128 5.356855 35 H 3.769002 2.608892 3.058718 4.035427 5.025220 36 O 4.528273 3.473893 3.890935 4.619363 5.469556 37 H 4.453875 3.898644 4.267876 5.386179 6.328127 26 27 28 29 30 26 H 0.000000 27 H 2.469650 0.000000 28 H 4.940097 4.288638 0.000000 29 H 4.293120 4.942045 2.430524 0.000000 30 H 4.430192 6.495408 5.945640 3.625922 0.000000 31 H 4.450077 6.028277 4.680219 2.371120 1.780934 32 H 4.469964 6.029300 4.635117 2.316963 1.779583 33 O 5.250150 3.451930 3.769304 5.441954 8.104030 34 H 6.144996 4.262467 3.980791 5.927106 8.834035 35 H 5.793880 4.194352 3.891655 5.557156 8.282173 36 O 6.150428 4.748544 4.612167 6.027128 8.523706 37 H 6.983693 5.395053 5.349905 6.927779 9.487501 31 32 33 34 35 31 H 0.000000 32 H 1.786673 0.000000 33 O 6.905979 7.420591 0.000000 34 H 7.553832 8.030235 0.965667 0.000000 35 H 7.664172 6.963754 4.947846 5.014883 0.000000 36 O 8.073278 7.180960 5.880637 5.975664 0.969225 37 H 9.012304 8.139159 6.294635 6.281696 1.530659 36 37 36 O 0.000000 37 H 0.965286 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.021634 -0.844626 -0.677986 2 8 0 -6.308895 -0.085780 0.304786 3 6 0 -4.960704 0.051875 0.169160 4 6 0 -4.206233 -0.519051 -0.859667 5 6 0 -2.830288 -0.326746 -0.895760 6 6 0 -2.166152 0.428579 0.076870 7 6 0 -0.715976 0.636470 0.101069 8 6 0 0.200351 -0.211510 -0.494529 9 6 0 1.621010 -0.130840 -0.341155 10 6 0 2.275139 0.859335 0.442943 11 6 0 3.643531 0.893812 0.562108 12 6 0 4.430381 -0.055824 -0.106428 13 6 0 3.822929 -1.042708 -0.897839 14 6 0 2.453340 -1.072400 -1.007113 15 1 0 1.988772 -1.835818 -1.620412 16 1 0 4.435999 -1.766806 -1.414373 17 7 0 5.843973 0.005640 0.024616 18 8 0 6.555902 -0.814993 -0.575373 19 8 0 6.356559 0.890594 0.736366 20 1 0 4.127621 1.653342 1.159681 21 1 0 1.689710 1.614605 0.950185 22 1 0 -0.155276 -0.964127 -1.189924 23 1 0 -0.372303 1.272279 0.902484 24 6 0 -2.948761 1.006965 1.090303 25 6 0 -4.319054 0.822609 1.143729 26 1 0 -4.910596 1.266367 1.935311 27 1 0 -2.465990 1.607464 1.853309 28 1 0 -2.271457 -0.770964 -1.710067 29 1 0 -4.677268 -1.108151 -1.633737 30 1 0 -8.061845 -0.835894 -0.361802 31 1 0 -6.935644 -0.386422 -1.666169 32 1 0 -6.662267 -1.875766 -0.717844 33 8 0 -0.745526 2.595589 -0.971480 34 1 0 0.065683 2.442768 -1.472577 35 1 0 0.002313 -1.737712 1.296650 36 8 0 -0.017832 -2.460371 1.942215 37 1 0 0.905807 -2.590608 2.190622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8909394 0.0962466 0.0936649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1525.4191171225 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.86D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999560 -0.029526 -0.002036 -0.002128 Ang= -3.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27379323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2939 1013. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1615. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2875 638. Error on total polarization charges = 0.02503 SCF Done: E(RB3LYP) = -1012.42221232 A.U. after 15 cycles NFock= 15 Conv=0.95D-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 0.000968593 0.000636348 0.000712743 2 8 -0.001327738 -0.000780764 -0.000783562 3 6 0.000129690 -0.000488327 -0.000407545 4 6 -0.000222604 0.000110331 -0.000208646 5 6 0.001176020 0.000018880 0.000473461 6 6 0.000354942 0.001304035 0.000611591 7 6 0.001527109 -0.001905461 -0.000295025 8 6 -0.000141589 0.001180368 0.000873787 9 6 -0.001395738 0.000123361 -0.000880700 10 6 0.000031921 0.000074835 -0.000085743 11 6 -0.001799668 0.000593943 0.000205788 12 6 -0.000555230 0.001783558 0.001138179 13 6 0.000940832 0.000231305 0.000164646 14 6 0.000218705 -0.000089876 0.000018146 15 1 0.000036433 0.000044827 0.000042034 16 1 0.000298509 -0.000253651 -0.000038491 17 7 0.006156614 0.002736416 0.000172283 18 8 -0.001920107 -0.007146457 -0.002819747 19 8 -0.003583140 0.002423328 0.001476954 20 1 -0.000390907 -0.000221425 -0.000106896 21 1 0.000377776 -0.000239357 0.000083423 22 1 -0.000076572 -0.000092286 -0.000228287 23 1 -0.000733291 -0.000058639 0.000253016 24 6 -0.000612606 -0.000669962 -0.000047006 25 6 0.000406634 0.000067940 0.000285002 26 1 -0.000002786 0.000020118 -0.000004917 27 1 -0.000116894 -0.000037116 -0.000137741 28 1 -0.000058184 -0.000207777 -0.000035011 29 1 -0.000007559 0.000009220 -0.000007317 30 1 0.000125687 0.000246548 0.000025447 31 1 0.000138122 0.000034639 0.000065481 32 1 0.000019252 0.000207190 0.000143426 33 8 0.000318154 0.000106801 -0.000932920 34 1 -0.000132786 0.000156574 0.000515637 35 1 0.000105391 0.001103291 -0.002094994 36 8 0.000539873 -0.001100729 0.002115422 37 1 -0.000792858 0.000077971 -0.000261918 ------------------------------------------------------------------- Cartesian Forces: Max 0.007146457 RMS 0.001254843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008059139 RMS 0.001084091 Search for a saddle point. Step number 103 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 62 63 88 89 90 94 102 103 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05781 0.00001 0.00040 0.00159 0.00215 Eigenvalues --- 0.00399 0.00529 0.00586 0.00783 0.01052 Eigenvalues --- 0.01188 0.01267 0.01431 0.01523 0.01612 Eigenvalues --- 0.01709 0.01720 0.01732 0.01813 0.01941 Eigenvalues --- 0.02038 0.02112 0.02211 0.02254 0.02349 Eigenvalues --- 0.02442 0.02549 0.02649 0.02686 0.02711 Eigenvalues --- 0.02728 0.02884 0.03724 0.04581 0.06122 Eigenvalues --- 0.06728 0.07416 0.08412 0.08495 0.09533 Eigenvalues --- 0.10307 0.10413 0.10481 0.10817 0.11114 Eigenvalues --- 0.11255 0.11575 0.11787 0.11917 0.12600 Eigenvalues --- 0.12904 0.14070 0.14837 0.15474 0.15646 Eigenvalues --- 0.16310 0.16761 0.17099 0.17338 0.18030 Eigenvalues --- 0.18844 0.19310 0.19358 0.19844 0.21949 Eigenvalues --- 0.23089 0.23927 0.26386 0.27751 0.27895 Eigenvalues --- 0.29244 0.29769 0.30163 0.32104 0.33047 Eigenvalues --- 0.33206 0.33483 0.33785 0.33862 0.34021 Eigenvalues --- 0.34649 0.34714 0.34831 0.35156 0.35210 Eigenvalues --- 0.35766 0.35960 0.36029 0.36573 0.37795 Eigenvalues --- 0.39069 0.39514 0.41047 0.41551 0.42632 Eigenvalues --- 0.42978 0.43133 0.43487 0.43784 0.45003 Eigenvalues --- 0.45845 0.47487 0.48174 0.48768 0.54506 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D37 D27 1 0.84757 -0.19091 -0.18179 0.14315 0.12504 D36 R14 D23 D38 D24 1 0.12424 -0.11746 -0.11081 -0.11010 0.10536 RFO step: Lambda0=1.917857233D-06 Lambda=-9.14957102D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05840622 RMS(Int)= 0.00093186 Iteration 2 RMS(Cart)= 0.00132429 RMS(Int)= 0.00003027 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00003026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70547 -0.00191 0.00000 -0.00709 -0.00709 2.69838 R2 2.05458 -0.00009 0.00000 -0.00010 -0.00010 2.05449 R3 2.06478 -0.00006 0.00000 -0.00011 -0.00011 2.06467 R4 2.06489 -0.00015 0.00000 -0.00013 -0.00013 2.06476 R5 2.57375 0.00008 0.00000 0.00147 0.00147 2.57523 R6 2.64134 -0.00011 0.00000 -0.00083 -0.00083 2.64051 R7 2.64260 0.00016 0.00000 0.00064 0.00064 2.64324 R8 2.62632 0.00014 0.00000 0.00100 0.00100 2.62732 R9 2.04239 0.00000 0.00000 -0.00003 -0.00003 2.04236 R10 2.64400 -0.00046 0.00000 -0.00079 -0.00079 2.64320 R11 2.04642 0.00011 0.00000 -0.00017 -0.00017 2.04625 R12 2.76883 -0.00099 0.00000 -0.00171 -0.00171 2.76711 R13 2.65508 -0.00026 0.00000 -0.00065 -0.00065 2.65443 R14 2.61402 -0.00209 0.00000 -0.00540 -0.00540 2.60862 R15 2.03935 -0.00015 0.00000 -0.00024 -0.00024 2.03911 R16 4.22107 0.00047 0.00000 0.00039 0.00039 4.22145 R17 2.70456 -0.00162 0.00000 -0.00632 -0.00632 2.69824 R18 2.04970 0.00021 0.00000 0.00047 0.00047 2.05017 R19 4.46265 -0.00024 0.00000 -0.00676 -0.00676 4.45589 R20 2.68789 0.00010 0.00000 0.00051 0.00051 2.68840 R21 2.68767 -0.00020 0.00000 -0.00018 -0.00018 2.68749 R22 2.59649 -0.00027 0.00000 -0.00044 -0.00043 2.59606 R23 2.04445 -0.00036 0.00000 -0.00101 -0.00101 2.04343 R24 2.65093 0.00120 0.00000 0.00185 0.00185 2.65278 R25 2.04259 -0.00040 0.00000 -0.00085 -0.00085 2.04173 R26 2.65187 -0.00082 0.00000 -0.00067 -0.00067 2.65119 R27 2.68527 0.00048 0.00000 0.00641 0.00641 2.69168 R28 2.59698 -0.00057 0.00000 -0.00134 -0.00134 2.59564 R29 2.04141 0.00037 0.00000 0.00049 0.00049 2.04190 R30 2.04821 -0.00007 0.00000 -0.00017 -0.00017 2.04804 R31 2.34529 0.00531 0.00000 0.01061 0.01061 2.35590 R32 2.35457 0.00101 0.00000 -0.00376 -0.00376 2.35081 R33 2.61476 -0.00038 0.00000 -0.00146 -0.00146 2.61330 R34 2.04915 -0.00016 0.00000 -0.00044 -0.00044 2.04872 R35 2.04706 0.00001 0.00000 -0.00002 -0.00002 2.04704 R36 1.82485 -0.00040 0.00000 0.00012 0.00012 1.82496 R37 1.83157 0.00210 0.00000 0.00943 0.00943 1.84100 R38 1.82413 -0.00083 0.00000 -0.00187 -0.00187 1.82226 A1 1.84670 -0.00028 0.00000 -0.00061 -0.00061 1.84609 A2 1.93839 -0.00007 0.00000 0.00188 0.00188 1.94027 A3 1.94066 -0.00019 0.00000 -0.00182 -0.00182 1.93885 A4 1.91234 0.00016 0.00000 -0.00139 -0.00139 1.91095 A5 1.91011 0.00022 0.00000 0.00169 0.00169 1.91180 A6 1.91438 0.00017 0.00000 0.00022 0.00022 1.91460 A7 2.06919 -0.00064 0.00000 -0.00192 -0.00192 2.06727 A8 2.17285 0.00016 0.00000 0.00108 0.00108 2.17392 A9 2.02696 -0.00015 0.00000 -0.00099 -0.00099 2.02597 A10 2.08338 -0.00001 0.00000 -0.00008 -0.00008 2.08329 A11 2.09094 -0.00013 0.00000 -0.00046 -0.00047 2.09047 A12 2.11130 0.00006 0.00000 0.00054 0.00055 2.11185 A13 2.08094 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-0.01945 -0.01947 2.07201 A51 2.08593 -0.00239 0.00000 -0.01141 -0.01143 2.07450 A52 2.10575 0.00806 0.00000 0.03093 0.03091 2.13667 A53 2.12308 0.00006 0.00000 0.00118 0.00117 2.12425 A54 2.08004 0.00001 0.00000 0.00084 0.00084 2.08088 A55 2.08005 -0.00007 0.00000 -0.00200 -0.00200 2.07805 A56 2.09547 -0.00005 0.00000 -0.00025 -0.00026 2.09521 A57 2.07657 0.00003 0.00000 0.00017 0.00017 2.07674 A58 2.11114 0.00002 0.00000 0.00009 0.00009 2.11123 A59 1.67021 -0.00034 0.00000 -0.00252 -0.00252 1.66770 A60 1.82566 -0.00008 0.00000 -0.00160 -0.00160 1.82406 A61 3.19037 -0.00027 0.00000 -0.02475 -0.02475 3.16562 A62 2.99622 0.00048 0.00000 0.00449 0.00450 3.00071 D1 3.12358 0.00019 0.00000 0.01350 0.01350 3.13708 D2 -1.08580 0.00018 0.00000 0.01247 0.01247 -1.07333 D3 1.05124 0.00021 0.00000 0.01280 0.01280 1.06404 D4 -0.02014 0.00036 0.00000 0.03911 0.03911 0.01896 D5 3.12233 0.00031 0.00000 0.03558 0.03558 -3.12528 D6 -3.12953 -0.00010 0.00000 -0.00776 -0.00777 -3.13730 D7 0.01551 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0.03961 2.75924 D26 -0.04297 0.00014 0.00000 0.03036 0.03037 -0.01260 D27 -1.48834 -0.00021 0.00000 0.02472 0.02472 -1.46362 D28 0.01870 -0.00016 0.00000 -0.00737 -0.00737 0.01133 D29 -3.12999 -0.00004 0.00000 -0.00329 -0.00329 -3.13329 D30 -3.11411 -0.00001 0.00000 0.00132 0.00135 -3.11277 D31 0.02038 0.00011 0.00000 0.00540 0.00542 0.02580 D32 -2.99153 -0.00006 0.00000 -0.01523 -0.01521 -3.00673 D33 0.22662 0.00001 0.00000 -0.00369 -0.00370 0.22293 D34 -1.36378 0.00018 0.00000 -0.05357 -0.05357 -1.41735 D35 -0.24201 -0.00021 0.00000 -0.00930 -0.00927 -0.25127 D36 2.97614 -0.00013 0.00000 0.00223 0.00224 2.97839 D37 1.38574 0.00003 0.00000 -0.04764 -0.04763 1.33812 D38 1.33324 -0.00010 0.00000 -0.00303 -0.00304 1.33020 D39 -1.73180 -0.00003 0.00000 0.00851 0.00847 -1.72332 D40 2.96099 0.00014 0.00000 -0.04137 -0.04140 2.91959 D41 -2.49534 0.00015 0.00000 -0.05131 -0.05131 -2.54666 D42 -0.23288 -0.00101 0.00000 -0.06048 -0.06046 -0.29335 D43 1.80338 0.00027 0.00000 -0.04592 -0.04594 1.75744 D44 -0.01467 -0.00003 0.00000 0.02959 0.02957 0.01489 D45 3.13696 -0.00016 0.00000 0.02389 0.02387 -3.12235 D46 3.05260 -0.00010 0.00000 0.01834 0.01833 3.07093 D47 -0.07895 -0.00023 0.00000 0.01265 0.01263 -0.06631 D48 -1.62983 0.00018 0.00000 0.05824 0.05827 -1.57155 D49 1.52181 0.00005 0.00000 0.05254 0.05258 1.57439 D50 -2.22576 -0.00035 0.00000 0.03189 0.03174 -2.19402 D51 -0.03708 0.00033 0.00000 0.03523 0.03548 -0.00161 D52 1.98151 -0.00000 0.00000 0.03334 0.03325 2.01476 D53 3.13900 -0.00011 0.00000 -0.00217 -0.00218 3.13682 D54 -0.01690 -0.00003 0.00000 0.00506 0.00506 -0.01184 D55 -0.01237 0.00001 0.00000 0.00337 0.00336 -0.00901 D56 3.11491 0.00009 0.00000 0.01059 0.01061 3.12551 D57 3.14034 0.00015 0.00000 0.00310 0.00309 -3.13975 D58 -0.00018 0.00007 0.00000 0.00173 0.00172 0.00154 D59 0.00810 0.00003 0.00000 -0.00223 -0.00223 0.00588 D60 -3.13242 -0.00005 0.00000 -0.00361 -0.00360 -3.13602 D61 0.00862 -0.00004 0.00000 -0.00251 -0.00251 0.00611 D62 3.13929 0.00002 0.00000 0.00125 0.00125 3.14054 D63 -3.11880 -0.00013 0.00000 -0.00972 -0.00971 -3.12851 D64 0.01187 -0.00007 0.00000 -0.00596 -0.00595 0.00592 D65 -0.00010 0.00003 0.00000 0.00038 0.00038 0.00028 D66 3.13410 0.00005 0.00000 0.00309 0.00313 3.13723 D67 -3.13094 -0.00003 0.00000 -0.00328 -0.00329 -3.13423 D68 0.00326 -0.00001 0.00000 -0.00057 -0.00054 0.00272 D69 -0.00411 0.00001 0.00000 0.00075 0.00075 -0.00336 D70 3.13510 0.00005 0.00000 0.00275 0.00274 3.13784 D71 -3.13817 -0.00006 0.00000 -0.00220 -0.00217 -3.14034 D72 0.00103 -0.00002 0.00000 -0.00020 -0.00017 0.00086 D73 -3.12367 -0.00052 0.00000 -0.00475 -0.00476 -3.12843 D74 0.01036 0.00042 0.00000 0.00656 0.00656 0.01692 D75 0.01048 -0.00047 0.00000 -0.00194 -0.00194 0.00854 D76 -3.13868 0.00046 0.00000 0.00938 0.00938 -3.12930 D77 -0.00012 -0.00004 0.00000 0.00023 0.00024 0.00011 D78 3.14039 0.00005 0.00000 0.00161 0.00161 -3.14118 D79 -3.13930 -0.00008 0.00000 -0.00179 -0.00178 -3.14109 D80 0.00122 0.00001 0.00000 -0.00041 -0.00041 0.00081 D81 -0.00730 0.00004 0.00000 0.00056 0.00056 -0.00674 D82 3.13178 0.00011 0.00000 0.00328 0.00328 3.13506 D83 3.14139 -0.00009 0.00000 -0.00353 -0.00352 3.13787 D84 -0.00272 -0.00002 0.00000 -0.00081 -0.00080 -0.00352 Item Value Threshold Converged? Maximum Force 0.008059 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.206737 0.001800 NO RMS Displacement 0.058335 0.001200 NO Predicted change in Energy=-4.780413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.091339 -0.922213 -0.295280 2 8 0 -6.376553 0.073720 0.436945 3 6 0 -5.025998 0.154812 0.274110 4 6 0 -4.280651 -0.659509 -0.582496 5 6 0 -2.902871 -0.493729 -0.667482 6 6 0 -2.229068 0.475033 0.083460 7 6 0 -0.777331 0.662921 0.047220 8 6 0 0.114403 -0.303107 -0.373699 9 6 0 1.536578 -0.218312 -0.278971 10 6 0 2.229693 0.887091 0.288112 11 6 0 3.601198 0.917928 0.360747 12 6 0 4.354076 -0.156455 -0.138749 13 6 0 3.706693 -1.261137 -0.712198 14 6 0 2.334876 -1.284661 -0.777125 15 1 0 1.840779 -2.141080 -1.220957 16 1 0 4.294137 -2.082183 -1.097339 17 7 0 5.776631 -0.129611 -0.071935 18 8 0 6.416457 -1.093108 -0.537260 19 8 0 6.334750 0.851198 0.451551 20 1 0 4.109940 1.766851 0.794173 21 1 0 1.673683 1.732746 0.668920 22 1 0 -0.268176 -1.175872 -0.892282 23 1 0 -0.421506 1.451080 0.692623 24 6 0 -3.002636 1.287877 0.928422 25 6 0 -4.373205 1.134110 1.029963 26 1 0 -4.957300 1.763808 1.690065 27 1 0 -2.513482 2.054263 1.518954 28 1 0 -2.353682 -1.133962 -1.346463 29 1 0 -4.758948 -1.418668 -1.184970 30 1 0 -8.134196 -0.806880 -0.010455 31 1 0 -6.988621 -0.769795 -1.372287 32 1 0 -6.749200 -1.925682 -0.031042 33 8 0 -0.800586 2.340518 -1.427710 34 1 0 0.028502 2.097205 -1.859038 35 1 0 0.007959 -1.342448 1.740160 36 8 0 -0.000580 -1.885264 2.549092 37 1 0 0.925305 -1.940408 2.812843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427920 0.000000 3 C 2.397878 1.362751 0.000000 4 C 2.837512 2.443295 1.397296 0.000000 5 C 4.226748 3.688933 2.411404 1.390318 0.000000 6 C 5.073206 4.181822 2.821650 2.437145 1.398723 7 C 6.518946 5.643610 4.284954 3.797186 2.523204 8 C 7.232715 6.552225 5.201257 4.414422 3.037530 9 C 8.656598 7.950815 6.596402 5.841826 4.464919 10 C 9.512915 8.645877 7.292563 6.747926 5.400281 11 C 10.869537 10.013691 8.661314 8.093303 6.734459 12 C 11.472071 10.748526 9.394314 8.660744 7.283996 13 C 10.811392 10.235929 8.901552 8.011021 6.654116 14 C 9.445479 8.899897 7.573615 6.647849 5.298263 15 H 9.062298 8.670555 7.393171 6.330449 5.051961 16 H 11.472484 10.993888 9.682455 8.707241 7.382742 17 N 12.894292 12.165533 10.811913 10.084166 8.707527 18 O 13.511044 12.883000 11.538866 10.705988 9.339491 19 O 13.563282 12.735067 11.383455 10.772105 9.401846 20 H 11.570939 10.628304 9.291637 8.842198 7.511736 21 H 9.208914 8.222681 6.894308 6.537815 5.261940 22 H 6.853926 6.374998 5.076225 4.057407 2.730837 23 H 7.148087 6.117604 4.801751 4.579685 3.433561 24 C 4.806188 3.619260 2.409555 2.776420 2.393947 25 C 3.656910 2.342969 1.398741 2.413640 2.773636 26 H 3.963638 2.537909 2.144414 3.390406 3.856835 27 H 5.753922 4.473992 3.386781 3.860510 3.379998 28 H 4.857491 4.563171 3.380602 2.126490 1.082830 29 H 2.545204 2.733949 2.162422 1.080770 2.137365 30 H 1.087188 2.016167 3.265994 3.898558 5.281714 31 H 1.092577 2.087933 2.723492 2.822948 4.155276 32 H 1.092626 2.086980 2.718638 2.828609 4.153287 33 O 7.176446 6.301327 5.052486 4.671767 3.609779 34 H 7.890143 7.098645 5.819896 5.272365 4.089706 35 H 7.397273 6.668275 5.452689 4.924765 3.871692 36 O 7.700441 6.996558 5.881521 5.443192 4.550386 37 H 8.658159 7.938434 6.800964 6.345944 5.372194 6 7 8 9 10 6 C 0.000000 7 C 1.464294 0.000000 8 C 2.511245 1.380424 0.000000 9 C 3.846059 2.497427 1.427846 0.000000 10 C 4.482434 3.024974 2.515753 1.422640 0.000000 11 C 5.853635 4.397140 3.766706 2.441912 1.373773 12 C 6.617094 5.199740 4.248710 2.821664 2.405037 13 C 6.235433 4.938136 3.733223 2.446339 2.792317 14 C 4.966560 3.762772 2.461037 1.422160 2.421218 15 H 5.010908 4.040444 2.660144 2.162618 3.405636 16 H 7.105339 5.879234 4.599885 3.427517 3.872724 17 N 8.030004 6.602781 5.672918 4.246032 3.707302 18 O 8.808488 7.428044 6.353483 4.964394 4.704405 19 O 8.579975 7.126053 6.380139 4.969907 4.108467 20 H 6.508220 5.065769 4.648975 3.422675 2.136682 21 H 4.141989 2.745634 2.768231 2.173458 1.081339 22 H 2.742746 2.126749 1.084903 2.133122 3.447970 23 H 2.142668 1.079051 2.121653 2.750446 2.740541 24 C 1.404665 2.473675 3.733990 4.932632 5.286576 25 C 2.434660 3.757408 4.916755 6.202248 6.649031 26 H 3.418387 4.624179 5.852643 7.069395 7.374752 27 H 2.153021 2.667594 4.005634 4.979971 5.037358 28 H 2.156171 2.766952 2.779934 4.136675 5.269138 29 H 3.405189 4.658818 5.064799 6.472661 7.505171 30 H 6.043398 7.502473 8.271947 9.692387 10.505658 31 H 5.130511 6.530529 7.188041 8.612694 9.512071 32 H 5.119388 6.509240 7.061105 8.463492 9.414566 33 O 2.793605 2.233896 2.989464 3.650965 3.773471 34 H 3.391366 2.518007 2.824023 3.183162 3.304522 35 H 3.324482 2.739385 2.357957 2.770784 3.466322 36 O 4.076334 3.654579 3.325530 3.624847 4.215696 37 H 4.820161 4.162326 3.673196 3.591459 4.008796 11 12 13 14 15 11 C 0.000000 12 C 1.403788 0.000000 13 C 2.431186 1.402950 0.000000 14 C 2.783832 2.399488 1.373554 0.000000 15 H 3.867608 3.380321 2.124800 1.083777 0.000000 16 H 3.406882 2.151956 1.080528 2.139458 2.457176 17 N 2.452970 1.424377 2.444367 3.698258 4.566968 18 O 3.574405 2.299901 2.720599 4.093108 4.743682 19 O 2.735874 2.299324 3.566925 4.697929 5.652150 20 H 1.080438 2.151523 3.405946 3.864137 4.947905 21 H 2.115233 3.377264 3.873493 3.410713 4.313477 22 H 4.574510 4.792937 3.979861 2.607869 2.342508 23 H 4.071429 5.107008 5.135336 4.152358 4.656537 24 C 6.638504 7.572725 7.362350 6.165702 6.311596 25 C 8.005353 8.899262 8.605642 7.356247 7.376117 26 H 8.702326 9.681616 9.486092 8.279856 8.362779 27 H 6.326295 7.402608 7.393274 6.318779 6.638343 28 H 6.525750 6.885355 6.094803 4.725403 4.315500 29 H 8.817083 9.259318 8.480296 7.106802 6.639244 30 H 11.867275 12.505856 11.870360 10.507974 10.136346 31 H 10.862600 11.426048 10.726924 9.356650 8.936533 32 H 10.741059 11.243865 10.499109 9.137176 8.674677 33 O 4.959641 5.870846 5.813729 4.836973 5.206177 34 H 4.368328 5.171940 5.111046 4.234019 4.653446 35 H 4.463569 4.881149 4.438616 3.428499 3.572849 36 O 5.061574 5.401508 4.976889 4.108381 4.203488 37 H 4.619877 4.863214 4.541304 3.912130 4.141244 16 17 18 19 20 16 H 0.000000 17 N 2.657402 0.000000 18 O 2.407530 1.246688 0.000000 19 O 3.894598 1.243994 2.182831 0.000000 20 H 4.292646 2.669189 3.907954 2.430142 0.000000 21 H 4.953799 4.566336 5.651038 4.748676 2.439713 22 H 4.655980 6.189292 6.694566 7.036586 5.538200 23 H 6.158344 6.442052 7.398868 6.787118 4.543570 24 C 8.288782 8.949051 9.825306 9.359747 7.129949 25 C 9.486451 10.287387 11.128050 10.727297 8.509977 26 H 10.399536 11.041149 11.936721 11.396367 9.111393 27 H 8.384441 8.719302 9.689055 8.993216 6.669156 28 H 6.719723 8.290666 8.807487 9.091896 7.401044 29 H 9.077790 10.672345 11.198893 11.441182 9.629212 30 H 12.540780 13.927440 14.562999 14.570967 12.537559 31 H 11.362156 12.847273 13.434952 13.544971 11.589055 32 H 11.095799 12.654011 13.201665 13.384084 11.499422 33 O 6.754675 7.155379 8.041667 7.527464 5.420252 34 H 6.020225 6.418211 7.261623 6.830821 4.879221 35 H 5.193258 6.167029 6.805708 6.819156 5.233439 36 O 5.637360 6.582421 7.164596 7.212788 5.771833 37 H 5.163202 5.927588 6.487978 6.529232 5.287788 21 22 23 24 25 21 H 0.000000 22 H 3.829913 0.000000 23 H 2.114170 3.071858 0.000000 24 C 4.704595 4.106372 2.597011 0.000000 25 C 6.087164 5.087465 3.978717 1.382901 0.000000 26 H 6.709221 6.107218 4.654688 2.151121 1.083246 27 H 4.284657 4.614025 2.328737 1.084134 2.131750 28 H 5.338488 2.134800 3.817541 3.385490 3.856166 29 H 7.399126 4.506844 5.529395 3.856999 3.401676 30 H 10.154100 7.923890 8.067111 5.621602 4.358321 31 H 9.244715 6.749791 7.233474 5.041364 4.029400 32 H 9.209723 6.580852 7.208739 5.028347 4.016642 33 O 3.299584 3.596546 2.330368 3.392408 4.501020 34 H 3.038095 3.425736 2.670385 4.196753 5.352466 35 H 3.657733 2.652122 3.014228 4.079364 5.082550 36 O 4.407743 3.523904 3.841203 4.659156 5.526683 37 H 4.318395 3.966972 4.220358 5.422323 6.380088 26 27 28 29 30 26 H 0.000000 27 H 2.466959 0.000000 28 H 4.939270 4.289630 0.000000 29 H 4.293404 4.941110 2.427435 0.000000 30 H 4.426383 6.489811 5.941905 3.625750 0.000000 31 H 4.463564 6.030045 4.649295 2.329714 1.779972 32 H 4.448083 6.015293 4.655935 2.355783 1.780549 33 O 5.227943 3.420349 3.806667 5.464342 8.105341 34 H 6.129070 4.227807 4.046971 5.977910 8.858928 35 H 5.857058 4.236064 3.892050 5.593353 8.345428 36 O 6.214719 4.784948 4.612689 6.066548 8.594760 37 H 7.041795 5.427411 5.357419 6.968892 9.556696 31 32 33 34 35 31 H 0.000000 32 H 1.786710 0.000000 33 O 6.925958 7.452325 0.000000 34 H 7.595830 8.090886 0.965729 0.000000 35 H 7.679023 7.009744 4.924773 4.978540 0.000000 36 O 8.090378 7.225137 5.857661 5.940750 0.974214 37 H 9.028614 8.184492 6.267959 6.239635 1.532882 36 37 36 O 0.000000 37 H 0.964296 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.999847 -0.929942 -0.670187 2 8 0 -6.317575 -0.082158 0.254326 3 6 0 -4.965760 0.047267 0.140599 4 6 0 -4.189237 -0.578241 -0.838271 5 6 0 -2.813255 -0.380165 -0.858849 6 6 0 -2.171831 0.436809 0.077930 7 6 0 -0.723272 0.648312 0.111082 8 6 0 0.193761 -0.207186 -0.465758 9 6 0 1.612050 -0.122269 -0.324372 10 6 0 2.273932 0.864167 0.458418 11 6 0 3.642972 0.899635 0.566696 12 6 0 4.424688 -0.049158 -0.111047 13 6 0 3.808634 -1.033036 -0.898911 14 6 0 2.438999 -1.062800 -0.998238 15 1 0 1.969172 -1.825598 -1.608135 16 1 0 4.418177 -1.757284 -1.419932 17 7 0 5.844946 -0.015789 -0.008085 18 8 0 6.510987 -0.863833 -0.633740 19 8 0 6.374974 0.854795 0.705129 20 1 0 4.127778 1.657264 1.165285 21 1 0 1.695454 1.613833 0.980585 22 1 0 -0.162827 -0.970219 -1.149602 23 1 0 -0.394398 1.303734 0.902672 24 6 0 -2.976310 1.062697 1.044450 25 6 0 -4.345624 0.873354 1.083726 26 1 0 -4.953779 1.357377 1.838239 27 1 0 -2.512686 1.709068 1.781066 28 1 0 -2.239435 -0.871412 -1.634688 29 1 0 -4.641903 -1.215090 -1.584985 30 1 0 -8.049996 -0.885566 -0.392347 31 1 0 -6.878768 -0.573444 -1.695845 32 1 0 -6.644987 -1.960538 -0.594188 33 8 0 -0.747713 2.575991 -1.017523 34 1 0 0.093917 2.430978 -1.468368 35 1 0 0.064544 -1.632090 1.408519 36 8 0 0.049886 -2.319326 2.098870 37 1 0 0.971257 -2.410905 2.368231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8901404 0.0962828 0.0939256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.1708397287 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.12D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.81D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999844 0.017645 -0.000303 -0.000595 Ang= 2.02 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= 27126147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 986. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1333 959. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2862 632. Error on total polarization charges = 0.02508 SCF Done: E(RB3LYP) = -1012.42247064 A.U. after 14 cycles NFock= 14 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 -0.000149763 -0.000085989 -0.000163190 2 8 0.000521468 0.000229091 0.000132929 3 6 -0.000282077 0.000071108 0.000076561 4 6 -0.000008857 -0.000025763 -0.000045393 5 6 -0.000177900 -0.000041617 -0.000041783 6 6 -0.000120940 -0.000261492 0.000495340 7 6 -0.000421602 0.000025671 0.000361242 8 6 -0.000520373 -0.000281637 0.000245849 9 6 0.000933450 -0.000033868 -0.000208819 10 6 -0.000153445 0.000004603 -0.000145971 11 6 0.000743304 -0.000245461 0.000000140 12 6 -0.000125340 -0.000724788 -0.000545148 13 6 -0.000344047 -0.000110510 -0.000059954 14 6 -0.000143717 0.000032471 0.000108213 15 1 -0.000005547 -0.000008102 -0.000016515 16 1 -0.000118566 0.000087211 0.000026775 17 7 -0.002455425 -0.001446303 -0.000291825 18 8 0.000767824 0.002875213 0.001383578 19 8 0.001727246 -0.000649296 -0.000509770 20 1 0.000137785 0.000075056 0.000053359 21 1 -0.000157227 0.000095360 -0.000001774 22 1 0.000222778 0.000120059 -0.000100358 23 1 0.000356225 0.000051542 -0.000090162 24 6 -0.000027493 0.000070699 0.000061430 25 6 -0.000073381 -0.000065006 -0.000133656 26 1 -0.000000777 -0.000008271 0.000006251 27 1 0.000171169 -0.000028077 -0.000020292 28 1 -0.000023991 0.000003707 0.000031567 29 1 0.000003647 -0.000021951 0.000027790 30 1 -0.000037538 -0.000064271 -0.000019478 31 1 -0.000041407 -0.000003525 -0.000025366 32 1 -0.000005855 -0.000063680 -0.000051906 33 8 0.000343699 0.000272402 -0.000790723 34 1 -0.000245143 0.000177656 0.000524278 35 1 -0.000222338 -0.001611690 0.001639696 36 8 -0.000285118 0.001648221 -0.001982621 37 1 0.000219271 -0.000058772 0.000069706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002875213 RMS 0.000603906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003291471 RMS 0.000462677 Search for a saddle point. Step number 104 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 62 63 88 90 91 94 95 100 103 104 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05767 -0.00365 0.00024 0.00125 0.00203 Eigenvalues --- 0.00400 0.00531 0.00607 0.00816 0.01055 Eigenvalues --- 0.01178 0.01269 0.01431 0.01524 0.01616 Eigenvalues --- 0.01709 0.01720 0.01732 0.01808 0.01940 Eigenvalues --- 0.02038 0.02112 0.02210 0.02253 0.02349 Eigenvalues --- 0.02442 0.02548 0.02647 0.02686 0.02711 Eigenvalues --- 0.02727 0.02883 0.03752 0.04589 0.06084 Eigenvalues --- 0.06698 0.07424 0.08412 0.08495 0.09491 Eigenvalues --- 0.10284 0.10425 0.10481 0.10828 0.11114 Eigenvalues --- 0.11255 0.11577 0.11786 0.11914 0.12597 Eigenvalues --- 0.12894 0.14081 0.14826 0.15454 0.15645 Eigenvalues --- 0.16312 0.16761 0.17101 0.17356 0.18031 Eigenvalues --- 0.18844 0.19330 0.19381 0.19845 0.22180 Eigenvalues --- 0.23217 0.23958 0.26325 0.27792 0.27925 Eigenvalues --- 0.29373 0.29833 0.30419 0.32132 0.33046 Eigenvalues --- 0.33227 0.33483 0.33812 0.33864 0.34092 Eigenvalues --- 0.34656 0.34721 0.34829 0.35179 0.35250 Eigenvalues --- 0.35782 0.35945 0.36027 0.36661 0.37782 Eigenvalues --- 0.39074 0.39514 0.41156 0.41596 0.42631 Eigenvalues --- 0.42985 0.43125 0.43486 0.43788 0.44997 Eigenvalues --- 0.45836 0.47499 0.48187 0.48770 0.54724 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D36 1 -0.84760 0.18928 0.18061 -0.13413 -0.12628 D37 R14 D24 D38 D32 1 -0.12567 0.11780 -0.11708 0.11094 0.10407 RFO step: Lambda0=1.516170761D-05 Lambda=-3.66942600D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12963102 RMS(Int)= 0.01074818 Iteration 2 RMS(Cart)= 0.01228363 RMS(Int)= 0.00055663 Iteration 3 RMS(Cart)= 0.00039608 RMS(Int)= 0.00038988 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00038988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69838 0.00040 0.00000 0.00253 0.00253 2.70091 R2 2.05449 0.00002 0.00000 0.00009 0.00009 2.05458 R3 2.06467 0.00001 0.00000 -0.00016 -0.00016 2.06451 R4 2.06476 0.00005 0.00000 0.00033 0.00033 2.06509 R5 2.57523 -0.00030 0.00000 -0.00380 -0.00380 2.57142 R6 2.64051 -0.00003 0.00000 -0.00075 -0.00075 2.63976 R7 2.64324 -0.00001 0.00000 0.00100 0.00100 2.64424 R8 2.62732 -0.00004 0.00000 0.00053 0.00053 2.62785 R9 2.04236 -0.00000 0.00000 -0.00014 -0.00014 2.04222 R10 2.64320 0.00015 0.00000 0.00033 0.00032 2.64353 R11 2.04625 -0.00003 0.00000 -0.00078 -0.00078 2.04548 R12 2.76711 0.00031 0.00000 0.00466 0.00466 2.77177 R13 2.65443 -0.00007 0.00000 0.00072 0.00072 2.65515 R14 2.60862 0.00038 0.00000 0.01102 0.01102 2.61964 R15 2.03911 0.00010 0.00000 0.00233 0.00233 2.04144 R16 4.22145 0.00051 0.00000 -0.07603 -0.07603 4.14542 R17 2.69824 0.00078 0.00000 0.00559 0.00559 2.70383 R18 2.05017 -0.00013 0.00000 -0.00210 -0.00210 2.04807 R19 4.45589 -0.00022 0.00000 0.02087 0.02087 4.47676 R20 2.68840 -0.00013 0.00000 0.00241 0.00242 2.69082 R21 2.68749 -0.00002 0.00000 0.00292 0.00292 2.69042 R22 2.59606 0.00013 0.00000 -0.00043 -0.00043 2.59563 R23 2.04343 0.00016 0.00000 0.00144 0.00144 2.04487 R24 2.65278 -0.00045 0.00000 -0.00053 -0.00053 2.65225 R25 2.04173 0.00015 0.00000 0.00104 0.00104 2.04277 R26 2.65119 0.00032 0.00000 0.00311 0.00311 2.65430 R27 2.69168 0.00008 0.00000 -0.01106 -0.01106 2.68062 R28 2.59564 0.00020 0.00000 -0.00052 -0.00052 2.59512 R29 2.04190 -0.00014 0.00000 -0.00049 -0.00049 2.04141 R30 2.04804 0.00001 0.00000 0.00023 0.00023 2.04827 R31 2.35590 -0.00235 0.00000 -0.01156 -0.01156 2.34434 R32 2.35081 0.00005 0.00000 0.00512 0.00512 2.35593 R33 2.61330 0.00011 0.00000 -0.00080 -0.00080 2.61250 R34 2.04872 0.00005 0.00000 -0.00011 -0.00011 2.04861 R35 2.04704 -0.00000 0.00000 0.00009 0.00009 2.04713 R36 1.82496 -0.00049 0.00000 -0.00310 -0.00310 1.82186 R37 1.84100 -0.00248 0.00000 -0.00921 -0.00921 1.83179 R38 1.82226 0.00024 0.00000 0.00100 0.00100 1.82325 A1 1.84609 0.00009 0.00000 0.00116 0.00116 1.84726 A2 1.94027 0.00002 0.00000 0.00154 0.00154 1.94181 A3 1.93885 0.00006 0.00000 -0.00110 -0.00110 1.93775 A4 1.91095 -0.00005 0.00000 -0.00190 -0.00190 1.90905 A5 1.91180 -0.00006 0.00000 0.00069 0.00069 1.91249 A6 1.91460 -0.00005 0.00000 -0.00038 -0.00038 1.91422 A7 2.06727 0.00003 0.00000 0.00064 0.00064 2.06791 A8 2.17392 -0.00007 0.00000 0.00004 0.00004 2.17396 A9 2.02597 0.00007 0.00000 0.00085 0.00086 2.02682 A10 2.08329 0.00001 0.00000 -0.00089 -0.00091 2.08238 A11 2.09047 -0.00003 0.00000 0.00029 0.00027 2.09074 A12 2.11185 0.00001 0.00000 0.00044 0.00044 2.11229 A13 2.08087 0.00002 0.00000 -0.00072 -0.00073 2.08015 A14 2.12604 0.00005 0.00000 0.00092 0.00090 2.12694 A15 2.06058 -0.00004 0.00000 -0.00263 -0.00262 2.05795 A16 2.09651 -0.00001 0.00000 0.00175 0.00176 2.09827 A17 2.15697 0.00017 0.00000 0.00702 0.00703 2.16400 A18 2.04705 -0.00003 0.00000 -0.00151 -0.00153 2.04552 A19 2.07902 -0.00014 0.00000 -0.00558 -0.00557 2.07345 A20 2.16301 0.00003 0.00000 0.00267 0.00258 2.16559 A21 1.98870 0.00012 0.00000 -0.00061 -0.00081 1.98790 A22 1.67336 0.00033 0.00000 0.01178 0.01179 1.68515 A23 2.07203 -0.00019 0.00000 -0.01142 -0.01149 2.06054 A24 1.90809 -0.00017 0.00000 -0.00592 -0.00592 1.90217 A25 1.42004 -0.00006 0.00000 0.02021 0.02023 1.44028 A26 2.19153 -0.00018 0.00000 -0.00763 -0.00936 2.18216 A27 2.07250 0.00024 0.00000 0.00531 0.00712 2.07962 A28 1.57674 -0.00051 0.00000 -0.08327 -0.08349 1.49325 A29 2.01609 -0.00006 0.00000 -0.00043 -0.00115 2.01494 A30 1.58246 0.00054 0.00000 -0.03137 -0.03198 1.55048 A31 1.62883 -0.00001 0.00000 0.16054 0.16051 1.78934 A32 2.16260 -0.00037 0.00000 -0.00070 -0.00071 2.16188 A33 2.08441 0.00031 0.00000 0.00142 0.00140 2.08582 A34 2.03617 0.00006 0.00000 -0.00069 -0.00069 2.03548 A35 2.12341 -0.00003 0.00000 -0.00128 -0.00129 2.12213 A36 2.09153 -0.00008 0.00000 0.00084 0.00082 2.09235 A37 2.06822 0.00011 0.00000 0.00051 0.00048 2.06870 A38 2.09375 0.00009 0.00000 0.00202 0.00202 2.09577 A39 2.10475 0.00003 0.00000 0.00217 0.00217 2.10691 A40 2.08467 -0.00013 0.00000 -0.00416 -0.00417 2.08050 A41 2.09508 0.00003 0.00000 0.00012 0.00011 2.09519 A42 2.09962 -0.00178 0.00000 -0.02265 -0.02266 2.07696 A43 2.08848 0.00176 0.00000 0.02256 0.02256 2.11103 A44 2.08710 -0.00011 0.00000 -0.00167 -0.00167 2.08543 A45 2.08648 0.00010 0.00000 0.00194 0.00194 2.08842 A46 2.10960 0.00000 0.00000 -0.00027 -0.00027 2.10934 A47 2.13084 -0.00004 0.00000 0.00154 0.00154 2.13238 A48 2.07151 0.00002 0.00000 -0.00087 -0.00087 2.07064 A49 2.08084 0.00002 0.00000 -0.00067 -0.00067 2.08017 A50 2.07201 0.00212 0.00000 0.02296 0.02295 2.09496 A51 2.07450 0.00117 0.00000 0.01231 0.01230 2.08680 A52 2.13667 -0.00329 0.00000 -0.03524 -0.03525 2.10142 A53 2.12425 -0.00004 0.00000 0.00077 0.00074 2.12499 A54 2.08088 -0.00015 0.00000 -0.00427 -0.00426 2.07662 A55 2.07805 0.00019 0.00000 0.00352 0.00352 2.08157 A56 2.09521 0.00004 0.00000 0.00056 0.00055 2.09576 A57 2.07674 -0.00002 0.00000 -0.00049 -0.00048 2.07626 A58 2.11123 -0.00002 0.00000 -0.00008 -0.00007 2.11116 A59 1.66770 -0.00030 0.00000 -0.00306 -0.00306 1.66463 A60 1.82406 0.00005 0.00000 0.00518 0.00518 1.82924 A61 3.16562 -0.00014 0.00000 -0.02197 -0.02189 3.14373 A62 3.00071 0.00049 0.00000 0.03501 0.03491 3.03562 D1 3.13708 -0.00005 0.00000 -0.00299 -0.00299 3.13409 D2 -1.07333 -0.00005 0.00000 -0.00375 -0.00375 -1.07708 D3 1.06404 -0.00006 0.00000 -0.00392 -0.00392 1.06012 D4 0.01896 -0.00011 0.00000 0.04818 0.04818 0.06714 D5 -3.12528 -0.00010 0.00000 0.04482 0.04482 -3.08046 D6 -3.13730 0.00001 0.00000 -0.01222 -0.01222 3.13367 D7 0.00656 -0.00001 0.00000 -0.02004 -0.02005 -0.01349 D8 0.00703 -0.00001 0.00000 -0.00877 -0.00876 -0.00174 D9 -3.13231 -0.00003 0.00000 -0.01659 -0.01659 3.13429 D10 3.14143 -0.00001 0.00000 0.01238 0.01238 -3.12937 D11 -0.00036 -0.00000 0.00000 0.01128 0.01127 0.01091 D12 -0.00266 0.00001 0.00000 0.00921 0.00921 0.00655 D13 3.13873 0.00001 0.00000 0.00810 0.00810 -3.13635 D14 -0.00217 0.00000 0.00000 -0.00296 -0.00297 -0.00514 D15 -3.13251 -0.00000 0.00000 -0.00748 -0.00748 -3.14000 D16 3.13720 0.00002 0.00000 0.00472 0.00472 -3.14127 D17 0.00686 0.00002 0.00000 0.00020 0.00020 0.00706 D18 3.11640 0.00004 0.00000 0.00980 0.00978 3.12618 D19 -0.00684 0.00001 0.00000 0.01377 0.01377 0.00693 D20 -0.03667 0.00004 0.00000 0.01438 0.01437 -0.02230 D21 3.12327 0.00002 0.00000 0.01835 0.01836 -3.14155 D22 -0.36369 -0.00008 0.00000 0.11055 0.11051 -0.25317 D23 -3.13553 0.00007 0.00000 0.14099 0.14102 -2.99451 D24 1.69664 -0.00001 0.00000 0.11376 0.11378 1.81041 D25 2.75924 -0.00005 0.00000 0.10655 0.10651 2.86575 D26 -0.01260 0.00010 0.00000 0.13699 0.13702 0.12442 D27 -1.46362 0.00001 0.00000 0.10976 0.10977 -1.35385 D28 0.01133 -0.00002 0.00000 -0.01332 -0.01332 -0.00199 D29 -3.13329 -0.00001 0.00000 -0.00745 -0.00745 -3.14074 D30 -3.11277 -0.00004 0.00000 -0.00967 -0.00968 -3.12245 D31 0.02580 -0.00004 0.00000 -0.00380 -0.00382 0.02199 D32 -3.00673 0.00009 0.00000 -0.00302 -0.00322 -3.00995 D33 0.22293 0.00010 0.00000 0.03637 0.03642 0.25935 D34 -1.41735 0.00039 0.00000 -0.10129 -0.10124 -1.51859 D35 -0.25127 0.00000 0.00000 -0.03252 -0.03265 -0.28392 D36 2.97839 0.00002 0.00000 0.00686 0.00699 2.98538 D37 1.33812 0.00030 0.00000 -0.13079 -0.13068 1.20744 D38 1.33020 -0.00023 0.00000 -0.01571 -0.01589 1.31432 D39 -1.72332 -0.00021 0.00000 0.02367 0.02376 -1.69957 D40 2.91959 0.00007 0.00000 -0.11398 -0.11391 2.80568 D41 -2.54666 -0.00020 0.00000 -0.27306 -0.27296 -2.81962 D42 -0.29335 -0.00007 0.00000 -0.26619 -0.26619 -0.55954 D43 1.75744 -0.00029 0.00000 -0.27196 -0.27205 1.48539 D44 0.01489 -0.00020 0.00000 0.06298 0.06305 0.07794 D45 -3.12235 -0.00020 0.00000 0.05418 0.05425 -3.06810 D46 3.07093 -0.00020 0.00000 0.02500 0.02511 3.09605 D47 -0.06631 -0.00020 0.00000 0.01620 0.01631 -0.05000 D48 -1.57155 0.00005 0.00000 0.18797 0.18779 -1.38376 D49 1.57439 0.00005 0.00000 0.17918 0.17899 1.75338 D50 -2.19402 0.00011 0.00000 0.18475 0.18116 -2.01287 D51 -0.00161 -0.00006 0.00000 0.17231 0.17339 0.17178 D52 2.01476 -0.00010 0.00000 0.17396 0.17648 2.19124 D53 3.13682 -0.00002 0.00000 -0.00309 -0.00308 3.13374 D54 -0.01184 -0.00003 0.00000 0.00870 0.00870 -0.00314 D55 -0.00901 -0.00002 0.00000 0.00549 0.00549 -0.00352 D56 3.12551 -0.00003 0.00000 0.01728 0.01728 -3.14040 D57 -3.13975 0.00003 0.00000 0.00575 0.00576 -3.13399 D58 0.00154 0.00001 0.00000 0.00426 0.00426 0.00580 D59 0.00588 0.00002 0.00000 -0.00242 -0.00241 0.00347 D60 -3.13602 0.00001 0.00000 -0.00390 -0.00391 -3.13993 D61 0.00611 0.00000 0.00000 -0.00388 -0.00390 0.00221 D62 3.14054 0.00000 0.00000 0.00189 0.00187 -3.14078 D63 -3.12851 0.00001 0.00000 -0.01552 -0.01552 3.13915 D64 0.00592 0.00001 0.00000 -0.00975 -0.00976 -0.00384 D65 0.00028 0.00000 0.00000 -0.00095 -0.00094 -0.00066 D66 3.13723 0.00001 0.00000 0.00602 0.00594 -3.14002 D67 -3.13423 0.00000 0.00000 -0.00668 -0.00665 -3.14088 D68 0.00272 0.00001 0.00000 0.00029 0.00023 0.00295 D69 -0.00336 0.00000 0.00000 0.00394 0.00395 0.00059 D70 3.13784 -0.00001 0.00000 0.00309 0.00311 3.14096 D71 -3.14034 0.00001 0.00000 -0.00287 -0.00295 3.13990 D72 0.00086 -0.00001 0.00000 -0.00372 -0.00378 -0.00292 D73 -3.12843 0.00011 0.00000 -0.01748 -0.01748 3.13728 D74 0.01692 -0.00024 0.00000 -0.02540 -0.02539 -0.00848 D75 0.00854 0.00011 0.00000 -0.01060 -0.01060 -0.00205 D76 -3.12930 -0.00024 0.00000 -0.01851 -0.01851 3.13538 D77 0.00011 -0.00002 0.00000 -0.00218 -0.00219 -0.00208 D78 -3.14118 -0.00000 0.00000 -0.00068 -0.00068 3.14133 D79 -3.14109 -0.00000 0.00000 -0.00132 -0.00135 3.14075 D80 0.00081 0.00001 0.00000 0.00018 0.00016 0.00097 D81 -0.00674 0.00001 0.00000 0.00205 0.00206 -0.00469 D82 3.13506 0.00000 0.00000 0.00318 0.00319 3.13824 D83 3.13787 -0.00000 0.00000 -0.00380 -0.00381 3.13406 D84 -0.00352 -0.00001 0.00000 -0.00267 -0.00268 -0.00620 Item Value Threshold Converged? Maximum Force 0.003291 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.716639 0.001800 NO RMS Displacement 0.132739 0.001200 NO Predicted change in Energy=-1.353435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.112611 -0.932860 -0.281170 2 8 0 -6.396493 0.121933 0.364870 3 6 0 -5.042956 0.163946 0.231541 4 6 0 -4.297165 -0.712302 -0.560495 5 6 0 -2.915399 -0.573084 -0.631944 6 6 0 -2.237265 0.431441 0.066605 7 6 0 -0.781579 0.609297 0.039712 8 6 0 0.108790 -0.343303 -0.430922 9 6 0 1.533307 -0.258027 -0.327590 10 6 0 2.218075 0.784472 0.359312 11 6 0 3.589067 0.815403 0.437113 12 6 0 4.351082 -0.194354 -0.170803 13 6 0 3.712763 -1.239033 -0.859340 14 6 0 2.341607 -1.262114 -0.932075 15 1 0 1.854116 -2.070409 -1.464844 16 1 0 4.305421 -2.012656 -1.325432 17 7 0 5.765329 -0.140933 -0.074589 18 8 0 6.457327 -1.025929 -0.600836 19 8 0 6.305096 0.801769 0.537156 20 1 0 4.094422 1.613303 0.962949 21 1 0 1.655270 1.574429 0.839060 22 1 0 -0.266534 -1.170049 -1.022723 23 1 0 -0.416906 1.340552 0.746318 24 6 0 -3.010540 1.297792 0.857573 25 6 0 -4.384408 1.171249 0.945413 26 1 0 -4.967812 1.844550 1.561718 27 1 0 -2.514619 2.087302 1.410709 28 1 0 -2.367755 -1.267590 -1.255946 29 1 0 -4.776529 -1.504278 -1.118072 30 1 0 -8.159858 -0.774271 -0.035794 31 1 0 -6.984184 -0.892729 -1.365346 32 1 0 -6.793023 -1.909240 0.091331 33 8 0 -0.765077 2.333377 -1.316543 34 1 0 0.162923 2.245767 -1.562730 35 1 0 0.049895 -1.218491 1.769699 36 8 0 0.036052 -1.666673 2.629095 37 1 0 0.929902 -1.561179 2.976640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429258 0.000000 3 C 2.397776 1.360737 0.000000 4 C 2.837852 2.441194 1.396902 0.000000 5 C 4.227183 3.687100 2.411497 1.390599 0.000000 6 C 5.074570 4.181380 2.823235 2.438153 1.398894 7 C 6.524046 5.645397 4.288877 3.803448 2.530283 8 C 7.246974 6.570269 5.218873 4.423278 3.039560 9 C 8.672338 7.969040 6.613464 5.852778 4.470220 10 C 9.509003 8.640010 7.288617 6.747942 5.401675 11 C 10.867302 10.009872 8.659011 8.094551 6.736382 12 C 11.487987 10.765564 9.409474 8.672503 7.290942 13 C 10.845126 10.273655 8.934259 8.032789 6.665412 14 C 9.482317 8.941591 7.610481 6.671856 5.310457 15 H 9.115772 8.730794 7.445781 6.364005 5.067936 16 H 11.516419 11.042851 9.723883 8.733873 7.395507 17 N 12.903920 12.172598 10.816916 10.090409 8.709330 18 O 13.574022 12.941054 11.591599 10.759140 9.383711 19 O 13.554094 12.720937 11.370070 10.765928 9.395453 20 H 11.559773 10.613255 9.280477 8.840138 7.514090 21 H 9.187881 8.195456 6.872028 6.528352 5.259912 22 H 6.890205 6.416465 5.115361 4.082790 2.743275 23 H 7.145390 6.114409 4.801014 4.580216 3.435706 24 C 4.806197 3.618022 2.410028 2.776112 2.393301 25 C 3.657167 2.342345 1.399270 2.413116 2.772858 26 H 3.963635 2.537910 2.144632 3.389844 3.856100 27 H 5.755463 4.474975 3.388542 3.860168 3.377974 28 H 4.855502 4.559447 3.379144 2.124764 1.082419 29 H 2.546410 2.732758 2.162270 1.080698 2.137112 30 H 1.087238 2.018209 3.266007 3.898660 5.282067 31 H 1.092493 2.090111 2.726715 2.810766 4.146693 32 H 1.092800 2.087516 2.716707 2.843738 4.164662 33 O 7.213285 6.279370 5.040162 4.724766 3.679683 34 H 8.042354 7.159068 5.886812 5.444909 4.276488 35 H 7.455812 6.732474 5.496743 4.958121 3.870065 36 O 7.753161 7.050068 5.907262 5.464529 4.532259 37 H 8.700008 7.958032 6.796077 6.368214 5.365124 6 7 8 9 10 6 C 0.000000 7 C 1.466757 0.000000 8 C 2.520265 1.386254 0.000000 9 C 3.853306 2.499172 1.430803 0.000000 10 C 4.478880 3.021714 2.519014 1.423919 0.000000 11 C 5.850714 4.393513 3.769405 2.441960 1.373546 12 C 6.622258 5.199460 4.252869 2.822852 2.406002 13 C 6.249055 4.942037 3.738248 2.448502 2.795313 14 C 4.983128 3.768401 2.465936 1.423708 2.423109 15 H 5.034281 4.048630 2.664217 2.163561 3.407397 16 H 7.121665 5.883522 4.604194 3.429144 3.875474 17 N 8.024279 6.590745 5.671363 4.241195 3.691566 18 O 8.841117 7.448895 6.387392 4.991024 4.708577 19 O 8.563323 7.106720 6.375153 4.963963 4.090926 20 H 6.503114 5.063179 4.653649 3.424423 2.138227 21 H 4.129763 2.740196 2.771670 2.175739 1.082099 22 H 2.763184 2.135442 1.083792 2.134109 3.450138 23 H 2.145274 1.080284 2.120758 2.740814 2.720684 24 C 1.405044 2.472082 3.752816 4.946891 5.277326 25 C 2.435127 3.757187 4.937306 6.219543 6.639720 26 H 3.418790 4.622433 5.876155 7.089065 7.362507 27 H 2.150678 2.658488 4.022651 4.990787 5.020079 28 H 2.157052 2.778019 2.769159 4.135135 5.277295 29 H 3.405631 4.665542 5.068173 6.480126 7.506365 30 H 6.044943 7.507260 8.289294 9.711287 10.501775 31 H 5.131972 6.534720 7.175325 8.603919 9.511520 32 H 5.121945 6.517910 7.096472 8.498809 9.408920 33 O 2.774490 2.193661 2.951708 3.602217 3.755900 34 H 3.421610 2.477486 2.826165 3.110066 3.170690 35 H 3.294527 2.650475 2.368999 2.742558 3.271400 36 O 4.017015 3.543087 3.334711 3.601117 3.990144 37 H 4.740231 4.033074 3.710650 3.602810 3.743244 11 12 13 14 15 11 C 0.000000 12 C 1.403509 0.000000 13 C 2.432446 1.404595 0.000000 14 C 2.783327 2.399508 1.373278 0.000000 15 H 3.867222 3.380675 2.124239 1.083896 0.000000 16 H 3.408466 2.154408 1.080268 2.138833 2.455945 17 N 2.431570 1.418522 2.456559 3.703269 4.577474 18 O 3.562971 2.304932 2.764936 4.135777 4.798646 19 O 2.717906 2.304699 3.582634 4.703988 5.662918 20 H 1.080986 2.149161 3.406203 3.864130 4.948018 21 H 2.115952 3.378730 3.877294 3.413789 4.316521 22 H 4.575893 4.795845 3.983248 2.611340 2.345907 23 H 4.052062 5.092225 5.127042 4.147321 4.656332 24 C 6.630558 7.581394 7.388239 6.196890 6.356357 25 C 7.997581 8.911767 8.638910 7.394964 7.432151 26 H 8.691608 9.695387 9.524830 8.324540 8.427673 27 H 6.310357 7.405740 7.416058 6.347453 6.681408 28 H 6.533684 6.890003 6.093505 4.720488 4.302598 29 H 8.819451 9.269655 8.497374 7.124682 6.663798 30 H 11.865409 12.525101 11.910221 10.550928 10.198129 31 H 10.860948 11.419410 10.714506 9.343155 8.916971 32 H 10.739228 11.278325 10.569981 9.214532 8.787529 33 O 4.933368 5.820415 5.746494 4.767269 5.125963 34 H 4.217082 5.043048 5.023938 4.177275 4.636712 35 H 4.293978 4.828521 4.508755 3.543082 3.800427 36 O 4.856892 5.350386 5.086281 4.261594 4.497632 37 H 4.378184 4.845521 4.750035 4.166582 4.565114 16 17 18 19 20 16 H 0.000000 17 N 2.683148 0.000000 18 O 2.475756 1.240570 0.000000 19 O 3.922872 1.246703 2.158398 0.000000 20 H 4.292876 2.635481 3.872246 2.393109 0.000000 21 H 4.957368 4.546406 5.647558 4.723244 2.442605 22 H 4.658798 6.192044 6.738626 7.036165 5.541469 23 H 6.151140 6.410048 7.393926 6.746803 4.524754 24 C 8.321530 8.941741 9.857340 9.334334 7.112744 25 C 9.529277 10.284911 11.169678 10.703677 8.490364 26 H 10.450192 11.037207 11.977065 11.367303 9.084936 27 H 8.414813 8.702223 9.707438 8.955617 6.641128 28 H 6.715000 8.295300 8.852663 9.094823 7.415036 29 H 9.098530 10.680746 11.255926 11.439407 9.630354 30 H 12.592853 13.939636 14.630267 14.561836 12.524590 31 H 11.345087 12.836718 13.463894 13.531290 11.594682 32 H 11.188984 12.683321 13.297786 13.383163 11.476257 33 O 6.678176 7.093015 7.997518 7.467889 5.415655 34 H 5.945651 6.268801 7.158824 6.649884 4.715480 35 H 5.321657 6.101534 6.834596 6.687911 5.002809 36 O 5.829708 6.516318 7.216355 7.054809 5.477650 37 H 5.486874 5.891387 6.605850 6.358248 4.913905 21 22 23 24 25 21 H 0.000000 22 H 3.832979 0.000000 23 H 2.087394 3.074936 0.000000 24 C 4.674041 4.141898 2.596372 0.000000 25 C 6.054055 5.129534 3.976101 1.382477 0.000000 26 H 6.667864 6.153791 4.650767 2.150738 1.083294 27 H 4.240024 4.646053 2.323672 1.084077 2.133486 28 H 5.352649 2.116373 3.823255 3.385458 3.854972 29 H 7.394379 4.523367 5.529495 3.856616 3.401496 30 H 10.130079 7.964623 8.064582 5.622012 4.359109 31 H 9.251294 6.732095 7.250918 5.052682 4.044557 32 H 9.168899 6.662024 7.186447 5.017904 4.002536 33 O 3.328770 3.550896 2.315667 3.292616 4.423408 34 H 2.906268 3.484802 2.547021 4.102120 5.303168 35 H 3.353166 2.810710 2.795338 4.065700 5.104248 36 O 4.041142 3.697832 3.576789 4.605221 5.516253 37 H 3.863605 4.192773 3.899779 5.309543 6.311413 26 27 28 29 30 26 H 0.000000 27 H 2.469794 0.000000 28 H 4.938111 4.288114 0.000000 29 H 4.293310 4.940690 2.424299 0.000000 30 H 4.427124 6.492279 5.939747 3.626452 0.000000 31 H 4.486218 6.046823 4.632916 2.304100 1.778750 32 H 4.425424 6.001487 4.670104 2.385979 1.781167 33 O 5.117256 3.249515 3.941980 5.555063 8.122843 34 H 6.020597 4.004458 4.340752 6.217616 8.984478 35 H 5.882419 4.199271 3.873237 5.631630 8.417670 36 O 6.205371 4.699225 4.585967 6.101521 8.664350 37 H 6.955862 5.256261 5.373595 7.023764 9.608211 31 32 33 34 35 31 H 0.000000 32 H 1.786546 0.000000 33 O 7.006242 7.504534 0.000000 34 H 7.808345 8.269533 0.964089 0.000000 35 H 7.707975 7.079518 4.775440 4.808217 0.000000 36 O 8.114078 7.289400 5.675408 5.735388 0.969340 37 H 9.051653 8.251650 6.039200 5.973858 1.532500 36 37 36 O 0.000000 37 H 0.964824 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.018983 -1.035654 -0.500621 2 8 0 -6.335510 0.001575 0.206345 3 6 0 -4.980756 0.074374 0.101709 4 6 0 -4.203523 -0.751130 -0.714248 5 6 0 -2.823579 -0.583544 -0.752135 6 6 0 -2.178102 0.400393 0.004259 7 6 0 -0.725846 0.605897 0.014072 8 6 0 0.191327 -0.307847 -0.481474 9 6 0 1.611749 -0.201309 -0.346386 10 6 0 2.263349 0.821208 0.400220 11 6 0 3.631789 0.873649 0.506301 12 6 0 4.424334 -0.093285 -0.131467 13 6 0 3.819238 -1.117054 -0.878891 14 6 0 2.450389 -1.161889 -0.979562 15 1 0 1.988602 -1.953888 -1.557767 16 1 0 4.435290 -1.857692 -1.367680 17 7 0 5.835234 -0.018427 -0.005129 18 8 0 6.553859 -0.865748 -0.557073 19 8 0 6.345215 0.905180 0.659053 20 1 0 4.111763 1.655908 1.077464 21 1 0 1.676570 1.578084 0.903974 22 1 0 -0.156869 -1.113536 -1.117266 23 1 0 -0.388627 1.310791 0.760009 24 6 0 -2.982600 1.215558 0.818162 25 6 0 -4.355200 1.060029 0.873148 26 1 0 -4.962905 1.693799 1.507621 27 1 0 -2.512410 1.988022 1.416027 28 1 0 -2.251069 -1.238797 -1.395957 29 1 0 -4.657031 -1.525553 -1.316335 30 1 0 -8.073512 -0.907585 -0.268991 31 1 0 -6.870958 -0.943885 -1.579142 32 1 0 -6.687804 -2.021962 -0.166362 33 8 0 -0.716868 2.389921 -1.262379 34 1 0 0.217112 2.330601 -1.493961 35 1 0 0.107799 -1.283201 1.675807 36 8 0 0.086373 -1.770203 2.513655 37 1 0 0.971334 -1.664295 2.883131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9108099 0.0957403 0.0941634 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.9873254552 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.13D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 5.53D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997233 0.074336 0.000099 -0.000156 Ang= 8.53 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= 26427072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1939 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-14 for 1291 1258. Error on total polarization charges = 0.02504 SCF Done: E(RB3LYP) = -1012.42164032 A.U. after 16 cycles NFock= 16 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 0.000044050 0.000198399 -0.000239656 2 8 -0.001044727 -0.000591210 0.000471985 3 6 0.000880719 0.000131518 -0.000458040 4 6 -0.000017333 -0.000291708 0.000465972 5 6 0.000784417 0.000664311 -0.000590918 6 6 0.000260086 0.000207363 0.001197816 7 6 0.001071962 -0.001276814 -0.000351737 8 6 0.002612793 0.002254856 0.000653322 9 6 -0.002716334 -0.000794374 0.000440437 10 6 0.000262246 0.000061979 -0.000191674 11 6 -0.001912961 0.000467243 0.000303826 12 6 -0.000690629 0.001488134 0.001236948 13 6 0.001204103 0.000452479 0.000327744 14 6 0.000047801 -0.000164157 0.000297065 15 1 0.000060359 0.000088399 -0.000010308 16 1 0.000343271 -0.000222398 -0.000176752 17 7 0.006045580 0.003355052 0.001326688 18 8 -0.001671291 -0.008332736 -0.005013725 19 8 -0.003659784 0.003268164 0.002236063 20 1 -0.000371490 -0.000301418 -0.000155771 21 1 0.000246850 0.000019703 -0.000482934 22 1 -0.000274180 -0.000156591 -0.000115666 23 1 -0.000655435 0.000174311 -0.000713574 24 6 -0.000018275 -0.000160286 -0.000109838 25 6 0.000006378 0.000335039 -0.000073953 26 1 -0.000013300 0.000016326 -0.000044291 27 1 -0.000250409 -0.000102451 0.000073008 28 1 0.000192955 -0.000109693 -0.000081803 29 1 -0.000043746 0.000049100 -0.000130013 30 1 0.000093540 0.000044090 0.000174865 31 1 0.000037059 0.000163743 0.000014333 32 1 0.000072938 0.000113285 -0.000062560 33 8 -0.001795391 -0.000508910 0.000598677 34 1 0.001170200 0.000068068 -0.000590025 35 1 -0.000073290 0.000272733 -0.002288017 36 8 0.000100020 -0.000868873 0.002415641 37 1 -0.000328753 -0.000012676 -0.000353133 ------------------------------------------------------------------- Cartesian Forces: Max 0.008332736 RMS 0.001456907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009249814 RMS 0.001243651 Search for a saddle point. Step number 105 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 104 105 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05769 -0.00044 0.00031 0.00200 0.00252 Eigenvalues --- 0.00402 0.00531 0.00605 0.00814 0.01057 Eigenvalues --- 0.01190 0.01271 0.01431 0.01524 0.01617 Eigenvalues --- 0.01709 0.01720 0.01732 0.01813 0.01942 Eigenvalues --- 0.02038 0.02112 0.02211 0.02252 0.02349 Eigenvalues --- 0.02441 0.02547 0.02646 0.02686 0.02710 Eigenvalues --- 0.02727 0.02883 0.03751 0.04608 0.06121 Eigenvalues --- 0.06781 0.07476 0.08412 0.08495 0.09601 Eigenvalues --- 0.10301 0.10428 0.10478 0.10829 0.11115 Eigenvalues --- 0.11256 0.11578 0.11786 0.11914 0.12592 Eigenvalues --- 0.12897 0.14082 0.14843 0.15304 0.15641 Eigenvalues --- 0.16313 0.16762 0.17100 0.17297 0.18031 Eigenvalues --- 0.18845 0.19332 0.19387 0.19846 0.22221 Eigenvalues --- 0.23254 0.23926 0.26340 0.27796 0.27929 Eigenvalues --- 0.29426 0.29870 0.30526 0.32136 0.33041 Eigenvalues --- 0.33232 0.33483 0.33822 0.33866 0.34146 Eigenvalues --- 0.34659 0.34724 0.34830 0.35180 0.35269 Eigenvalues --- 0.35778 0.35982 0.36027 0.36675 0.37781 Eigenvalues --- 0.39076 0.39514 0.41207 0.41627 0.42606 Eigenvalues --- 0.42993 0.43127 0.43488 0.43775 0.45003 Eigenvalues --- 0.45838 0.47500 0.48198 0.48771 0.54894 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D36 1 -0.84846 0.18930 0.18105 -0.13318 -0.12595 D37 R14 D24 D38 D32 1 -0.12590 0.11781 -0.11617 0.11028 0.10316 RFO step: Lambda0=2.404203309D-06 Lambda=-1.71000438D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12398799 RMS(Int)= 0.02700957 Iteration 2 RMS(Cart)= 0.02896123 RMS(Int)= 0.00204472 Iteration 3 RMS(Cart)= 0.00197482 RMS(Int)= 0.00032907 Iteration 4 RMS(Cart)= 0.00000386 RMS(Int)= 0.00032906 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70091 -0.00045 0.00000 0.00114 0.00114 2.70205 R2 2.05458 -0.00004 0.00000 -0.00006 -0.00006 2.05452 R3 2.06451 -0.00000 0.00000 0.00028 0.00028 2.06479 R4 2.06509 -0.00010 0.00000 -0.00038 -0.00038 2.06471 R5 2.57142 0.00083 0.00000 0.00514 0.00514 2.57656 R6 2.63976 0.00007 0.00000 -0.00020 -0.00020 2.63956 R7 2.64424 0.00003 0.00000 -0.00081 -0.00081 2.64342 R8 2.62785 0.00012 0.00000 0.00052 0.00052 2.62837 R9 2.04222 0.00005 0.00000 0.00023 0.00023 2.04246 R10 2.64353 -0.00056 0.00000 -0.00093 -0.00093 2.64260 R11 2.04548 0.00022 0.00000 0.00086 0.00086 2.04634 R12 2.77177 -0.00105 0.00000 -0.00158 -0.00158 2.77019 R13 2.65515 -0.00003 0.00000 -0.00209 -0.00209 2.65306 R14 2.61964 -0.00127 0.00000 -0.00304 -0.00304 2.61660 R15 2.04144 -0.00057 0.00000 -0.00214 -0.00214 2.03930 R16 4.14542 -0.00036 0.00000 -0.02980 -0.02980 4.11562 R17 2.70383 -0.00282 0.00000 -0.01772 -0.01772 2.68610 R18 2.04807 0.00028 0.00000 0.00154 0.00154 2.04961 R19 4.47676 0.00003 0.00000 -0.11683 -0.11683 4.35993 R20 2.69082 0.00001 0.00000 0.00023 0.00023 2.69105 R21 2.69042 -0.00030 0.00000 -0.00120 -0.00120 2.68922 R22 2.59563 -0.00023 0.00000 -0.00023 -0.00022 2.59540 R23 2.04487 -0.00033 0.00000 -0.00009 -0.00009 2.04478 R24 2.65225 0.00116 0.00000 0.00158 0.00158 2.65383 R25 2.04277 -0.00047 0.00000 -0.00124 -0.00124 2.04153 R26 2.65430 -0.00114 0.00000 -0.00143 -0.00143 2.65287 R27 2.68062 0.00055 0.00000 0.00978 0.00978 2.69040 R28 2.59512 -0.00048 0.00000 -0.00131 -0.00131 2.59381 R29 2.04141 0.00042 0.00000 0.00063 0.00063 2.04204 R30 2.04827 -0.00009 0.00000 -0.00031 -0.00031 2.04796 R31 2.34434 0.00714 0.00000 0.01694 0.01694 2.36128 R32 2.35593 0.00198 0.00000 0.00053 0.00053 2.35645 R33 2.61250 -0.00014 0.00000 0.00093 0.00093 2.61343 R34 2.04861 -0.00015 0.00000 -0.00063 -0.00063 2.04798 R35 2.04713 -0.00001 0.00000 -0.00013 -0.00013 2.04700 R36 1.82186 0.00127 0.00000 0.00558 0.00558 1.82744 R37 1.83179 0.00224 0.00000 0.00277 0.00277 1.83456 R38 1.82325 -0.00043 0.00000 -0.00017 -0.00017 1.82309 A1 1.84726 -0.00018 0.00000 -0.00120 -0.00120 1.84606 A2 1.94181 -0.00018 0.00000 -0.00437 -0.00437 1.93744 A3 1.93775 -0.00002 0.00000 0.00348 0.00348 1.94123 A4 1.90905 0.00017 0.00000 0.00382 0.00382 1.91288 A5 1.91249 0.00009 0.00000 -0.00224 -0.00224 1.91025 A6 1.91422 0.00011 0.00000 0.00049 0.00049 1.91472 A7 2.06791 -0.00009 0.00000 -0.00077 -0.00077 2.06714 A8 2.17396 0.00009 0.00000 -0.00026 -0.00027 2.17369 A9 2.02682 -0.00016 0.00000 -0.00127 -0.00128 2.02554 A10 2.08238 0.00008 0.00000 0.00158 0.00156 2.08395 A11 2.09074 -0.00005 0.00000 -0.00150 -0.00151 2.08923 A12 2.11229 0.00002 0.00000 0.00020 0.00019 2.11247 A13 2.08015 0.00003 0.00000 0.00134 0.00133 2.08148 A14 2.12694 -0.00016 0.00000 -0.00046 -0.00045 2.12649 A15 2.05795 0.00018 0.00000 0.00142 0.00141 2.05937 A16 2.09827 -0.00002 0.00000 -0.00094 -0.00095 2.09732 A17 2.16400 -0.00151 0.00000 -0.01534 -0.01543 2.14858 A18 2.04552 0.00034 0.00000 0.00221 0.00215 2.04767 A19 2.07345 0.00118 0.00000 0.01357 0.01349 2.08694 A20 2.16559 -0.00059 0.00000 -0.00834 -0.00828 2.15730 A21 1.98790 -0.00003 0.00000 -0.00276 -0.00267 1.98523 A22 1.68515 -0.00084 0.00000 -0.02596 -0.02592 1.65923 A23 2.06054 0.00061 0.00000 0.00832 0.00813 2.06868 A24 1.90217 0.00098 0.00000 0.01677 0.01657 1.91874 A25 1.44028 -0.00006 0.00000 0.01905 0.01889 1.45916 A26 2.18216 0.00120 0.00000 0.00865 0.00844 2.19061 A27 2.07962 -0.00073 0.00000 -0.00420 -0.00564 2.07398 A28 1.49325 0.00007 0.00000 -0.01118 -0.01162 1.48163 A29 2.01494 -0.00044 0.00000 -0.00381 -0.00220 2.01274 A30 1.55048 0.00027 0.00000 0.10065 0.10060 1.65108 A31 1.78934 -0.00043 0.00000 -0.09962 -0.09974 1.68960 A32 2.16188 0.00077 0.00000 -0.00148 -0.00151 2.16038 A33 2.08582 -0.00075 0.00000 0.00224 0.00222 2.08803 A34 2.03548 -0.00002 0.00000 -0.00072 -0.00073 2.03475 A35 2.12213 0.00003 0.00000 0.00245 0.00243 2.12456 A36 2.09235 0.00006 0.00000 -0.00154 -0.00158 2.09077 A37 2.06870 -0.00009 0.00000 -0.00084 -0.00089 2.06781 A38 2.09577 -0.00034 0.00000 -0.00217 -0.00216 2.09361 A39 2.10691 -0.00000 0.00000 -0.00219 -0.00220 2.10471 A40 2.08050 0.00034 0.00000 0.00435 0.00433 2.08484 A41 2.09519 -0.00004 0.00000 -0.00130 -0.00131 2.09387 A42 2.07696 0.00513 0.00000 0.02802 0.02800 2.10496 A43 2.11103 -0.00509 0.00000 -0.02669 -0.02671 2.08433 A44 2.08543 0.00028 0.00000 0.00338 0.00337 2.08880 A45 2.08842 -0.00028 0.00000 -0.00341 -0.00340 2.08502 A46 2.10934 -0.00001 0.00000 0.00003 0.00003 2.10937 A47 2.13238 0.00009 0.00000 -0.00166 -0.00165 2.13072 A48 2.07064 -0.00002 0.00000 0.00058 0.00058 2.07122 A49 2.08017 -0.00007 0.00000 0.00108 0.00107 2.08124 A50 2.09496 -0.00671 0.00000 -0.02915 -0.02916 2.06580 A51 2.08680 -0.00254 0.00000 -0.01046 -0.01047 2.07634 A52 2.10142 0.00925 0.00000 0.03964 0.03963 2.14105 A53 2.12499 -0.00009 0.00000 -0.00141 -0.00140 2.12359 A54 2.07662 0.00027 0.00000 0.00264 0.00263 2.07925 A55 2.08157 -0.00017 0.00000 -0.00122 -0.00123 2.08034 A56 2.09576 -0.00011 0.00000 -0.00035 -0.00035 2.09541 A57 2.07626 0.00004 0.00000 0.00011 0.00011 2.07637 A58 2.11116 0.00007 0.00000 0.00024 0.00024 2.11140 A59 1.66463 0.00056 0.00000 0.05088 0.05088 1.71551 A60 1.82924 -0.00037 0.00000 -0.00483 -0.00483 1.82441 A61 3.14373 0.00003 0.00000 -0.04123 -0.04128 3.10245 A62 3.03562 0.00040 0.00000 0.04905 0.04915 3.08478 D1 3.13409 -0.00018 0.00000 0.00858 0.00858 -3.14052 D2 -1.07708 -0.00018 0.00000 0.01010 0.01010 -1.06697 D3 1.06012 -0.00018 0.00000 0.01011 0.01011 1.07023 D4 0.06714 -0.00066 0.00000 -0.10748 -0.10748 -0.04033 D5 -3.08046 -0.00060 0.00000 -0.09836 -0.09836 3.10437 D6 3.13367 0.00006 0.00000 0.01252 0.01254 -3.13697 D7 -0.01349 0.00013 0.00000 0.02000 0.01998 0.00649 D8 -0.00174 0.00001 0.00000 0.00314 0.00315 0.00141 D9 3.13429 0.00007 0.00000 0.01061 0.01059 -3.13831 D10 -3.12937 -0.00009 0.00000 -0.01351 -0.01350 3.14032 D11 0.01091 -0.00008 0.00000 -0.01326 -0.01328 -0.00236 D12 0.00655 -0.00003 0.00000 -0.00490 -0.00488 0.00167 D13 -3.13635 -0.00002 0.00000 -0.00464 -0.00466 -3.14102 D14 -0.00514 0.00007 0.00000 0.00565 0.00562 0.00048 D15 -3.14000 0.00004 0.00000 0.00287 0.00280 -3.13720 D16 -3.14127 0.00000 0.00000 -0.00168 -0.00168 3.14023 D17 0.00706 -0.00003 0.00000 -0.00446 -0.00450 0.00256 D18 3.12618 0.00011 0.00000 0.01129 0.01112 3.13730 D19 0.00693 -0.00011 0.00000 -0.01217 -0.01217 -0.00525 D20 -0.02230 0.00014 0.00000 0.01415 0.01401 -0.00829 D21 -3.14155 -0.00008 0.00000 -0.00932 -0.00929 3.13234 D22 -0.25317 -0.00046 0.00000 -0.09115 -0.09120 -0.34438 D23 -2.99451 -0.00060 0.00000 -0.08553 -0.08556 -3.08006 D24 1.81041 -0.00017 0.00000 -0.09493 -0.09481 1.71560 D25 2.86575 -0.00025 0.00000 -0.06747 -0.06755 2.79820 D26 0.12442 -0.00039 0.00000 -0.06185 -0.06190 0.06251 D27 -1.35385 0.00004 0.00000 -0.07125 -0.07116 -1.42501 D28 -0.00199 0.00008 0.00000 0.01036 0.01039 0.00840 D29 -3.14074 0.00004 0.00000 0.00593 0.00599 -3.13475 D30 -3.12245 -0.00009 0.00000 -0.01147 -0.01167 -3.13411 D31 0.02199 -0.00013 0.00000 -0.01590 -0.01607 0.00592 D32 -3.00995 0.00002 0.00000 -0.00133 -0.00137 -3.01132 D33 0.25935 -0.00023 0.00000 -0.00725 -0.00723 0.25212 D34 -1.51859 0.00024 0.00000 0.11323 0.11318 -1.40540 D35 -0.28392 0.00001 0.00000 -0.00969 -0.00976 -0.29368 D36 2.98538 -0.00024 0.00000 -0.01560 -0.01562 2.96976 D37 1.20744 0.00024 0.00000 0.10488 0.10480 1.31223 D38 1.31432 0.00069 0.00000 0.02504 0.02511 1.33943 D39 -1.69957 0.00044 0.00000 0.01913 0.01925 -1.68032 D40 2.80568 0.00092 0.00000 0.13961 0.13966 2.94534 D41 -2.81962 0.00032 0.00000 -0.34154 -0.34157 3.12199 D42 -0.55954 -0.00038 0.00000 -0.35785 -0.35802 -0.91757 D43 1.48539 0.00027 0.00000 -0.34247 -0.34227 1.14312 D44 0.07794 -0.00044 0.00000 -0.06695 -0.06685 0.01109 D45 -3.06810 -0.00032 0.00000 -0.05411 -0.05401 -3.12211 D46 3.09605 -0.00022 0.00000 -0.06129 -0.06143 3.03462 D47 -0.05000 -0.00010 0.00000 -0.04846 -0.04859 -0.09859 D48 -1.38376 -0.00060 0.00000 -0.12361 -0.12357 -1.50734 D49 1.75338 -0.00049 0.00000 -0.11077 -0.11073 1.64264 D50 -2.01287 -0.00069 0.00000 0.33334 0.33459 -1.67828 D51 0.17178 0.00050 0.00000 0.33485 0.33668 0.50846 D52 2.19124 0.00006 0.00000 0.34752 0.34444 2.53568 D53 3.13374 0.00004 0.00000 0.00400 0.00399 3.13773 D54 -0.00314 -0.00013 0.00000 -0.01137 -0.01139 -0.01453 D55 -0.00352 -0.00007 0.00000 -0.00851 -0.00849 -0.01201 D56 -3.14040 -0.00024 0.00000 -0.02387 -0.02387 3.11892 D57 -3.13399 -0.00008 0.00000 -0.00597 -0.00598 -3.13997 D58 0.00580 -0.00003 0.00000 -0.00423 -0.00425 0.00155 D59 0.00347 0.00003 0.00000 0.00594 0.00595 0.00942 D60 -3.13993 0.00008 0.00000 0.00769 0.00768 -3.13225 D61 0.00221 0.00007 0.00000 0.00465 0.00461 0.00683 D62 -3.14078 -0.00002 0.00000 -0.00232 -0.00235 3.14005 D63 3.13915 0.00024 0.00000 0.01980 0.01980 -3.12424 D64 -0.00384 0.00015 0.00000 0.01284 0.01283 0.00899 D65 -0.00066 -0.00003 0.00000 0.00214 0.00215 0.00149 D66 -3.14002 -0.00009 0.00000 -0.00727 -0.00741 3.13576 D67 -3.14088 0.00006 0.00000 0.00900 0.00904 -3.13184 D68 0.00295 0.00000 0.00000 -0.00041 -0.00051 0.00244 D69 0.00059 -0.00001 0.00000 -0.00465 -0.00463 -0.00404 D70 3.14096 -0.00005 0.00000 -0.00555 -0.00551 3.13545 D71 3.13990 0.00006 0.00000 0.00502 0.00488 -3.13840 D72 -0.00292 0.00002 0.00000 0.00412 0.00401 0.00109 D73 3.13728 -0.00022 0.00000 0.00887 0.00888 -3.13703 D74 -0.00848 0.00033 0.00000 0.01586 0.01586 0.00738 D75 -0.00205 -0.00028 0.00000 -0.00066 -0.00066 -0.00272 D76 3.13538 0.00027 0.00000 0.00632 0.00632 -3.14149 D77 -0.00208 0.00002 0.00000 0.00044 0.00041 -0.00167 D78 3.14133 -0.00004 0.00000 -0.00131 -0.00132 3.14000 D79 3.14075 0.00005 0.00000 0.00135 0.00130 -3.14113 D80 0.00097 -0.00001 0.00000 -0.00040 -0.00043 0.00054 D81 -0.00469 -0.00001 0.00000 -0.00203 -0.00207 -0.00675 D82 3.13824 -0.00003 0.00000 -0.00229 -0.00229 3.13595 D83 3.13406 0.00003 0.00000 0.00242 0.00234 3.13640 D84 -0.00620 0.00002 0.00000 0.00216 0.00212 -0.00408 Item Value Threshold Converged? Maximum Force 0.009250 0.000450 NO RMS Force 0.001244 0.000300 NO Maximum Displacement 0.816958 0.001800 NO RMS Displacement 0.136731 0.001200 NO Predicted change in Energy=-1.425438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.071344 -0.927564 -0.354950 2 8 0 -6.354347 0.027996 0.430747 3 6 0 -5.001432 0.107323 0.281276 4 6 0 -4.247781 -0.715735 -0.558738 5 6 0 -2.868626 -0.550113 -0.629690 6 6 0 -2.203007 0.423984 0.121055 7 6 0 -0.750982 0.619200 0.071712 8 6 0 0.136457 -0.341784 -0.382378 9 6 0 1.553509 -0.257044 -0.310050 10 6 0 2.252717 0.843842 0.261834 11 6 0 3.624697 0.879847 0.313608 12 6 0 4.374471 -0.184196 -0.213497 13 6 0 3.720966 -1.282540 -0.794295 14 6 0 2.349416 -1.311501 -0.839007 15 1 0 1.852213 -2.162140 -1.290316 16 1 0 4.306080 -2.094146 -1.202509 17 7 0 5.797369 -0.158001 -0.173549 18 8 0 6.422705 -1.124707 -0.659111 19 8 0 6.369018 0.821727 0.344441 20 1 0 4.136396 1.725084 0.750470 21 1 0 1.699162 1.683847 0.660333 22 1 0 -0.249826 -1.189942 -0.937163 23 1 0 -0.390184 1.371596 0.756027 24 6 0 -2.984213 1.241847 0.952837 25 6 0 -4.356067 1.089838 1.039510 26 1 0 -4.947288 1.723859 1.689009 27 1 0 -2.499221 2.010728 1.542840 28 1 0 -2.312067 -1.200455 -1.292955 29 1 0 -4.719472 -1.481231 -1.158489 30 1 0 -8.116181 -0.814839 -0.076340 31 1 0 -6.952697 -0.725236 -1.422117 32 1 0 -6.743921 -1.946374 -0.134513 33 8 0 -0.828056 2.281748 -1.332997 34 1 0 0.120272 2.463414 -1.386240 35 1 0 -0.101615 -1.259495 1.720999 36 8 0 -0.234979 -1.695785 2.577931 37 1 0 0.497587 -1.385970 3.123896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429861 0.000000 3 C 2.400066 1.363456 0.000000 4 C 2.838822 2.443325 1.396796 0.000000 5 C 4.228569 3.689036 2.410590 1.390875 0.000000 6 C 5.074838 4.181667 2.820838 2.437659 1.398404 7 C 6.520851 5.645894 4.286287 3.795671 2.518665 8 C 7.231617 6.551980 5.200003 4.403689 3.022430 9 C 8.650995 7.947592 6.591637 5.824707 4.443348 10 C 9.510859 8.647294 7.291469 6.735139 5.382015 11 C 10.868257 10.016021 8.660712 8.079776 6.715492 12 C 11.470802 10.750237 9.393473 8.645516 7.264266 13 C 10.807081 10.233775 8.897685 7.992351 6.632214 14 C 9.440998 8.897304 7.569879 6.629970 5.277451 15 H 9.056984 8.666394 7.388695 6.311673 5.032035 16 H 11.468438 10.991620 9.678733 8.688095 7.361289 17 N 12.892979 12.168154 10.811631 10.067992 8.686845 18 O 13.498916 12.875153 11.528795 10.678792 9.309127 19 O 13.571754 12.748390 11.393045 10.765497 9.389618 20 H 11.570304 10.631933 9.291780 8.829838 7.493443 21 H 9.207174 8.225178 6.893988 6.527653 5.245895 22 H 6.851345 6.373361 5.073978 4.043726 2.713307 23 H 7.152504 6.122280 4.804933 4.578932 3.428681 24 C 4.808461 3.619919 2.409837 2.777336 2.393507 25 C 3.658848 2.343336 1.398839 2.413756 2.772751 26 H 3.964773 2.537516 2.144255 3.390176 3.855924 27 H 5.756691 4.475486 3.387559 3.861049 3.378499 28 H 4.858502 4.562923 3.379522 2.126268 1.082877 29 H 2.546277 2.734274 2.162389 1.080822 2.138279 30 H 1.087205 2.017813 3.268017 3.899622 5.283286 31 H 1.092639 2.087699 2.720687 2.839381 4.163921 32 H 1.092598 2.090317 2.725219 2.815165 4.148814 33 O 7.087659 6.223349 4.975044 4.612906 3.560618 34 H 8.017584 7.152160 5.879084 5.465495 4.311290 35 H 7.279895 6.512990 5.286700 4.762727 3.699367 36 O 7.478493 6.710327 5.589713 5.186691 4.305519 37 H 8.342735 7.496756 6.367858 6.043965 5.110720 6 7 8 9 10 6 C 0.000000 7 C 1.465919 0.000000 8 C 2.512555 1.384643 0.000000 9 C 3.842013 2.494840 1.421425 0.000000 10 C 4.477675 3.018083 2.509836 1.424042 0.000000 11 C 5.848677 4.390105 3.760931 2.443622 1.373428 12 C 6.614001 5.195869 4.244304 2.823553 2.405128 13 C 6.232459 4.936082 3.728727 2.446222 2.791535 14 C 4.965701 3.764238 2.458872 1.423075 2.422128 15 H 5.012466 4.045689 2.661178 2.163224 3.406686 16 H 7.103592 5.878756 4.596645 3.427546 3.871999 17 N 8.026924 6.598871 5.667743 4.247209 3.709151 18 O 8.798295 7.418700 6.340857 4.958200 4.702353 19 O 8.584154 7.128099 6.381758 4.978075 4.117188 20 H 6.502080 5.056694 4.642715 3.424155 2.136258 21 H 4.135818 2.735535 2.762693 2.174837 1.082050 22 H 2.745815 2.131193 1.084607 2.124991 3.440435 23 H 2.141841 1.079149 2.123437 2.750805 2.740014 24 C 1.403939 2.480199 3.745566 4.942922 5.297294 25 C 2.433637 3.762282 4.924842 6.209548 6.658928 26 H 3.417490 4.630864 5.865321 7.083825 7.392654 27 H 2.151040 2.675239 4.023378 5.000061 5.058015 28 H 2.156414 2.758704 2.749861 4.098634 5.237726 29 H 3.405829 4.655546 5.047844 6.447384 7.485633 30 H 6.044773 7.504968 8.271848 9.688585 10.506172 31 H 5.124611 6.519225 7.175248 8.591358 9.488801 32 H 5.128725 6.522271 7.069352 8.469474 9.427720 33 O 2.730576 2.177892 2.952437 3.628187 3.755293 34 H 3.439308 2.507156 2.979452 3.257798 3.144278 35 H 3.132056 2.582891 2.307177 2.805263 3.477940 36 O 3.795102 3.450587 3.276387 3.689051 4.242952 37 H 4.425629 3.859464 3.676234 3.765824 4.030377 11 12 13 14 15 11 C 0.000000 12 C 1.404345 0.000000 13 C 2.431591 1.403836 0.000000 14 C 2.785115 2.400609 1.372584 0.000000 15 H 3.868844 3.381359 2.124140 1.083734 0.000000 16 H 3.406982 2.151914 1.080602 2.138504 2.456379 17 N 2.456614 1.423700 2.441590 3.696183 4.563770 18 O 3.576767 2.297476 2.709719 4.081536 4.729068 19 O 2.745109 2.302475 3.568870 4.701957 5.654858 20 H 1.080329 2.152037 3.406565 3.865305 4.949022 21 H 2.115259 3.377934 3.873382 3.412178 4.315098 22 H 4.567317 4.787414 3.974440 2.603934 2.342745 23 H 4.069007 5.105134 5.133175 4.153137 4.658664 24 C 6.649612 7.585786 7.374579 6.178826 6.325337 25 C 8.016459 8.911536 8.615653 7.366054 7.385539 26 H 8.722558 9.703370 9.504939 8.297359 8.379176 27 H 6.347619 7.426307 7.416100 6.341899 6.661425 28 H 6.492601 6.848927 6.054163 4.684851 4.273883 29 H 8.795846 9.234452 8.450627 7.078139 6.608181 30 H 11.868961 12.507314 11.868120 10.505097 10.132021 31 H 10.838371 11.404307 10.706625 9.338792 8.922360 32 H 10.756234 11.257449 10.506657 9.142656 8.676172 33 O 4.950116 5.865189 5.804133 4.822012 5.189780 34 H 4.204541 5.146199 5.229490 4.417978 4.940098 35 H 4.521386 4.993384 4.575954 3.544557 3.701382 36 O 5.163151 5.596784 5.214611 4.301422 4.420089 37 H 4.776030 5.254777 5.074750 4.374862 4.682171 16 17 18 19 20 16 H 0.000000 17 N 2.651671 0.000000 18 O 2.390647 1.249534 0.000000 19 O 3.892439 1.246982 2.190571 0.000000 20 H 4.292953 2.675567 3.916049 2.442441 0.000000 21 H 4.953729 4.569799 5.651616 4.759264 2.439249 22 H 4.652340 6.181955 6.678640 7.035510 5.530319 23 H 6.156470 6.441241 7.392536 6.794009 4.540364 24 C 8.301972 8.963509 9.833059 9.382407 7.139855 25 C 9.497220 10.301498 11.134246 10.750927 8.521091 26 H 10.419351 11.066082 11.954277 11.431557 9.132041 27 H 8.408273 8.745443 9.709804 9.027488 6.688860 28 H 6.678828 8.252438 8.758067 9.062644 7.370009 29 H 9.046446 10.645420 11.159058 11.424404 9.609941 30 H 12.538639 13.929385 14.553860 14.583429 12.540354 31 H 11.343818 12.823605 13.403101 13.527080 11.562533 32 H 11.102477 12.668218 13.202666 13.410479 11.517122 33 O 6.747210 7.154925 8.039378 7.532817 5.412623 34 H 6.190808 6.369605 7.288620 6.688588 4.608677 35 H 5.354560 6.292901 6.946210 6.935091 5.273554 36 O 5.922130 6.806220 7.424912 7.412092 5.843875 37 H 5.807229 6.361505 7.034659 6.860976 5.343476 21 22 23 24 25 21 H 0.000000 22 H 3.822199 0.000000 23 H 2.114716 3.073771 0.000000 24 C 4.713270 4.118564 2.604718 0.000000 25 C 6.096098 5.095669 3.985973 1.382969 0.000000 26 H 6.725703 6.119900 4.664949 2.151267 1.083224 27 H 4.302567 4.631898 2.340001 1.083743 2.132899 28 H 5.312672 2.092735 3.808859 3.385292 3.855356 29 H 7.384083 4.484592 5.526909 3.857975 3.402008 30 H 10.155150 7.922201 8.072445 5.623724 4.360204 31 H 9.219270 6.736439 7.225482 5.025803 4.012056 32 H 9.224746 6.587087 7.223016 5.048019 4.037172 33 O 3.273787 3.541705 2.320373 3.309901 4.415461 34 H 2.699829 3.699413 2.458036 4.074474 5.273384 35 H 3.609858 2.663199 2.817283 3.893091 4.907561 36 O 4.340506 3.551335 3.571029 4.339228 5.206708 37 H 4.115422 4.133914 3.741538 4.872560 5.833716 26 27 28 29 30 26 H 0.000000 27 H 2.469149 0.000000 28 H 4.938432 4.288176 0.000000 29 H 4.293337 4.941707 2.427450 0.000000 30 H 4.427564 6.492752 5.942777 3.626674 0.000000 31 H 4.438337 6.009153 4.666686 2.372408 1.781248 32 H 4.474788 6.040666 4.641090 2.315876 1.779565 33 O 5.139244 3.337167 3.785450 5.416048 8.017781 34 H 5.973631 3.955525 4.398740 6.247817 8.961136 35 H 5.690517 4.058894 3.738115 5.446579 8.225657 36 O 5.889823 4.465025 4.420792 5.841022 8.362689 37 H 6.432465 4.797723 5.238047 6.750229 9.206775 31 32 33 34 35 31 H 0.000000 32 H 1.786810 0.000000 33 O 6.823571 7.369589 0.000000 34 H 7.758587 8.254102 0.967039 0.000000 35 H 7.556582 6.930726 4.732337 4.854299 0.000000 36 O 7.878457 7.055953 5.609623 5.756717 0.970807 37 H 8.752687 7.960573 5.922278 5.941502 1.530738 36 37 36 O 0.000000 37 H 0.964736 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.978135 -0.973212 -0.658042 2 8 0 -6.300595 -0.053217 0.201638 3 6 0 -4.945073 0.052708 0.099891 4 6 0 -4.153194 -0.711971 -0.759895 5 6 0 -2.775206 -0.523907 -0.777683 6 6 0 -2.148215 0.415841 0.046506 7 6 0 -0.698527 0.633238 0.054235 8 6 0 0.217211 -0.288809 -0.423772 9 6 0 1.629871 -0.188958 -0.301833 10 6 0 2.294032 0.887788 0.351930 11 6 0 3.663032 0.939516 0.449232 12 6 0 4.445032 -0.083227 -0.111713 13 6 0 3.826786 -1.156317 -0.772776 14 6 0 2.457888 -1.201399 -0.862628 15 1 0 1.988033 -2.032275 -1.375815 16 1 0 4.436664 -1.935899 -1.206369 17 7 0 5.865438 -0.039942 -0.025135 18 8 0 6.520293 -0.969514 -0.543204 19 8 0 6.405645 0.917110 0.564093 20 1 0 4.147905 1.766000 0.948163 21 1 0 1.715558 1.696692 0.778399 22 1 0 -0.138620 -1.109937 -1.036558 23 1 0 -0.370711 1.351201 0.790188 24 6 0 -2.967298 1.175417 0.896913 25 6 0 -4.338685 1.000168 0.931373 26 1 0 -4.959424 1.588938 1.595759 27 1 0 -2.512692 1.916780 1.543607 28 1 0 -2.188433 -1.128677 -1.457810 29 1 0 -4.594256 -1.449230 -1.415707 30 1 0 -8.032715 -0.890400 -0.407011 31 1 0 -6.829573 -0.710182 -1.708092 32 1 0 -6.642106 -1.998166 -0.483902 33 8 0 -0.757514 2.370220 -1.258254 34 1 0 0.189109 2.567453 -1.271188 35 1 0 -0.071854 -1.325369 1.617074 36 8 0 -0.225014 -1.810471 2.443926 37 1 0 0.485429 -1.521599 3.029195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9162093 0.0961354 0.0943286 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1529.7268230167 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.04D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.51D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.003678 0.002733 0.001774 Ang= -0.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26928048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 699. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1970 861. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 699. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2311 1873. Error on total polarization charges = 0.02483 SCF Done: E(RB3LYP) = -1012.42199827 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 0.000455772 0.000334771 0.000460699 2 8 0.000218807 -0.000274480 -0.000512624 3 6 -0.000781458 -0.000366982 0.000060643 4 6 -0.000085668 0.000301708 -0.000152635 5 6 -0.000440330 -0.000206598 0.000208125 6 6 -0.000115201 -0.000755808 -0.001244638 7 6 -0.001178983 0.001798152 -0.000862742 8 6 -0.001636371 -0.000391096 -0.000873606 9 6 0.002267592 0.000790022 0.000483626 10 6 0.000277744 0.000249106 0.000142038 11 6 0.000784149 -0.000157313 -0.000147857 12 6 0.001470390 -0.000782013 -0.000458659 13 6 -0.000979162 -0.000427155 -0.000282021 14 6 0.000257829 -0.000122792 0.000095885 15 1 -0.000068879 -0.000081180 -0.000003390 16 1 -0.000231165 0.000167491 0.000096487 17 7 -0.004057378 -0.001560677 -0.000422146 18 8 0.001703040 0.005414237 0.002712803 19 8 0.001218271 -0.003093391 -0.001736533 20 1 0.000258448 0.000219150 0.000083851 21 1 0.000159558 -0.000190269 0.000144589 22 1 -0.000216149 -0.000117815 0.000548634 23 1 0.000548998 0.000342219 0.000476046 24 6 0.000075275 -0.000461527 0.000376060 25 6 0.000295481 0.000004186 0.000154225 26 1 0.000006685 0.000034769 0.000000323 27 1 0.000027992 0.000217964 0.000071744 28 1 -0.000217339 0.000253309 -0.000006110 29 1 -0.000002654 0.000048818 -0.000004389 30 1 0.000011104 0.000084472 -0.000068653 31 1 0.000010444 -0.000084374 0.000005640 32 1 0.000024518 0.000076590 0.000088668 33 8 0.000952611 -0.000159304 0.000700924 34 1 -0.001016863 -0.000504726 -0.000460263 35 1 -0.000320475 0.000577086 -0.001733406 36 8 0.000492162 -0.000884358 0.002022043 37 1 -0.000168796 -0.000292192 0.000036621 ------------------------------------------------------------------- Cartesian Forces: Max 0.005414237 RMS 0.000998101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005670997 RMS 0.000879669 Search for a saddle point. Step number 106 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 105 106 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05638 -0.00039 0.00098 0.00159 0.00290 Eigenvalues --- 0.00350 0.00519 0.00605 0.00817 0.01057 Eigenvalues --- 0.01199 0.01262 0.01432 0.01524 0.01608 Eigenvalues --- 0.01710 0.01720 0.01732 0.01817 0.01945 Eigenvalues --- 0.02039 0.02112 0.02214 0.02252 0.02350 Eigenvalues --- 0.02441 0.02549 0.02647 0.02687 0.02711 Eigenvalues --- 0.02728 0.02883 0.03753 0.04606 0.05511 Eigenvalues --- 0.06501 0.07405 0.08411 0.08495 0.09074 Eigenvalues --- 0.10263 0.10416 0.10482 0.10833 0.11115 Eigenvalues --- 0.11253 0.11575 0.11786 0.11916 0.12600 Eigenvalues --- 0.12866 0.14088 0.14818 0.15428 0.15644 Eigenvalues --- 0.16313 0.16761 0.17101 0.17346 0.18032 Eigenvalues --- 0.18843 0.19329 0.19394 0.19845 0.22255 Eigenvalues --- 0.23256 0.23983 0.26111 0.27786 0.27927 Eigenvalues --- 0.29359 0.29919 0.30463 0.32126 0.33045 Eigenvalues --- 0.33234 0.33483 0.33818 0.33865 0.34138 Eigenvalues --- 0.34648 0.34706 0.34826 0.35179 0.35247 Eigenvalues --- 0.35754 0.35896 0.36026 0.36598 0.37694 Eigenvalues --- 0.39077 0.39401 0.41202 0.41627 0.42626 Eigenvalues --- 0.42998 0.43106 0.43482 0.43788 0.44979 Eigenvalues --- 0.45816 0.47506 0.48201 0.48771 0.54927 Eigenvectors required to have negative eigenvalues: R16 R37 A25 D27 D24 1 0.83903 -0.18752 -0.17970 0.16037 0.14181 D36 D25 D38 D37 R14 1 0.13207 0.12931 -0.11491 0.11485 -0.11484 RFO step: Lambda0=5.529903539D-05 Lambda=-9.34036199D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10279741 RMS(Int)= 0.02730539 Iteration 2 RMS(Cart)= 0.02506358 RMS(Int)= 0.00294758 Iteration 3 RMS(Cart)= 0.00330098 RMS(Int)= 0.00031969 Iteration 4 RMS(Cart)= 0.00003210 RMS(Int)= 0.00031803 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70205 -0.00079 0.00000 -0.00536 -0.00536 2.69669 R2 2.05452 -0.00002 0.00000 -0.00004 -0.00004 2.05448 R3 2.06479 -0.00002 0.00000 -0.00003 -0.00003 2.06475 R4 2.06471 -0.00005 0.00000 0.00003 0.00003 2.06474 R5 2.57656 -0.00073 0.00000 -0.00410 -0.00410 2.57245 R6 2.63956 -0.00013 0.00000 0.00006 0.00006 2.63962 R7 2.64342 0.00003 0.00000 0.00078 0.00078 2.64420 R8 2.62837 0.00006 0.00000 -0.00001 -0.00001 2.62836 R9 2.04246 -0.00003 0.00000 -0.00020 -0.00020 2.04226 R10 2.64260 0.00020 0.00000 -0.00020 -0.00020 2.64240 R11 2.04634 -0.00026 0.00000 -0.00079 -0.00079 2.04555 R12 2.77019 0.00059 0.00000 -0.00197 -0.00197 2.76822 R13 2.65306 0.00005 0.00000 0.00128 0.00128 2.65434 R14 2.61660 0.00101 0.00000 -0.00353 -0.00353 2.61307 R15 2.03930 0.00072 0.00000 0.00202 0.00202 2.04131 R16 4.11562 -0.00066 0.00000 0.05007 0.05007 4.16569 R17 2.68610 0.00311 0.00000 0.01735 0.01735 2.70346 R18 2.04961 -0.00011 0.00000 0.00007 0.00007 2.04969 R19 4.35993 0.00054 0.00000 0.02017 0.02017 4.38010 R20 2.69105 0.00027 0.00000 -0.00152 -0.00152 2.68953 R21 2.68922 0.00049 0.00000 -0.00025 -0.00025 2.68898 R22 2.59540 -0.00005 0.00000 0.00015 0.00015 2.59555 R23 2.04478 -0.00018 0.00000 -0.00097 -0.00097 2.04381 R24 2.65383 -0.00048 0.00000 -0.00097 -0.00097 2.65286 R25 2.04153 0.00033 0.00000 0.00067 0.00067 2.04220 R26 2.65287 0.00078 0.00000 0.00041 0.00041 2.65328 R27 2.69040 -0.00111 0.00000 -0.00441 -0.00441 2.68599 R28 2.59381 0.00021 0.00000 0.00105 0.00105 2.59486 R29 2.04204 -0.00029 0.00000 -0.00038 -0.00038 2.04166 R30 2.04796 0.00010 0.00000 0.00020 0.00020 2.04816 R31 2.36128 -0.00439 0.00000 -0.01079 -0.01079 2.35049 R32 2.35645 -0.00259 0.00000 -0.00206 -0.00206 2.35439 R33 2.61343 -0.00023 0.00000 -0.00116 -0.00116 2.61227 R34 2.04798 0.00021 0.00000 0.00073 0.00073 2.04871 R35 2.04700 0.00002 0.00000 0.00010 0.00010 2.04710 R36 1.82744 -0.00107 0.00000 -0.00432 -0.00432 1.82312 R37 1.83456 0.00230 0.00000 0.00023 0.00023 1.83479 R38 1.82309 -0.00020 0.00000 -0.00073 -0.00073 1.82236 A1 1.84606 -0.00001 0.00000 0.00042 0.00042 1.84648 A2 1.93744 0.00012 0.00000 0.00261 0.00261 1.94005 A3 1.94123 -0.00017 0.00000 -0.00198 -0.00198 1.93926 A4 1.91288 -0.00003 0.00000 -0.00175 -0.00175 1.91112 A5 1.91025 0.00008 0.00000 0.00110 0.00110 1.91136 A6 1.91472 0.00001 0.00000 -0.00040 -0.00040 1.91431 A7 2.06714 -0.00030 0.00000 -0.00029 -0.00029 2.06685 A8 2.17369 0.00002 0.00000 0.00086 0.00086 2.17455 A9 2.02554 0.00006 0.00000 0.00020 0.00020 2.02574 A10 2.08395 -0.00009 0.00000 -0.00105 -0.00105 2.08289 A11 2.08923 0.00009 0.00000 0.00098 0.00098 2.09022 A12 2.11247 -0.00006 0.00000 -0.00014 -0.00014 2.11234 A13 2.08148 -0.00003 0.00000 -0.00084 -0.00084 2.08063 A14 2.12649 0.00002 0.00000 0.00011 0.00011 2.12660 A15 2.05937 -0.00008 0.00000 -0.00072 -0.00073 2.05864 A16 2.09732 0.00006 0.00000 0.00060 0.00059 2.09791 A17 2.14858 0.00169 0.00000 0.00956 0.00954 2.15812 A18 2.04767 -0.00025 0.00000 -0.00112 -0.00113 2.04654 A19 2.08694 -0.00144 0.00000 -0.00843 -0.00845 2.07849 A20 2.15730 0.00053 0.00000 0.00716 0.00718 2.16448 A21 1.98523 0.00009 0.00000 0.00124 0.00125 1.98648 A22 1.65923 -0.00025 0.00000 0.00943 0.00945 1.66868 A23 2.06868 -0.00068 0.00000 -0.00638 -0.00643 2.06225 A24 1.91874 0.00002 0.00000 -0.00887 -0.00892 1.90982 A25 1.45916 0.00033 0.00000 -0.00670 -0.00676 1.45241 A26 2.19061 -0.00014 0.00000 -0.00056 -0.00187 2.18873 A27 2.07398 -0.00017 0.00000 -0.00039 0.00126 2.07523 A28 1.48163 0.00097 0.00000 0.09093 0.09074 1.57236 A29 2.01274 0.00033 0.00000 0.00236 0.00194 2.01468 A30 1.65108 -0.00072 0.00000 0.01907 0.01911 1.67019 A31 1.68960 -0.00050 0.00000 -0.13347 -0.13362 1.55598 A32 2.16038 0.00050 0.00000 0.00160 0.00159 2.16197 A33 2.08803 -0.00020 0.00000 -0.00228 -0.00229 2.08574 A34 2.03475 -0.00030 0.00000 0.00073 0.00073 2.03547 A35 2.12456 0.00006 0.00000 -0.00139 -0.00139 2.12317 A36 2.09077 0.00006 0.00000 0.00171 0.00171 2.09248 A37 2.06781 -0.00012 0.00000 -0.00029 -0.00029 2.06752 A38 2.09361 0.00036 0.00000 0.00114 0.00114 2.09475 A39 2.10471 -0.00006 0.00000 0.00110 0.00110 2.10581 A40 2.08484 -0.00030 0.00000 -0.00222 -0.00222 2.08261 A41 2.09387 -0.00011 0.00000 0.00076 0.00076 2.09463 A42 2.10496 -0.00337 0.00000 -0.01617 -0.01617 2.08879 A43 2.08433 0.00347 0.00000 0.01542 0.01542 2.09975 A44 2.08880 -0.00021 0.00000 -0.00228 -0.00228 2.08652 A45 2.08502 0.00020 0.00000 0.00216 0.00216 2.08717 A46 2.10937 0.00001 0.00000 0.00013 0.00012 2.10949 A47 2.13072 0.00019 0.00000 0.00105 0.00105 2.13177 A48 2.07122 -0.00012 0.00000 -0.00025 -0.00025 2.07097 A49 2.08124 -0.00007 0.00000 -0.00080 -0.00080 2.08045 A50 2.06580 0.00496 0.00000 0.01838 0.01838 2.08418 A51 2.07634 0.00071 0.00000 0.00305 0.00305 2.07939 A52 2.14105 -0.00567 0.00000 -0.02143 -0.02143 2.11962 A53 2.12359 0.00021 0.00000 0.00103 0.00103 2.12462 A54 2.07925 -0.00004 0.00000 -0.00085 -0.00085 2.07840 A55 2.08034 -0.00017 0.00000 -0.00018 -0.00018 2.08016 A56 2.09541 0.00002 0.00000 0.00008 0.00008 2.09549 A57 2.07637 0.00001 0.00000 -0.00003 -0.00003 2.07634 A58 2.11140 -0.00003 0.00000 -0.00005 -0.00005 2.11135 A59 1.71551 0.00019 0.00000 -0.02134 -0.02134 1.69417 A60 1.82441 0.00044 0.00000 0.00372 0.00372 1.82813 A61 3.10245 0.00077 0.00000 -0.00010 -0.00011 3.10234 A62 3.08478 -0.00054 0.00000 0.00050 0.00054 3.08532 D1 -3.14052 0.00013 0.00000 0.01186 0.01186 -3.12867 D2 -1.06697 0.00015 0.00000 0.01140 0.01140 -1.05557 D3 1.07023 0.00013 0.00000 0.01134 0.01134 1.08157 D4 -0.04033 0.00038 0.00000 0.02577 0.02577 -0.01456 D5 3.10437 0.00032 0.00000 0.02294 0.02294 3.12730 D6 -3.13697 -0.00001 0.00000 -0.00163 -0.00162 -3.13860 D7 0.00649 -0.00001 0.00000 -0.00341 -0.00342 0.00307 D8 0.00141 0.00005 0.00000 0.00130 0.00130 0.00271 D9 -3.13831 0.00005 0.00000 -0.00049 -0.00049 -3.13880 D10 3.14032 0.00004 0.00000 0.00261 0.00261 -3.14025 D11 -0.00236 0.00002 0.00000 0.00177 0.00177 -0.00060 D12 0.00167 -0.00001 0.00000 -0.00008 -0.00007 0.00159 D13 -3.14102 -0.00004 0.00000 -0.00091 -0.00091 3.14125 D14 0.00048 -0.00009 0.00000 -0.00385 -0.00386 -0.00338 D15 -3.13720 0.00005 0.00000 0.00134 0.00132 -3.13588 D16 3.14023 -0.00009 0.00000 -0.00209 -0.00209 3.13814 D17 0.00256 0.00006 0.00000 0.00309 0.00308 0.00563 D18 3.13730 -0.00003 0.00000 -0.00576 -0.00581 3.13150 D19 -0.00525 0.00009 0.00000 0.00496 0.00496 -0.00029 D20 -0.00829 -0.00018 0.00000 -0.01105 -0.01109 -0.01939 D21 3.13234 -0.00006 0.00000 -0.00034 -0.00033 3.13201 D22 -0.34438 -0.00035 0.00000 0.00507 0.00506 -0.33931 D23 -3.08006 -0.00002 0.00000 0.00131 0.00129 -3.07877 D24 1.71560 -0.00028 0.00000 0.00448 0.00451 1.72011 D25 2.79820 -0.00046 0.00000 -0.00587 -0.00589 2.79231 D26 0.06251 -0.00014 0.00000 -0.00964 -0.00966 0.05285 D27 -1.42501 -0.00040 0.00000 -0.00646 -0.00644 -1.43145 D28 0.00840 -0.00004 0.00000 -0.00369 -0.00368 0.00472 D29 -3.13475 -0.00000 0.00000 -0.00125 -0.00123 -3.13598 D30 -3.13411 0.00007 0.00000 0.00664 0.00658 -3.12753 D31 0.00592 0.00011 0.00000 0.00908 0.00903 0.01495 D32 -3.01132 0.00032 0.00000 0.02349 0.02350 -2.98782 D33 0.25212 0.00011 0.00000 0.00871 0.00876 0.26088 D34 -1.40540 0.00013 0.00000 0.11162 0.11155 -1.29386 D35 -0.29368 0.00016 0.00000 0.02925 0.02925 -0.26443 D36 2.96976 -0.00005 0.00000 0.01448 0.01451 2.98427 D37 1.31223 -0.00003 0.00000 0.11739 0.11730 1.42953 D38 1.33943 0.00030 0.00000 0.01361 0.01365 1.35308 D39 -1.68032 0.00009 0.00000 -0.00117 -0.00109 -1.68141 D40 2.94534 0.00011 0.00000 0.10174 0.10170 3.04704 D41 3.12199 0.00024 0.00000 0.16058 0.16059 -3.00061 D42 -0.91757 0.00072 0.00000 0.17019 0.17016 -0.74741 D43 1.14312 0.00011 0.00000 0.16045 0.16048 1.30361 D44 0.01109 0.00025 0.00000 -0.01191 -0.01196 -0.00087 D45 -3.12211 0.00009 0.00000 -0.01909 -0.01913 -3.14125 D46 3.03462 0.00042 0.00000 0.00224 0.00229 3.03691 D47 -0.09859 0.00027 0.00000 -0.00493 -0.00488 -0.10347 D48 -1.50734 -0.00043 0.00000 -0.13721 -0.13721 -1.64454 D49 1.64264 -0.00059 0.00000 -0.14438 -0.14438 1.49826 D50 -1.67828 -0.00008 0.00000 0.41202 0.40906 -1.26921 D51 0.50846 -0.00012 0.00000 0.41569 0.41659 0.92505 D52 2.53568 -0.00001 0.00000 0.40095 0.40302 2.93870 D53 3.13773 -0.00010 0.00000 -0.00630 -0.00630 3.13143 D54 -0.01453 -0.00000 0.00000 -0.00240 -0.00241 -0.01694 D55 -0.01201 0.00005 0.00000 0.00066 0.00066 -0.01135 D56 3.11892 0.00015 0.00000 0.00455 0.00456 3.12348 D57 -3.13997 0.00012 0.00000 0.00757 0.00757 -3.13240 D58 0.00155 0.00008 0.00000 0.00439 0.00438 0.00593 D59 0.00942 -0.00002 0.00000 0.00090 0.00091 0.01032 D60 -3.13225 -0.00007 0.00000 -0.00229 -0.00229 -3.13454 D61 0.00683 -0.00006 0.00000 -0.00200 -0.00201 0.00482 D62 3.14005 0.00002 0.00000 0.00025 0.00025 3.14030 D63 -3.12424 -0.00015 0.00000 -0.00586 -0.00586 -3.13009 D64 0.00899 -0.00008 0.00000 -0.00360 -0.00360 0.00539 D65 0.00149 0.00004 0.00000 0.00182 0.00183 0.00331 D66 3.13576 0.00009 0.00000 0.00438 0.00436 3.14012 D67 -3.13184 -0.00003 0.00000 -0.00042 -0.00042 -3.13225 D68 0.00244 0.00002 0.00000 0.00213 0.00212 0.00455 D69 -0.00404 -0.00002 0.00000 -0.00031 -0.00030 -0.00435 D70 3.13545 0.00002 0.00000 0.00162 0.00163 3.13707 D71 -3.13840 -0.00004 0.00000 -0.00270 -0.00272 -3.14112 D72 0.00109 -0.00000 0.00000 -0.00077 -0.00079 0.00030 D73 -3.13703 0.00008 0.00000 -0.00215 -0.00215 -3.13918 D74 0.00738 -0.00016 0.00000 -0.00341 -0.00341 0.00398 D75 -0.00272 0.00011 0.00000 0.00033 0.00033 -0.00239 D76 -3.14149 -0.00013 0.00000 -0.00093 -0.00093 3.14077 D77 -0.00167 0.00001 0.00000 -0.00106 -0.00107 -0.00273 D78 3.14000 0.00006 0.00000 0.00215 0.00214 -3.14104 D79 -3.14113 -0.00003 0.00000 -0.00302 -0.00302 3.13903 D80 0.00054 0.00002 0.00000 0.00019 0.00019 0.00073 D81 -0.00675 0.00000 0.00000 0.00133 0.00132 -0.00543 D82 3.13595 0.00003 0.00000 0.00218 0.00218 3.13814 D83 3.13640 -0.00004 0.00000 -0.00111 -0.00113 3.13527 D84 -0.00408 -0.00001 0.00000 -0.00026 -0.00027 -0.00435 Item Value Threshold Converged? Maximum Force 0.005671 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.641800 0.001800 NO RMS Displacement 0.108003 0.001200 NO Predicted change in Energy=-6.421654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.065722 -0.924658 -0.254117 2 8 0 -6.339971 0.061145 0.479284 3 6 0 -4.991571 0.134272 0.307343 4 6 0 -4.252390 -0.703737 -0.530800 5 6 0 -2.874391 -0.541881 -0.627929 6 6 0 -2.195131 0.446469 0.091104 7 6 0 -0.745008 0.644070 0.028160 8 6 0 0.147965 -0.315114 -0.413017 9 6 0 1.572859 -0.225143 -0.322339 10 6 0 2.263285 0.883694 0.242819 11 6 0 3.634368 0.917062 0.317277 12 6 0 4.390912 -0.157545 -0.176291 13 6 0 3.746478 -1.265247 -0.749937 14 6 0 2.375297 -1.290191 -0.818864 15 1 0 1.883671 -2.148291 -1.262349 16 1 0 4.335650 -2.086595 -1.131420 17 7 0 5.809424 -0.114614 -0.097176 18 8 0 6.474997 -1.068281 -0.538350 19 8 0 6.358663 0.879313 0.415361 20 1 0 4.142200 1.767882 0.748661 21 1 0 1.705839 1.729876 0.620915 22 1 0 -0.230838 -1.172423 -0.958901 23 1 0 -0.380140 1.412308 0.694153 24 6 0 -2.962220 1.278537 0.923079 25 6 0 -4.331836 1.129669 1.036617 26 1 0 -4.911070 1.776361 1.684512 27 1 0 -2.466400 2.058269 1.490105 28 1 0 -2.331224 -1.203750 -1.290208 29 1 0 -4.734307 -1.479718 -1.108347 30 1 0 -8.108232 -0.793098 0.024865 31 1 0 -6.954785 -0.776096 -1.330892 32 1 0 -6.740697 -1.932847 0.013680 33 8 0 -0.816296 2.301973 -1.422911 34 1 0 0.133394 2.361466 -1.581957 35 1 0 -0.134404 -1.492350 1.563549 36 8 0 -0.286599 -2.030805 2.357024 37 1 0 0.157961 -1.552904 3.066916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427024 0.000000 3 C 2.395553 1.361285 0.000000 4 C 2.835524 2.441989 1.396829 0.000000 5 C 4.225341 3.687792 2.411300 1.390868 0.000000 6 C 5.071669 4.180773 2.822110 2.437633 1.398299 7 C 6.518589 5.643308 4.286155 3.798782 2.524124 8 C 7.241137 6.559808 5.209193 4.419052 3.038461 9 C 8.667125 7.958483 6.604348 5.848593 4.468976 10 C 9.515643 8.645723 7.293746 6.750737 5.402424 11 C 10.872458 10.012307 8.661390 8.096121 6.736904 12 C 11.482551 10.753114 9.399470 8.667795 7.289466 13 C 10.828920 10.247280 8.912350 8.021546 6.661385 14 C 9.464955 8.914437 7.587369 6.659815 5.306189 15 H 9.088753 8.691558 7.412352 6.346112 5.061837 16 H 11.493957 11.007999 9.695325 8.719373 7.390828 17 N 12.901557 12.164333 10.811432 10.088369 8.710505 18 O 13.544463 12.904828 11.560428 10.733582 9.364623 19 O 13.561586 12.725124 11.375172 10.770130 9.399868 20 H 11.570343 10.623626 9.289198 8.843928 7.514157 21 H 9.206113 8.218259 6.891994 6.538303 5.262984 22 H 6.875591 6.396216 5.096607 4.071341 2.737791 23 H 7.145463 6.114851 4.800864 4.579572 3.433373 24 C 4.804018 3.617762 2.409717 2.776277 2.393170 25 C 3.655186 2.342002 1.399252 2.413397 2.772894 26 H 3.961857 2.536986 2.144652 3.390037 3.856124 27 H 5.752731 4.473792 3.387797 3.860374 3.378358 28 H 4.854570 4.560824 3.379337 2.125463 1.082458 29 H 2.544267 2.733677 2.162251 1.080718 2.137669 30 H 1.087183 2.015682 3.263953 3.896699 5.280373 31 H 1.092621 2.087033 2.714184 2.819277 4.147123 32 H 1.092613 2.086474 2.723723 2.828223 4.158698 33 O 7.129695 6.257047 5.012547 4.651548 3.599341 34 H 8.024278 7.172493 5.898738 5.453027 4.287933 35 H 7.188139 6.488300 5.274089 4.686791 3.635036 36 O 7.348342 6.674240 5.570055 5.082139 4.221790 37 H 7.975309 7.178030 6.081076 5.754637 4.885612 6 7 8 9 10 6 C 0.000000 7 C 1.464876 0.000000 8 C 2.514805 1.382777 0.000000 9 C 3.849642 2.500178 1.430609 0.000000 10 C 4.482372 3.025447 2.518301 1.423239 0.000000 11 C 5.852834 4.397391 3.769164 2.442040 1.373508 12 C 6.619085 5.202121 4.252466 2.822644 2.405540 13 C 6.240195 4.942102 3.737053 2.447300 2.793452 14 C 4.973212 3.767641 2.465055 1.422945 2.421878 15 H 5.020083 4.046313 2.663565 2.163035 3.406254 16 H 7.110702 5.883387 4.603363 3.428211 3.873738 17 N 8.026404 6.599386 5.673806 4.243983 3.699637 18 O 8.823933 7.441878 6.372935 4.978805 4.707329 19 O 8.570874 7.118104 6.378529 4.966683 4.099013 20 H 6.506940 5.066249 4.652127 3.423551 2.137284 21 H 4.140700 2.745357 2.770915 2.174743 1.081539 22 H 2.753501 2.130330 1.084647 2.134449 3.448535 23 H 2.142593 1.080216 2.118657 2.743849 2.733282 24 C 1.404616 2.473753 3.741407 4.937516 5.284369 25 C 2.434392 3.757409 4.925185 6.208679 6.647273 26 H 3.418170 4.624030 5.862399 7.076355 7.372022 27 H 2.151439 2.664663 4.011200 4.981419 5.030435 28 H 2.156332 2.769226 2.775881 4.139602 5.274193 29 H 3.405334 4.660111 5.067186 6.478589 7.508507 30 H 6.041993 7.502168 8.281606 9.703950 10.508449 31 H 5.115764 6.513464 7.176632 8.604734 9.497594 32 H 5.131210 6.526024 7.088920 8.493785 9.437007 33 O 2.763389 2.204390 2.966282 3.647690 3.777565 34 H 3.447952 2.512672 2.920739 3.217024 3.170183 35 H 3.189625 2.700841 2.317850 2.842030 3.624752 36 O 3.861836 3.576129 3.287182 3.727866 4.412037 37 H 4.288355 3.856953 3.693529 3.905372 4.283097 11 12 13 14 15 11 C 0.000000 12 C 1.403834 0.000000 13 C 2.431870 1.404055 0.000000 14 C 2.783531 2.399686 1.373139 0.000000 15 H 3.867370 3.380658 2.124237 1.083841 0.000000 16 H 3.407708 2.153267 1.080400 2.138910 2.456247 17 N 2.442743 1.421365 2.450674 3.700817 4.572200 18 O 3.569714 2.303028 2.743790 4.115273 4.771883 19 O 2.726321 2.301558 3.574992 4.700773 5.657442 20 H 1.080685 2.150503 3.406210 3.864052 4.947881 21 H 2.114730 3.377500 3.874817 3.412029 4.314914 22 H 4.575411 4.796146 3.983882 2.612549 2.348520 23 H 4.062459 5.097553 5.126760 4.145498 4.650871 24 C 6.634202 7.572284 7.367255 6.174286 6.324706 25 C 8.001441 8.900247 8.613161 7.367778 7.393429 26 H 8.696679 9.681397 9.493737 8.292271 8.381848 27 H 6.316427 7.396583 7.393470 6.323413 6.647877 28 H 6.532238 6.893654 6.101978 4.730853 4.319522 29 H 8.821093 9.267497 8.491064 7.118019 6.653446 30 H 11.870080 12.516908 11.889381 10.529166 10.165214 31 H 10.849581 11.421057 10.728178 9.358252 8.944603 32 H 10.763649 11.273886 10.536111 9.176463 8.720916 33 O 4.975404 5.892224 5.830683 4.843014 5.207730 34 H 4.236769 5.142740 5.186490 4.352361 4.848044 35 H 4.643501 5.028641 4.523830 3.466317 3.533919 36 O 5.312671 5.639672 5.148300 4.209567 4.221816 37 H 5.074116 5.512104 5.246767 4.481616 4.698414 16 17 18 19 20 16 H 0.000000 17 N 2.670278 0.000000 18 O 2.442437 1.243826 0.000000 19 O 3.909184 1.245892 2.171686 0.000000 20 H 4.292916 2.653087 3.891293 2.411089 0.000000 21 H 4.955001 4.556007 5.649641 4.734393 2.440003 22 H 4.660288 6.192438 6.719816 7.037025 5.539370 23 H 6.149286 6.424048 7.393597 6.765594 4.536624 24 C 8.294817 8.939996 9.833839 9.343233 7.123388 25 C 9.495791 10.280023 11.139979 10.711461 8.502912 26 H 10.409310 11.030829 11.944690 11.376392 9.101515 27 H 8.385713 8.702307 9.687029 8.968096 6.656400 28 H 6.726948 8.299379 8.839297 9.097376 7.408967 29 H 9.090267 10.679712 11.231326 11.442932 9.632641 30 H 12.564248 13.934718 14.596694 14.568475 12.536171 31 H 11.367986 12.840742 13.456319 13.529141 11.573221 32 H 11.136443 12.681632 13.255443 13.403836 11.518378 33 O 6.773998 7.176185 8.081090 7.542098 5.439454 34 H 6.135730 6.368113 7.284793 6.703732 4.674895 35 H 5.253320 6.323390 6.948525 7.007356 5.438979 36 O 5.791160 6.845172 7.418141 7.509883 6.052364 37 H 5.946759 6.634696 7.289564 7.169039 5.681204 21 22 23 24 25 21 H 0.000000 22 H 3.830126 0.000000 23 H 2.111284 3.071760 0.000000 24 C 4.699551 4.124258 2.595658 0.000000 25 C 6.081659 5.108807 3.976565 1.382353 0.000000 26 H 6.702006 6.130867 4.652169 2.150726 1.083278 27 H 4.274449 4.629550 2.324497 1.084129 2.132556 28 H 5.343821 2.126586 3.819448 3.385047 3.855050 29 H 7.400495 4.516415 5.529159 3.856807 3.401729 30 H 10.150698 7.947643 8.064439 5.619600 4.356816 31 H 9.224741 6.745882 7.219133 5.024189 4.014586 32 H 9.226497 6.625891 7.218712 5.041516 4.028402 33 O 3.296314 3.553800 2.337455 3.340072 4.447762 34 H 2.779233 3.606832 2.518987 4.126835 5.320952 35 H 3.828549 2.544485 3.041919 4.010556 4.977055 36 O 4.596368 3.425681 3.824777 4.490756 5.300568 37 H 4.376698 4.062405 3.835628 4.727433 5.610400 26 27 28 29 30 26 H 0.000000 27 H 2.468537 0.000000 28 H 4.938180 4.288260 0.000000 29 H 4.293409 4.940922 2.425704 0.000000 30 H 4.424748 6.489028 5.939013 3.624774 0.000000 31 H 4.447974 6.011426 4.643475 2.339900 1.780114 32 H 4.460655 6.031455 4.655659 2.343047 1.780254 33 O 5.167157 3.356769 3.821349 5.454443 8.052816 34 H 6.038111 4.035892 4.343987 6.218804 8.969813 35 H 5.789269 4.248587 3.612926 5.319614 8.150977 36 O 6.027646 4.714192 4.262255 5.665210 8.255230 37 H 6.220138 4.734361 5.030157 6.432144 8.840889 31 32 33 34 35 31 H 0.000000 32 H 1.786555 0.000000 33 O 6.867607 7.422670 0.000000 34 H 7.755618 8.260770 0.964752 0.000000 35 H 7.443682 6.799944 4.876557 4.981749 0.000000 36 O 7.722676 6.867040 5.774206 5.914729 0.970928 37 H 8.398530 7.553681 5.997316 6.077410 1.532729 36 37 36 O 0.000000 37 H 0.964349 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.986670 -0.907634 -0.632366 2 8 0 -6.294833 -0.034707 0.259688 3 6 0 -4.943002 0.073621 0.141735 4 6 0 -4.169416 -0.626086 -0.787300 5 6 0 -2.791277 -0.440767 -0.817355 6 6 0 -2.145520 0.436424 0.059442 7 6 0 -0.696732 0.652642 0.070643 8 6 0 0.220501 -0.224090 -0.478991 9 6 0 1.640928 -0.137126 -0.332478 10 6 0 2.300840 0.881960 0.410213 11 6 0 3.668654 0.914898 0.530732 12 6 0 4.452478 -0.069374 -0.091825 13 6 0 3.838768 -1.085725 -0.841332 14 6 0 2.470590 -1.111144 -0.955148 15 1 0 2.002736 -1.898549 -1.534645 16 1 0 4.448909 -1.837317 -1.321021 17 7 0 5.867444 -0.027286 0.036156 18 8 0 6.557322 -0.900367 -0.519633 19 8 0 6.389192 0.884764 0.705627 20 1 0 4.153149 1.697011 1.097692 21 1 0 1.722200 1.658866 0.891170 22 1 0 -0.131613 -0.994753 -1.156156 23 1 0 -0.360943 1.317428 0.853057 24 6 0 -2.946747 1.130940 0.980652 25 6 0 -4.317145 0.956120 1.029093 26 1 0 -4.922957 1.495852 1.746848 27 1 0 -2.477332 1.822692 1.670917 28 1 0 -2.220907 -0.993680 -1.552664 29 1 0 -4.624676 -1.312470 -1.486991 30 1 0 -8.038412 -0.826825 -0.369164 31 1 0 -6.846251 -0.601419 -1.671758 32 1 0 -6.657153 -1.941636 -0.505636 33 8 0 -0.746191 2.505343 -1.122832 34 1 0 0.206922 2.595123 -1.242252 35 1 0 -0.104770 -1.681476 1.293761 36 8 0 -0.273353 -2.331985 1.994559 37 1 0 0.144395 -1.960194 2.780197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9042438 0.0963972 0.0936712 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.4316946799 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.49D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998518 -0.054411 0.000628 0.000655 Ang= -6.24 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= 26802363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 479. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1334 525. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 9.15D-14 for 2046 1216. Error on total polarization charges = 0.02490 SCF Done: E(RB3LYP) = -1012.42234208 A.U. after 15 cycles NFock= 15 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 -0.000484005 -0.000522567 -0.000248370 2 8 -0.000127531 0.000570398 0.000219047 3 6 0.000683559 0.000245074 0.000212190 4 6 0.000123570 -0.000055468 0.000017407 5 6 -0.000141540 0.000261101 -0.000362319 6 6 -0.000318956 0.000235942 -0.000213773 7 6 0.000718238 0.000438110 0.000199375 8 6 0.002548525 -0.000113630 -0.000248182 9 6 -0.002201137 -0.000215071 0.000065684 10 6 -0.000164646 -0.000220545 -0.000008455 11 6 -0.000237983 0.000023429 0.000020352 12 6 -0.000360708 0.000401162 0.000097650 13 6 0.000600582 0.000240879 0.000136285 14 6 -0.000201638 0.000015897 -0.000033699 15 1 0.000024886 0.000009233 -0.000007460 16 1 0.000125723 -0.000095208 -0.000058650 17 7 0.001661508 0.001206564 0.000794580 18 8 -0.000749785 -0.002531435 -0.001326059 19 8 -0.000827973 0.000940029 0.000381030 20 1 -0.000097302 -0.000095264 -0.000050673 21 1 -0.000173261 0.000090169 0.000032941 22 1 0.000021810 -0.000267484 0.000153208 23 1 -0.000217227 0.000076230 -0.000303323 24 6 0.000294949 -0.000026389 0.000073355 25 6 -0.000173306 -0.000086336 0.000061711 26 1 0.000000851 -0.000022976 0.000013771 27 1 -0.000104507 0.000005297 0.000022535 28 1 0.000184074 -0.000053749 -0.000139010 29 1 -0.000010177 -0.000020547 -0.000004981 30 1 -0.000051285 -0.000085668 -0.000009935 31 1 -0.000015030 0.000012439 -0.000014489 32 1 -0.000028711 -0.000094452 -0.000053370 33 8 -0.001150614 -0.000213813 0.000807290 34 1 0.000885426 -0.000074683 -0.000409862 35 1 -0.000144066 0.001278980 -0.000793637 36 8 -0.000032036 -0.001440317 0.001056411 37 1 0.000139724 0.000184669 -0.000078577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002548525 RMS 0.000596250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002630984 RMS 0.000460938 Search for a saddle point. Step number 107 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 49 84 106 107 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05672 -0.00191 0.00037 0.00228 0.00327 Eigenvalues --- 0.00449 0.00536 0.00603 0.00741 0.01001 Eigenvalues --- 0.01203 0.01264 0.01431 0.01520 0.01592 Eigenvalues --- 0.01707 0.01719 0.01733 0.01774 0.01920 Eigenvalues --- 0.02037 0.02111 0.02213 0.02253 0.02344 Eigenvalues --- 0.02436 0.02540 0.02642 0.02687 0.02711 Eigenvalues --- 0.02729 0.02880 0.03758 0.04589 0.05172 Eigenvalues --- 0.06511 0.07382 0.08412 0.08495 0.09004 Eigenvalues --- 0.10275 0.10421 0.10497 0.10829 0.11113 Eigenvalues --- 0.11254 0.11572 0.11791 0.11918 0.12597 Eigenvalues --- 0.12865 0.14099 0.14823 0.15543 0.15656 Eigenvalues --- 0.16315 0.16761 0.17103 0.17392 0.18034 Eigenvalues --- 0.18846 0.19338 0.19399 0.19845 0.22269 Eigenvalues --- 0.23250 0.24071 0.26088 0.27787 0.27935 Eigenvalues --- 0.29409 0.30051 0.30501 0.32126 0.33051 Eigenvalues --- 0.33276 0.33483 0.33816 0.33870 0.34143 Eigenvalues --- 0.34652 0.34699 0.34813 0.35183 0.35283 Eigenvalues --- 0.35783 0.35906 0.36027 0.36638 0.37639 Eigenvalues --- 0.39079 0.39379 0.41183 0.41659 0.42662 Eigenvalues --- 0.43006 0.43118 0.43479 0.43809 0.45015 Eigenvalues --- 0.45821 0.47625 0.48209 0.48772 0.54961 Eigenvectors required to have negative eigenvalues: R16 R37 A25 R19 D27 1 -0.84226 0.18796 0.17993 -0.14751 -0.13151 D36 D38 D37 R14 D32 1 -0.12561 0.12327 -0.11797 0.11513 0.11324 RFO step: Lambda0=9.509309950D-06 Lambda=-1.91373329D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06923852 RMS(Int)= 0.01954971 Iteration 2 RMS(Cart)= 0.01965321 RMS(Int)= 0.00108858 Iteration 3 RMS(Cart)= 0.00105673 RMS(Int)= 0.00005582 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00005581 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69669 0.00094 0.00000 -0.00582 -0.00582 2.69087 R2 2.05448 0.00004 0.00000 -0.00023 -0.00023 2.05425 R3 2.06475 0.00001 0.00000 -0.00011 -0.00011 2.06464 R4 2.06474 0.00007 0.00000 -0.00008 -0.00008 2.06466 R5 2.57245 0.00069 0.00000 0.00245 0.00245 2.57490 R6 2.63962 0.00013 0.00000 0.00088 0.00089 2.64051 R7 2.64420 -0.00003 0.00000 -0.00056 -0.00056 2.64365 R8 2.62836 -0.00008 0.00000 -0.00117 -0.00117 2.62719 R9 2.04226 0.00002 0.00000 -0.00002 -0.00002 2.04224 R10 2.64240 -0.00001 0.00000 0.00082 0.00082 2.64322 R11 2.04555 0.00021 0.00000 0.00001 0.00001 2.04555 R12 2.76822 0.00010 0.00000 -0.00115 -0.00115 2.76707 R13 2.65434 0.00003 0.00000 0.00014 0.00014 2.65448 R14 2.61307 0.00030 0.00000 -0.00534 -0.00534 2.60773 R15 2.04131 -0.00021 0.00000 -0.00008 -0.00008 2.04123 R16 4.16569 -0.00047 0.00000 0.00199 0.00199 4.16769 R17 2.70346 -0.00260 0.00000 0.00557 0.00557 2.70903 R18 2.04969 0.00013 0.00000 -0.00007 -0.00007 2.04962 R19 4.38010 0.00015 0.00000 0.02395 0.02395 4.40405 R20 2.68953 -0.00017 0.00000 -0.00010 -0.00010 2.68943 R21 2.68898 -0.00018 0.00000 -0.00042 -0.00042 2.68856 R22 2.59555 0.00016 0.00000 -0.00020 -0.00020 2.59535 R23 2.04381 0.00017 0.00000 -0.00030 -0.00030 2.04352 R24 2.65286 0.00019 0.00000 0.00005 0.00005 2.65291 R25 2.04220 -0.00014 0.00000 -0.00004 -0.00004 2.04216 R26 2.65328 -0.00044 0.00000 -0.00044 -0.00044 2.65284 R27 2.68599 0.00006 0.00000 0.00208 0.00208 2.68807 R28 2.59486 -0.00005 0.00000 0.00052 0.00052 2.59537 R29 2.04166 0.00016 0.00000 0.00002 0.00002 2.04168 R30 2.04816 -0.00002 0.00000 0.00004 0.00004 2.04820 R31 2.35049 0.00201 0.00000 -0.00004 -0.00004 2.35045 R32 2.35439 0.00054 0.00000 -0.00311 -0.00311 2.35129 R33 2.61227 0.00018 0.00000 0.00099 0.00099 2.61326 R34 2.04871 -0.00003 0.00000 0.00014 0.00014 2.04885 R35 2.04710 -0.00001 0.00000 -0.00003 -0.00003 2.04707 R36 1.82312 0.00094 0.00000 0.00164 0.00164 1.82476 R37 1.83479 0.00148 0.00000 0.00332 0.00332 1.83811 R38 1.82236 0.00011 0.00000 0.00143 0.00143 1.82379 A1 1.84648 0.00011 0.00000 -0.00162 -0.00162 1.84486 A2 1.94005 -0.00003 0.00000 -0.00006 -0.00006 1.93999 A3 1.93926 0.00011 0.00000 -0.00018 -0.00018 1.93908 A4 1.91112 -0.00004 0.00000 0.00044 0.00044 1.91157 A5 1.91136 -0.00009 0.00000 0.00071 0.00071 1.91207 A6 1.91431 -0.00005 0.00000 0.00066 0.00066 1.91498 A7 2.06685 0.00030 0.00000 -0.00079 -0.00079 2.06606 A8 2.17455 -0.00011 0.00000 -0.00087 -0.00087 2.17368 A9 2.02574 0.00008 0.00000 0.00106 0.00106 2.02680 A10 2.08289 0.00003 0.00000 -0.00018 -0.00018 2.08271 A11 2.09022 0.00002 0.00000 0.00035 0.00035 2.09056 A12 2.11234 -0.00001 0.00000 -0.00023 -0.00023 2.11211 A13 2.08063 -0.00001 0.00000 -0.00012 -0.00012 2.08051 A14 2.12660 -0.00005 0.00000 -0.00014 -0.00015 2.12645 A15 2.05864 0.00013 0.00000 0.00235 0.00235 2.06099 A16 2.09791 -0.00007 0.00000 -0.00223 -0.00223 2.09569 A17 2.15812 -0.00042 0.00000 0.00007 0.00008 2.15819 A18 2.04654 0.00012 0.00000 0.00022 0.00021 2.04674 A19 2.07849 0.00030 0.00000 -0.00028 -0.00028 2.07821 A20 2.16448 -0.00022 0.00000 -0.00218 -0.00217 2.16231 A21 1.98648 0.00014 0.00000 -0.00037 -0.00032 1.98616 A22 1.66868 -0.00060 0.00000 0.01998 0.01999 1.68866 A23 2.06225 0.00010 0.00000 0.00407 0.00401 2.06625 A24 1.90982 0.00068 0.00000 -0.01014 -0.01014 1.89967 A25 1.45241 -0.00013 0.00000 -0.01459 -0.01458 1.43783 A26 2.18873 -0.00011 0.00000 0.00006 0.00028 2.18901 A27 2.07523 0.00012 0.00000 -0.00040 -0.00032 2.07491 A28 1.57236 0.00020 0.00000 0.02925 0.02926 1.60162 A29 2.01468 -0.00001 0.00000 0.00061 0.00032 2.01501 A30 1.67019 -0.00027 0.00000 -0.02982 -0.02983 1.64036 A31 1.55598 -0.00002 0.00000 -0.00328 -0.00328 1.55270 A32 2.16197 -0.00010 0.00000 -0.00018 -0.00019 2.16179 A33 2.08574 -0.00007 0.00000 -0.00039 -0.00039 2.08535 A34 2.03547 0.00017 0.00000 0.00057 0.00057 2.03604 A35 2.12317 -0.00008 0.00000 -0.00025 -0.00025 2.12292 A36 2.09248 -0.00006 0.00000 -0.00077 -0.00077 2.09171 A37 2.06752 0.00014 0.00000 0.00102 0.00102 2.06854 A38 2.09475 -0.00018 0.00000 -0.00003 -0.00003 2.09471 A39 2.10581 0.00005 0.00000 -0.00026 -0.00026 2.10555 A40 2.08261 0.00012 0.00000 0.00030 0.00030 2.08291 A41 2.09463 0.00011 0.00000 0.00016 0.00016 2.09479 A42 2.08879 0.00164 0.00000 0.00071 0.00071 2.08951 A43 2.09975 -0.00175 0.00000 -0.00087 -0.00087 2.09888 A44 2.08652 0.00007 0.00000 0.00007 0.00007 2.08659 A45 2.08717 -0.00008 0.00000 0.00009 0.00009 2.08726 A46 2.10949 0.00001 0.00000 -0.00016 -0.00016 2.10933 A47 2.13177 -0.00009 0.00000 -0.00049 -0.00049 2.13128 A48 2.07097 0.00007 0.00000 0.00038 0.00037 2.07134 A49 2.08045 0.00003 0.00000 0.00012 0.00012 2.08056 A50 2.08418 -0.00246 0.00000 -0.00010 -0.00010 2.08408 A51 2.07939 -0.00017 0.00000 -0.00089 -0.00090 2.07849 A52 2.11962 0.00263 0.00000 0.00098 0.00098 2.12059 A53 2.12462 -0.00010 0.00000 -0.00051 -0.00052 2.12410 A54 2.07840 0.00015 0.00000 0.00023 0.00023 2.07863 A55 2.08016 -0.00005 0.00000 0.00028 0.00029 2.08045 A56 2.09549 -0.00002 0.00000 0.00023 0.00023 2.09572 A57 2.07634 0.00001 0.00000 0.00018 0.00019 2.07653 A58 2.11135 0.00002 0.00000 -0.00042 -0.00042 2.11094 A59 1.69417 0.00013 0.00000 -0.02667 -0.02667 1.66750 A60 1.82813 -0.00041 0.00000 0.00094 0.00094 1.82907 A61 3.10234 0.00081 0.00000 0.01943 0.01942 3.12176 A62 3.08532 -0.00057 0.00000 -0.06808 -0.06809 3.01723 D1 -3.12867 -0.00004 0.00000 -0.00885 -0.00885 -3.13752 D2 -1.05557 -0.00004 0.00000 -0.00933 -0.00933 -1.06489 D3 1.08157 -0.00006 0.00000 -0.00865 -0.00865 1.07292 D4 -0.01456 0.00008 0.00000 0.01322 0.01322 -0.00134 D5 3.12730 0.00009 0.00000 0.01011 0.01011 3.13741 D6 -3.13860 0.00001 0.00000 0.00107 0.00107 -3.13753 D7 0.00307 0.00001 0.00000 0.00419 0.00419 0.00726 D8 0.00271 0.00001 0.00000 0.00427 0.00427 0.00698 D9 -3.13880 0.00001 0.00000 0.00739 0.00739 -3.13141 D10 -3.14025 -0.00002 0.00000 -0.00067 -0.00067 -3.14093 D11 -0.00060 -0.00000 0.00000 -0.00055 -0.00055 -0.00115 D12 0.00159 -0.00002 0.00000 -0.00361 -0.00361 -0.00201 D13 3.14125 -0.00000 0.00000 -0.00349 -0.00349 3.13777 D14 -0.00338 0.00005 0.00000 0.00194 0.00194 -0.00144 D15 -3.13588 -0.00000 0.00000 0.00450 0.00450 -3.13138 D16 3.13814 0.00005 0.00000 -0.00113 -0.00113 3.13701 D17 0.00563 -0.00001 0.00000 0.00144 0.00144 0.00707 D18 3.13150 -0.00010 0.00000 -0.00802 -0.00803 3.12347 D19 -0.00029 -0.00010 0.00000 -0.00849 -0.00850 -0.00879 D20 -0.01939 -0.00004 0.00000 -0.01062 -0.01062 -0.03000 D21 3.13201 -0.00004 0.00000 -0.01109 -0.01109 3.12092 D22 -0.33931 -0.00027 0.00000 -0.05974 -0.05975 -0.39906 D23 -3.07877 -0.00037 0.00000 -0.06489 -0.06489 3.13953 D24 1.72011 0.00002 0.00000 -0.05758 -0.05756 1.66256 D25 2.79231 -0.00027 0.00000 -0.05926 -0.05927 2.73304 D26 0.05285 -0.00038 0.00000 -0.06441 -0.06441 -0.01156 D27 -1.43145 0.00002 0.00000 -0.05710 -0.05708 -1.48853 D28 0.00472 0.00008 0.00000 0.00917 0.00917 0.01390 D29 -3.13598 0.00003 0.00000 0.00613 0.00613 -3.12985 D30 -3.12753 0.00009 0.00000 0.00872 0.00872 -3.11881 D31 0.01495 0.00004 0.00000 0.00568 0.00568 0.02063 D32 -2.98782 -0.00013 0.00000 -0.01630 -0.01632 -3.00414 D33 0.26088 -0.00023 0.00000 -0.01962 -0.01963 0.24126 D34 -1.29386 -0.00033 0.00000 -0.03202 -0.03201 -1.32587 D35 -0.26443 -0.00002 0.00000 -0.01195 -0.01196 -0.27639 D36 2.98427 -0.00012 0.00000 -0.01527 -0.01526 2.96900 D37 1.42953 -0.00021 0.00000 -0.02767 -0.02765 1.40188 D38 1.35308 0.00024 0.00000 -0.03346 -0.03347 1.31961 D39 -1.68141 0.00013 0.00000 -0.03678 -0.03678 -1.71818 D40 3.04704 0.00004 0.00000 -0.04918 -0.04917 2.99787 D41 -3.00061 0.00033 0.00000 0.28429 0.28425 -2.71635 D42 -0.74741 0.00005 0.00000 0.28829 0.28821 -0.45920 D43 1.30361 0.00015 0.00000 0.28721 0.28732 1.59093 D44 -0.00087 0.00001 0.00000 0.01266 0.01266 0.01179 D45 -3.14125 0.00003 0.00000 0.01604 0.01604 -3.12521 D46 3.03691 0.00012 0.00000 0.01582 0.01583 3.05273 D47 -0.10347 0.00014 0.00000 0.01920 0.01921 -0.08427 D48 -1.64454 -0.00003 0.00000 -0.00204 -0.00204 -1.64658 D49 1.49826 -0.00001 0.00000 0.00134 0.00133 1.49960 D50 -1.26921 0.00004 0.00000 -0.32018 -0.32004 -1.58925 D51 0.92505 -0.00004 0.00000 -0.31632 -0.31682 0.60823 D52 2.93870 -0.00006 0.00000 -0.31826 -0.31790 2.62080 D53 3.13143 0.00004 0.00000 0.00574 0.00574 3.13716 D54 -0.01694 0.00001 0.00000 0.00546 0.00546 -0.01148 D55 -0.01135 0.00002 0.00000 0.00245 0.00245 -0.00890 D56 3.12348 -0.00000 0.00000 0.00217 0.00217 3.12564 D57 -3.13240 -0.00004 0.00000 -0.00708 -0.00708 -3.13948 D58 0.00593 -0.00002 0.00000 -0.00346 -0.00346 0.00247 D59 0.01032 -0.00002 0.00000 -0.00394 -0.00394 0.00638 D60 -3.13454 0.00000 0.00000 -0.00032 -0.00032 -3.13486 D61 0.00482 -0.00000 0.00000 0.00080 0.00080 0.00562 D62 3.14030 -0.00002 0.00000 0.00101 0.00101 3.14132 D63 -3.13009 0.00002 0.00000 0.00108 0.00108 -3.12901 D64 0.00539 0.00001 0.00000 0.00129 0.00129 0.00668 D65 0.00331 -0.00001 0.00000 -0.00276 -0.00276 0.00055 D66 3.14012 -0.00001 0.00000 -0.00251 -0.00251 3.13761 D67 -3.13225 0.00000 0.00000 -0.00296 -0.00296 -3.13522 D68 0.00455 0.00000 0.00000 -0.00271 -0.00271 0.00184 D69 -0.00435 0.00001 0.00000 0.00131 0.00131 -0.00304 D70 3.13707 0.00000 0.00000 -0.00027 -0.00027 3.13681 D71 -3.14112 0.00000 0.00000 0.00105 0.00105 -3.14007 D72 0.00030 -0.00001 0.00000 -0.00053 -0.00053 -0.00023 D73 -3.13918 0.00004 0.00000 -0.00111 -0.00111 -3.14028 D74 0.00398 -0.00005 0.00000 0.00480 0.00480 0.00877 D75 -0.00239 0.00004 0.00000 -0.00085 -0.00085 -0.00324 D76 3.14077 -0.00004 0.00000 0.00505 0.00505 -3.13736 D77 -0.00273 0.00000 0.00000 0.00213 0.00213 -0.00060 D78 -3.14104 -0.00002 0.00000 -0.00151 -0.00151 3.14063 D79 3.13903 0.00001 0.00000 0.00372 0.00372 -3.14043 D80 0.00073 -0.00001 0.00000 0.00008 0.00008 0.00081 D81 -0.00543 -0.00002 0.00000 -0.00328 -0.00328 -0.00871 D82 3.13814 -0.00004 0.00000 -0.00340 -0.00340 3.13473 D83 3.13527 0.00003 0.00000 -0.00024 -0.00024 3.13504 D84 -0.00435 0.00001 0.00000 -0.00036 -0.00036 -0.00471 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.642835 0.001800 NO RMS Displacement 0.082033 0.001200 NO Predicted change in Energy=-7.388208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.080844 -0.903102 -0.280833 2 8 0 -6.358070 0.063286 0.475021 3 6 0 -5.009045 0.144404 0.301301 4 6 0 -4.272896 -0.660249 -0.572232 5 6 0 -2.895743 -0.495640 -0.667827 6 6 0 -2.212783 0.461805 0.089346 7 6 0 -0.762192 0.654361 0.036519 8 6 0 0.128404 -0.316185 -0.374749 9 6 0 1.556427 -0.222941 -0.290269 10 6 0 2.247304 0.897469 0.250867 11 6 0 3.618698 0.936288 0.314111 12 6 0 4.374850 -0.143766 -0.168107 13 6 0 3.729747 -1.263827 -0.715849 14 6 0 2.357851 -1.295103 -0.772280 15 1 0 1.865616 -2.162262 -1.197131 16 1 0 4.318641 -2.089220 -1.088969 17 7 0 5.795023 -0.094775 -0.103922 18 8 0 6.459307 -1.054311 -0.534114 19 8 0 6.344040 0.906583 0.390056 20 1 0 4.126827 1.795507 0.728096 21 1 0 1.689231 1.747655 0.618462 22 1 0 -0.251886 -1.192097 -0.889083 23 1 0 -0.402756 1.439251 0.685769 24 6 0 -2.977223 1.266357 0.950436 25 6 0 -4.346940 1.113028 1.063185 26 1 0 -4.923738 1.736098 1.735899 27 1 0 -2.479394 2.025607 1.543057 28 1 0 -2.353872 -1.127043 -1.360234 29 1 0 -4.757761 -1.410496 -1.180478 30 1 0 -8.121389 -0.787083 0.011587 31 1 0 -6.980389 -0.720338 -1.353307 32 1 0 -6.745968 -1.916359 -0.046570 33 8 0 -0.771134 2.287165 -1.445998 34 1 0 0.126932 2.129430 -1.763835 35 1 0 -0.078678 -1.463454 1.643225 36 8 0 -0.174606 -2.042457 2.418896 37 1 0 0.498134 -1.736503 3.039578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423946 0.000000 3 C 2.393428 1.362581 0.000000 4 C 2.833454 2.442988 1.397298 0.000000 5 C 4.222660 3.688659 2.411413 1.390247 0.000000 6 C 5.069322 4.182220 2.822189 2.437367 1.398730 7 C 6.515501 5.644067 4.285548 3.797870 2.524013 8 C 7.233709 6.552896 5.202170 4.419143 3.043610 9 C 8.664015 7.956561 6.602297 5.852500 4.476464 10 C 9.515203 8.648616 7.295495 6.754034 5.407003 11 C 10.872788 10.016183 8.664017 8.100111 6.741851 12 C 11.481386 10.754164 9.400047 8.672577 7.296236 13 C 10.825351 10.244190 8.909780 8.026657 6.670047 14 C 9.459606 8.908886 7.582606 6.664073 5.315101 15 H 9.080981 8.682059 7.404523 6.350422 5.072309 16 H 11.489483 11.003250 9.691628 8.724878 7.400283 17 N 12.902428 12.167901 10.814310 10.094656 8.718262 18 O 13.543364 12.905523 11.561053 10.739503 9.372671 19 O 13.562912 12.730356 11.378987 10.774985 9.405261 20 H 11.572049 10.630037 9.293678 8.847425 7.517609 21 H 9.205947 8.222939 6.894774 6.539321 5.263924 22 H 6.862081 6.381399 5.082698 4.068388 2.742989 23 H 7.142674 6.115836 4.800244 4.579132 3.433804 24 C 4.802320 3.619879 2.410074 2.776526 2.393752 25 C 3.653135 2.343616 1.398958 2.413417 2.773119 26 H 3.960517 2.538784 2.144491 3.390214 3.856336 27 H 5.751283 4.476107 3.388218 3.860690 3.379060 28 H 4.853815 4.562745 3.380417 2.126381 1.082460 29 H 2.542346 2.733807 2.162528 1.080708 2.137028 30 H 1.087062 2.011764 3.261638 3.894589 5.277681 31 H 1.092563 2.084258 2.715088 2.818547 4.147855 32 H 1.092571 2.083631 2.717473 2.823157 4.150739 33 O 7.165741 6.312670 5.060076 4.659727 3.586575 34 H 7.959119 7.164962 5.880763 5.344223 4.150758 35 H 7.283291 6.567069 5.356724 4.810910 3.770077 36 O 7.502186 6.815279 5.713001 5.258644 4.396031 37 H 8.316285 7.538151 6.431563 6.079986 5.177161 6 7 8 9 10 6 C 0.000000 7 C 1.464268 0.000000 8 C 2.510340 1.379951 0.000000 9 C 3.849666 2.500489 1.433555 0.000000 10 C 4.484224 3.026898 2.520731 1.423185 0.000000 11 C 5.855068 4.398721 3.771653 2.441730 1.373401 12 C 6.620416 5.202700 4.254966 2.822180 2.405444 13 C 6.240176 4.941965 3.739524 2.447014 2.793452 14 C 4.971902 3.766860 2.467132 1.422724 2.422069 15 H 5.017378 4.044827 2.664998 2.163090 3.406513 16 H 7.110250 5.882927 4.605632 3.427936 3.873746 17 N 8.029451 6.601364 5.677406 4.244626 3.700910 18 O 8.825670 7.442798 6.375779 4.978842 4.708143 19 O 8.573650 7.119491 6.380770 4.965874 4.099111 20 H 6.509793 5.067840 4.654341 3.423179 2.137014 21 H 4.142353 2.746530 2.771657 2.174092 1.081382 22 H 2.745511 2.127571 1.084611 2.137250 3.451336 23 H 2.141803 1.080172 2.118581 2.748442 2.739614 24 C 1.404688 2.473084 3.729005 4.930653 5.284047 25 C 2.434560 3.756972 4.913147 6.202129 6.647584 26 H 3.418222 4.623474 5.847294 7.066523 7.371056 27 H 2.151705 2.664349 3.995320 4.970403 5.028332 28 H 2.155371 2.767266 2.791123 4.153633 5.278741 29 H 3.405126 4.659323 5.071620 6.486273 7.513081 30 H 6.039652 7.499077 8.272248 9.698943 10.507367 31 H 5.119451 6.518234 7.187201 8.617116 9.504787 32 H 5.120928 6.513146 7.065780 8.476840 9.427886 33 O 2.787037 2.205445 2.955364 3.613016 3.731162 34 H 3.418994 2.491515 2.812578 3.122260 3.173756 35 H 3.267348 2.744784 2.330521 2.819723 3.594831 36 O 3.981495 3.646068 3.297922 3.694143 4.382826 37 H 4.570065 4.040175 3.716401 3.807720 4.215959 11 12 13 14 15 11 C 0.000000 12 C 1.403857 0.000000 13 C 2.431800 1.403822 0.000000 14 C 2.783718 2.399768 1.373412 0.000000 15 H 3.867578 3.380750 2.124571 1.083863 0.000000 16 H 3.407675 2.153123 1.080412 2.139068 2.456495 17 N 2.444224 1.422467 2.450817 3.701573 4.572729 18 O 3.570858 2.303913 2.743616 4.115416 4.771703 19 O 2.726562 2.300541 3.573267 4.699803 5.656258 20 H 1.080665 2.150692 3.406196 3.864230 4.948081 21 H 2.115133 3.377678 3.874675 3.411684 4.314503 22 H 4.578113 4.798488 3.986045 2.614379 2.349452 23 H 4.069791 5.104955 5.133102 4.150126 4.654214 24 C 6.634759 7.569185 7.359468 6.163752 6.310353 25 C 8.002734 8.897485 8.605072 7.356782 7.377831 26 H 8.696804 9.675892 9.481214 8.276514 8.360335 27 H 6.315350 7.390191 7.380817 6.307680 6.627668 28 H 6.536999 6.903890 6.119179 4.751238 4.347684 29 H 8.826453 9.275457 8.501481 7.128245 6.665924 30 H 11.869759 12.514077 11.883007 10.520789 10.153441 31 H 10.856580 11.431473 10.742846 9.373935 8.964113 32 H 10.756114 11.261858 10.517335 9.153804 8.691583 33 O 4.918687 5.832974 5.779324 4.803862 5.178010 34 H 4.234841 5.075291 5.058927 4.205664 4.665061 35 H 4.603900 4.985620 4.484326 3.435066 3.512297 36 O 5.262338 5.567330 5.067234 4.141917 4.153614 37 H 4.930507 5.277781 4.976944 4.264228 4.472245 16 17 18 19 20 16 H 0.000000 17 N 2.669800 0.000000 18 O 2.441588 1.243803 0.000000 19 O 3.906993 1.244248 2.170825 0.000000 20 H 4.292974 2.654864 3.892955 2.412570 0.000000 21 H 4.954869 4.557841 5.650935 4.735696 2.440529 22 H 4.662027 6.195619 6.721986 7.038956 5.542036 23 H 6.155599 6.433453 7.402289 6.774249 4.543768 24 C 8.285451 8.939612 9.830437 9.345021 7.127198 25 C 9.485698 10.280095 11.136593 10.714140 8.507807 26 H 10.393966 11.028549 11.937884 11.378147 9.106697 27 H 8.370940 8.699111 9.679923 8.968535 6.660274 28 H 6.746984 8.309536 8.852112 9.102353 7.409580 29 H 9.102204 10.688843 11.241320 11.449255 9.636235 30 H 12.556318 13.934100 14.593351 14.569159 12.538020 31 H 11.384717 12.851593 13.468780 13.536122 11.577217 32 H 11.114947 12.672723 13.242361 13.398058 11.515022 33 O 6.722056 7.112611 8.017249 7.476818 5.381304 34 H 5.985222 6.311074 7.193567 6.692312 4.724445 35 H 5.214680 6.279026 6.903148 6.959800 5.398570 36 O 5.700577 6.767167 7.328404 7.436785 6.007587 37 H 5.636096 6.374472 6.983712 6.941216 5.566458 21 22 23 24 25 21 H 0.000000 22 H 3.831810 0.000000 23 H 2.115669 3.070328 0.000000 24 C 4.702940 4.105519 2.593804 0.000000 25 C 6.085712 5.088656 3.975607 1.382877 0.000000 26 H 6.706726 6.106641 4.650825 2.150938 1.083263 27 H 4.278968 4.607680 2.321892 1.084202 2.133262 28 H 5.340956 2.155124 3.818225 3.384690 3.855282 29 H 7.400934 4.520567 5.529015 3.857027 3.401613 30 H 10.150934 7.931224 8.061537 5.617873 4.354623 31 H 9.227197 6.760977 7.217126 5.027875 4.016929 32 H 9.220621 6.588436 7.213375 5.032608 4.020458 33 O 3.256757 3.561606 2.323595 3.413469 4.523382 34 H 2.874347 3.455609 2.599515 4.212830 5.388938 35 H 3.806161 2.552689 3.073669 4.041459 5.019240 36 O 4.591340 3.416404 3.895905 4.578132 5.404019 37 H 4.406798 4.036494 4.054310 5.045770 5.958247 26 27 28 29 30 26 H 0.000000 27 H 2.468973 0.000000 28 H 4.938404 4.287663 0.000000 29 H 4.293468 4.941196 2.427209 0.000000 30 H 4.423196 6.487583 5.938157 3.622658 0.000000 31 H 4.450515 6.015654 4.644364 2.333722 1.780245 32 H 4.454006 6.022431 4.651799 2.344058 1.780570 33 O 5.260444 3.452682 3.764204 5.443932 8.099494 34 H 6.157283 4.211799 4.113624 6.060661 8.927092 35 H 5.806921 4.236392 3.782914 5.465338 8.234374 36 O 6.107228 4.756920 4.457466 5.861757 8.397765 37 H 6.569265 5.025805 5.278610 6.748303 9.185113 31 32 33 34 35 31 H 0.000000 32 H 1.786891 0.000000 33 O 6.899892 7.438189 0.000000 34 H 7.668359 8.158074 0.965621 0.000000 35 H 7.560756 6.892988 4.908150 4.955719 0.000000 36 O 7.892794 7.019774 5.834285 5.915303 0.972683 37 H 8.732602 7.876146 6.158030 6.177055 1.535275 36 37 36 O 0.000000 37 H 0.965108 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.998024 -0.864248 -0.682893 2 8 0 -6.307937 -0.055379 0.264279 3 6 0 -4.955930 0.067610 0.147764 4 6 0 -4.186673 -0.549079 -0.842378 5 6 0 -2.809685 -0.358922 -0.865458 6 6 0 -2.159316 0.440620 0.080162 7 6 0 -0.710414 0.650550 0.106482 8 6 0 0.203094 -0.216442 -0.457511 9 6 0 1.627070 -0.130478 -0.316140 10 6 0 2.288994 0.870488 0.448960 11 6 0 3.657623 0.906689 0.557463 12 6 0 4.440024 -0.055173 -0.100932 13 6 0 3.824024 -1.054188 -0.871145 14 6 0 2.454617 -1.084297 -0.971534 15 1 0 1.984931 -1.857537 -1.568403 16 1 0 4.433096 -1.788293 -1.378503 17 7 0 5.857256 -0.008806 0.011829 18 8 0 6.544911 -0.863052 -0.575061 19 8 0 6.380153 0.883306 0.703832 20 1 0 4.143585 1.674340 1.142605 21 1 0 1.710560 1.630214 0.956522 22 1 0 -0.152212 -0.980278 -1.140662 23 1 0 -0.378365 1.299027 0.903974 24 6 0 -2.956521 1.059385 1.057272 25 6 0 -4.326674 0.877065 1.099553 26 1 0 -4.929008 1.355245 1.862439 27 1 0 -2.484310 1.694591 1.798235 28 1 0 -2.241635 -0.841765 -1.650253 29 1 0 -4.645626 -1.172356 -1.596577 30 1 0 -8.047349 -0.814227 -0.403397 31 1 0 -6.871530 -0.478467 -1.697223 32 1 0 -6.656554 -1.901097 -0.637559 33 8 0 -0.700932 2.537236 -1.035583 34 1 0 0.207183 2.450084 -1.352058 35 1 0 -0.042710 -1.730913 1.296709 36 8 0 -0.151751 -2.448618 1.944106 37 1 0 0.500343 -2.262358 2.630774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8963499 0.0963367 0.0936911 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.5533492210 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.12D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.41D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999775 -0.021180 -0.001059 -0.000739 Ang= -2.43 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= 27144192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1978 867. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-13 for 1417 1228. Error on total polarization charges = 0.02491 SCF Done: E(RB3LYP) = -1012.42245742 A.U. after 15 cycles NFock= 15 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 -0.001260720 -0.001161891 -0.000797007 2 8 0.001914302 0.001794196 0.001141226 3 6 0.000255761 0.000321418 0.000243126 4 6 -0.000130775 -0.000031934 -0.000043799 5 6 0.000226068 0.000105458 0.000142818 6 6 -0.001076484 0.000322350 -0.000134947 7 6 -0.000044707 0.002097389 0.001320786 8 6 0.005425142 -0.001637794 -0.000473639 9 6 -0.003338951 -0.000440996 -0.000094691 10 6 -0.000608228 -0.000414505 -0.000127714 11 6 0.000145749 -0.000067439 0.000039234 12 6 -0.000374356 0.000254127 -0.000173973 13 6 0.000603487 0.000267669 0.000062322 14 6 -0.000305014 0.000164646 0.000038873 15 1 0.000040240 0.000018534 0.000034275 16 1 0.000128141 -0.000105364 -0.000011205 17 7 0.000777260 -0.000047191 0.001184229 18 8 -0.000800996 -0.002338628 -0.001531758 19 8 -0.000105398 0.002124160 0.000595682 20 1 -0.000062893 -0.000067129 -0.000081581 21 1 -0.000207132 0.000122560 -0.000000143 22 1 0.000035688 -0.000175830 -0.000199925 23 1 -0.000045941 -0.000277242 -0.000314258 24 6 0.000333559 -0.000132092 -0.000190809 25 6 -0.000359734 -0.000039328 -0.000006027 26 1 -0.000016387 -0.000002445 -0.000004700 27 1 -0.000108531 -0.000013686 0.000131298 28 1 0.000166802 -0.000185290 -0.000174935 29 1 -0.000005139 -0.000035553 0.000015578 30 1 -0.000285970 -0.000328405 -0.000203843 31 1 -0.000141154 -0.000147674 -0.000174394 32 1 -0.000147015 -0.000276890 -0.000162436 33 8 -0.000120851 0.000023922 0.000018655 34 1 -0.000365560 0.000160072 0.000069301 35 1 -0.000120497 -0.000086882 0.000379014 36 8 0.000297056 0.000284797 0.000108319 37 1 -0.000316822 -0.000047110 -0.000622953 ------------------------------------------------------------------- Cartesian Forces: Max 0.005425142 RMS 0.000860300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004132389 RMS 0.000597374 Search for a saddle point. Step number 108 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 48 64 107 108 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05223 -0.00015 0.00067 0.00142 0.00344 Eigenvalues --- 0.00436 0.00536 0.00570 0.00727 0.00983 Eigenvalues --- 0.01203 0.01258 0.01418 0.01510 0.01585 Eigenvalues --- 0.01703 0.01717 0.01724 0.01776 0.01917 Eigenvalues --- 0.01923 0.02110 0.02152 0.02222 0.02336 Eigenvalues --- 0.02392 0.02515 0.02627 0.02683 0.02711 Eigenvalues --- 0.02729 0.02878 0.03765 0.04558 0.04839 Eigenvalues --- 0.06478 0.07382 0.08411 0.08495 0.08855 Eigenvalues --- 0.10268 0.10419 0.10453 0.10819 0.11109 Eigenvalues --- 0.11255 0.11568 0.11794 0.11915 0.12593 Eigenvalues --- 0.12859 0.14082 0.14833 0.15528 0.15656 Eigenvalues --- 0.16315 0.16760 0.17100 0.17385 0.18032 Eigenvalues --- 0.18844 0.19334 0.19399 0.19846 0.22282 Eigenvalues --- 0.23239 0.23980 0.26044 0.27775 0.27938 Eigenvalues --- 0.29365 0.30172 0.30496 0.32109 0.33048 Eigenvalues --- 0.33271 0.33483 0.33817 0.33876 0.34172 Eigenvalues --- 0.34648 0.34695 0.34812 0.35190 0.35294 Eigenvalues --- 0.35786 0.35920 0.36027 0.36631 0.37626 Eigenvalues --- 0.39079 0.39358 0.41181 0.41687 0.42681 Eigenvalues --- 0.43009 0.43128 0.43478 0.43823 0.45027 Eigenvalues --- 0.45838 0.47718 0.48216 0.48772 0.54976 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D32 1 -0.83793 0.18321 0.18070 0.14298 0.13210 D36 D27 D23 R14 D24 1 -0.12946 -0.12082 0.11831 0.11318 -0.09784 RFO step: Lambda0=6.887513272D-07 Lambda=-3.72004262D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06740757 RMS(Int)= 0.03558177 Iteration 2 RMS(Cart)= 0.02551693 RMS(Int)= 0.01019737 Iteration 3 RMS(Cart)= 0.01026830 RMS(Int)= 0.00044334 Iteration 4 RMS(Cart)= 0.00040792 RMS(Int)= 0.00018516 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00018516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69087 0.00294 0.00000 0.01242 0.01242 2.70329 R2 2.05425 0.00018 0.00000 0.00053 0.00053 2.05478 R3 2.06464 0.00013 0.00000 0.00030 0.00030 2.06494 R4 2.06466 0.00018 0.00000 0.00035 0.00035 2.06501 R5 2.57490 -0.00009 0.00000 -0.00116 -0.00116 2.57375 R6 2.64051 0.00002 0.00000 -0.00058 -0.00058 2.63993 R7 2.64365 -0.00021 0.00000 -0.00035 -0.00035 2.64330 R8 2.62719 0.00006 0.00000 0.00079 0.00079 2.62797 R9 2.04224 0.00002 0.00000 0.00004 0.00004 2.04228 R10 2.64322 -0.00010 0.00000 -0.00045 -0.00045 2.64277 R11 2.04555 0.00030 0.00000 0.00049 0.00049 2.04604 R12 2.76707 0.00060 0.00000 0.00452 0.00452 2.77159 R13 2.65448 -0.00013 0.00000 0.00014 0.00013 2.65461 R14 2.60773 0.00256 0.00000 0.01341 0.01341 2.62114 R15 2.04123 -0.00041 0.00000 -0.00207 -0.00207 2.03916 R16 4.16769 0.00008 0.00000 -0.01213 -0.01213 4.15555 R17 2.70903 -0.00413 0.00000 -0.01653 -0.01653 2.69250 R18 2.04962 0.00022 0.00000 -0.00070 -0.00070 2.04892 R19 4.40405 -0.00018 0.00000 -0.00884 -0.00884 4.39521 R20 2.68943 -0.00048 0.00000 0.00015 0.00015 2.68958 R21 2.68856 -0.00036 0.00000 0.00007 0.00007 2.68863 R22 2.59535 0.00035 0.00000 0.00066 0.00066 2.59601 R23 2.04352 0.00020 0.00000 0.00132 0.00132 2.04483 R24 2.65291 0.00000 0.00000 -0.00015 -0.00015 2.65276 R25 2.04216 -0.00011 0.00000 -0.00034 -0.00034 2.04182 R26 2.65284 -0.00048 0.00000 -0.00067 -0.00067 2.65217 R27 2.68807 -0.00013 0.00000 -0.00086 -0.00086 2.68721 R28 2.59537 -0.00004 0.00000 -0.00040 -0.00040 2.59497 R29 2.04168 0.00015 0.00000 0.00027 0.00027 2.04196 R30 2.04820 -0.00005 0.00000 -0.00024 -0.00024 2.04796 R31 2.35045 0.00190 0.00000 0.00406 0.00406 2.35451 R32 2.35129 0.00190 0.00000 0.00495 0.00495 2.35624 R33 2.61326 0.00011 0.00000 -0.00002 -0.00002 2.61324 R34 2.04885 0.00001 0.00000 -0.00034 -0.00034 2.04850 R35 2.04707 0.00000 0.00000 -0.00002 -0.00002 2.04705 R36 1.82476 -0.00039 0.00000 -0.00264 -0.00264 1.82212 R37 1.83811 -0.00055 0.00000 -0.00413 -0.00413 1.83397 R38 1.82379 -0.00063 0.00000 -0.00159 -0.00159 1.82220 A1 1.84486 0.00056 0.00000 0.00320 0.00320 1.84805 A2 1.93999 0.00018 0.00000 0.00066 0.00066 1.94065 A3 1.93908 0.00028 0.00000 0.00096 0.00096 1.94003 A4 1.91157 -0.00033 0.00000 -0.00161 -0.00161 1.90996 A5 1.91207 -0.00038 0.00000 -0.00166 -0.00166 1.91041 A6 1.91498 -0.00031 0.00000 -0.00148 -0.00148 1.91350 A7 2.06606 0.00076 0.00000 0.00246 0.00246 2.06852 A8 2.17368 0.00001 0.00000 0.00075 0.00075 2.17443 A9 2.02680 -0.00019 0.00000 -0.00122 -0.00122 2.02558 A10 2.08271 0.00017 0.00000 0.00047 0.00047 2.08318 A11 2.09056 -0.00009 0.00000 -0.00000 -0.00000 2.09056 A12 2.11211 0.00004 0.00000 0.00010 0.00009 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-0.00255 0.00000 -0.01163 -0.01164 2.07244 A51 2.07849 0.00003 0.00000 0.00236 0.00235 2.08085 A52 2.12059 0.00253 0.00000 0.00932 0.00931 2.12990 A53 2.12410 -0.00008 0.00000 0.00083 0.00082 2.12492 A54 2.07863 0.00018 0.00000 0.00081 0.00081 2.07944 A55 2.08045 -0.00011 0.00000 -0.00163 -0.00163 2.07882 A56 2.09572 -0.00008 0.00000 -0.00071 -0.00072 2.09501 A57 2.07653 0.00003 0.00000 0.00016 0.00016 2.07668 A58 2.11094 0.00006 0.00000 0.00056 0.00056 2.11149 A59 1.66750 0.00021 0.00000 0.00303 0.00303 1.67053 A60 1.82907 -0.00054 0.00000 -0.00078 -0.00078 1.82828 A61 3.12176 0.00030 0.00000 0.01390 0.01390 3.13565 A62 3.01723 0.00013 0.00000 0.01542 0.01543 3.03266 D1 -3.13752 -0.00004 0.00000 -0.00096 -0.00096 -3.13848 D2 -1.06489 -0.00000 0.00000 -0.00062 -0.00062 -1.06552 D3 1.07292 -0.00007 0.00000 -0.00138 -0.00138 1.07154 D4 -0.00134 0.00003 0.00000 0.00169 0.00169 0.00035 D5 3.13741 0.00008 0.00000 0.00454 0.00454 -3.14124 D6 -3.13753 0.00003 0.00000 -0.00054 -0.00054 -3.13807 D7 0.00726 0.00001 0.00000 -0.00446 -0.00446 0.00280 D8 0.00698 -0.00001 0.00000 -0.00347 -0.00347 0.00351 D9 -3.13141 -0.00004 0.00000 -0.00739 -0.00739 -3.13880 D10 -3.14093 -0.00006 0.00000 -0.00093 -0.00092 3.14134 D11 -0.00115 -0.00002 0.00000 0.00134 0.00134 0.00020 D12 -0.00201 -0.00001 0.00000 0.00176 0.00176 -0.00025 D13 3.13777 0.00003 0.00000 0.00403 0.00403 -3.14139 D14 -0.00144 0.00002 0.00000 -0.00061 -0.00062 -0.00205 D15 -3.13138 -0.00002 0.00000 -0.00386 -0.00386 -3.13524 D16 3.13701 0.00004 0.00000 0.00323 0.00323 3.14025 D17 0.00707 0.00000 0.00000 -0.00001 -0.00001 0.00706 D18 3.12347 -0.00005 0.00000 0.00386 0.00386 3.12733 D19 -0.00879 0.00000 0.00000 0.00619 0.00619 -0.00260 D20 -0.03000 -0.00001 0.00000 0.00714 0.00715 -0.02286 D21 3.12092 0.00004 0.00000 0.00947 0.00947 3.13040 D22 -0.39906 -0.00013 0.00000 0.07248 0.07248 -0.32658 D23 3.13953 -0.00006 0.00000 0.07424 0.07425 -3.06941 D24 1.66256 0.00039 0.00000 0.07764 0.07763 1.74018 D25 2.73304 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0.01718 0.01721 1.60813 D44 0.01179 -0.00019 0.00000 -0.00092 -0.00085 0.01095 D45 -3.12521 -0.00022 0.00000 -0.00335 -0.00327 -3.12848 D46 3.05273 -0.00002 0.00000 -0.00265 -0.00263 3.05010 D47 -0.08427 -0.00005 0.00000 -0.00507 -0.00506 -0.08933 D48 -1.64658 0.00015 0.00000 0.08271 0.08262 -1.56396 D49 1.49960 0.00012 0.00000 0.08029 0.08020 1.57980 D50 -1.58925 0.00004 0.00000 -0.46567 -0.46711 -2.05636 D51 0.60823 -0.00007 0.00000 -0.48176 -0.48021 0.12802 D52 2.62080 -0.00009 0.00000 -0.46937 -0.46948 2.15132 D53 3.13716 -0.00003 0.00000 -0.00420 -0.00420 3.13297 D54 -0.01148 -0.00006 0.00000 -0.00706 -0.00706 -0.01853 D55 -0.00890 -0.00001 0.00000 -0.00183 -0.00183 -0.01073 D56 3.12564 -0.00003 0.00000 -0.00470 -0.00469 3.12095 D57 -3.13948 0.00004 0.00000 0.00374 0.00374 -3.13573 D58 0.00247 0.00000 0.00000 0.00136 0.00136 0.00383 D59 0.00638 0.00002 0.00000 0.00149 0.00149 0.00787 D60 -3.13486 -0.00002 0.00000 -0.00089 -0.00089 -3.13575 D61 0.00562 -0.00001 0.00000 0.00104 0.00104 0.00666 D62 3.14132 -0.00003 0.00000 -0.00236 -0.00237 3.13895 D63 -3.12901 0.00001 0.00000 0.00388 0.00389 -3.12512 D64 0.00668 -0.00000 0.00000 0.00048 0.00049 0.00717 D65 0.00055 0.00002 0.00000 0.00018 0.00018 0.00073 D66 3.13761 0.00001 0.00000 -0.00063 -0.00064 3.13697 D67 -3.13522 0.00004 0.00000 0.00354 0.00354 -3.13168 D68 0.00184 0.00002 0.00000 0.00273 0.00272 0.00457 D69 -0.00304 -0.00001 0.00000 -0.00051 -0.00051 -0.00355 D70 3.13681 0.00001 0.00000 0.00177 0.00177 3.13857 D71 -3.14007 -0.00001 0.00000 0.00026 0.00026 -3.13981 D72 -0.00023 0.00002 0.00000 0.00254 0.00253 0.00231 D73 -3.14028 0.00038 0.00000 0.01195 0.01195 -3.12833 D74 0.00877 -0.00038 0.00000 0.00405 0.00405 0.01283 D75 -0.00324 0.00037 0.00000 0.01116 0.01116 0.00793 D76 -3.13736 -0.00039 0.00000 0.00326 0.00326 -3.13410 D77 -0.00060 -0.00001 0.00000 -0.00037 -0.00037 -0.00097 D78 3.14063 0.00003 0.00000 0.00203 0.00203 -3.14052 D79 -3.14043 -0.00003 0.00000 -0.00267 -0.00267 3.14009 D80 0.00081 0.00000 0.00000 -0.00027 -0.00028 0.00054 D81 -0.00871 0.00004 0.00000 0.00409 0.00409 -0.00462 D82 3.13473 -0.00000 0.00000 0.00178 0.00178 3.13651 D83 3.13504 0.00007 0.00000 0.00254 0.00254 3.13758 D84 -0.00471 0.00002 0.00000 0.00023 0.00023 -0.00448 Item Value Threshold Converged? Maximum Force 0.004132 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.611855 0.001800 NO RMS Displacement 0.078464 0.001200 NO Predicted change in Energy=-3.151649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.101931 -0.899410 -0.285494 2 8 0 -6.374572 0.097637 0.437854 3 6 0 -5.023543 0.161163 0.277711 4 6 0 -4.282617 -0.684747 -0.551174 5 6 0 -2.902841 -0.533404 -0.636377 6 6 0 -2.222748 0.451352 0.087166 7 6 0 -0.768509 0.636327 0.041677 8 6 0 0.125875 -0.327849 -0.399162 9 6 0 1.544367 -0.235176 -0.302375 10 6 0 2.226311 0.870389 0.279309 11 6 0 3.597115 0.911065 0.359488 12 6 0 4.360947 -0.152240 -0.147011 13 6 0 3.725088 -1.256147 -0.735902 14 6 0 2.354229 -1.289703 -0.808686 15 1 0 1.869327 -2.145443 -1.263726 16 1 0 4.321176 -2.068787 -1.125641 17 7 0 5.780397 -0.112429 -0.071530 18 8 0 6.432344 -1.064118 -0.542334 19 8 0 6.334384 0.869500 0.460999 20 1 0 4.097904 1.759902 0.802353 21 1 0 1.659308 1.708565 0.662542 22 1 0 -0.254864 -1.184165 -0.944448 23 1 0 -0.406484 1.397010 0.715992 24 6 0 -2.991828 1.292238 0.908613 25 6 0 -4.364128 1.154449 1.009227 26 1 0 -4.944524 1.806909 1.650222 27 1 0 -2.496643 2.069524 1.479334 28 1 0 -2.358498 -1.201015 -1.292325 29 1 0 -4.764792 -1.459472 -1.130211 30 1 0 -8.145382 -0.764232 -0.011182 31 1 0 -6.989342 -0.765715 -1.364146 32 1 0 -6.778954 -1.904790 -0.004406 33 8 0 -0.803036 2.314366 -1.379134 34 1 0 0.084662 2.165626 -1.724959 35 1 0 -0.012496 -1.364343 1.678354 36 8 0 -0.067885 -1.886946 2.494248 37 1 0 0.821914 -1.858811 2.864755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430520 0.000000 3 C 2.400357 1.361969 0.000000 4 C 2.839930 2.442657 1.396991 0.000000 5 C 4.229591 3.688509 2.411505 1.390664 0.000000 6 C 5.076402 4.181594 2.822228 2.437469 1.398494 7 C 6.525164 5.645802 4.287984 3.800745 2.526539 8 C 7.251261 6.567910 5.216685 4.425527 3.044938 9 C 8.671792 7.960421 6.605379 5.849595 4.469694 10 C 9.511429 8.636982 7.284462 6.743463 5.396046 11 C 10.870300 10.005115 8.653600 8.091112 6.732582 12 C 11.488038 10.754342 9.399323 8.669378 7.290225 13 C 10.842255 10.257366 8.920467 8.030191 6.667962 14 C 9.478662 8.925835 7.597157 6.669334 5.313988 15 H 9.110050 8.711409 7.430217 6.363001 5.076005 16 H 11.513500 11.024379 9.709060 8.733318 7.401568 17 N 12.908118 12.167451 10.813045 10.090681 8.711767 18 O 13.537714 12.896803 11.550374 10.721679 9.350732 19 O 13.572799 12.732394 11.381470 10.777796 9.407375 20 H 11.562511 10.609841 9.275345 8.834108 7.505973 21 H 9.190192 8.196877 6.870448 6.519779 5.246601 22 H 6.884594 6.403483 5.103321 4.077607 2.744118 23 H 7.148814 6.114229 4.799650 4.578627 3.433249 24 C 4.808552 3.618238 2.409406 2.775894 2.393300 25 C 3.659264 2.342051 1.398772 2.413325 2.773486 26 H 3.965547 2.537022 2.144414 3.390075 3.856691 27 H 5.756551 4.473405 3.386882 3.859880 3.378826 28 H 4.858480 4.561673 3.379794 2.125575 1.082719 29 H 2.547437 2.734009 2.162326 1.080729 2.137367 30 H 1.087341 2.019956 3.268898 3.901137 5.284732 31 H 1.092721 2.090579 2.723813 2.827337 4.157295 32 H 1.092755 2.090175 2.725659 2.831812 4.159848 33 O 7.155451 6.265568 5.019373 4.667727 3.615337 34 H 7.944409 7.118711 5.841432 5.345608 4.170725 35 H 7.371089 6.644715 5.422136 4.864831 3.795067 36 O 7.627582 6.923989 5.802270 5.337026 4.435073 37 H 8.580900 7.842637 6.703914 6.253258 5.280950 6 7 8 9 10 6 C 0.000000 7 C 1.466662 0.000000 8 C 2.521845 1.387046 0.000000 9 C 3.848925 2.495453 1.424808 0.000000 10 C 4.472878 3.013337 2.511559 1.423263 0.000000 11 C 5.844339 4.385791 3.762973 2.442479 1.373749 12 C 6.615452 5.193146 4.246205 2.822080 2.405035 13 C 6.242576 4.937459 3.732220 2.446604 2.792695 14 C 4.978207 3.766192 2.461389 1.422763 2.422003 15 H 5.031236 4.049753 2.662845 2.163080 3.406412 16 H 7.116527 5.880916 4.599912 3.427909 3.873126 17 N 8.024548 6.592543 5.668101 4.244090 3.704126 18 O 8.809288 7.421918 6.350917 4.963571 4.701929 19 O 8.575495 7.119080 6.381152 4.974667 4.112089 20 H 6.494185 5.052032 4.645358 3.423640 2.137211 21 H 4.120923 2.725704 2.761451 2.173110 1.082080 22 H 2.758933 2.133182 1.084240 2.133089 3.446012 23 H 2.142080 1.079074 2.121818 2.739877 2.720226 24 C 1.404759 2.474862 3.749004 4.937262 5.272850 25 C 2.435169 3.759399 4.933649 6.209805 6.636818 26 H 3.418880 4.625665 5.870785 7.077320 7.360526 27 H 2.152122 2.665963 4.019172 4.981555 5.018393 28 H 2.156789 2.771904 2.780696 4.140677 5.270790 29 H 3.405179 4.662185 5.072832 6.479947 7.502701 30 H 6.046893 7.508836 8.291843 9.708550 10.503732 31 H 5.129129 6.529993 7.193693 8.615858 9.502948 32 H 5.130185 6.525706 7.093606 8.494355 9.427455 33 O 2.763411 2.199025 2.967241 3.629033 3.743320 34 H 3.398040 2.487501 2.824332 3.149339 3.206461 35 H 3.273201 2.693130 2.325842 2.760821 3.458845 36 O 3.988122 3.587880 3.292438 3.626127 4.215706 37 H 4.724598 4.089613 3.671713 3.631645 4.013153 11 12 13 14 15 11 C 0.000000 12 C 1.403780 0.000000 13 C 2.431680 1.403467 0.000000 14 C 2.784381 2.399699 1.373200 0.000000 15 H 3.868116 3.380545 2.124452 1.083735 0.000000 16 H 3.407256 2.152313 1.080556 2.139232 2.456931 17 N 2.449498 1.422013 2.444130 3.697026 4.566283 18 O 3.571156 2.297496 2.720952 4.093025 4.744555 19 O 2.739466 2.303928 3.572026 4.702754 5.656969 20 H 1.080482 2.150992 3.406137 3.864704 4.948430 21 H 2.117296 3.378879 3.874611 3.411310 4.313698 22 H 4.574711 4.796507 3.986062 2.614753 2.353334 23 H 4.048709 5.086585 5.120266 4.143019 4.652695 24 C 6.622763 7.567308 7.369916 6.180280 6.337786 25 C 7.991419 8.897823 8.619273 7.376653 7.410234 26 H 8.684937 9.677815 9.499373 8.301026 8.398854 27 H 6.303171 7.389707 7.394410 6.328539 6.659731 28 H 6.531363 6.896566 6.109229 4.738309 4.332121 29 H 8.818171 9.271173 8.501464 7.128300 6.670826 30 H 11.867192 12.522031 11.902742 10.542959 10.186806 31 H 10.856130 11.431833 10.744032 9.374722 8.966033 32 H 10.757521 11.277817 10.549442 9.189137 8.742801 33 O 4.934915 5.853972 5.802260 4.825251 5.200456 34 H 4.272724 5.113613 5.093081 4.234359 4.688612 35 H 4.466115 4.891641 4.450829 3.433996 3.578716 36 O 5.081170 5.440588 5.021794 4.139167 4.235797 37 H 4.652990 4.950542 4.664371 4.020702 4.268910 16 17 18 19 20 16 H 0.000000 17 N 2.658536 0.000000 18 O 2.409697 1.245955 0.000000 19 O 3.899227 1.246866 2.180631 0.000000 20 H 4.292537 2.664597 3.902932 2.431292 0.000000 21 H 4.954950 4.564894 5.649900 4.754049 2.443140 22 H 4.664282 6.191524 6.700363 7.043508 5.537637 23 H 6.144439 6.416860 7.376321 6.766283 4.519808 24 C 8.301488 8.937880 9.822051 9.346512 7.105934 25 C 9.506915 10.280292 11.130732 10.716338 8.486186 26 H 10.420155 11.030513 11.936634 11.380104 9.082214 27 H 8.390123 8.699166 9.676449 8.970178 6.636431 28 H 6.737868 8.301625 8.823839 9.106447 7.405392 29 H 9.106377 10.683461 11.219526 11.451977 9.625308 30 H 12.584076 13.941155 14.590482 14.579289 12.527216 31 H 11.387831 12.851609 13.450133 13.547204 11.575814 32 H 11.157820 12.686779 13.248943 13.411671 11.505949 33 O 6.747877 7.137279 8.029017 7.511091 5.393100 34 H 6.019758 6.353327 7.219620 6.746657 4.760045 35 H 5.209544 6.179562 6.823310 6.837755 5.236762 36 O 5.692145 6.628312 7.221555 7.260932 5.789283 37 H 5.311515 6.021476 6.611862 6.603715 5.299122 21 22 23 24 25 21 H 0.000000 22 H 3.822873 0.000000 23 H 2.089837 3.072867 0.000000 24 C 4.676210 4.130058 2.594625 0.000000 25 C 6.058797 5.115859 3.975898 1.382866 0.000000 26 H 6.678008 6.137732 4.651302 2.151254 1.083253 27 H 4.250808 4.635384 2.324592 1.084022 2.132103 28 H 5.331972 2.132271 3.820135 3.385490 3.855892 29 H 7.383731 4.522141 5.528363 3.856438 3.401516 30 H 10.134130 7.956608 8.067856 5.624431 4.361245 31 H 9.221099 6.760506 7.234526 5.037928 4.026373 32 H 9.203554 6.630742 7.213129 5.039535 4.027130 33 O 3.255545 3.567795 2.321281 3.327062 4.441965 34 H 2.896304 3.456238 2.605809 4.142861 5.318834 35 H 3.642742 2.640132 2.950668 4.065261 5.072351 36 O 4.389309 3.514754 3.749828 4.601184 5.469285 37 H 4.275177 4.015548 4.089806 5.319796 6.278356 26 27 28 29 30 26 H 0.000000 27 H 2.467852 0.000000 28 H 4.938999 4.289243 0.000000 29 H 4.293291 4.940449 2.425558 0.000000 30 H 4.429054 6.493079 5.943074 3.628219 0.000000 31 H 4.459381 6.025637 4.651812 2.341932 1.779591 32 H 4.458658 6.027839 4.657731 2.350020 1.779900 33 O 5.156203 3.331530 3.845114 5.477164 8.078311 34 H 6.067392 4.115807 4.182162 6.083771 8.902513 35 H 5.863662 4.242881 3.788844 5.520997 8.328175 36 O 6.175642 4.752112 4.478342 5.948141 8.531333 37 H 6.940058 5.325789 5.275323 6.879718 9.480587 31 32 33 34 35 31 H 0.000000 32 H 1.786238 0.000000 33 O 6.910680 7.443302 0.000000 34 H 7.665799 8.163199 0.964223 0.000000 35 H 7.634889 6.993477 4.848308 4.904352 0.000000 36 O 8.003183 7.161148 5.761472 5.852207 0.970497 37 H 8.949535 8.124494 6.169803 6.148587 1.532412 36 37 36 O 0.000000 37 H 0.964266 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.011595 -0.928833 -0.623908 2 8 0 -6.317063 -0.038045 0.253879 3 6 0 -4.964164 0.066586 0.136935 4 6 0 -4.191251 -0.639262 -0.788250 5 6 0 -2.812725 -0.458292 -0.817617 6 6 0 -2.165238 0.419664 0.057448 7 6 0 -0.713706 0.629130 0.074028 8 6 0 0.206234 -0.248181 -0.480887 9 6 0 1.620526 -0.151250 -0.337859 10 6 0 2.270876 0.866918 0.414508 11 6 0 3.638740 0.914183 0.532411 12 6 0 4.431279 -0.053402 -0.104976 13 6 0 3.827124 -1.068249 -0.863132 14 6 0 2.458924 -1.109550 -0.972687 15 1 0 1.998564 -1.896356 -1.558765 16 1 0 4.445203 -1.807180 -1.352581 17 7 0 5.847886 -0.005643 0.009313 18 8 0 6.525916 -0.869545 -0.579204 19 8 0 6.373489 0.895639 0.692033 20 1 0 4.115362 1.696151 1.105821 21 1 0 1.681578 1.632454 0.901929 22 1 0 -0.148043 -1.020980 -1.153826 23 1 0 -0.379299 1.288262 0.860234 24 6 0 -2.966048 1.121243 0.973875 25 6 0 -4.337664 0.951536 1.020634 26 1 0 -4.942765 1.495600 1.735675 27 1 0 -2.496576 1.813717 1.663207 28 1 0 -2.243084 -1.015658 -1.550511 29 1 0 -4.647582 -1.327813 -1.485125 30 1 0 -8.062872 -0.849345 -0.357811 31 1 0 -6.878018 -0.637802 -1.668656 32 1 0 -6.677740 -1.959944 -0.484394 33 8 0 -0.746022 2.495732 -1.088067 34 1 0 0.151336 2.411127 -1.430582 35 1 0 0.040639 -1.578243 1.419917 36 8 0 -0.023478 -2.214905 2.149584 37 1 0 0.857504 -2.228935 2.541353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9055968 0.0962480 0.0938864 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.7122968247 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.34D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 0.026785 -0.001202 -0.001659 Ang= 3.08 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= 26694867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2493 480. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2470. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1421 930. Error on total polarization charges = 0.02495 SCF Done: E(RB3LYP) = -1012.42248762 A.U. after 15 cycles NFock= 15 Conv=0.26D-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 0.000460940 0.000291036 0.000158299 2 8 -0.001010150 -0.000766065 -0.000584749 3 6 -0.000049334 -0.000170270 -0.000098762 4 6 0.000045044 -0.000055794 0.000005578 5 6 0.000102934 0.000072263 -0.000288512 6 6 0.000623741 -0.000311358 0.000235109 7 6 0.000137353 -0.000822380 -0.000924759 8 6 -0.003002228 0.002152278 0.000563329 9 6 0.000847797 -0.000160144 0.000196157 10 6 0.000378229 0.000532214 0.000105561 11 6 -0.000242671 0.000102899 0.000006411 12 6 0.000609088 0.000067534 0.000101149 13 6 -0.000714446 -0.000317659 -0.000138738 14 6 0.000381052 -0.000232710 -0.000061808 15 1 -0.000045357 -0.000039058 -0.000043028 16 1 -0.000127897 0.000108428 -0.000003953 17 7 -0.000710002 0.000301546 -0.000055139 18 8 0.001135224 0.000928429 0.000660273 19 8 -0.000455046 -0.001356747 -0.000700632 20 1 0.000088495 0.000072358 0.000095987 21 1 0.000478455 -0.000187462 -0.000025766 22 1 0.000118519 -0.000283189 -0.000063320 23 1 0.000086463 0.000334901 -0.000076615 24 6 0.000050417 -0.000111038 0.000234206 25 6 0.000290607 -0.000013664 0.000017478 26 1 0.000016035 0.000012511 -0.000007771 27 1 0.000050411 0.000028900 0.000001908 28 1 0.000139738 0.000017930 0.000002313 29 1 -0.000067885 -0.000000888 -0.000030358 30 1 0.000209889 0.000223450 0.000191462 31 1 0.000146737 0.000181896 0.000152710 32 1 0.000141571 0.000183329 0.000088933 33 8 -0.000935324 -0.000606853 0.000851533 34 1 0.001067463 0.000024179 -0.000514178 35 1 -0.000058239 0.000621122 -0.001541722 36 8 -0.000360352 -0.000839137 0.001556207 37 1 0.000172729 0.000017209 -0.000064793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003002228 RMS 0.000578376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002239842 RMS 0.000461702 Search for a saddle point. Step number 109 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 63 86 88 91 94 95 100 103 104 105 108 109 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05116 -0.00024 0.00040 0.00202 0.00334 Eigenvalues --- 0.00392 0.00520 0.00573 0.00738 0.00952 Eigenvalues --- 0.01206 0.01261 0.01417 0.01510 0.01584 Eigenvalues --- 0.01702 0.01717 0.01723 0.01774 0.01910 Eigenvalues --- 0.01923 0.02111 0.02150 0.02222 0.02336 Eigenvalues --- 0.02386 0.02514 0.02626 0.02683 0.02711 Eigenvalues --- 0.02729 0.02877 0.03759 0.04562 0.04876 Eigenvalues --- 0.06481 0.07372 0.08412 0.08495 0.08856 Eigenvalues --- 0.10255 0.10424 0.10454 0.10817 0.11110 Eigenvalues --- 0.11256 0.11570 0.11795 0.11917 0.12598 Eigenvalues --- 0.12858 0.14081 0.14820 0.15442 0.15648 Eigenvalues --- 0.16313 0.16762 0.17100 0.17344 0.18033 Eigenvalues --- 0.18845 0.19335 0.19402 0.19845 0.22294 Eigenvalues --- 0.23239 0.23950 0.26028 0.27780 0.27937 Eigenvalues --- 0.29360 0.30223 0.30563 0.32108 0.33046 Eigenvalues --- 0.33275 0.33483 0.33813 0.33879 0.34204 Eigenvalues --- 0.34654 0.34697 0.34810 0.35198 0.35307 Eigenvalues --- 0.35790 0.35944 0.36027 0.36654 0.37638 Eigenvalues --- 0.39080 0.39356 0.41205 0.41709 0.42684 Eigenvalues --- 0.43017 0.43126 0.43480 0.43830 0.45026 Eigenvalues --- 0.45843 0.47730 0.48218 0.48774 0.55023 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D32 1 0.83866 -0.18208 -0.17923 -0.14075 -0.13114 D36 D27 R14 D23 D24 1 0.12926 0.12813 -0.11269 -0.11159 0.10405 RFO step: Lambda0=1.489002754D-05 Lambda=-3.62635000D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07321789 RMS(Int)= 0.02753812 Iteration 2 RMS(Cart)= 0.02468113 RMS(Int)= 0.00319085 Iteration 3 RMS(Cart)= 0.00316474 RMS(Int)= 0.00008779 Iteration 4 RMS(Cart)= 0.00003821 RMS(Int)= 0.00007864 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70329 -0.00140 0.00000 -0.00421 -0.00421 2.69908 R2 2.05478 -0.00012 0.00000 -0.00045 -0.00045 2.05433 R3 2.06494 -0.00012 0.00000 -0.00046 -0.00046 2.06448 R4 2.06501 -0.00010 0.00000 -0.00028 -0.00028 2.06473 R5 2.57375 0.00005 0.00000 -0.00037 -0.00037 2.57337 R6 2.63993 0.00003 0.00000 0.00082 0.00082 2.64076 R7 2.64330 0.00024 0.00000 0.00018 0.00018 2.64348 R8 2.62797 -0.00005 0.00000 -0.00062 -0.00062 2.62735 R9 2.04228 0.00005 0.00000 0.00008 0.00008 2.04236 R10 2.64277 -0.00007 0.00000 0.00019 0.00019 2.64296 R11 2.04604 0.00006 0.00000 0.00003 0.00003 2.04607 R12 2.77159 -0.00108 0.00000 -0.00460 -0.00460 2.76699 R13 2.65461 -0.00018 0.00000 -0.00031 -0.00031 2.65430 R14 2.62114 -0.00222 0.00000 -0.01195 -0.01195 2.60918 R15 2.03916 0.00021 0.00000 0.00021 0.00021 2.03937 R16 4.15555 -0.00066 0.00000 0.04235 0.04235 4.19791 R17 2.69250 0.00161 0.00000 0.01069 0.01069 2.70318 R18 2.04892 0.00022 0.00000 0.00148 0.00148 2.05040 R19 4.39521 0.00006 0.00000 -0.01135 -0.01135 4.38385 R20 2.68958 0.00055 0.00000 -0.00131 -0.00131 2.68827 R21 2.68863 0.00043 0.00000 -0.00043 -0.00043 2.68821 R22 2.59601 -0.00030 0.00000 0.00000 0.00000 2.59601 R23 2.04483 -0.00041 0.00000 -0.00166 -0.00166 2.04317 R24 2.65276 0.00010 0.00000 -0.00067 -0.00067 2.65209 R25 2.04182 0.00014 0.00000 0.00041 0.00041 2.04222 R26 2.65217 0.00048 0.00000 0.00001 0.00001 2.65218 R27 2.68721 -0.00004 0.00000 0.00132 0.00132 2.68854 R28 2.59497 -0.00012 0.00000 0.00069 0.00069 2.59566 R29 2.04196 -0.00015 0.00000 -0.00032 -0.00032 2.04163 R30 2.04796 0.00007 0.00000 0.00026 0.00026 2.04822 R31 2.35451 -0.00037 0.00000 -0.00412 -0.00412 2.35039 R32 2.35624 -0.00157 0.00000 -0.00427 -0.00427 2.35197 R33 2.61324 -0.00012 0.00000 0.00016 0.00016 2.61340 R34 2.04850 0.00004 0.00000 0.00063 0.00063 2.04914 R35 2.04705 -0.00001 0.00000 0.00003 0.00003 2.04708 R36 1.82212 0.00117 0.00000 0.00255 0.00255 1.82467 R37 1.83397 0.00171 0.00000 0.00345 0.00345 1.83742 R38 1.82220 0.00014 0.00000 0.00016 0.00016 1.82236 A1 1.84805 -0.00040 0.00000 -0.00295 -0.00296 1.84510 A2 1.94065 -0.00023 0.00000 -0.00110 -0.00110 1.93955 A3 1.94003 -0.00021 0.00000 -0.00172 -0.00172 1.93831 A4 1.90996 0.00031 0.00000 0.00208 0.00208 1.91204 A5 1.91041 0.00028 0.00000 0.00187 0.00187 1.91228 A6 1.91350 0.00025 0.00000 0.00178 0.00178 1.91528 A7 2.06852 -0.00057 0.00000 -0.00195 -0.00195 2.06657 A8 2.17443 -0.00018 0.00000 -0.00088 -0.00088 2.17355 A9 2.02558 0.00015 0.00000 0.00097 0.00097 2.02655 A10 2.08318 0.00002 0.00000 -0.00009 -0.00009 2.08309 A11 2.09056 -0.00009 0.00000 0.00018 0.00018 2.09074 A12 2.11220 -0.00000 0.00000 -0.00060 -0.00060 2.11160 A13 2.08042 0.00010 0.00000 0.00043 0.00043 2.08085 A14 2.12637 -0.00007 0.00000 -0.00088 -0.00089 2.12548 A15 2.05877 0.00017 0.00000 0.00285 0.00286 2.06162 A16 2.09802 -0.00009 0.00000 -0.00198 -0.00198 2.09604 A17 2.15909 -0.00057 0.00000 -0.00015 -0.00015 2.15894 A18 2.04632 0.00031 0.00000 0.00157 0.00156 2.04788 A19 2.07772 0.00026 0.00000 -0.00145 -0.00144 2.07627 A20 2.16704 -0.00111 0.00000 -0.00578 -0.00580 2.16124 A21 1.98469 0.00051 0.00000 0.00504 0.00501 1.98970 A22 1.67168 0.00050 0.00000 0.00165 0.00165 1.67333 A23 2.06270 0.00050 0.00000 0.00549 0.00546 2.06816 A24 1.91263 0.00012 0.00000 0.00029 0.00030 1.91292 A25 1.44153 -0.00015 0.00000 -0.01336 -0.01334 1.42819 A26 2.18359 0.00102 0.00000 0.00785 0.00740 2.19099 A27 2.07420 -0.00034 0.00000 -0.00028 -0.00012 2.07408 A28 1.55832 -0.00030 0.00000 0.02589 0.02558 1.58391 A29 2.02098 -0.00066 0.00000 -0.00615 -0.00598 2.01500 A30 1.59834 0.00026 0.00000 0.04042 0.04015 1.63849 A31 1.64724 -0.00009 0.00000 -0.08627 -0.08618 1.56106 A32 2.15952 0.00090 0.00000 0.00265 0.00265 2.16218 A33 2.08784 -0.00063 0.00000 -0.00335 -0.00335 2.08449 A34 2.03582 -0.00027 0.00000 0.00069 0.00068 2.03650 A35 2.12347 0.00003 0.00000 -0.00094 -0.00094 2.12254 A36 2.08906 0.00031 0.00000 0.00250 0.00250 2.09156 A37 2.07061 -0.00033 0.00000 -0.00158 -0.00158 2.06904 A38 2.09379 0.00026 0.00000 0.00078 0.00078 2.09456 A39 2.10561 -0.00010 0.00000 0.00007 0.00007 2.10568 A40 2.08376 -0.00016 0.00000 -0.00084 -0.00084 2.08292 A41 2.09515 -0.00018 0.00000 0.00026 0.00026 2.09541 A42 2.09762 -0.00123 0.00000 -0.00910 -0.00910 2.08852 A43 2.09040 0.00140 0.00000 0.00884 0.00884 2.09924 A44 2.08719 -0.00001 0.00000 -0.00114 -0.00114 2.08605 A45 2.08627 0.00006 0.00000 0.00128 0.00128 2.08755 A46 2.10972 -0.00005 0.00000 -0.00013 -0.00013 2.10959 A47 2.13090 0.00017 0.00000 0.00034 0.00034 2.13124 A48 2.07143 -0.00010 0.00000 -0.00003 -0.00003 2.07140 A49 2.08085 -0.00007 0.00000 -0.00031 -0.00031 2.08054 A50 2.07244 0.00224 0.00000 0.01187 0.01187 2.08431 A51 2.08085 -0.00080 0.00000 -0.00251 -0.00251 2.07833 A52 2.12990 -0.00144 0.00000 -0.00935 -0.00936 2.12054 A53 2.12492 -0.00021 0.00000 -0.00120 -0.00121 2.12371 A54 2.07944 0.00007 0.00000 0.00104 0.00104 2.08048 A55 2.07882 0.00015 0.00000 0.00016 0.00016 2.07898 A56 2.09501 0.00005 0.00000 0.00041 0.00041 2.09541 A57 2.07668 -0.00001 0.00000 -0.00010 -0.00010 2.07659 A58 2.11149 -0.00005 0.00000 -0.00031 -0.00031 2.11118 A59 1.67053 0.00040 0.00000 0.00158 0.00158 1.67211 A60 1.82828 -0.00021 0.00000 -0.00208 -0.00208 1.82620 A61 3.13565 0.00008 0.00000 0.04102 0.04103 3.17668 A62 3.03266 0.00031 0.00000 0.01421 0.01422 3.04688 D1 -3.13848 -0.00004 0.00000 0.01831 0.01831 -3.12017 D2 -1.06552 -0.00003 0.00000 0.01844 0.01844 -1.04707 D3 1.07154 -0.00002 0.00000 0.01875 0.01875 1.09028 D4 0.00035 0.00001 0.00000 -0.01465 -0.01465 -0.01431 D5 -3.14124 0.00002 0.00000 -0.01273 -0.01273 3.12922 D6 -3.13807 -0.00000 0.00000 0.00470 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1.67843 D25 2.80315 -0.00022 0.00000 -0.06376 -0.06376 2.73939 D26 0.06033 -0.00010 0.00000 -0.07841 -0.07841 -0.01809 D27 -1.41327 -0.00018 0.00000 -0.06481 -0.06481 -1.47808 D28 0.00596 0.00000 0.00000 0.00507 0.00507 0.01103 D29 -3.13624 0.00001 0.00000 0.00243 0.00243 -3.13380 D30 -3.12454 0.00003 0.00000 0.00794 0.00794 -3.11660 D31 0.01645 0.00004 0.00000 0.00530 0.00530 0.02176 D32 -3.00150 0.00017 0.00000 -0.00242 -0.00245 -3.00395 D33 0.24540 0.00002 0.00000 -0.01902 -0.01903 0.22637 D34 -1.40581 0.00029 0.00000 0.06524 0.06528 -1.34053 D35 -0.27504 0.00003 0.00000 0.01259 0.01256 -0.26248 D36 2.97186 -0.00012 0.00000 -0.00402 -0.00402 2.96784 D37 1.32065 0.00015 0.00000 0.08024 0.08029 1.40094 D38 1.33119 0.00011 0.00000 -0.00116 -0.00119 1.32999 D39 -1.70510 -0.00005 0.00000 -0.01776 -0.01777 -1.72288 D40 2.92688 0.00023 0.00000 0.06650 0.06654 2.99341 D41 -2.69876 0.00044 0.00000 0.08992 0.08993 -2.60883 D42 -0.43984 -0.00050 0.00000 0.08434 0.08432 -0.35552 D43 1.60813 -0.00002 0.00000 0.08573 0.08573 1.69387 D44 0.01095 -0.00018 0.00000 -0.03694 -0.03686 -0.02591 D45 -3.12848 -0.00017 0.00000 -0.03367 -0.03358 3.12112 D46 3.05010 -0.00002 0.00000 -0.02051 -0.02049 3.02961 D47 -0.08933 -0.00000 0.00000 -0.01723 -0.01722 -0.10654 D48 -1.56396 -0.00004 0.00000 -0.09726 -0.09736 -1.66132 D49 1.57980 -0.00002 0.00000 -0.09399 -0.09408 1.48571 D50 -2.05636 -0.00048 0.00000 -0.41443 -0.41501 -2.47137 D51 0.12802 0.00053 0.00000 -0.40425 -0.40367 -0.27565 D52 2.15132 -0.00012 0.00000 -0.41287 -0.41288 1.73844 D53 3.13297 0.00000 0.00000 0.00178 0.00179 3.13475 D54 -0.01853 0.00002 0.00000 0.00078 0.00078 -0.01775 D55 -0.01073 -0.00001 0.00000 -0.00141 -0.00141 -0.01214 D56 3.12095 0.00001 0.00000 -0.00241 -0.00242 3.11854 D57 -3.13573 0.00002 0.00000 -0.00018 -0.00018 -3.13591 D58 0.00383 0.00000 0.00000 -0.00103 -0.00102 0.00280 D59 0.00787 0.00003 0.00000 0.00286 0.00286 0.01074 D60 -3.13575 0.00001 0.00000 0.00202 0.00202 -3.13374 D61 0.00666 -0.00001 0.00000 -0.00090 -0.00090 0.00576 D62 3.13895 0.00003 0.00000 0.00016 0.00016 3.13911 D63 -3.12512 -0.00003 0.00000 0.00007 0.00007 -3.12506 D64 0.00717 0.00001 0.00000 0.00113 0.00113 0.00830 D65 0.00073 0.00001 0.00000 0.00191 0.00191 0.00264 D66 3.13697 0.00003 0.00000 0.00160 0.00160 3.13857 D67 -3.13168 -0.00002 0.00000 0.00086 0.00086 -3.13082 D68 0.00457 -0.00001 0.00000 0.00054 0.00054 0.00511 D69 -0.00355 -0.00000 0.00000 -0.00051 -0.00051 -0.00405 D70 3.13857 -0.00002 0.00000 -0.00176 -0.00176 3.13681 D71 -3.13981 -0.00001 0.00000 -0.00014 -0.00013 -3.13995 D72 0.00231 -0.00003 0.00000 -0.00139 -0.00139 0.00092 D73 -3.12833 -0.00013 0.00000 -0.01239 -0.01239 -3.14072 D74 0.01283 0.00001 0.00000 -0.00957 -0.00957 0.00325 D75 0.00793 -0.00012 0.00000 -0.01273 -0.01273 -0.00480 D76 -3.13410 0.00002 0.00000 -0.00991 -0.00991 3.13917 D77 -0.00097 -0.00002 0.00000 -0.00194 -0.00194 -0.00291 D78 -3.14052 -0.00001 0.00000 -0.00109 -0.00108 3.14158 D79 3.14009 0.00000 0.00000 -0.00066 -0.00066 3.13942 D80 0.00054 0.00001 0.00000 0.00019 0.00019 0.00073 D81 -0.00462 0.00000 0.00000 -0.00073 -0.00072 -0.00534 D82 3.13651 0.00001 0.00000 -0.00036 -0.00036 3.13615 D83 3.13758 -0.00000 0.00000 0.00191 0.00191 3.13949 D84 -0.00448 0.00001 0.00000 0.00227 0.00227 -0.00221 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.684472 0.001800 NO RMS Displacement 0.089631 0.001200 NO Predicted change in Energy=-2.825894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.083990 -0.903732 -0.278394 2 8 0 -6.360931 0.068777 0.477535 3 6 0 -5.013366 0.155188 0.301406 4 6 0 -4.273576 -0.657087 -0.562147 5 6 0 -2.896705 -0.489555 -0.657996 6 6 0 -2.218474 0.477705 0.090649 7 6 0 -0.767940 0.671836 0.043387 8 6 0 0.124709 -0.299421 -0.364322 9 6 0 1.549563 -0.208843 -0.275962 10 6 0 2.242414 0.927859 0.225616 11 6 0 3.613898 0.961612 0.296921 12 6 0 4.366677 -0.140331 -0.137419 13 6 0 3.719728 -1.276386 -0.647877 14 6 0 2.347979 -1.301754 -0.713786 15 1 0 1.853654 -2.181698 -1.108906 16 1 0 4.306551 -2.118812 -0.984312 17 7 0 5.786786 -0.096002 -0.063683 18 8 0 6.449543 -1.074744 -0.450715 19 8 0 6.337398 0.923629 0.390436 20 1 0 4.124358 1.834334 0.678618 21 1 0 1.686534 1.795806 0.552206 22 1 0 -0.256102 -1.182281 -0.867132 23 1 0 -0.410081 1.464450 0.682404 24 6 0 -2.985740 1.288336 0.943332 25 6 0 -4.355567 1.133812 1.054018 26 1 0 -4.935360 1.762242 1.719142 27 1 0 -2.491712 2.053057 1.532370 28 1 0 -2.351338 -1.127629 -1.341917 29 1 0 -4.755673 -1.416614 -1.161117 30 1 0 -8.126739 -0.779431 0.002713 31 1 0 -6.971572 -0.731641 -1.351357 32 1 0 -6.756478 -1.916263 -0.030783 33 8 0 -0.807503 2.319960 -1.445542 34 1 0 0.048190 2.113570 -1.842440 35 1 0 -0.089441 -1.393464 1.670095 36 8 0 -0.137976 -1.928389 2.480593 37 1 0 0.768012 -2.221018 2.633985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428292 0.000000 3 C 2.396865 1.361771 0.000000 4 C 2.835450 2.442308 1.397427 0.000000 5 C 4.224807 3.688092 2.411721 1.390334 0.000000 6 C 5.071273 4.180533 2.821322 2.436666 1.398592 7 C 6.517549 5.642137 4.284523 3.797656 2.524363 8 C 7.234495 6.550406 5.200931 4.417236 3.041601 9 C 8.661473 7.951147 6.598326 5.847374 4.471471 10 C 9.517907 8.649799 7.297198 6.752092 5.403737 11 C 10.874525 10.016336 8.664873 8.097557 6.738376 12 C 11.476951 10.747253 9.394951 8.666106 7.290382 13 C 10.816455 10.232091 8.900420 8.017717 6.663061 14 C 9.450398 8.896218 7.572496 6.654591 5.307493 15 H 9.066665 8.663766 7.389586 6.337691 5.062862 16 H 11.476896 10.987161 9.679101 8.713980 7.392419 17 N 12.897883 12.160883 10.809240 10.088318 8.712698 18 O 13.535710 12.894864 11.553211 10.731828 9.366844 19 O 13.561719 12.727369 11.377094 10.770276 9.400264 20 H 11.577562 10.634797 9.298377 8.847145 7.515473 21 H 9.214092 8.231033 6.902405 6.540748 5.262466 22 H 6.858881 6.375124 5.077978 4.063120 2.737954 23 H 7.146501 6.115757 4.800996 4.580002 3.434838 24 C 4.805562 3.618868 2.409846 2.776627 2.394384 25 C 3.656665 2.342673 1.398867 2.413717 2.773913 26 H 3.964112 2.538043 2.144454 3.390485 3.857135 27 H 5.754171 4.474472 3.387612 3.860948 3.380326 28 H 4.855842 4.562743 3.381201 2.127075 1.082733 29 H 2.542303 2.732841 2.162393 1.080771 2.137366 30 H 1.087106 2.015687 3.264326 3.896268 5.279567 31 H 1.092476 2.087678 2.711580 2.812044 4.140519 32 H 1.092609 2.086919 2.727582 2.834197 4.162540 33 O 7.151833 6.293378 5.042553 4.653693 3.588644 34 H 7.900528 7.116199 5.835296 5.290874 4.105067 35 H 7.277373 6.549193 5.340101 4.799182 3.757365 36 O 7.543808 6.835647 5.732327 5.289391 4.419453 37 H 8.477683 7.791999 6.671702 6.170798 5.221614 6 7 8 9 10 6 C 0.000000 7 C 1.464230 0.000000 8 C 2.510265 1.380721 0.000000 9 C 3.847578 2.499680 1.430462 0.000000 10 C 4.485574 3.026712 2.517720 1.422572 0.000000 11 C 5.856046 4.398722 3.768539 2.441237 1.373751 12 C 6.618020 5.201595 4.251010 2.821350 2.405268 13 C 6.235743 4.940909 3.736178 2.446954 2.793589 14 C 4.966495 3.765278 2.463681 1.422538 2.421734 15 H 5.009349 4.042671 2.662071 2.162967 3.406087 16 H 7.104462 5.881695 4.602431 3.427932 3.873859 17 N 8.027274 6.600414 5.673700 4.244037 3.700616 18 O 8.822566 7.442227 6.372763 4.978968 4.708267 19 O 8.572728 7.118263 6.376756 4.964871 4.098302 20 H 6.512885 5.068481 4.651648 3.422771 2.137434 21 H 4.147230 2.747117 2.769350 2.173301 1.081201 22 H 2.742954 2.128091 1.085023 2.134828 3.448096 23 H 2.143391 1.079186 2.119641 2.749287 2.744506 24 C 1.404596 2.471560 3.729051 4.929219 5.289485 25 C 2.434281 3.755777 4.913117 6.200172 6.652970 26 H 3.418113 4.622178 5.847699 7.065398 7.378838 27 H 2.152894 2.663875 3.997156 4.971736 5.038415 28 H 2.155688 2.768445 2.787908 4.146982 5.271123 29 H 3.404812 4.659879 5.069629 6.480603 7.509514 30 H 6.041170 7.500651 8.273544 9.697116 10.511130 31 H 5.112127 6.511536 7.177622 8.604623 9.494120 32 H 5.132184 6.524289 7.076451 8.483261 9.441124 33 O 2.782916 2.221438 2.983155 3.649455 3.746026 34 H 3.398624 2.510181 2.830762 3.178298 3.239967 35 H 3.244797 2.715144 2.319836 2.806563 3.593411 36 O 3.978642 3.619115 3.288780 3.661041 4.348485 37 H 4.761382 4.175997 3.618869 3.623184 4.229601 11 12 13 14 15 11 C 0.000000 12 C 1.403426 0.000000 13 C 2.431559 1.403471 0.000000 14 C 2.783327 2.399218 1.373566 0.000000 15 H 3.867196 3.380274 2.124705 1.083872 0.000000 16 H 3.407394 2.152958 1.080384 2.139339 2.456864 17 N 2.443363 1.422713 2.450983 3.701603 4.572980 18 O 3.570236 2.304260 2.744344 4.116257 4.772919 19 O 2.725370 2.300953 3.573564 4.699692 5.656417 20 H 1.080697 2.150334 3.405862 3.863854 4.947712 21 H 2.115604 3.377480 3.874589 3.411030 4.313671 22 H 4.574734 4.794603 3.982983 2.611326 2.346990 23 H 4.073555 5.105374 5.131973 4.148268 4.650557 24 C 6.639263 7.567505 7.353437 6.156554 6.298615 25 C 8.007198 8.894970 8.597435 7.348104 7.363781 26 H 8.703651 9.674424 9.473468 8.267662 8.345252 27 H 6.324244 7.391660 7.377035 6.302585 6.617529 28 H 6.529529 6.896179 6.112419 4.744307 4.341349 29 H 8.822219 9.267908 8.492085 7.118649 6.653667 30 H 11.872673 12.510537 11.874722 10.512179 10.139541 31 H 10.846018 11.418370 10.728258 9.358715 8.946846 32 H 10.767277 11.264541 10.513855 9.150696 8.681427 33 O 4.942679 5.876763 5.836591 4.858945 5.240229 34 H 4.314875 5.161055 5.137993 4.269348 4.716683 35 H 4.598555 4.969349 4.460545 3.410617 3.481347 36 O 5.215082 5.508451 5.009422 4.095936 4.112816 37 H 4.867245 4.996032 4.513932 3.814303 3.897358 16 17 18 19 20 16 H 0.000000 17 N 2.670283 0.000000 18 O 2.442789 1.243775 0.000000 19 O 3.907777 1.244607 2.171084 0.000000 20 H 4.292539 2.653465 3.891608 2.410390 0.000000 21 H 4.954756 4.557446 5.650854 4.734701 2.441403 22 H 4.659251 6.192094 6.719423 7.034954 5.538749 23 H 6.153399 6.433724 7.401750 6.775412 4.549502 24 C 8.276591 8.937991 9.826091 9.346636 7.135943 25 C 9.474526 10.277598 11.130693 10.715597 8.517088 26 H 10.381915 11.027055 11.932007 11.381731 9.119560 27 H 8.363884 8.700538 9.677902 8.974007 6.674512 28 H 6.740757 8.302240 8.846047 9.094110 7.402056 29 H 9.091108 10.681377 11.232916 11.442914 9.633704 30 H 12.544117 13.930458 14.586323 14.569215 12.545039 31 H 11.369037 12.838918 13.455675 13.524143 11.568262 32 H 11.105893 12.674695 13.239467 13.404925 11.530951 33 O 6.787413 7.157587 8.073315 7.508007 5.391766 34 H 6.064905 6.401380 7.285572 6.779073 4.800922 35 H 5.186207 6.262541 6.881694 6.950590 5.399797 36 O 5.638762 6.703266 7.260625 7.377888 5.964284 37 H 5.061993 6.081217 6.565753 6.777934 5.615550 21 22 23 24 25 21 H 0.000000 22 H 3.828493 0.000000 23 H 2.126627 3.070823 0.000000 24 C 4.716000 4.102761 2.594826 0.000000 25 C 6.098938 5.085343 3.976717 1.382952 0.000000 26 H 6.724013 6.103645 4.652060 2.151160 1.083270 27 H 4.299377 4.606840 2.324239 1.084356 2.132554 28 H 5.332784 2.149051 3.819061 3.385515 3.856365 29 H 7.399808 4.515250 5.530215 3.857217 3.401703 30 H 10.160420 7.928799 8.064974 5.620525 4.357463 31 H 9.218153 6.747969 7.211946 5.023222 4.013630 32 H 9.241417 6.594930 7.225968 5.043493 4.030401 33 O 3.238203 3.592254 2.327659 3.393477 4.499278 34 H 2.918814 3.450573 2.646923 4.200746 5.361200 35 H 3.817749 2.551449 3.040726 4.013575 4.996650 36 O 4.573526 3.431893 3.849529 4.562920 5.403727 37 H 4.616532 3.792836 4.333503 5.409669 6.324732 26 27 28 29 30 26 H 0.000000 27 H 2.467969 0.000000 28 H 4.939494 4.289288 0.000000 29 H 4.293403 4.941560 2.428380 0.000000 30 H 4.426188 6.489713 5.940078 3.622788 0.000000 31 H 4.448998 6.011620 4.637182 2.327141 1.780506 32 H 4.462075 6.032179 4.663290 2.351707 1.780765 33 O 5.231203 3.431583 3.778893 5.443430 8.079287 34 H 6.135476 4.224228 4.063696 6.000292 8.865862 35 H 5.783064 4.203377 3.776117 5.458024 8.231365 36 O 6.100447 4.721346 4.489072 5.903142 8.442768 37 H 7.016534 5.486991 5.170458 6.749886 9.387138 31 32 33 34 35 31 H 0.000000 32 H 1.787040 0.000000 33 O 6.878727 7.438913 0.000000 34 H 7.590352 8.113271 0.965575 0.000000 35 H 7.545258 6.900413 4.900237 4.965494 0.000000 36 O 7.925533 7.078964 5.823338 5.921207 0.972320 37 H 8.831894 7.988230 6.304385 6.272573 1.532695 36 37 36 O 0.000000 37 H 0.964352 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.997114 -0.883508 -0.680792 2 8 0 -6.305286 -0.078247 0.274691 3 6 0 -4.955498 0.055071 0.153377 4 6 0 -4.184895 -0.557429 -0.838499 5 6 0 -2.808781 -0.360743 -0.864023 6 6 0 -2.161525 0.440432 0.082148 7 6 0 -0.713248 0.653981 0.111419 8 6 0 0.202233 -0.205442 -0.462755 9 6 0 1.623294 -0.121111 -0.322409 10 6 0 2.288258 0.896355 0.416711 11 6 0 3.657169 0.928011 0.527491 12 6 0 4.435312 -0.055278 -0.102780 13 6 0 3.816422 -1.069867 -0.849318 14 6 0 2.447004 -1.094414 -0.953119 15 1 0 1.974405 -1.880261 -1.530936 16 1 0 4.422730 -1.820582 -1.335165 17 7 0 5.852623 -0.013299 0.013739 18 8 0 6.537939 -0.886454 -0.547437 19 8 0 6.378153 0.897845 0.679082 20 1 0 4.146303 1.709674 1.091102 21 1 0 1.712736 1.674356 0.898876 22 1 0 -0.154436 -0.971151 -1.143749 23 1 0 -0.381274 1.303407 0.906832 24 6 0 -2.959328 1.053270 1.062367 25 6 0 -4.328921 0.866368 1.105232 26 1 0 -4.932484 1.340773 1.869513 27 1 0 -2.489711 1.686858 1.806581 28 1 0 -2.239071 -0.841095 -1.649519 29 1 0 -4.642437 -1.183798 -1.591083 30 1 0 -8.047588 -0.828970 -0.406333 31 1 0 -6.863163 -0.495670 -1.693286 32 1 0 -6.660666 -1.922058 -0.635966 33 8 0 -0.743186 2.570084 -1.012164 34 1 0 0.124078 2.456946 -1.421295 35 1 0 -0.041672 -1.692475 1.301015 36 8 0 -0.100646 -2.381535 1.984480 37 1 0 0.805801 -2.690573 2.097723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8968011 0.0964672 0.0937067 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1526.9050417784 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.09D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.54D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999674 -0.025530 0.000419 0.000742 Ang= -2.93 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= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1603. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1723 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1603. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2179 751. Error on total polarization charges = 0.02507 SCF Done: E(RB3LYP) = -1012.42257389 A.U. after 15 cycles NFock= 15 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 -0.000086385 0.000040576 0.000205928 2 8 -0.000143497 0.000397092 -0.000233951 3 6 0.000532853 -0.000103576 0.000258059 4 6 -0.000008669 0.000013057 -0.000125983 5 6 0.000000279 -0.000014162 0.000189593 6 6 -0.000277333 0.000352579 0.000682407 7 6 -0.000069102 0.000373213 -0.000032296 8 6 0.001805897 -0.000708342 -0.000311355 9 6 -0.000985472 -0.000305832 -0.000227308 10 6 -0.000270187 -0.000276244 0.000027689 11 6 -0.000151401 0.000102124 0.000062637 12 6 -0.000423371 0.000236405 -0.000004267 13 6 0.000637619 0.000172330 0.000126148 14 6 -0.000195062 0.000131535 -0.000043414 15 1 0.000043793 0.000032323 -0.000011902 16 1 0.000135689 -0.000108000 -0.000047387 17 7 0.001666143 0.000564510 0.000588376 18 8 -0.001116208 -0.002245206 -0.001097817 19 8 -0.000457632 0.001434041 0.000505602 20 1 -0.000102527 -0.000119217 -0.000037411 21 1 -0.000333245 0.000130273 0.000042610 22 1 0.000078260 0.000052444 0.000031057 23 1 0.000195559 0.000101961 -0.000001934 24 6 -0.000211418 0.000002497 -0.000009706 25 6 -0.000148345 -0.000070496 -0.000005879 26 1 -0.000002201 -0.000041963 0.000033514 27 1 0.000009286 -0.000075766 -0.000131467 28 1 0.000013852 -0.000044518 -0.000082423 29 1 0.000037432 0.000003898 0.000002952 30 1 -0.000101692 -0.000176171 -0.000062764 31 1 -0.000119242 -0.000017779 -0.000042528 32 1 -0.000041224 -0.000101786 -0.000125946 33 8 0.000283249 0.000012511 -0.000430426 34 1 -0.000134045 0.000171086 0.000304971 35 1 0.000148003 -0.000008489 0.000049847 36 8 -0.000328165 0.000058031 0.000014646 37 1 0.000118513 0.000035055 -0.000059871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245206 RMS 0.000443988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002712355 RMS 0.000414741 Search for a saddle point. Step number 110 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 62 88 89 90 92 93 95 97 98 99 103 104 109 110 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04941 -0.00032 0.00058 0.00187 0.00327 Eigenvalues --- 0.00401 0.00515 0.00604 0.00760 0.00944 Eigenvalues --- 0.01209 0.01260 0.01418 0.01492 0.01542 Eigenvalues --- 0.01702 0.01716 0.01719 0.01763 0.01896 Eigenvalues --- 0.01917 0.02110 0.02145 0.02219 0.02335 Eigenvalues --- 0.02381 0.02509 0.02623 0.02683 0.02711 Eigenvalues --- 0.02730 0.02871 0.03729 0.04248 0.04709 Eigenvalues --- 0.06354 0.07339 0.08411 0.08495 0.08712 Eigenvalues --- 0.10256 0.10435 0.10460 0.10815 0.11109 Eigenvalues --- 0.11256 0.11569 0.11797 0.11915 0.12599 Eigenvalues --- 0.12848 0.14085 0.14822 0.15509 0.15653 Eigenvalues --- 0.16315 0.16761 0.17101 0.17374 0.18034 Eigenvalues --- 0.18844 0.19335 0.19406 0.19845 0.22301 Eigenvalues --- 0.23241 0.23977 0.25900 0.27788 0.27946 Eigenvalues --- 0.29312 0.30228 0.30628 0.32124 0.33049 Eigenvalues --- 0.33277 0.33483 0.33810 0.33880 0.34183 Eigenvalues --- 0.34657 0.34701 0.34812 0.35192 0.35312 Eigenvalues --- 0.35732 0.35861 0.36027 0.36654 0.37682 Eigenvalues --- 0.39080 0.39328 0.41215 0.41721 0.42701 Eigenvalues --- 0.43024 0.43111 0.43479 0.43844 0.45008 Eigenvalues --- 0.45843 0.47730 0.48218 0.48776 0.55066 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D36 1 0.84905 -0.18344 -0.17663 -0.13875 0.12895 D32 D23 D27 D37 R14 1 -0.12724 -0.12551 0.11677 0.11324 -0.11107 RFO step: Lambda0=4.567722467D-07 Lambda=-3.22207314D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06165965 RMS(Int)= 0.02943137 Iteration 2 RMS(Cart)= 0.02541892 RMS(Int)= 0.00459824 Iteration 3 RMS(Cart)= 0.00470181 RMS(Int)= 0.00010121 Iteration 4 RMS(Cart)= 0.00008536 RMS(Int)= 0.00004642 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69908 0.00037 0.00000 0.00070 0.00070 2.69978 R2 2.05433 0.00006 0.00000 0.00033 0.00033 2.05467 R3 2.06448 0.00002 0.00000 0.00018 0.00018 2.06466 R4 2.06473 0.00006 0.00000 0.00037 0.00037 2.06510 R5 2.57337 0.00045 0.00000 0.00220 0.00220 2.57557 R6 2.64076 -0.00002 0.00000 -0.00084 -0.00084 2.63992 R7 2.64348 -0.00006 0.00000 0.00003 0.00003 2.64351 R8 2.62735 -0.00004 0.00000 0.00024 0.00024 2.62759 R9 2.04236 -0.00002 0.00000 -0.00006 -0.00006 2.04230 R10 2.64296 0.00004 0.00000 0.00015 0.00015 2.64311 R11 2.04607 0.00009 0.00000 -0.00010 -0.00010 2.04597 R12 2.76699 0.00055 0.00000 0.00199 0.00199 2.76898 R13 2.65430 0.00003 0.00000 0.00048 0.00048 2.65478 R14 2.60918 0.00084 0.00000 0.00547 0.00547 2.61466 R15 2.03937 0.00014 0.00000 0.00066 0.00066 2.04002 R16 4.19791 0.00022 0.00000 -0.00091 -0.00091 4.19700 R17 2.70318 -0.00157 0.00000 -0.00608 -0.00608 2.69710 R18 2.05040 -0.00008 0.00000 -0.00100 -0.00100 2.04939 R19 4.38385 -0.00003 0.00000 -0.00033 -0.00033 4.38353 R20 2.68827 -0.00027 0.00000 0.00029 0.00029 2.68857 R21 2.68821 -0.00026 0.00000 -0.00069 -0.00069 2.68752 R22 2.59601 0.00019 0.00000 0.00051 0.00051 2.59652 R23 2.04317 0.00029 0.00000 0.00136 0.00136 2.04453 R24 2.65209 0.00022 0.00000 0.00036 0.00036 2.65245 R25 2.04222 -0.00016 0.00000 -0.00044 -0.00044 2.04179 R26 2.65218 -0.00038 0.00000 -0.00108 -0.00108 2.65110 R27 2.68854 0.00008 0.00000 0.00231 0.00231 2.69084 R28 2.59566 -0.00000 0.00000 0.00022 0.00022 2.59589 R29 2.04163 0.00017 0.00000 0.00031 0.00031 2.04194 R30 2.04822 -0.00004 0.00000 -0.00011 -0.00011 2.04811 R31 2.35039 0.00151 0.00000 0.00441 0.00441 2.35480 R32 2.35197 0.00116 0.00000 0.00132 0.00132 2.35328 R33 2.61340 0.00013 0.00000 -0.00035 -0.00035 2.61305 R34 2.04914 -0.00012 0.00000 -0.00054 -0.00054 2.04859 R35 2.04708 -0.00000 0.00000 -0.00004 -0.00004 2.04705 R36 1.82467 -0.00028 0.00000 -0.00088 -0.00088 1.82379 R37 1.83742 -0.00008 0.00000 0.00077 0.00077 1.83819 R38 1.82236 0.00009 0.00000 0.00066 0.00066 1.82302 A1 1.84510 0.00024 0.00000 0.00246 0.00245 1.84755 A2 1.93955 0.00006 0.00000 0.00033 0.00033 1.93988 A3 1.93831 0.00015 0.00000 0.00184 0.00184 1.94015 A4 1.91204 -0.00015 0.00000 -0.00124 -0.00124 1.91080 A5 1.91228 -0.00017 0.00000 -0.00188 -0.00188 1.91040 A6 1.91528 -0.00013 0.00000 -0.00146 -0.00147 1.91381 A7 2.06657 0.00042 0.00000 0.00182 0.00182 2.06839 A8 2.17355 0.00010 0.00000 0.00035 0.00035 2.17390 A9 2.02655 -0.00008 0.00000 -0.00065 -0.00065 2.02590 A10 2.08309 -0.00001 0.00000 0.00030 0.00030 2.08339 A11 2.09074 -0.00003 0.00000 -0.00042 -0.00042 2.09032 A12 2.11160 0.00005 0.00000 0.00064 0.00064 2.11223 A13 2.08085 -0.00002 0.00000 -0.00022 -0.00022 2.08063 A14 2.12548 0.00014 0.00000 0.00099 0.00098 2.12646 A15 2.06162 -0.00010 0.00000 -0.00335 -0.00335 2.05827 A16 2.09604 -0.00004 0.00000 0.00237 0.00237 2.09841 A17 2.15894 -0.00052 0.00000 -0.00004 -0.00004 2.15890 A18 2.04788 -0.00015 0.00000 -0.00137 -0.00138 2.04651 A19 2.07627 0.00068 0.00000 0.00142 0.00142 2.07769 A20 2.16124 -0.00005 0.00000 0.00701 0.00700 2.16824 A21 1.98970 0.00005 0.00000 -0.00088 -0.00088 1.98883 A22 1.67333 0.00035 0.00000 -0.00469 -0.00468 1.66866 A23 2.06816 -0.00002 0.00000 -0.00505 -0.00505 2.06311 A24 1.91292 -0.00023 0.00000 -0.00231 -0.00230 1.91062 A25 1.42819 -0.00004 0.00000 0.00344 0.00343 1.43162 A26 2.19099 -0.00047 0.00000 -0.00268 -0.00293 2.18806 A27 2.07408 0.00028 0.00000 0.00244 0.00260 2.07669 A28 1.58391 -0.00018 0.00000 -0.02228 -0.02238 1.56152 A29 2.01500 0.00019 0.00000 0.00003 0.00011 2.01512 A30 1.63849 0.00016 0.00000 -0.02300 -0.02309 1.61540 A31 1.56106 0.00006 0.00000 0.05230 0.05233 1.61339 A32 2.16218 -0.00073 0.00000 -0.00244 -0.00244 2.15974 A33 2.08449 0.00047 0.00000 0.00208 0.00207 2.08657 A34 2.03650 0.00026 0.00000 0.00038 0.00037 2.03688 A35 2.12254 -0.00006 0.00000 0.00048 0.00048 2.12302 A36 2.09156 -0.00019 0.00000 -0.00201 -0.00202 2.08955 A37 2.06904 0.00025 0.00000 0.00154 0.00154 2.07058 A38 2.09456 -0.00026 0.00000 -0.00132 -0.00132 2.09325 A39 2.10568 0.00009 0.00000 0.00002 0.00002 2.10570 A40 2.08292 0.00016 0.00000 0.00130 0.00130 2.08422 A41 2.09541 0.00016 0.00000 0.00066 0.00066 2.09607 A42 2.08852 0.00161 0.00000 0.01009 0.01009 2.09860 A43 2.09924 -0.00177 0.00000 -0.01074 -0.01074 2.08850 A44 2.08605 0.00004 0.00000 0.00064 0.00064 2.08669 A45 2.08755 -0.00007 0.00000 -0.00093 -0.00093 2.08662 A46 2.10959 0.00003 0.00000 0.00029 0.00029 2.10988 A47 2.13124 -0.00014 0.00000 -0.00082 -0.00082 2.13041 A48 2.07140 0.00010 0.00000 0.00061 0.00061 2.07201 A49 2.08054 0.00004 0.00000 0.00021 0.00021 2.08076 A50 2.08431 -0.00271 0.00000 -0.01440 -0.01440 2.06991 A51 2.07833 0.00008 0.00000 0.00055 0.00054 2.07888 A52 2.12054 0.00264 0.00000 0.01386 0.01386 2.13440 A53 2.12371 0.00003 0.00000 0.00084 0.00083 2.12455 A54 2.08048 -0.00010 0.00000 -0.00194 -0.00194 2.07854 A55 2.07898 0.00007 0.00000 0.00111 0.00111 2.08009 A56 2.09541 0.00002 0.00000 -0.00028 -0.00028 2.09513 A57 2.07659 -0.00002 0.00000 -0.00005 -0.00005 2.07654 A58 2.11118 0.00000 0.00000 0.00033 0.00033 2.11151 A59 1.67211 -0.00008 0.00000 -0.00374 -0.00374 1.66837 A60 1.82620 -0.00019 0.00000 -0.00168 -0.00168 1.82452 A61 3.17668 -0.00019 0.00000 -0.01655 -0.01655 3.16013 A62 3.04688 0.00010 0.00000 0.00734 0.00735 3.05423 D1 -3.12017 -0.00012 0.00000 -0.00238 -0.00238 -3.12255 D2 -1.04707 -0.00013 0.00000 -0.00222 -0.00222 -1.04929 D3 1.09028 -0.00014 0.00000 -0.00257 -0.00257 1.08771 D4 -0.01431 0.00006 0.00000 -0.00440 -0.00440 -0.01870 D5 3.12922 0.00002 0.00000 -0.00545 -0.00545 3.12377 D6 -3.13337 -0.00005 0.00000 -0.00359 -0.00359 -3.13696 D7 0.00962 -0.00005 0.00000 -0.00695 -0.00695 0.00267 D8 0.00623 0.00000 0.00000 -0.00251 -0.00252 0.00372 D9 -3.13396 0.00000 0.00000 -0.00587 -0.00587 -3.13983 D10 3.13627 0.00007 0.00000 0.00421 0.00421 3.14048 D11 -0.00522 0.00006 0.00000 0.00442 0.00442 -0.00080 D12 -0.00350 0.00003 0.00000 0.00322 0.00322 -0.00028 D13 3.13819 0.00001 0.00000 0.00343 0.00343 -3.14156 D14 -0.00025 -0.00003 0.00000 -0.00221 -0.00221 -0.00246 D15 -3.13235 0.00001 0.00000 -0.00323 -0.00323 -3.13558 D16 3.13998 -0.00003 0.00000 0.00109 0.00108 3.14106 D17 0.00787 0.00001 0.00000 0.00007 0.00007 0.00793 D18 3.11869 0.00003 0.00000 0.00604 0.00604 3.12474 D19 -0.00821 0.00003 0.00000 0.00601 0.00601 -0.00220 D20 -0.03257 -0.00002 0.00000 0.00705 0.00705 -0.02551 D21 3.12371 -0.00001 0.00000 0.00702 0.00702 3.13073 D22 -0.38729 0.00002 0.00000 0.08313 0.08314 -0.30415 D23 3.13842 0.00010 0.00000 0.08133 0.08133 -3.06344 D24 1.67843 -0.00001 0.00000 0.07966 0.07966 1.75809 D25 2.73939 0.00001 0.00000 0.08314 0.08315 2.82254 D26 -0.01809 0.00008 0.00000 0.08134 0.08134 0.06326 D27 -1.47808 -0.00002 0.00000 0.07967 0.07967 -1.39841 D28 0.01103 -0.00000 0.00000 -0.00529 -0.00529 0.00574 D29 -3.13380 0.00001 0.00000 -0.00197 -0.00197 -3.13577 D30 -3.11660 0.00001 0.00000 -0.00531 -0.00530 -3.12190 D31 0.02176 0.00002 0.00000 -0.00199 -0.00199 0.01977 D32 -3.00395 0.00014 0.00000 0.01329 0.01327 -2.99068 D33 0.22637 0.00013 0.00000 0.01621 0.01621 0.24258 D34 -1.34053 0.00017 0.00000 -0.03125 -0.03124 -1.37177 D35 -0.26248 0.00008 0.00000 0.01617 0.01615 -0.24634 D36 2.96784 0.00007 0.00000 0.01909 0.01909 2.98692 D37 1.40094 0.00010 0.00000 -0.02838 -0.02836 1.37258 D38 1.32999 -0.00011 0.00000 0.01715 0.01713 1.34712 D39 -1.72288 -0.00012 0.00000 0.02007 0.02007 -1.70281 D40 2.99341 -0.00008 0.00000 -0.02740 -0.02738 2.96603 D41 -2.60883 -0.00015 0.00000 -0.07915 -0.07916 -2.68799 D42 -0.35552 -0.00011 0.00000 -0.07467 -0.07466 -0.43018 D43 1.69387 -0.00016 0.00000 -0.07896 -0.07896 1.61491 D44 -0.02591 0.00005 0.00000 0.01178 0.01180 -0.01411 D45 3.12112 0.00004 0.00000 0.00853 0.00855 3.12967 D46 3.02961 0.00007 0.00000 0.00907 0.00908 3.03869 D47 -0.10654 0.00006 0.00000 0.00581 0.00582 -0.10072 D48 -1.66132 0.00022 0.00000 0.05615 0.05612 -1.60520 D49 1.48571 0.00021 0.00000 0.05290 0.05286 1.53858 D50 -2.47137 0.00027 0.00000 -0.42312 -0.42353 -2.89489 D51 -0.27565 -0.00021 0.00000 -0.43018 -0.42986 -0.70551 D52 1.73844 -0.00001 0.00000 -0.42747 -0.42738 1.31106 D53 3.13475 -0.00001 0.00000 -0.00223 -0.00223 3.13252 D54 -0.01775 -0.00001 0.00000 -0.00188 -0.00187 -0.01963 D55 -0.01214 0.00000 0.00000 0.00095 0.00095 -0.01120 D56 3.11854 0.00001 0.00000 0.00130 0.00130 3.11984 D57 -3.13591 -0.00000 0.00000 0.00270 0.00271 -3.13320 D58 0.00280 0.00002 0.00000 0.00356 0.00356 0.00637 D59 0.01074 -0.00001 0.00000 -0.00031 -0.00031 0.01042 D60 -3.13374 0.00001 0.00000 0.00054 0.00054 -3.13319 D61 0.00576 0.00001 0.00000 -0.00025 -0.00025 0.00550 D62 3.13911 -0.00000 0.00000 0.00050 0.00050 3.13961 D63 -3.12506 0.00001 0.00000 -0.00058 -0.00058 -3.12564 D64 0.00830 -0.00000 0.00000 0.00017 0.00017 0.00847 D65 0.00264 -0.00001 0.00000 -0.00111 -0.00111 0.00153 D66 3.13857 -0.00002 0.00000 0.00001 0.00001 3.13859 D67 -3.13082 -0.00000 0.00000 -0.00185 -0.00185 -3.13267 D68 0.00511 -0.00001 0.00000 -0.00073 -0.00072 0.00438 D69 -0.00405 0.00001 0.00000 0.00173 0.00173 -0.00232 D70 3.13681 -0.00000 0.00000 -0.00008 -0.00008 3.13673 D71 -3.13995 0.00000 0.00000 0.00054 0.00054 -3.13940 D72 0.00092 -0.00000 0.00000 -0.00128 -0.00127 -0.00035 D73 -3.14072 0.00011 0.00000 -0.01080 -0.01080 3.13167 D74 0.00325 -0.00009 0.00000 -0.01276 -0.01276 -0.00951 D75 -0.00480 0.00010 0.00000 -0.00964 -0.00964 -0.01444 D76 3.13917 -0.00009 0.00000 -0.01160 -0.01160 3.12757 D77 -0.00291 0.00000 0.00000 -0.00101 -0.00101 -0.00392 D78 3.14158 -0.00001 0.00000 -0.00187 -0.00187 3.13971 D79 3.13942 0.00001 0.00000 0.00082 0.00083 3.14025 D80 0.00073 -0.00000 0.00000 -0.00004 -0.00003 0.00069 D81 -0.00534 -0.00003 0.00000 0.00076 0.00076 -0.00458 D82 3.13615 -0.00001 0.00000 0.00055 0.00055 3.13670 D83 3.13949 -0.00004 0.00000 -0.00255 -0.00255 3.13693 D84 -0.00221 -0.00002 0.00000 -0.00276 -0.00277 -0.00497 Item Value Threshold Converged? Maximum Force 0.002712 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.452770 0.001800 NO RMS Displacement 0.075116 0.001200 NO Predicted change in Energy=-2.147551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.087937 -0.911017 -0.245534 2 8 0 -6.365662 0.101843 0.456964 3 6 0 -5.014496 0.170411 0.291914 4 6 0 -4.268628 -0.699805 -0.506816 5 6 0 -2.890290 -0.541688 -0.599335 6 6 0 -2.216448 0.473968 0.086715 7 6 0 -0.764638 0.665285 0.034819 8 6 0 0.132587 -0.297802 -0.391617 9 6 0 1.553268 -0.205934 -0.290345 10 6 0 2.235630 0.915920 0.257358 11 6 0 3.606415 0.954203 0.343452 12 6 0 4.367955 -0.129193 -0.121788 13 6 0 3.731607 -1.249891 -0.676066 14 6 0 2.360640 -1.279632 -0.757142 15 1 0 1.874838 -2.147411 -1.187959 16 1 0 4.326613 -2.077093 -1.035642 17 7 0 5.789072 -0.094885 -0.039115 18 8 0 6.434414 -1.077900 -0.451421 19 8 0 6.343896 0.911355 0.440920 20 1 0 4.108233 1.815291 0.760721 21 1 0 1.670041 1.768749 0.608557 22 1 0 -0.241791 -1.167325 -0.920669 23 1 0 -0.402390 1.448743 0.683172 24 6 0 -2.990446 1.338776 0.878317 25 6 0 -4.361464 1.194574 0.985829 26 1 0 -4.946009 1.865692 1.603354 27 1 0 -2.499259 2.139985 1.418693 28 1 0 -2.342255 -1.229141 -1.231208 29 1 0 -4.745848 -1.499158 -1.055715 30 1 0 -8.133224 -0.766370 0.016450 31 1 0 -6.965096 -0.805188 -1.326008 32 1 0 -6.769741 -1.909441 0.064508 33 8 0 -0.817529 2.330063 -1.434316 34 1 0 0.067109 2.172725 -1.786584 35 1 0 -0.050157 -1.349115 1.668038 36 8 0 -0.102357 -1.861900 2.492976 37 1 0 0.653077 -2.460613 2.454142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428661 0.000000 3 C 2.399478 1.362935 0.000000 4 C 2.839257 2.443167 1.396985 0.000000 5 C 4.228691 3.688917 2.411154 1.390460 0.000000 6 C 5.075429 4.182288 2.821937 2.437512 1.398672 7 C 6.522840 5.645099 4.286291 3.799314 2.525337 8 C 7.247989 6.565595 5.213339 4.421038 3.039804 9 C 8.670039 7.960066 6.604255 5.846815 4.466924 10 C 9.514174 8.642036 7.288437 6.745362 5.397555 11 C 10.871758 10.009082 8.656621 8.091663 6.733031 12 C 11.483207 10.751691 9.396345 8.663973 7.285624 13 C 10.833409 10.250161 8.913393 8.020911 6.660102 14 C 9.469595 8.918008 7.589188 6.659284 5.304878 15 H 9.096603 8.698894 7.417901 6.348362 5.062734 16 H 11.501128 11.013645 9.698969 8.720937 7.391313 17 N 12.904498 12.166444 10.811894 10.086725 8.708892 18 O 13.524948 12.886384 11.540727 10.709862 9.341279 19 O 13.572266 12.735322 11.383509 10.775886 9.405512 20 H 11.567175 10.617468 9.281680 8.837656 7.508956 21 H 9.198522 8.208172 6.880261 6.527298 5.252974 22 H 6.884128 6.403940 5.102804 4.074956 2.740296 23 H 7.150350 6.117673 4.801952 4.580407 3.434572 24 C 4.807707 3.619340 2.409507 2.776357 2.393665 25 C 3.658336 2.343196 1.398885 2.413562 2.773392 26 H 3.964386 2.537870 2.144421 3.390198 3.856592 27 H 5.756234 4.475267 3.387517 3.860397 3.378862 28 H 4.857392 4.561716 3.379278 2.125054 1.082680 29 H 2.547094 2.734082 2.162345 1.080737 2.137318 30 H 1.087282 2.017950 3.268012 3.900428 5.283752 31 H 1.092572 2.088305 2.715567 2.820127 4.147473 32 H 1.092806 2.088676 2.731004 2.836406 4.166723 33 O 7.157921 6.270860 5.025784 4.685131 3.638748 34 H 7.942228 7.120575 5.843982 5.356104 4.186144 35 H 7.306439 6.592237 5.370972 4.790313 3.722804 36 O 7.563197 6.872454 5.753614 5.263748 4.367827 37 H 8.343428 7.734183 6.612027 6.007570 5.055832 6 7 8 9 10 6 C 0.000000 7 C 1.465281 0.000000 8 C 2.518411 1.383617 0.000000 9 C 3.849052 2.497487 1.427246 0.000000 10 C 4.477214 3.018932 2.513381 1.422728 0.000000 11 C 5.848271 4.391450 3.765013 2.441931 1.374019 12 C 6.615259 5.196079 4.247303 2.820774 2.404750 13 C 6.239623 4.938571 3.733676 2.446179 2.792842 14 C 4.973625 3.765271 2.462076 1.422173 2.421836 15 H 5.023450 4.046391 2.662828 2.162973 3.406334 16 H 7.111908 5.881102 4.601141 3.427556 3.873265 17 N 8.026692 6.598064 5.671090 4.244701 3.706289 18 O 8.805413 7.423037 6.350209 4.961034 4.701858 19 O 8.578827 7.124376 6.382440 4.973249 4.112367 20 H 6.500386 5.059083 4.647452 3.423147 2.137494 21 H 4.129598 2.733948 2.763105 2.172794 1.081918 22 H 2.758249 2.131850 1.084493 2.131623 3.444601 23 H 2.144004 1.079533 2.119384 2.740490 2.724769 24 C 1.404849 2.473722 3.747593 4.939356 5.279799 25 C 2.434907 3.757888 4.931637 6.210805 6.643040 26 H 3.418712 4.624408 5.869647 7.079430 7.368156 27 H 2.151688 2.664349 4.018288 4.984688 5.026550 28 H 2.157157 2.771380 2.774373 4.136094 5.270118 29 H 3.405324 4.660913 5.067880 6.475884 7.503186 30 H 6.045793 7.506399 8.289131 9.707540 10.507201 31 H 5.116804 6.516120 7.176881 8.601990 9.493294 32 H 5.139417 6.533863 7.102645 8.502961 9.440158 33 O 2.777697 2.220955 2.982552 3.655220 3.766078 34 H 3.407295 2.506329 2.837908 3.178902 3.234153 35 H 3.242997 2.689925 2.319662 2.777246 3.513577 36 O 3.964310 3.587174 3.289754 3.637333 4.263855 37 H 4.738212 4.199319 3.612064 3.664168 4.327969 11 12 13 14 15 11 C 0.000000 12 C 1.403617 0.000000 13 C 2.431691 1.402899 0.000000 14 C 2.784471 2.399270 1.373685 0.000000 15 H 3.868279 3.380171 2.124892 1.083811 0.000000 16 H 3.407248 2.152011 1.080550 2.139756 2.457507 17 N 2.451721 1.423933 2.443954 3.697748 4.566611 18 O 3.571953 2.297598 2.717574 4.090207 4.740893 19 O 2.739551 2.302982 3.569691 4.701288 5.655243 20 H 1.080466 2.151116 3.406105 3.864782 4.948577 21 H 2.117382 3.378509 3.874596 3.410965 4.313434 22 H 4.572480 4.792253 3.981777 2.609981 2.347793 23 H 4.053454 5.088618 5.120555 4.141602 4.649647 24 C 6.629672 7.569757 7.369078 6.177775 6.331982 25 C 7.997345 8.898423 8.615980 7.371996 7.401736 26 H 8.692648 9.680166 9.497560 8.297718 8.391686 27 H 6.312010 7.394652 7.396146 6.328242 6.656510 28 H 6.529411 6.889674 6.099214 4.726997 4.316128 29 H 8.816855 9.263392 8.489612 7.116144 6.653661 30 H 11.869558 12.518170 11.894856 10.534850 10.174438 31 H 10.846169 11.416880 10.725654 9.355108 8.942318 32 H 10.767678 11.280615 10.548070 9.188886 8.738081 33 O 4.962331 5.887268 5.838293 4.856874 5.230422 34 H 4.306801 5.154382 5.135767 4.270691 4.721209 35 H 4.519991 4.920508 4.450439 3.420272 3.535477 36 O 5.128925 5.461040 5.011653 4.119303 4.188090 37 H 4.983792 5.086379 4.554273 3.823981 3.854309 16 17 18 19 20 16 H 0.000000 17 N 2.657255 0.000000 18 O 2.404688 1.246106 0.000000 19 O 3.896214 1.245304 2.182109 0.000000 20 H 4.292466 2.667158 3.905248 2.432605 0.000000 21 H 4.954922 4.567168 5.650328 4.754802 2.443378 22 H 4.659529 6.188585 6.693273 7.038900 5.535863 23 H 6.144046 6.421736 7.376524 6.771990 4.526156 24 C 8.298840 8.942987 9.820210 9.354355 7.115626 25 C 9.501202 10.283317 11.125683 10.722961 8.495395 26 H 10.415919 11.035558 11.933183 11.389644 9.093507 27 H 8.390472 8.707255 9.677945 8.981479 6.648105 28 H 6.725404 8.296150 8.812539 9.100931 7.405750 29 H 9.090872 10.676610 11.204503 11.446961 9.627032 30 H 12.572685 13.938591 14.578478 14.580190 12.532844 31 H 11.366826 12.838592 13.430791 13.535059 11.568922 32 H 11.152018 12.689648 13.240369 13.418870 11.519056 33 O 6.785585 7.174548 8.072854 7.537589 5.417223 34 H 6.063682 6.398169 7.272675 6.778709 4.790324 35 H 5.195762 6.211607 6.827541 6.891985 5.303668 36 O 5.666853 6.651524 7.212039 7.311365 5.852478 37 H 5.081392 6.179923 6.616498 6.914381 5.752316 21 22 23 24 25 21 H 0.000000 22 H 3.822848 0.000000 23 H 2.098319 3.072769 0.000000 24 C 4.688048 4.131828 2.597732 0.000000 25 C 6.070508 5.117129 3.978753 1.382767 0.000000 26 H 6.691124 6.139996 4.654574 2.151173 1.083250 27 H 4.263473 4.637572 2.327158 1.084069 2.132834 28 H 5.335784 2.124194 3.820862 3.385918 3.855756 29 H 7.390037 4.518282 5.529871 3.856914 3.401741 30 H 10.143048 7.956988 8.069513 5.623399 4.360180 31 H 9.215926 6.745240 7.223996 5.025283 4.015288 32 H 9.222527 6.643451 7.225186 5.049383 4.035287 33 O 3.267478 3.581485 2.330842 3.324529 4.439134 34 H 2.910205 3.464270 2.616156 4.140750 5.315572 35 H 3.715192 2.602148 2.986978 4.061246 5.052043 36 O 4.458031 3.486380 3.784939 4.603532 5.454679 37 H 4.725241 3.723268 4.419662 5.494892 6.376673 26 27 28 29 30 26 H 0.000000 27 H 2.468992 0.000000 28 H 4.938853 4.289246 0.000000 29 H 4.293359 4.940973 2.425071 0.000000 30 H 4.427680 6.492669 5.941896 3.627786 0.000000 31 H 4.448761 6.012581 4.643208 2.340879 1.779950 32 H 4.466058 6.038931 4.663081 2.349336 1.779889 33 O 5.146594 3.317229 3.877367 5.498906 8.075396 34 H 6.059480 4.106229 4.205492 6.097659 8.895766 35 H 5.857349 4.270139 3.697801 5.430549 8.270629 36 O 6.176353 4.786889 4.391705 5.855493 8.475152 37 H 7.126747 5.672290 4.906153 6.510905 9.274259 31 32 33 34 35 31 H 0.000000 32 H 1.786358 0.000000 33 O 6.901747 7.459806 0.000000 34 H 7.650620 8.175154 0.965107 0.000000 35 H 7.554902 6.930952 4.873378 4.934726 0.000000 36 O 7.924548 7.096036 5.788579 5.884008 0.972726 37 H 8.664094 7.817440 6.342978 6.308323 1.532294 36 37 36 O 0.000000 37 H 0.964700 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.002479 -0.932165 -0.617433 2 8 0 -6.310919 -0.048584 0.266932 3 6 0 -4.957833 0.063488 0.147808 4 6 0 -4.181962 -0.645682 -0.772337 5 6 0 -2.804624 -0.457733 -0.803866 6 6 0 -2.161182 0.430895 0.063663 7 6 0 -0.711764 0.645328 0.079605 8 6 0 0.209082 -0.218291 -0.486612 9 6 0 1.625732 -0.128798 -0.337869 10 6 0 2.278927 0.888573 0.412097 11 6 0 3.646850 0.927358 0.535428 12 6 0 4.434744 -0.049566 -0.093049 13 6 0 3.827668 -1.064114 -0.848216 14 6 0 2.459324 -1.095363 -0.965126 15 1 0 1.996219 -1.880583 -1.551309 16 1 0 4.442881 -1.809104 -1.332044 17 7 0 5.853116 -0.013509 0.027396 18 8 0 6.522180 -0.902161 -0.534236 19 8 0 6.382033 0.900297 0.687690 20 1 0 4.126353 1.708535 1.107483 21 1 0 1.692896 1.660600 0.892814 22 1 0 -0.140557 -0.986831 -1.167217 23 1 0 -0.375401 1.308222 0.862436 24 6 0 -2.964940 1.135650 0.975196 25 6 0 -4.335490 0.958881 1.024073 26 1 0 -4.943203 1.505422 1.734994 27 1 0 -2.497702 1.836321 1.657805 28 1 0 -2.232855 -1.018290 -1.532599 29 1 0 -4.635088 -1.342879 -1.462690 30 1 0 -8.055139 -0.847569 -0.358721 31 1 0 -6.858754 -0.638528 -1.659946 32 1 0 -6.675301 -1.965505 -0.478189 33 8 0 -0.759899 2.539591 -1.078882 34 1 0 0.134251 2.456323 -1.432427 35 1 0 -0.000240 -1.613993 1.354320 36 8 0 -0.061663 -2.263062 2.076215 37 1 0 0.703660 -2.836991 1.951586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9011199 0.0964727 0.0937053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.2364878393 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 6.27D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999841 0.017853 -0.000081 -0.000413 Ang= 2.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26910075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1937 900. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1953 1317. Error on total polarization charges = 0.02503 SCF Done: E(RB3LYP) = -1012.42247915 A.U. after 15 cycles NFock= 15 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 0.000144249 -0.000239282 -0.000018469 2 8 0.000262198 0.000182894 -0.000192335 3 6 -0.000564547 -0.000188126 0.000040358 4 6 -0.000076705 0.000005577 0.000048253 5 6 0.000063107 0.000153141 -0.000383026 6 6 0.000241803 -0.000138246 0.000156522 7 6 0.000646686 -0.000672592 -0.000429889 8 6 -0.001637370 0.000689981 0.000520326 9 6 0.000446784 0.000286078 0.000070754 10 6 0.000207168 0.000193050 0.000022775 11 6 0.000130968 -0.000018805 -0.000126448 12 6 0.000461102 -0.000142704 0.000063168 13 6 -0.000787789 -0.000211637 -0.000166957 14 6 0.000215147 -0.000012937 -0.000110165 15 1 -0.000036427 -0.000009561 -0.000002045 16 1 -0.000159939 0.000111056 0.000061841 17 7 -0.001806529 -0.000710740 -0.000403137 18 8 0.001341487 0.002135518 0.000969696 19 8 0.000437323 -0.001319695 -0.000491527 20 1 0.000102332 0.000106575 0.000046486 21 1 0.000319067 -0.000131841 0.000053277 22 1 -0.000169507 -0.000148237 0.000087532 23 1 -0.000204964 0.000090995 -0.000202667 24 6 0.000079025 -0.000192412 0.000281191 25 6 0.000130098 -0.000029209 0.000056863 26 1 0.000009937 0.000022539 -0.000013026 27 1 -0.000072665 -0.000005787 0.000008529 28 1 0.000157387 -0.000003585 0.000054098 29 1 -0.000057308 0.000012309 -0.000038364 30 1 0.000095799 0.000103685 0.000105079 31 1 0.000012644 0.000079382 -0.000001916 32 1 0.000092699 0.000103957 0.000000397 33 8 -0.000100968 -0.000074758 0.000038883 34 1 0.000241735 0.000098399 -0.000124890 35 1 -0.000205467 -0.000328918 0.000219260 36 8 0.000144989 0.000023661 -0.000299573 37 1 -0.000103549 0.000180276 0.000099146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135518 RMS 0.000436801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002910288 RMS 0.000414981 Search for a saddle point. Step number 111 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 61 96 110 111 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04887 0.00007 0.00053 0.00190 0.00317 Eigenvalues --- 0.00398 0.00521 0.00605 0.00776 0.00916 Eigenvalues --- 0.01208 0.01265 0.01418 0.01490 0.01541 Eigenvalues --- 0.01702 0.01716 0.01719 0.01764 0.01892 Eigenvalues --- 0.01918 0.02110 0.02143 0.02219 0.02335 Eigenvalues --- 0.02380 0.02508 0.02623 0.02682 0.02711 Eigenvalues --- 0.02729 0.02871 0.03713 0.04192 0.04705 Eigenvalues --- 0.06342 0.07335 0.08412 0.08495 0.08702 Eigenvalues --- 0.10250 0.10435 0.10466 0.10815 0.11109 Eigenvalues --- 0.11256 0.11570 0.11799 0.11915 0.12599 Eigenvalues --- 0.12846 0.14084 0.14816 0.15462 0.15649 Eigenvalues --- 0.16317 0.16762 0.17100 0.17353 0.18034 Eigenvalues --- 0.18844 0.19336 0.19406 0.19845 0.22304 Eigenvalues --- 0.23243 0.23956 0.25878 0.27793 0.27952 Eigenvalues --- 0.29299 0.30230 0.30668 0.32113 0.33047 Eigenvalues --- 0.33279 0.33483 0.33809 0.33880 0.34197 Eigenvalues --- 0.34659 0.34703 0.34813 0.35192 0.35315 Eigenvalues --- 0.35752 0.35866 0.36029 0.36661 0.37690 Eigenvalues --- 0.39080 0.39324 0.41217 0.41722 0.42703 Eigenvalues --- 0.43031 0.43109 0.43478 0.43850 0.45007 Eigenvalues --- 0.45843 0.47731 0.48220 0.48776 0.55093 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D23 1 0.84973 -0.18488 -0.17563 -0.14277 -0.13760 D32 D36 D37 R14 D26 1 -0.12926 0.12371 0.11790 -0.11193 -0.11147 RFO step: Lambda0=6.458557584D-07 Lambda=-2.74757933D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05908012 RMS(Int)= 0.00318348 Iteration 2 RMS(Cart)= 0.00347363 RMS(Int)= 0.00003502 Iteration 3 RMS(Cart)= 0.00002972 RMS(Int)= 0.00001789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69978 -0.00025 0.00000 -0.00044 -0.00044 2.69934 R2 2.05467 -0.00005 0.00000 -0.00014 -0.00014 2.05453 R3 2.06466 0.00000 0.00000 0.00006 0.00006 2.06472 R4 2.06510 -0.00006 0.00000 -0.00028 -0.00028 2.06482 R5 2.57557 -0.00062 0.00000 -0.00143 -0.00143 2.57414 R6 2.63992 -0.00000 0.00000 0.00067 0.00067 2.64059 R7 2.64351 0.00005 0.00000 -0.00026 -0.00026 2.64325 R8 2.62759 0.00007 0.00000 -0.00041 -0.00041 2.62718 R9 2.04230 0.00004 0.00000 0.00002 0.00002 2.04232 R10 2.64311 -0.00007 0.00000 0.00015 0.00014 2.64325 R11 2.04597 0.00005 0.00000 0.00021 0.00021 2.04618 R12 2.76898 -0.00049 0.00000 -0.00054 -0.00054 2.76844 R13 2.65478 -0.00005 0.00000 -0.00072 -0.00072 2.65406 R14 2.61466 -0.00141 0.00000 -0.00301 -0.00301 2.61164 R15 2.04002 -0.00013 0.00000 -0.00008 -0.00008 2.03994 R16 4.19700 0.00007 0.00000 -0.00377 -0.00377 4.19323 R17 2.69710 0.00088 0.00000 0.00125 0.00125 2.69836 R18 2.04939 0.00014 0.00000 0.00057 0.00057 2.04997 R19 4.38353 0.00009 0.00000 0.00821 0.00821 4.39174 R20 2.68857 0.00022 0.00000 0.00009 0.00009 2.68865 R21 2.68752 0.00016 0.00000 0.00029 0.00029 2.68781 R22 2.59652 -0.00022 0.00000 -0.00027 -0.00027 2.59625 R23 2.04453 -0.00025 0.00000 -0.00043 -0.00043 2.04409 R24 2.65245 -0.00019 0.00000 -0.00010 -0.00010 2.65235 R25 2.04179 0.00015 0.00000 0.00018 0.00018 2.04196 R26 2.65110 0.00048 0.00000 0.00067 0.00067 2.65176 R27 2.69084 -0.00002 0.00000 -0.00144 -0.00144 2.68940 R28 2.59589 -0.00007 0.00000 -0.00027 -0.00027 2.59562 R29 2.04194 -0.00019 0.00000 -0.00013 -0.00013 2.04181 R30 2.04811 0.00002 0.00000 0.00002 0.00002 2.04813 R31 2.35480 -0.00131 0.00000 -0.00163 -0.00163 2.35317 R32 2.35328 -0.00106 0.00000 -0.00035 -0.00035 2.35294 R33 2.61305 -0.00012 0.00000 0.00064 0.00064 2.61369 R34 2.04859 -0.00003 0.00000 0.00026 0.00026 2.04885 R35 2.04705 0.00000 0.00000 -0.00000 -0.00000 2.04704 R36 1.82379 0.00025 0.00000 0.00021 0.00021 1.82400 R37 1.83819 -0.00028 0.00000 -0.00042 -0.00042 1.83776 R38 1.82302 -0.00020 0.00000 -0.00059 -0.00059 1.82243 A1 1.84755 -0.00021 0.00000 -0.00107 -0.00107 1.84648 A2 1.93988 -0.00003 0.00000 -0.00001 -0.00001 1.93987 A3 1.94015 -0.00011 0.00000 -0.00071 -0.00071 1.93944 A4 1.91080 0.00012 0.00000 0.00029 0.00029 1.91109 A5 1.91040 0.00014 0.00000 0.00089 0.00089 1.91129 A6 1.91381 0.00009 0.00000 0.00059 0.00059 1.91440 A7 2.06839 -0.00050 0.00000 -0.00108 -0.00108 2.06731 A8 2.17390 -0.00010 0.00000 -0.00042 -0.00042 2.17348 A9 2.02590 0.00005 0.00000 0.00034 0.00033 2.02623 A10 2.08339 0.00006 0.00000 0.00009 0.00009 2.08347 A11 2.09032 -0.00005 0.00000 -0.00013 -0.00014 2.09018 A12 2.11223 -0.00002 0.00000 -0.00031 -0.00031 2.11192 A13 2.08063 0.00007 0.00000 0.00045 0.00045 2.08108 A14 2.12646 -0.00009 0.00000 -0.00046 -0.00046 2.12601 A15 2.05827 0.00019 0.00000 0.00283 0.00283 2.06111 A16 2.09841 -0.00010 0.00000 -0.00240 -0.00240 2.09601 A17 2.15890 -0.00032 0.00000 -0.00257 -0.00257 2.15633 A18 2.04651 0.00016 0.00000 0.00112 0.00111 2.04762 A19 2.07769 0.00016 0.00000 0.00147 0.00147 2.07916 A20 2.16824 -0.00054 0.00000 -0.00580 -0.00581 2.16244 A21 1.98883 0.00014 0.00000 0.00033 0.00032 1.98915 A22 1.66866 0.00029 0.00000 0.00233 0.00234 1.67100 A23 2.06311 0.00035 0.00000 0.00323 0.00322 2.06633 A24 1.91062 0.00005 0.00000 0.00242 0.00242 1.91305 A25 1.43162 -0.00012 0.00000 0.00214 0.00213 1.43375 A26 2.18806 0.00023 0.00000 0.00046 0.00042 2.18848 A27 2.07669 -0.00017 0.00000 -0.00177 -0.00182 2.07486 A28 1.56152 -0.00018 0.00000 -0.00018 -0.00021 1.56131 A29 2.01512 -0.00006 0.00000 0.00134 0.00144 2.01655 A30 1.61540 0.00026 0.00000 0.02841 0.02840 1.64380 A31 1.61339 -0.00007 0.00000 -0.03072 -0.03073 1.58265 A32 2.15974 0.00055 0.00000 0.00082 0.00082 2.16056 A33 2.08657 -0.00035 0.00000 -0.00043 -0.00043 2.08614 A34 2.03688 -0.00021 0.00000 -0.00040 -0.00040 2.03648 A35 2.12302 0.00006 0.00000 -0.00000 -0.00000 2.12301 A36 2.08955 0.00020 0.00000 0.00159 0.00159 2.09114 A37 2.07058 -0.00026 0.00000 -0.00157 -0.00157 2.06900 A38 2.09325 0.00024 0.00000 0.00053 0.00053 2.09378 A39 2.10570 -0.00008 0.00000 -0.00003 -0.00003 2.10567 A40 2.08422 -0.00015 0.00000 -0.00051 -0.00051 2.08371 A41 2.09607 -0.00020 0.00000 -0.00045 -0.00045 2.09562 A42 2.09860 -0.00166 0.00000 -0.00420 -0.00420 2.09440 A43 2.08850 0.00186 0.00000 0.00465 0.00465 2.09314 A44 2.08669 -0.00002 0.00000 -0.00014 -0.00014 2.08655 A45 2.08662 0.00007 0.00000 0.00029 0.00029 2.08691 A46 2.10988 -0.00006 0.00000 -0.00015 -0.00015 2.10972 A47 2.13041 0.00012 0.00000 0.00046 0.00046 2.13087 A48 2.07201 -0.00009 0.00000 -0.00040 -0.00040 2.07162 A49 2.08076 -0.00003 0.00000 -0.00006 -0.00006 2.08070 A50 2.06991 0.00291 0.00000 0.00641 0.00641 2.07632 A51 2.07888 -0.00026 0.00000 -0.00052 -0.00052 2.07836 A52 2.13440 -0.00266 0.00000 -0.00589 -0.00589 2.12851 A53 2.12455 -0.00008 0.00000 -0.00091 -0.00092 2.12363 A54 2.07854 0.00011 0.00000 0.00127 0.00127 2.07982 A55 2.08009 -0.00003 0.00000 -0.00036 -0.00036 2.07973 A56 2.09513 0.00000 0.00000 0.00026 0.00026 2.09539 A57 2.07654 0.00001 0.00000 0.00003 0.00003 2.07657 A58 2.11151 -0.00002 0.00000 -0.00029 -0.00029 2.11122 A59 1.66837 0.00023 0.00000 0.01405 0.01405 1.68242 A60 1.82452 0.00010 0.00000 0.00094 0.00094 1.82546 A61 3.16013 0.00001 0.00000 0.01213 0.01213 3.17226 A62 3.05423 0.00023 0.00000 0.01582 0.01582 3.07006 D1 -3.12255 -0.00009 0.00000 -0.02777 -0.02777 3.13286 D2 -1.04929 -0.00009 0.00000 -0.02807 -0.02807 -1.07736 D3 1.08771 -0.00007 0.00000 -0.02782 -0.02782 1.05989 D4 -0.01870 0.00009 0.00000 0.03016 0.03016 0.01146 D5 3.12377 0.00012 0.00000 0.02658 0.02658 -3.13283 D6 -3.13696 0.00001 0.00000 -0.00037 -0.00037 -3.13733 D7 0.00267 0.00003 0.00000 0.00397 0.00397 0.00664 D8 0.00372 -0.00001 0.00000 0.00332 0.00332 0.00704 D9 -3.13983 -0.00000 0.00000 0.00766 0.00766 -3.13218 D10 3.14048 -0.00002 0.00000 0.00102 0.00102 3.14150 D11 -0.00080 -0.00003 0.00000 0.00050 0.00050 -0.00030 D12 -0.00028 0.00000 0.00000 -0.00236 -0.00236 -0.00264 D13 -3.14156 -0.00000 0.00000 -0.00288 -0.00288 3.13875 D14 -0.00246 0.00001 0.00000 0.00089 0.00089 -0.00157 D15 -3.13558 -0.00002 0.00000 0.00426 0.00427 -3.13132 D16 3.14106 -0.00000 0.00000 -0.00337 -0.00337 3.13769 D17 0.00793 -0.00004 0.00000 0.00001 0.00001 0.00794 D18 3.12474 -0.00001 0.00000 -0.00407 -0.00407 3.12067 D19 -0.00220 0.00000 0.00000 -0.00585 -0.00585 -0.00805 D20 -0.02551 0.00003 0.00000 -0.00749 -0.00749 -0.03300 D21 3.13073 0.00004 0.00000 -0.00927 -0.00927 3.12146 D22 -0.30415 -0.00023 0.00000 -0.08469 -0.08469 -0.38884 D23 -3.06344 -0.00019 0.00000 -0.07901 -0.07902 3.14073 D24 1.75809 -0.00019 0.00000 -0.08239 -0.08239 1.67570 D25 2.82254 -0.00024 0.00000 -0.08289 -0.08288 2.73966 D26 0.06326 -0.00020 0.00000 -0.07721 -0.07721 -0.01395 D27 -1.39841 -0.00020 0.00000 -0.08058 -0.08058 -1.47899 D28 0.00574 -0.00001 0.00000 0.00683 0.00684 0.01258 D29 -3.13577 0.00000 0.00000 0.00283 0.00283 -3.13294 D30 -3.12190 0.00000 0.00000 0.00517 0.00517 -3.11673 D31 0.01977 0.00002 0.00000 0.00117 0.00117 0.02093 D32 -2.99068 -0.00004 0.00000 -0.00702 -0.00702 -2.99770 D33 0.24258 -0.00001 0.00000 -0.00755 -0.00754 0.23504 D34 -1.37177 0.00017 0.00000 0.02770 0.02770 -1.34407 D35 -0.24634 -0.00013 0.00000 -0.01361 -0.01362 -0.25995 D36 2.98692 -0.00011 0.00000 -0.01414 -0.01414 2.97278 D37 1.37258 0.00007 0.00000 0.02111 0.02110 1.39368 D38 1.34712 -0.00012 0.00000 -0.00857 -0.00856 1.33856 D39 -1.70281 -0.00010 0.00000 -0.00910 -0.00909 -1.71189 D40 2.96603 0.00008 0.00000 0.02616 0.02616 2.99219 D41 -2.68799 0.00015 0.00000 -0.09621 -0.09621 -2.78420 D42 -0.43018 -0.00029 0.00000 -0.10056 -0.10056 -0.53074 D43 1.61491 0.00004 0.00000 -0.09638 -0.09638 1.51853 D44 -0.01411 0.00002 0.00000 0.00640 0.00641 -0.00770 D45 3.12967 0.00006 0.00000 0.00820 0.00821 3.13788 D46 3.03869 -0.00001 0.00000 0.00676 0.00676 3.04545 D47 -0.10072 0.00003 0.00000 0.00857 0.00856 -0.09216 D48 -1.60520 0.00004 0.00000 -0.01360 -0.01360 -1.61880 D49 1.53858 0.00008 0.00000 -0.01180 -0.01180 1.52678 D50 -2.89489 -0.00006 0.00000 0.20834 0.20836 -2.68653 D51 -0.70551 0.00016 0.00000 0.20984 0.20997 -0.49553 D52 1.31106 0.00012 0.00000 0.21089 0.21073 1.52179 D53 3.13252 0.00002 0.00000 0.00188 0.00188 3.13440 D54 -0.01963 0.00005 0.00000 0.00348 0.00348 -0.01615 D55 -0.01120 -0.00001 0.00000 0.00013 0.00012 -0.01107 D56 3.11984 0.00002 0.00000 0.00172 0.00172 3.12156 D57 -3.13320 -0.00001 0.00000 -0.00264 -0.00264 -3.13584 D58 0.00637 -0.00002 0.00000 -0.00196 -0.00196 0.00440 D59 0.01042 0.00002 0.00000 -0.00096 -0.00096 0.00946 D60 -3.13319 0.00001 0.00000 -0.00029 -0.00029 -3.13348 D61 0.00550 -0.00001 0.00000 0.00010 0.00010 0.00560 D62 3.13961 0.00001 0.00000 0.00030 0.00030 3.13991 D63 -3.12564 -0.00005 0.00000 -0.00150 -0.00150 -3.12714 D64 0.00847 -0.00002 0.00000 -0.00130 -0.00130 0.00717 D65 0.00153 0.00003 0.00000 0.00047 0.00047 0.00200 D66 3.13859 0.00002 0.00000 -0.00008 -0.00008 3.13851 D67 -3.13267 0.00001 0.00000 0.00028 0.00028 -3.13239 D68 0.00438 0.00000 0.00000 -0.00028 -0.00028 0.00411 D69 -0.00232 -0.00003 0.00000 -0.00129 -0.00129 -0.00361 D70 3.13673 -0.00001 0.00000 -0.00028 -0.00028 3.13645 D71 -3.13940 -0.00001 0.00000 -0.00071 -0.00071 -3.14012 D72 -0.00035 0.00001 0.00000 0.00029 0.00030 -0.00006 D73 3.13167 0.00006 0.00000 0.01130 0.01130 -3.14022 D74 -0.00951 0.00008 0.00000 0.01061 0.01062 0.00111 D75 -0.01444 0.00005 0.00000 0.01073 0.01073 -0.00371 D76 3.12757 0.00006 0.00000 0.01005 0.01005 3.13762 D77 -0.00392 -0.00000 0.00000 0.00155 0.00155 -0.00237 D78 3.13971 0.00001 0.00000 0.00087 0.00087 3.14058 D79 3.14025 -0.00002 0.00000 0.00053 0.00053 3.14078 D80 0.00069 -0.00001 0.00000 -0.00015 -0.00015 0.00054 D81 -0.00458 0.00001 0.00000 -0.00284 -0.00284 -0.00742 D82 3.13670 0.00002 0.00000 -0.00231 -0.00231 3.13439 D83 3.13693 -0.00000 0.00000 0.00116 0.00116 3.13810 D84 -0.00497 0.00000 0.00000 0.00169 0.00169 -0.00328 Item Value Threshold Converged? Maximum Force 0.002910 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.306521 0.001800 NO RMS Displacement 0.060201 0.001200 NO Predicted change in Energy=-1.660095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.078711 -0.920686 -0.258804 2 8 0 -6.357679 0.074248 0.469639 3 6 0 -5.009146 0.156029 0.295569 4 6 0 -4.270224 -0.662294 -0.562856 5 6 0 -2.893444 -0.495496 -0.659997 6 6 0 -2.214548 0.477581 0.080758 7 6 0 -0.763182 0.669618 0.027119 8 6 0 0.129097 -0.306175 -0.374942 9 6 0 1.551139 -0.214788 -0.283454 10 6 0 2.239600 0.917386 0.234703 11 6 0 3.610901 0.954744 0.309991 12 6 0 4.367600 -0.139634 -0.136929 13 6 0 3.725096 -1.270906 -0.662793 14 6 0 2.353621 -1.299941 -0.732325 15 1 0 1.863051 -2.176039 -1.140329 16 1 0 4.315698 -2.106870 -1.008902 17 7 0 5.788289 -0.100229 -0.062778 18 8 0 6.440630 -1.081263 -0.466089 19 8 0 6.342133 0.913144 0.402684 20 1 0 4.117371 1.823678 0.705021 21 1 0 1.679702 1.778837 0.573029 22 1 0 -0.251504 -1.189744 -0.876170 23 1 0 -0.402363 1.465290 0.661167 24 6 0 -2.981456 1.294889 0.927156 25 6 0 -4.351167 1.140058 1.040720 26 1 0 -4.930609 1.772622 1.702184 27 1 0 -2.486753 2.064418 1.509047 28 1 0 -2.348788 -1.137738 -1.340671 29 1 0 -4.752784 -1.425055 -1.157290 30 1 0 -8.118629 -0.809394 0.038195 31 1 0 -6.988317 -0.763258 -1.336220 32 1 0 -6.731645 -1.924710 -0.003105 33 8 0 -0.810516 2.300655 -1.476628 34 1 0 0.104727 2.204978 -1.767870 35 1 0 -0.107455 -1.342751 1.691592 36 8 0 -0.171440 -1.835715 2.527448 37 1 0 0.671435 -2.298409 2.601749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428429 0.000000 3 C 2.397862 1.362178 0.000000 4 C 2.836690 2.442541 1.397338 0.000000 5 C 4.225896 3.688036 2.411179 1.390245 0.000000 6 C 5.072528 4.180842 2.821227 2.437081 1.398749 7 C 6.518951 5.643463 4.285329 3.797553 2.523417 8 C 7.234888 6.552579 5.202380 4.417710 3.041850 9 C 8.658707 7.949849 6.596220 5.845221 4.469329 10 C 9.510677 8.641717 7.288874 6.746059 5.398599 11 C 10.867777 10.008663 8.656984 8.092516 6.734284 12 C 11.473575 10.744546 9.391370 8.664098 7.288553 13 C 10.817028 10.234949 8.901774 8.019073 6.663808 14 C 9.451822 8.900553 7.575404 6.656624 5.308866 15 H 9.072381 8.673879 7.397799 6.343655 5.067463 16 H 11.480516 10.993831 9.683753 8.718017 7.395268 17 N 12.894622 12.158884 10.806419 10.086610 8.711223 18 O 13.521884 12.884390 11.541594 10.719482 9.354446 19 O 13.561695 12.727665 11.377005 10.772020 9.402630 20 H 11.567746 10.622738 9.286658 8.839645 7.509552 21 H 9.202672 8.216800 6.888481 6.530772 5.254200 22 H 6.860341 6.379204 5.081263 4.065277 2.740175 23 H 7.149325 6.118616 4.803153 4.580961 3.434478 24 C 4.806534 3.619139 2.409861 2.776981 2.394218 25 C 3.657175 2.342685 1.398749 2.413811 2.773523 26 H 3.964053 2.537748 2.144319 3.390476 3.856721 27 H 5.755191 4.474954 3.387764 3.861154 3.379838 28 H 4.856925 4.562602 3.380624 2.126725 1.082793 29 H 2.543934 2.733220 2.162486 1.080749 2.137411 30 H 1.087209 2.016907 3.266063 3.897835 5.280962 31 H 1.092603 2.088121 2.724875 2.827775 4.158961 32 H 1.092658 2.087863 2.717661 2.822340 4.148004 33 O 7.151951 6.286164 5.036725 4.645819 3.581053 34 H 7.978022 7.163040 5.882829 5.367822 4.184373 35 H 7.251248 6.524290 5.312419 4.782699 3.742934 36 O 7.504057 6.793533 5.687858 5.265637 4.400602 37 H 8.375300 7.719057 6.603918 6.091929 5.157310 6 7 8 9 10 6 C 0.000000 7 C 1.464997 0.000000 8 C 2.512888 1.382023 0.000000 9 C 3.846092 2.496941 1.427910 0.000000 10 C 4.478455 3.020130 2.514556 1.422773 0.000000 11 C 5.849451 4.392484 3.765901 2.441844 1.373874 12 C 6.614606 5.196800 4.248446 2.821271 2.404950 13 C 6.236139 4.938243 3.734270 2.446501 2.792994 14 C 4.968788 3.764357 2.462479 1.422329 2.421711 15 H 5.015930 4.044477 2.662481 2.162875 3.406139 16 H 7.107099 5.880242 4.601308 3.427686 3.873353 17 N 8.024953 6.597161 5.671536 4.244439 3.703678 18 O 8.811421 7.429922 6.359601 4.969029 4.704716 19 O 8.573805 7.119400 6.379127 4.969571 4.105973 20 H 6.503451 5.060751 4.648540 3.423152 2.137425 21 H 4.135309 2.737895 2.765918 2.173623 1.081688 22 H 2.747585 2.129548 1.084795 2.133395 3.446685 23 H 2.143935 1.079491 2.119920 2.744293 2.731673 24 C 1.404468 2.474221 3.732881 4.928399 5.280287 25 C 2.434244 3.757969 4.916142 6.198892 6.643603 26 H 3.418061 4.624922 5.851194 7.064391 7.368638 27 H 2.152244 2.666884 4.001474 4.971158 5.027727 28 H 2.155861 2.766140 2.786403 4.144753 5.268647 29 H 3.405207 4.659121 5.069194 6.478255 7.504540 30 H 6.042871 7.502679 8.273384 9.693370 10.503013 31 H 5.131899 6.531779 7.196566 8.621569 9.510353 32 H 5.116854 6.507994 7.058873 8.462088 9.413676 33 O 2.778553 2.218959 2.981971 3.650827 3.761024 34 H 3.432253 2.516463 2.871712 3.186043 3.197792 35 H 3.216868 2.692597 2.324008 2.814967 3.569232 36 O 3.938518 3.588662 3.294493 3.673670 4.318490 37 H 4.731851 4.182826 3.622681 3.666026 4.289917 11 12 13 14 15 11 C 0.000000 12 C 1.403564 0.000000 13 C 2.431638 1.403254 0.000000 14 C 2.784022 2.399359 1.373543 0.000000 15 H 3.867843 3.380314 2.124740 1.083823 0.000000 16 H 3.407300 2.152452 1.080481 2.139480 2.457140 17 N 2.448049 1.423169 2.446890 3.699264 4.569201 18 O 3.571412 2.300536 2.729246 4.101505 4.754720 19 O 2.733121 2.301805 3.571302 4.700449 5.655627 20 H 1.080559 2.150834 3.406060 3.864425 4.948233 21 H 2.116093 3.377776 3.874510 3.411304 4.313961 22 H 4.574274 4.794302 3.983147 2.611419 2.348170 23 H 4.060821 5.095614 5.125968 4.145331 4.651533 24 C 6.629914 7.562986 7.354527 6.160362 6.308017 25 C 7.997676 8.890521 8.598879 7.351970 7.373600 26 H 8.692786 9.669320 9.475093 8.272090 8.356172 27 H 6.312724 7.385745 7.377555 6.306494 6.627326 28 H 6.528480 6.896019 6.113045 4.744370 4.342556 29 H 8.818593 9.266869 8.493688 7.120200 6.658343 30 H 11.864566 12.505405 11.873423 10.512009 10.143498 31 H 10.863009 11.436086 10.746554 9.376808 8.965547 32 H 10.740462 11.242670 10.497907 9.135871 8.673248 33 O 4.955039 5.879004 5.830107 4.850778 5.225117 34 H 4.263079 5.131204 5.139069 4.291193 4.762229 35 H 4.584046 4.981676 4.498526 3.454577 3.549231 36 O 5.197103 5.529781 5.067507 4.158017 4.208035 37 H 4.947284 5.081565 4.586702 3.865584 3.929131 16 17 18 19 20 16 H 0.000000 17 N 2.662759 0.000000 18 O 2.421126 1.245245 0.000000 19 O 3.901218 1.245120 2.177642 0.000000 20 H 4.292561 2.661373 3.899707 2.422819 0.000000 21 H 4.954766 4.562416 5.650343 4.745178 2.441652 22 H 4.660266 6.190942 6.705565 7.038015 5.537865 23 H 6.148948 6.426440 7.387976 6.771995 4.534133 24 C 8.280624 8.935030 9.816462 9.346129 7.121959 25 C 9.479348 10.274463 11.120594 10.714721 8.502715 26 H 10.387234 11.023495 11.922715 11.379900 9.102905 27 H 8.367380 8.696703 9.669262 8.972107 6.657241 28 H 6.742749 8.301895 8.833004 9.098215 7.400409 29 H 9.095288 10.680232 11.220003 11.445431 9.628194 30 H 12.545610 13.925354 14.570526 14.567554 12.533851 31 H 11.388292 12.857019 13.460865 13.547510 11.584265 32 H 11.094530 12.652313 13.207368 13.384384 11.500130 33 O 6.776660 7.162922 8.064594 7.524453 5.410284 34 H 6.074565 6.365862 7.255183 6.729441 4.728836 35 H 5.238399 6.275466 6.899375 6.953239 5.371103 36 O 5.719589 6.726035 7.297255 7.382241 5.925056 37 H 5.133628 6.173645 6.646555 6.877993 5.697688 21 22 23 24 25 21 H 0.000000 22 H 3.826514 0.000000 23 H 2.107386 3.071705 0.000000 24 C 4.699575 4.108287 2.598366 0.000000 25 C 6.082610 5.090155 3.980312 1.383104 0.000000 26 H 6.706060 6.108808 4.656520 2.151301 1.083247 27 H 4.279839 4.612501 2.328633 1.084206 2.133028 28 H 5.328920 2.148736 3.817287 3.385407 3.856021 29 H 7.391604 4.516184 5.530556 3.857540 3.401816 30 H 10.148511 7.929210 8.068645 5.622171 4.358806 31 H 9.232661 6.765958 7.234001 5.041208 4.028278 32 H 9.208634 6.579866 7.210628 5.029425 4.018588 33 O 3.267197 3.585517 2.331221 3.391567 4.496692 34 H 2.853410 3.527913 2.589305 4.197137 5.373753 35 H 3.766886 2.576348 3.005636 3.975096 4.959543 36 O 4.506825 3.465300 3.799075 4.500867 5.341882 37 H 4.664359 3.765220 4.368562 5.390702 6.283820 26 27 28 29 30 26 H 0.000000 27 H 2.468781 0.000000 28 H 4.939125 4.288791 0.000000 29 H 4.293407 4.941727 2.428040 0.000000 30 H 4.427091 6.491551 5.941392 3.624518 0.000000 31 H 4.460577 6.029542 4.654620 2.338289 1.780098 32 H 4.452190 6.018210 4.649499 2.344715 1.780269 33 O 5.230567 3.432176 3.769259 5.433633 8.085518 34 H 6.130483 4.180156 4.168452 6.094700 8.942701 35 H 5.741818 4.159709 3.776272 5.449953 8.197384 36 O 6.029167 4.648532 4.493369 5.893611 8.390919 37 H 6.983224 5.495672 5.100155 6.656972 9.276540 31 32 33 34 35 31 H 0.000000 32 H 1.786630 0.000000 33 O 6.897282 7.421910 0.000000 34 H 7.701170 8.179529 0.965218 0.000000 35 H 7.539876 6.862256 4.879173 4.959767 0.000000 36 O 7.908724 7.031920 5.792289 5.903662 0.972503 37 H 8.748491 7.856876 6.323032 6.300415 1.532428 36 37 36 O 0.000000 37 H 0.964388 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.991824 -0.904492 -0.665713 2 8 0 -6.301940 -0.071341 0.267203 3 6 0 -4.951078 0.056631 0.147519 4 6 0 -4.181083 -0.563598 -0.839889 5 6 0 -2.804959 -0.367723 -0.866326 6 6 0 -2.157166 0.441136 0.073147 7 6 0 -0.707842 0.653594 0.096298 8 6 0 0.207249 -0.211974 -0.472375 9 6 0 1.625373 -0.127784 -0.328286 10 6 0 2.285556 0.882104 0.425750 11 6 0 3.654099 0.916205 0.541749 12 6 0 4.436379 -0.057641 -0.098294 13 6 0 3.822300 -1.064653 -0.858527 14 6 0 2.453332 -1.091775 -0.967210 15 1 0 1.984790 -1.871422 -1.556525 16 1 0 4.432546 -1.807473 -1.351739 17 7 0 5.854290 -0.020845 0.018258 18 8 0 6.529633 -0.893530 -0.558776 19 8 0 6.382807 0.882151 0.693232 20 1 0 4.138934 1.691619 1.117315 21 1 0 1.705817 1.651745 0.917284 22 1 0 -0.149122 -0.978999 -1.151679 23 1 0 -0.373034 1.307425 0.887317 24 6 0 -2.954849 1.062549 1.047867 25 6 0 -4.324452 0.875127 1.092984 26 1 0 -4.927864 1.354912 1.853986 27 1 0 -2.484638 1.702611 1.785921 28 1 0 -2.235743 -0.853412 -1.648976 29 1 0 -4.638964 -1.194375 -1.588545 30 1 0 -8.039754 -0.865474 -0.378761 31 1 0 -6.879028 -0.530928 -1.686256 32 1 0 -6.636412 -1.936228 -0.610005 33 8 0 -0.743988 2.555264 -1.046561 34 1 0 0.178959 2.529204 -1.327871 35 1 0 -0.061763 -1.648391 1.334654 36 8 0 -0.137836 -2.301248 2.051419 37 1 0 0.709633 -2.761509 2.051769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8983406 0.0964393 0.0938860 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.2138536655 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.11D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.49D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999913 -0.013188 0.000431 0.000764 Ang= -1.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27036012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2501 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2510 448. Error on total polarization charges = 0.02510 SCF Done: E(RB3LYP) = -1012.42265284 A.U. after 15 cycles NFock= 15 Conv=0.81D-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 -0.000065273 -0.000037456 -0.000060201 2 8 -0.000019939 0.000016473 0.000077649 3 6 0.000052256 0.000017913 -0.000051908 4 6 -0.000021030 0.000011048 0.000011447 5 6 0.000064018 0.000027598 -0.000003766 6 6 0.000101352 0.000064496 0.000018614 7 6 -0.000018016 0.000030348 0.000031815 8 6 -0.000239678 -0.000043821 0.000037360 9 6 0.000153307 0.000015341 -0.000004847 10 6 0.000056940 0.000021871 0.000009572 11 6 0.000022290 -0.000015425 -0.000010135 12 6 0.000020163 -0.000064907 0.000021748 13 6 -0.000113834 -0.000038238 -0.000010032 14 6 0.000007141 0.000004737 -0.000027595 15 1 -0.000006864 -0.000001080 -0.000000825 16 1 -0.000025871 0.000014564 0.000017404 17 7 -0.000235914 -0.000041839 -0.000192928 18 8 0.000194116 0.000343826 0.000211317 19 8 0.000097654 -0.000254258 -0.000028636 20 1 0.000017336 0.000007405 0.000010653 21 1 0.000024545 -0.000034708 0.000005086 22 1 -0.000018392 -0.000015277 -0.000040417 23 1 -0.000065380 -0.000005995 -0.000026498 24 6 -0.000021525 -0.000045444 0.000043245 25 6 0.000029248 0.000017376 -0.000000840 26 1 -0.000000057 0.000004595 -0.000002435 27 1 -0.000025875 -0.000008029 -0.000009239 28 1 0.000037198 -0.000043723 0.000018216 29 1 0.000006896 0.000006201 -0.000004102 30 1 0.000002734 0.000015264 -0.000003822 31 1 0.000002655 0.000006601 -0.000007480 32 1 -0.000003007 0.000006114 0.000001546 33 8 -0.000219539 -0.000010650 0.000053255 34 1 0.000235222 -0.000007731 -0.000047063 35 1 0.000047863 -0.000040492 0.000156534 36 8 -0.000176490 0.000071546 -0.000217965 37 1 0.000103750 0.000005757 0.000025273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343826 RMS 0.000083711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450964 RMS 0.000075096 Search for a saddle point. Step number 112 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 62 87 89 90 92 93 96 97 99 110 111 112 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04877 0.00014 0.00044 0.00211 0.00310 Eigenvalues --- 0.00402 0.00523 0.00616 0.00792 0.00894 Eigenvalues --- 0.01209 0.01259 0.01418 0.01490 0.01541 Eigenvalues --- 0.01700 0.01715 0.01718 0.01760 0.01889 Eigenvalues --- 0.01917 0.02109 0.02141 0.02219 0.02335 Eigenvalues --- 0.02377 0.02507 0.02623 0.02682 0.02711 Eigenvalues --- 0.02728 0.02870 0.03695 0.04102 0.04692 Eigenvalues --- 0.06333 0.07339 0.08412 0.08495 0.08687 Eigenvalues --- 0.10259 0.10437 0.10473 0.10815 0.11109 Eigenvalues --- 0.11256 0.11570 0.11799 0.11915 0.12598 Eigenvalues --- 0.12846 0.14086 0.14819 0.15491 0.15652 Eigenvalues --- 0.16317 0.16762 0.17100 0.17366 0.18035 Eigenvalues --- 0.18844 0.19336 0.19407 0.19845 0.22309 Eigenvalues --- 0.23240 0.23969 0.25866 0.27796 0.27953 Eigenvalues --- 0.29293 0.30233 0.30675 0.32114 0.33048 Eigenvalues --- 0.33278 0.33483 0.33808 0.33880 0.34197 Eigenvalues --- 0.34659 0.34703 0.34812 0.35192 0.35316 Eigenvalues --- 0.35752 0.35867 0.36029 0.36663 0.37688 Eigenvalues --- 0.39080 0.39322 0.41215 0.41724 0.42710 Eigenvalues --- 0.43031 0.43108 0.43478 0.43855 0.45007 Eigenvalues --- 0.45845 0.47734 0.48220 0.48777 0.55095 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D23 1 0.84952 -0.18537 -0.17551 -0.14534 -0.14128 D32 D36 D37 D26 R14 1 -0.13079 0.12115 0.11690 -0.11497 -0.11206 RFO step: Lambda0=1.250992747D-10 Lambda=-4.11306221D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02825784 RMS(Int)= 0.00552434 Iteration 2 RMS(Cart)= 0.00549693 RMS(Int)= 0.00013313 Iteration 3 RMS(Cart)= 0.00013080 RMS(Int)= 0.00000091 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69934 0.00008 0.00000 0.00055 0.00055 2.69989 R2 2.05453 -0.00000 0.00000 -0.00004 -0.00004 2.05449 R3 2.06472 0.00000 0.00000 -0.00001 -0.00001 2.06471 R4 2.06482 0.00000 0.00000 -0.00001 -0.00001 2.06482 R5 2.57414 0.00008 0.00000 0.00027 0.00027 2.57441 R6 2.64059 0.00001 0.00000 -0.00020 -0.00020 2.64038 R7 2.64325 0.00001 0.00000 0.00018 0.00018 2.64343 R8 2.62718 0.00003 0.00000 0.00026 0.00026 2.62744 R9 2.04232 -0.00000 0.00000 -0.00001 -0.00001 2.04231 R10 2.64325 -0.00004 0.00000 -0.00011 -0.00011 2.64314 R11 2.04618 0.00003 0.00000 0.00001 0.00001 2.04620 R12 2.76844 -0.00014 0.00000 -0.00061 -0.00061 2.76784 R13 2.65406 0.00000 0.00000 0.00007 0.00007 2.65413 R14 2.61164 -0.00001 0.00000 -0.00067 -0.00067 2.61098 R15 2.03994 -0.00004 0.00000 -0.00013 -0.00013 2.03981 R16 4.19323 -0.00002 0.00000 0.00084 0.00084 4.19407 R17 2.69836 0.00021 0.00000 0.00048 0.00048 2.69884 R18 2.04997 0.00004 0.00000 0.00007 0.00007 2.05003 R19 4.39174 -0.00005 0.00000 -0.00930 -0.00930 4.38244 R20 2.68865 0.00001 0.00000 -0.00000 -0.00000 2.68865 R21 2.68781 0.00001 0.00000 0.00011 0.00011 2.68792 R22 2.59625 -0.00003 0.00000 -0.00007 -0.00007 2.59617 R23 2.04409 -0.00004 0.00000 -0.00003 -0.00003 2.04407 R24 2.65235 -0.00003 0.00000 -0.00013 -0.00013 2.65222 R25 2.04196 0.00002 0.00000 0.00005 0.00005 2.04201 R26 2.65176 0.00007 0.00000 0.00009 0.00009 2.65186 R27 2.68940 0.00006 0.00000 0.00010 0.00010 2.68950 R28 2.59562 0.00000 0.00000 -0.00002 -0.00002 2.59560 R29 2.04181 -0.00003 0.00000 -0.00006 -0.00006 2.04176 R30 2.04813 0.00000 0.00000 -0.00002 -0.00002 2.04811 R31 2.35317 -0.00024 0.00000 -0.00066 -0.00066 2.35251 R32 2.35294 -0.00017 0.00000 -0.00032 -0.00032 2.35261 R33 2.61369 -0.00002 0.00000 -0.00023 -0.00023 2.61346 R34 2.04885 -0.00002 0.00000 -0.00016 -0.00016 2.04869 R35 2.04704 0.00000 0.00000 0.00001 0.00001 2.04705 R36 1.82400 0.00024 0.00000 0.00122 0.00122 1.82521 R37 1.83776 -0.00020 0.00000 -0.00047 -0.00047 1.83729 R38 1.82243 0.00009 0.00000 0.00032 0.00032 1.82275 A1 1.84648 -0.00001 0.00000 -0.00033 -0.00033 1.84616 A2 1.93987 0.00000 0.00000 -0.00014 -0.00014 1.93974 A3 1.93944 -0.00000 0.00000 -0.00002 -0.00002 1.93942 A4 1.91109 0.00000 0.00000 0.00019 0.00019 1.91127 A5 1.91129 0.00000 0.00000 0.00011 0.00011 1.91140 A6 1.91440 0.00001 0.00000 0.00018 0.00018 1.91458 A7 2.06731 0.00007 0.00000 0.00034 0.00034 2.06765 A8 2.17348 0.00004 0.00000 0.00027 0.00027 2.17375 A9 2.02623 -0.00003 0.00000 -0.00014 -0.00014 2.02610 A10 2.08347 -0.00001 0.00000 -0.00013 -0.00013 2.08334 A11 2.09018 0.00000 0.00000 -0.00001 -0.00001 2.09017 A12 2.11192 0.00001 0.00000 0.00014 0.00014 2.11206 A13 2.08108 -0.00001 0.00000 -0.00013 -0.00013 2.08095 A14 2.12601 -0.00000 0.00000 0.00015 0.00015 2.12615 A15 2.06111 0.00002 0.00000 -0.00034 -0.00034 2.06076 A16 2.09601 -0.00001 0.00000 0.00021 0.00021 2.09622 A17 2.15633 -0.00014 0.00000 -0.00041 -0.00041 2.15592 A18 2.04762 0.00001 0.00000 -0.00022 -0.00022 2.04740 A19 2.07916 0.00013 0.00000 0.00063 0.00063 2.07980 A20 2.16244 -0.00013 0.00000 0.00002 0.00002 2.16246 A21 1.98915 0.00001 0.00000 -0.00053 -0.00053 1.98861 A22 1.67100 0.00008 0.00000 -0.00491 -0.00491 1.66608 A23 2.06633 0.00011 0.00000 0.00098 0.00098 2.06731 A24 1.91305 -0.00002 0.00000 0.00131 0.00131 1.91435 A25 1.43375 -0.00002 0.00000 0.00267 0.00267 1.43642 A26 2.18848 0.00010 0.00000 0.00091 0.00091 2.18940 A27 2.07486 -0.00004 0.00000 -0.00027 -0.00028 2.07459 A28 1.56131 -0.00009 0.00000 -0.00188 -0.00188 1.55943 A29 2.01655 -0.00006 0.00000 -0.00100 -0.00101 2.01555 A30 1.64380 0.00008 0.00000 0.00277 0.00277 1.64658 A31 1.58265 0.00002 0.00000 0.00345 0.00345 1.58611 A32 2.16056 0.00009 0.00000 0.00099 0.00099 2.16155 A33 2.08614 -0.00006 0.00000 -0.00075 -0.00075 2.08539 A34 2.03648 -0.00003 0.00000 -0.00024 -0.00024 2.03624 A35 2.12301 0.00001 0.00000 0.00006 0.00006 2.12307 A36 2.09114 -0.00000 0.00000 0.00047 0.00047 2.09161 A37 2.06900 -0.00001 0.00000 -0.00052 -0.00052 2.06848 A38 2.09378 0.00004 0.00000 0.00018 0.00018 2.09396 A39 2.10567 -0.00001 0.00000 0.00002 0.00002 2.10569 A40 2.08371 -0.00003 0.00000 -0.00020 -0.00020 2.08352 A41 2.09562 -0.00004 0.00000 -0.00014 -0.00014 2.09549 A42 2.09440 -0.00026 0.00000 -0.00154 -0.00154 2.09286 A43 2.09314 0.00030 0.00000 0.00168 0.00168 2.09482 A44 2.08655 -0.00000 0.00000 -0.00006 -0.00006 2.08649 A45 2.08691 0.00001 0.00000 0.00013 0.00013 2.08704 A46 2.10972 -0.00001 0.00000 -0.00007 -0.00007 2.10965 A47 2.13087 0.00002 0.00000 0.00020 0.00020 2.13107 A48 2.07162 -0.00001 0.00000 -0.00016 -0.00016 2.07145 A49 2.08070 -0.00000 0.00000 -0.00004 -0.00004 2.08066 A50 2.07632 0.00044 0.00000 0.00207 0.00207 2.07839 A51 2.07836 0.00001 0.00000 -0.00005 -0.00005 2.07831 A52 2.12851 -0.00045 0.00000 -0.00202 -0.00202 2.12648 A53 2.12363 -0.00000 0.00000 0.00014 0.00014 2.12376 A54 2.07982 0.00002 0.00000 0.00013 0.00013 2.07994 A55 2.07973 -0.00002 0.00000 -0.00026 -0.00026 2.07948 A56 2.09539 0.00001 0.00000 0.00010 0.00010 2.09549 A57 2.07657 -0.00000 0.00000 -0.00004 -0.00004 2.07653 A58 2.11122 -0.00001 0.00000 -0.00005 -0.00005 2.11117 A59 1.68242 -0.00001 0.00000 0.00694 0.00694 1.68936 A60 1.82546 -0.00002 0.00000 -0.00007 -0.00007 1.82539 A61 3.17226 -0.00013 0.00000 -0.01907 -0.01907 3.15319 A62 3.07006 -0.00003 0.00000 -0.00536 -0.00536 3.06470 D1 3.13286 0.00001 0.00000 0.00684 0.00684 3.13970 D2 -1.07736 0.00001 0.00000 0.00679 0.00679 -1.07057 D3 1.05989 0.00001 0.00000 0.00691 0.00691 1.06680 D4 0.01146 -0.00003 0.00000 -0.00820 -0.00820 0.00326 D5 -3.13283 -0.00002 0.00000 -0.00706 -0.00706 -3.13989 D6 -3.13733 0.00000 0.00000 -0.00002 -0.00002 -3.13735 D7 0.00664 -0.00000 0.00000 -0.00056 -0.00056 0.00608 D8 0.00704 -0.00001 0.00000 -0.00119 -0.00119 0.00585 D9 -3.13218 -0.00001 0.00000 -0.00173 -0.00173 -3.13391 D10 3.14150 -0.00000 0.00000 0.00006 0.00006 3.14156 D11 -0.00030 -0.00000 0.00000 -0.00034 -0.00034 -0.00064 D12 -0.00264 0.00001 0.00000 0.00113 0.00113 -0.00150 D13 3.13875 0.00000 0.00000 0.00073 0.00073 3.13948 D14 -0.00157 -0.00001 0.00000 -0.00011 -0.00011 -0.00169 D15 -3.13132 -0.00002 0.00000 -0.00173 -0.00173 -3.13305 D16 3.13769 -0.00000 0.00000 0.00042 0.00042 3.13811 D17 0.00794 -0.00002 0.00000 -0.00119 -0.00119 0.00675 D18 3.12067 0.00001 0.00000 0.00187 0.00187 3.12254 D19 -0.00805 0.00002 0.00000 0.00142 0.00142 -0.00663 D20 -0.03300 0.00002 0.00000 0.00351 0.00351 -0.02949 D21 3.12146 0.00003 0.00000 0.00307 0.00307 3.12453 D22 -0.38884 0.00003 0.00000 0.01233 0.01233 -0.37651 D23 3.14073 0.00002 0.00000 0.01078 0.01078 -3.13168 D24 1.67570 0.00000 0.00000 0.01002 0.01002 1.68572 D25 2.73966 0.00002 0.00000 0.01278 0.01278 2.75244 D26 -0.01395 0.00000 0.00000 0.01123 0.01123 -0.00273 D27 -1.47899 -0.00001 0.00000 0.01047 0.01047 -1.46851 D28 0.01258 -0.00002 0.00000 -0.00148 -0.00148 0.01110 D29 -3.13294 -0.00001 0.00000 -0.00045 -0.00045 -3.13339 D30 -3.11673 -0.00001 0.00000 -0.00190 -0.00190 -3.11863 D31 0.02093 0.00001 0.00000 -0.00087 -0.00087 0.02006 D32 -2.99770 -0.00001 0.00000 -0.00023 -0.00023 -2.99793 D33 0.23504 0.00001 0.00000 0.00479 0.00479 0.23983 D34 -1.34407 0.00004 0.00000 0.00188 0.00188 -1.34219 D35 -0.25995 -0.00001 0.00000 0.00106 0.00106 -0.25889 D36 2.97278 -0.00000 0.00000 0.00609 0.00609 2.97887 D37 1.39368 0.00003 0.00000 0.00318 0.00318 1.39686 D38 1.33856 -0.00001 0.00000 0.00534 0.00534 1.34390 D39 -1.71189 0.00001 0.00000 0.01037 0.01037 -1.70152 D40 2.99219 0.00004 0.00000 0.00746 0.00746 2.99965 D41 -2.78420 0.00002 0.00000 -0.09161 -0.09161 -2.87581 D42 -0.53074 -0.00009 0.00000 -0.09369 -0.09369 -0.62443 D43 1.51853 0.00002 0.00000 -0.09173 -0.09172 1.42680 D44 -0.00770 0.00000 0.00000 0.00678 0.00678 -0.00092 D45 3.13788 0.00001 0.00000 0.00712 0.00712 -3.13819 D46 3.04545 -0.00001 0.00000 0.00193 0.00194 3.04738 D47 -0.09216 -0.00000 0.00000 0.00228 0.00228 -0.08988 D48 -1.61880 0.00004 0.00000 0.00702 0.00701 -1.61179 D49 1.52678 0.00005 0.00000 0.00736 0.00736 1.53413 D50 -2.68653 -0.00001 0.00000 0.23555 0.23555 -2.45098 D51 -0.49553 0.00009 0.00000 0.23664 0.23664 -0.25889 D52 1.52179 0.00003 0.00000 0.23584 0.23584 1.75763 D53 3.13440 0.00001 0.00000 0.00099 0.00099 3.13540 D54 -0.01615 0.00001 0.00000 0.00205 0.00205 -0.01410 D55 -0.01107 0.00000 0.00000 0.00066 0.00066 -0.01041 D56 3.12156 0.00000 0.00000 0.00172 0.00172 3.12328 D57 -3.13584 -0.00000 0.00000 -0.00101 -0.00101 -3.13684 D58 0.00440 -0.00001 0.00000 -0.00084 -0.00084 0.00356 D59 0.00946 0.00000 0.00000 -0.00069 -0.00069 0.00877 D60 -3.13348 0.00000 0.00000 -0.00053 -0.00053 -3.13401 D61 0.00560 -0.00000 0.00000 -0.00025 -0.00025 0.00536 D62 3.13991 0.00000 0.00000 0.00007 0.00007 3.13998 D63 -3.12714 -0.00000 0.00000 -0.00130 -0.00130 -3.12843 D64 0.00717 -0.00000 0.00000 -0.00098 -0.00098 0.00619 D65 0.00200 -0.00000 0.00000 -0.00017 -0.00017 0.00183 D66 3.13851 0.00000 0.00000 -0.00014 -0.00014 3.13837 D67 -3.13239 -0.00000 0.00000 -0.00049 -0.00049 -3.13288 D68 0.00411 -0.00000 0.00000 -0.00045 -0.00045 0.00366 D69 -0.00361 0.00000 0.00000 0.00015 0.00015 -0.00346 D70 3.13645 0.00000 0.00000 0.00041 0.00041 3.13686 D71 -3.14012 0.00000 0.00000 0.00012 0.00012 -3.14000 D72 -0.00006 0.00000 0.00000 0.00038 0.00038 0.00032 D73 -3.14022 -0.00005 0.00000 0.00357 0.00357 -3.13665 D74 0.00111 0.00007 0.00000 0.00481 0.00481 0.00592 D75 -0.00371 -0.00004 0.00000 0.00360 0.00360 -0.00011 D76 3.13762 0.00007 0.00000 0.00484 0.00484 -3.14073 D77 -0.00237 -0.00000 0.00000 0.00030 0.00030 -0.00206 D78 3.14058 -0.00000 0.00000 0.00014 0.00014 3.14072 D79 3.14078 -0.00000 0.00000 0.00004 0.00004 3.14082 D80 0.00054 -0.00000 0.00000 -0.00013 -0.00013 0.00041 D81 -0.00742 0.00001 0.00000 0.00022 0.00022 -0.00720 D82 3.13439 0.00001 0.00000 0.00063 0.00063 3.13502 D83 3.13810 -0.00001 0.00000 -0.00081 -0.00081 3.13729 D84 -0.00328 -0.00000 0.00000 -0.00039 -0.00039 -0.00367 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.284900 0.001800 NO RMS Displacement 0.032287 0.001200 NO Predicted change in Energy=-2.457554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.080071 -0.922205 -0.267418 2 8 0 -6.358784 0.071349 0.463220 3 6 0 -5.009613 0.151429 0.292226 4 6 0 -4.268341 -0.673277 -0.557851 5 6 0 -2.891129 -0.507301 -0.652227 6 6 0 -2.214162 0.471206 0.083009 7 6 0 -0.763140 0.663546 0.029920 8 6 0 0.128826 -0.309726 -0.377692 9 6 0 1.551265 -0.219818 -0.286961 10 6 0 2.241958 0.905171 0.243723 11 6 0 3.613431 0.940553 0.316064 12 6 0 4.368340 -0.148602 -0.146159 13 6 0 3.723673 -1.272941 -0.684232 14 6 0 2.352015 -1.300072 -0.750681 15 1 0 1.859769 -2.170804 -1.168018 16 1 0 4.312652 -2.105182 -1.041795 17 7 0 5.789188 -0.108890 -0.074196 18 8 0 6.443725 -1.081270 -0.493503 19 8 0 6.342757 0.896904 0.407304 20 1 0 4.121576 1.804039 0.720842 21 1 0 1.684023 1.762548 0.595333 22 1 0 -0.251719 -1.188368 -0.887626 23 1 0 -0.402859 1.456798 0.667180 24 6 0 -2.983355 1.293776 0.922271 25 6 0 -4.353296 1.140007 1.032985 26 1 0 -4.934419 1.777147 1.688565 27 1 0 -2.490463 2.067346 1.500164 28 1 0 -2.344655 -1.155910 -1.325376 29 1 0 -4.749052 -1.440774 -1.147656 30 1 0 -8.121290 -0.804504 0.022393 31 1 0 -6.981517 -0.768205 -1.344607 32 1 0 -6.739920 -1.927232 -0.006435 33 8 0 -0.821637 2.299059 -1.469225 34 1 0 0.114325 2.270567 -1.705975 35 1 0 -0.112560 -1.354693 1.678503 36 8 0 -0.196741 -1.856946 2.506715 37 1 0 0.700929 -2.147647 2.706837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428718 0.000000 3 C 2.398476 1.362320 0.000000 4 C 2.837629 2.442746 1.397231 0.000000 5 C 4.226991 3.688318 2.411201 1.390383 0.000000 6 C 5.073604 4.181189 2.821449 2.437251 1.398690 7 C 6.519710 5.643552 4.285276 3.797236 2.522805 8 C 7.235709 6.552972 5.202404 4.415847 3.038838 9 C 8.659890 7.950876 6.596848 5.843528 4.466647 10 C 9.513190 8.643854 7.290800 6.746704 5.398740 11 C 10.870203 10.011107 8.659109 8.092621 6.733735 12 C 11.475159 10.746670 9.392986 8.662392 7.285922 13 C 10.817469 10.236196 8.902392 8.015476 6.659042 14 C 9.452014 8.901257 7.575492 6.652757 5.303654 15 H 9.071428 8.673684 7.396856 6.337872 5.060071 16 H 11.480123 10.994631 9.683828 8.713094 7.389145 17 N 12.896381 12.161190 10.808151 10.084957 8.708661 18 O 13.526621 12.889845 11.546249 10.720026 9.353830 19 O 13.562327 12.728465 11.377401 10.769976 9.399950 20 H 11.570910 10.625749 9.289426 8.840976 7.510370 21 H 9.206605 8.219754 6.891468 6.534042 5.257437 22 H 6.861624 6.380275 5.081796 4.062920 2.736010 23 H 7.149706 6.118343 4.802787 4.580379 3.433659 24 C 4.807183 3.619196 2.409903 2.776913 2.394041 25 C 3.657741 2.342787 1.398843 2.413706 2.773355 26 H 3.964365 2.537722 2.144382 3.390371 3.856558 27 H 5.755542 4.474726 3.387620 3.860996 3.379665 28 H 4.857783 4.562727 3.380499 2.126640 1.082801 29 H 2.545070 2.733619 2.162467 1.080743 2.137451 30 H 1.087190 2.016897 3.266367 3.898605 5.281858 31 H 1.092596 2.088273 2.722748 2.826539 4.156769 32 H 1.092654 2.088101 2.721028 2.825804 4.152883 33 O 7.140649 6.273518 5.025352 4.641675 3.581332 34 H 8.001411 7.172386 5.893920 5.402978 4.226073 35 H 7.247059 6.521183 5.307663 4.768241 3.724355 36 O 7.479958 6.772368 5.665797 5.231688 4.365797 37 H 8.419730 7.732872 6.612592 6.125814 5.184296 6 7 8 9 10 6 C 0.000000 7 C 1.464676 0.000000 8 C 2.512308 1.381669 0.000000 9 C 3.846145 2.497442 1.428163 0.000000 10 C 4.480085 3.022369 2.515444 1.422773 0.000000 11 C 5.851106 4.394655 3.766560 2.441850 1.373835 12 C 6.615588 5.198334 4.248888 2.821490 2.404983 13 C 6.236072 4.938774 3.734257 2.446681 2.792982 14 C 4.968142 3.764217 2.462210 1.422387 2.421579 15 H 5.014199 4.043297 2.661652 2.162818 3.405981 16 H 7.106494 5.880314 4.600989 3.427773 3.873313 17 N 8.025886 6.598523 5.672050 4.244710 3.703003 18 O 8.814848 7.433523 6.362911 4.972014 4.705772 19 O 8.573636 7.119737 6.378488 4.968648 4.104068 20 H 6.505755 5.063453 4.649391 3.423180 2.137421 21 H 4.138343 2.741552 2.767623 2.173900 1.081673 22 H 2.747271 2.129090 1.084831 2.132989 3.446924 23 H 2.143237 1.079422 2.120155 2.745911 2.734715 24 C 1.404508 2.474436 3.734541 4.931125 5.283497 25 C 2.434264 3.757974 4.917433 6.201227 6.646462 26 H 3.418053 4.625016 5.853282 7.067862 7.372130 27 H 2.152286 2.667567 4.004684 4.975993 5.032405 28 H 2.155942 2.765580 2.780690 4.139175 5.267556 29 H 3.405271 4.658577 5.066143 6.474993 7.504240 30 H 6.043614 7.503172 8.274617 9.695147 10.505660 31 H 5.128538 6.527438 7.190417 8.615551 9.507653 32 H 5.122791 6.514241 7.066387 8.469811 9.421211 33 O 2.773013 2.219406 2.983384 3.656933 3.776603 34 H 3.443837 2.523053 2.902147 3.206309 3.192561 35 H 3.208775 2.685957 2.319087 2.814126 3.565016 36 O 3.919774 3.578854 3.289329 3.679720 4.324081 37 H 4.715996 4.148757 3.635873 3.660931 4.214427 11 12 13 14 15 11 C 0.000000 12 C 1.403494 0.000000 13 C 2.431522 1.403302 0.000000 14 C 2.783795 2.399352 1.373534 0.000000 15 H 3.867606 3.380300 2.124700 1.083814 0.000000 16 H 3.407227 2.152550 1.080451 2.139404 2.457006 17 N 2.446947 1.423224 2.448165 3.700095 4.570370 18 O 3.571236 2.301682 2.733459 4.105618 4.759697 19 O 2.731199 2.301679 3.572013 4.700388 5.655940 20 H 1.080585 2.150672 3.405931 3.864224 4.948024 21 H 2.115723 3.377553 3.874487 3.411393 4.314111 22 H 4.573900 4.793311 3.981490 2.609725 2.345673 23 H 4.064527 5.099330 5.128943 4.147287 4.652627 24 C 6.633992 7.567656 7.358880 6.163846 6.310981 25 C 8.001406 8.894820 8.602824 7.355042 7.376182 26 H 8.697666 9.675538 9.481337 8.277156 8.361063 27 H 6.318962 7.393509 7.385431 6.313113 6.633674 28 H 6.525969 6.889813 6.103226 4.733896 4.328042 29 H 8.817274 9.262804 8.487049 7.113547 6.649050 30 H 11.867399 12.507976 11.875264 10.513484 10.144229 31 H 10.859586 11.429761 10.737409 9.367521 8.953591 32 H 10.748027 11.250621 10.505916 9.143879 8.681201 33 O 4.970174 5.888752 5.833973 4.852022 5.221143 34 H 4.254564 5.136345 5.160213 4.320799 4.802265 35 H 4.583384 4.986232 4.506205 3.460932 3.557921 36 O 5.209834 5.549427 5.088502 4.173355 4.222724 37 H 4.871904 5.058228 4.626169 3.924143 4.044496 16 17 18 19 20 16 H 0.000000 17 N 2.664881 0.000000 18 O 2.427033 1.244893 0.000000 19 O 3.903041 1.244950 2.175964 0.000000 20 H 4.292483 2.659382 3.897693 2.419678 0.000000 21 H 4.954717 4.561023 5.650454 4.742204 2.441135 22 H 4.658090 6.190275 6.707889 7.036499 5.537814 23 H 6.151776 6.429811 7.393557 6.773798 4.538058 24 C 8.285059 8.939684 9.824210 9.348747 7.126079 25 C 9.483386 10.278890 11.128337 10.717094 8.506576 26 H 10.394021 11.029969 11.932901 11.383811 9.107594 27 H 8.375794 8.704438 9.680300 8.977196 6.663013 28 H 6.730622 8.295849 8.827978 9.093258 7.400031 29 H 9.086646 10.676177 11.217639 11.441628 9.628507 30 H 12.546999 13.928195 14.576776 14.568857 12.537149 31 H 11.377059 12.850664 13.455835 13.541715 11.582798 32 H 11.102387 12.660549 13.219734 13.390420 11.507537 33 O 6.777976 7.172680 8.072431 7.537635 5.429254 34 H 6.100349 6.366207 7.264035 6.719096 4.707988 35 H 5.248406 6.281291 6.912109 6.953902 5.368670 36 O 5.743533 6.748937 7.327945 7.399746 5.936331 37 H 5.205631 6.146630 6.660258 6.810826 5.591138 21 22 23 24 25 21 H 0.000000 22 H 3.828076 0.000000 23 H 2.110384 3.071998 0.000000 24 C 4.702239 4.110791 2.598194 0.000000 25 C 6.085089 5.092446 3.979965 1.382982 0.000000 26 H 6.708140 6.112177 4.656274 2.151163 1.083252 27 H 4.282283 4.616621 2.329103 1.084119 2.132689 28 H 5.332613 2.138471 3.816687 3.385383 3.855871 29 H 7.394845 4.511909 5.529824 3.857467 3.401801 30 H 10.151954 7.931307 8.068669 5.622360 4.358922 31 H 9.233615 6.758368 7.230261 5.037440 4.025142 32 H 9.216258 6.589322 7.215522 5.034796 4.022975 33 O 3.290680 3.581230 2.334310 3.376814 4.480744 34 H 2.831616 3.573222 2.561554 4.178208 5.360942 35 H 3.757414 2.575276 3.001921 3.978409 4.962263 36 O 4.504597 3.459995 3.795692 4.494745 5.332031 37 H 4.551323 3.840302 4.286091 5.348086 6.257446 26 27 28 29 30 26 H 0.000000 27 H 2.468326 0.000000 28 H 4.938982 4.288860 0.000000 29 H 4.293428 4.941567 2.427727 0.000000 30 H 4.426872 6.491344 5.942178 3.625720 0.000000 31 H 4.457528 6.025167 4.653082 2.339880 1.780194 32 H 4.455926 6.023652 4.653268 2.345758 1.780318 33 O 5.211430 3.414080 3.778503 5.432710 8.071057 34 H 6.103784 4.135885 4.234641 6.143143 8.959279 35 H 5.749682 4.170921 3.747673 5.430621 8.196655 36 O 6.026740 4.655575 4.448585 5.852449 8.371258 37 H 6.942480 5.422841 5.149550 6.712606 9.318895 31 32 33 34 35 31 H 0.000000 32 H 1.786734 0.000000 33 O 6.882423 7.418043 0.000000 34 H 7.727593 8.215268 0.965861 0.000000 35 H 7.527665 6.862122 4.874514 4.964743 0.000000 36 O 7.877260 7.009568 5.785410 5.905919 0.972255 37 H 8.794148 7.923172 6.287359 6.271971 1.532322 36 37 36 O 0.000000 37 H 0.964555 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.991002 -0.909305 -0.663770 2 8 0 -6.301741 -0.066368 0.261223 3 6 0 -4.950216 0.058087 0.143717 4 6 0 -4.177122 -0.581985 -0.828336 5 6 0 -2.800630 -0.387558 -0.853564 6 6 0 -2.155561 0.439297 0.071925 7 6 0 -0.706648 0.652450 0.094153 8 6 0 0.208794 -0.216388 -0.468072 9 6 0 1.627230 -0.131500 -0.324959 10 6 0 2.288718 0.878300 0.428050 11 6 0 3.657437 0.912675 0.541406 12 6 0 4.438853 -0.060837 -0.100044 13 6 0 3.823539 -1.068137 -0.858984 14 6 0 2.454376 -1.095539 -0.964991 15 1 0 1.984873 -1.875443 -1.553184 16 1 0 4.432872 -1.811061 -1.353101 17 7 0 5.856875 -0.021655 0.015048 18 8 0 6.535242 -0.889715 -0.564650 19 8 0 6.384191 0.879182 0.693526 20 1 0 4.143234 1.688017 1.116306 21 1 0 1.710191 1.647336 0.921919 22 1 0 -0.146747 -0.985295 -1.145738 23 1 0 -0.373127 1.313050 0.879980 24 6 0 -2.956280 1.079063 1.032232 25 6 0 -4.326067 0.893572 1.076008 26 1 0 -4.931745 1.388209 1.825623 27 1 0 -2.488509 1.732969 1.759496 28 1 0 -2.229005 -0.890440 -1.623506 29 1 0 -4.632523 -1.227537 -1.565816 30 1 0 -8.040383 -0.859271 -0.383991 31 1 0 -6.869277 -0.551668 -1.688975 32 1 0 -6.642498 -1.942279 -0.590252 33 8 0 -0.753540 2.543277 -1.067026 34 1 0 0.188072 2.569653 -1.280474 35 1 0 -0.065854 -1.636759 1.344462 36 8 0 -0.162251 -2.288594 2.059373 37 1 0 0.734582 -2.603319 2.223708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8998502 0.0963938 0.0938607 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.2473851931 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.21D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 0.004221 0.000148 0.000056 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26856192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 717. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2507 482. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 717. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2503 445. Error on total polarization charges = 0.02512 SCF Done: E(RB3LYP) = -1012.42265933 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 0.000066024 0.000055828 0.000038952 2 8 0.000005386 0.000000678 -0.000050244 3 6 -0.000028969 -0.000047724 -0.000001259 4 6 -0.000023708 0.000014981 -0.000006375 5 6 0.000011075 0.000008667 -0.000007780 6 6 -0.000116423 0.000000395 -0.000044178 7 6 -0.000021781 0.000042192 0.000071656 8 6 0.000086142 -0.000080953 -0.000093493 9 6 0.000058975 -0.000013356 -0.000063533 10 6 -0.000051252 -0.000015842 0.000012645 11 6 -0.000021921 0.000022174 0.000021574 12 6 0.000009625 0.000020209 -0.000003474 13 6 0.000091267 0.000016607 -0.000003510 14 6 0.000001483 0.000004399 0.000016756 15 1 0.000004300 -0.000001182 0.000006206 16 1 0.000021134 -0.000020399 -0.000010325 17 7 0.000156351 0.000021390 0.000070957 18 8 -0.000188064 -0.000275777 -0.000132167 19 8 -0.000035901 0.000214630 0.000077301 20 1 -0.000013276 -0.000015511 -0.000005767 21 1 -0.000023347 0.000004143 0.000007514 22 1 0.000020588 -0.000017109 0.000059043 23 1 0.000040525 0.000065352 0.000022201 24 6 -0.000024001 -0.000058127 0.000039144 25 6 -0.000000226 0.000006579 0.000008358 26 1 -0.000001087 0.000001765 -0.000001410 27 1 0.000019332 0.000005953 0.000007613 28 1 -0.000014834 0.000011289 -0.000005259 29 1 -0.000010936 0.000001405 -0.000004872 30 1 -0.000006608 -0.000009245 -0.000005611 31 1 0.000000302 0.000007056 0.000002992 32 1 0.000005281 0.000005729 -0.000010354 33 8 0.000320911 0.000029761 0.000022326 34 1 -0.000303670 -0.000015401 -0.000023053 35 1 -0.000045117 0.000122108 -0.000118319 36 8 0.000087481 -0.000123415 0.000096165 37 1 -0.000075062 0.000010750 0.000009578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320911 RMS 0.000072353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394205 RMS 0.000063213 Search for a saddle point. Step number 113 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 62 87 88 90 91 92 93 95 97 98 99 110 112 113 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04866 0.00008 0.00063 0.00207 0.00316 Eigenvalues --- 0.00390 0.00523 0.00608 0.00810 0.00893 Eigenvalues --- 0.01204 0.01253 0.01419 0.01488 0.01539 Eigenvalues --- 0.01693 0.01711 0.01718 0.01754 0.01862 Eigenvalues --- 0.01917 0.02108 0.02129 0.02218 0.02335 Eigenvalues --- 0.02365 0.02502 0.02621 0.02682 0.02711 Eigenvalues --- 0.02727 0.02867 0.03604 0.04004 0.04678 Eigenvalues --- 0.06290 0.07338 0.08412 0.08495 0.08660 Eigenvalues --- 0.10262 0.10437 0.10477 0.10815 0.11109 Eigenvalues --- 0.11255 0.11570 0.11800 0.11914 0.12598 Eigenvalues --- 0.12842 0.14087 0.14813 0.15487 0.15651 Eigenvalues --- 0.16318 0.16762 0.17100 0.17367 0.18036 Eigenvalues --- 0.18844 0.19337 0.19407 0.19845 0.22311 Eigenvalues --- 0.23223 0.23970 0.25826 0.27801 0.27956 Eigenvalues --- 0.29267 0.30238 0.30687 0.32107 0.33048 Eigenvalues --- 0.33275 0.33483 0.33806 0.33881 0.34201 Eigenvalues --- 0.34660 0.34703 0.34811 0.35193 0.35316 Eigenvalues --- 0.35755 0.35868 0.36029 0.36666 0.37686 Eigenvalues --- 0.39081 0.39317 0.41214 0.41729 0.42719 Eigenvalues --- 0.43032 0.43109 0.43478 0.43864 0.45006 Eigenvalues --- 0.45848 0.47740 0.48220 0.48777 0.55097 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D23 1 -0.84938 0.18591 0.17537 0.14759 0.14489 D32 D36 D26 D37 R14 1 0.13184 -0.11946 0.11865 -0.11543 0.11202 RFO step: Lambda0=3.158727654D-10 Lambda=-2.35670979D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02119543 RMS(Int)= 0.00132601 Iteration 2 RMS(Cart)= 0.00136230 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69989 -0.00008 0.00000 -0.00071 -0.00071 2.69917 R2 2.05449 0.00000 0.00000 0.00003 0.00003 2.05452 R3 2.06471 -0.00001 0.00000 0.00003 0.00003 2.06473 R4 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06481 R5 2.57441 -0.00007 0.00000 -0.00015 -0.00015 2.57427 R6 2.64038 -0.00003 0.00000 0.00008 0.00008 2.64046 R7 2.64343 -0.00000 0.00000 -0.00009 -0.00009 2.64334 R8 2.62744 0.00000 0.00000 -0.00013 -0.00013 2.62732 R9 2.04231 0.00001 0.00000 0.00001 0.00001 2.04231 R10 2.64314 0.00001 0.00000 0.00006 0.00006 2.64320 R11 2.04620 -0.00001 0.00000 -0.00002 -0.00002 2.04618 R12 2.76784 0.00012 0.00000 0.00056 0.00056 2.76839 R13 2.65413 -0.00000 0.00000 -0.00000 -0.00000 2.65413 R14 2.61098 0.00014 0.00000 0.00059 0.00059 2.61156 R15 2.03981 0.00007 0.00000 0.00013 0.00013 2.03995 R16 4.19407 0.00001 0.00000 0.00165 0.00165 4.19572 R17 2.69884 0.00001 0.00000 0.00031 0.00031 2.69914 R18 2.05003 -0.00002 0.00000 -0.00011 -0.00011 2.04992 R19 4.38244 -0.00001 0.00000 0.00439 0.00439 4.38683 R20 2.68865 -0.00002 0.00000 -0.00005 -0.00005 2.68860 R21 2.68792 -0.00001 0.00000 -0.00016 -0.00016 2.68776 R22 2.59617 0.00003 0.00000 0.00010 0.00010 2.59628 R23 2.04407 0.00002 0.00000 -0.00000 -0.00000 2.04406 R24 2.65222 0.00004 0.00000 0.00011 0.00011 2.65233 R25 2.04201 -0.00002 0.00000 -0.00005 -0.00005 2.04196 R26 2.65186 -0.00005 0.00000 -0.00014 -0.00014 2.65172 R27 2.68950 -0.00007 0.00000 0.00006 0.00006 2.68956 R28 2.59560 -0.00001 0.00000 0.00006 0.00006 2.59567 R29 2.04176 0.00003 0.00000 0.00006 0.00006 2.04182 R30 2.04811 -0.00000 0.00000 -0.00001 -0.00001 2.04810 R31 2.35251 0.00016 0.00000 0.00053 0.00053 2.35303 R32 2.35261 0.00019 0.00000 0.00022 0.00022 2.35284 R33 2.61346 -0.00001 0.00000 0.00009 0.00009 2.61354 R34 2.04869 0.00002 0.00000 0.00012 0.00012 2.04880 R35 2.04705 0.00000 0.00000 -0.00001 -0.00001 2.04704 R36 1.82521 -0.00029 0.00000 -0.00110 -0.00110 1.82411 R37 1.83729 0.00015 0.00000 0.00048 0.00048 1.83777 R38 1.82275 -0.00007 0.00000 -0.00030 -0.00030 1.82244 A1 1.84616 0.00002 0.00000 0.00034 0.00034 1.84649 A2 1.93974 -0.00001 0.00000 0.00014 0.00014 1.93988 A3 1.93942 -0.00001 0.00000 -0.00002 -0.00002 1.93940 A4 1.91127 -0.00000 0.00000 -0.00020 -0.00020 1.91108 A5 1.91140 -0.00000 0.00000 -0.00008 -0.00008 1.91132 A6 1.91458 -0.00000 0.00000 -0.00017 -0.00017 1.91441 A7 2.06765 -0.00011 0.00000 -0.00034 -0.00034 2.06732 A8 2.17375 -0.00003 0.00000 -0.00011 -0.00011 2.17364 A9 2.02610 0.00001 0.00000 0.00005 0.00005 2.02614 A10 2.08334 0.00002 0.00000 0.00007 0.00007 2.08340 A11 2.09017 -0.00001 0.00000 0.00002 0.00002 2.09020 A12 2.11206 -0.00000 0.00000 -0.00006 -0.00006 2.11200 A13 2.08095 0.00001 0.00000 0.00004 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A51 2.07831 0.00004 0.00000 0.00012 0.00012 2.07843 A52 2.12648 0.00036 0.00000 0.00204 0.00204 2.12852 A53 2.12376 0.00001 0.00000 -0.00002 -0.00002 2.12374 A54 2.07994 -0.00002 0.00000 -0.00018 -0.00018 2.07977 A55 2.07948 0.00001 0.00000 0.00020 0.00020 2.07967 A56 2.09549 -0.00001 0.00000 -0.00007 -0.00007 2.09542 A57 2.07653 0.00001 0.00000 0.00002 0.00002 2.07656 A58 2.11117 0.00001 0.00000 0.00004 0.00004 2.11121 A59 1.68936 0.00009 0.00000 -0.00437 -0.00437 1.68499 A60 1.82539 0.00005 0.00000 0.00022 0.00022 1.82560 A61 3.15319 -0.00000 0.00000 0.00787 0.00787 3.16105 A62 3.06470 -0.00005 0.00000 -0.01039 -0.01039 3.05431 D1 3.13970 -0.00001 0.00000 -0.01051 -0.01051 3.12919 D2 -1.07057 -0.00000 0.00000 -0.01047 -0.01047 -1.08104 D3 1.06680 -0.00002 0.00000 -0.01060 -0.01060 1.05620 D4 0.00326 0.00001 0.00000 0.01205 0.01205 0.01531 D5 -3.13989 0.00001 0.00000 0.01065 0.01065 -3.12924 D6 -3.13735 -0.00000 0.00000 -0.00080 -0.00080 -3.13814 D7 0.00608 -0.00000 0.00000 -0.00035 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2.74411 D26 -0.00273 -0.00004 0.00000 -0.00811 -0.00811 -0.01084 D27 -1.46851 -0.00002 0.00000 -0.00579 -0.00579 -1.47430 D28 0.01110 -0.00001 0.00000 0.00065 0.00065 0.01175 D29 -3.13339 -0.00000 0.00000 0.00007 0.00007 -3.13332 D30 -3.11863 -0.00000 0.00000 0.00112 0.00112 -3.11751 D31 0.02006 0.00000 0.00000 0.00055 0.00055 0.02061 D32 -2.99793 0.00001 0.00000 0.00116 0.00116 -2.99677 D33 0.23983 -0.00003 0.00000 -0.00404 -0.00404 0.23579 D34 -1.34219 0.00001 0.00000 -0.00214 -0.00214 -1.34433 D35 -0.25889 0.00001 0.00000 0.00125 0.00125 -0.25764 D36 2.97887 -0.00003 0.00000 -0.00395 -0.00395 2.97492 D37 1.39686 0.00001 0.00000 -0.00205 -0.00205 1.39480 D38 1.34390 0.00001 0.00000 -0.00373 -0.00373 1.34017 D39 -1.70152 -0.00003 0.00000 -0.00893 -0.00893 -1.71045 D40 2.99965 0.00002 0.00000 -0.00704 -0.00704 2.99261 D41 -2.87581 0.00006 0.00000 0.08869 0.08869 -2.78712 D42 -0.62443 0.00008 0.00000 0.09035 0.09035 -0.53408 D43 1.42680 0.00003 0.00000 0.08840 0.08840 1.51521 D44 -0.00092 -0.00003 0.00000 -0.00442 -0.00442 -0.00535 D45 -3.13819 -0.00005 0.00000 -0.00512 -0.00512 3.13988 D46 3.04738 0.00001 0.00000 0.00061 0.00062 3.04800 D47 -0.08988 -0.00001 0.00000 -0.00008 -0.00008 -0.08997 D48 -1.61179 0.00002 0.00000 -0.00130 -0.00130 -1.61309 D49 1.53413 0.00001 0.00000 -0.00200 -0.00200 1.53214 D50 -2.45098 0.00005 0.00000 0.13894 0.13894 -2.31204 D51 -0.25889 -0.00002 0.00000 0.13832 0.13831 -0.12058 D52 1.75763 -0.00001 0.00000 0.13852 0.13853 1.89616 D53 3.13540 -0.00001 0.00000 -0.00117 -0.00117 3.13423 D54 -0.01410 -0.00001 0.00000 -0.00198 -0.00198 -0.01608 D55 -0.01041 0.00000 0.00000 -0.00049 -0.00049 -0.01090 D56 3.12328 0.00001 0.00000 -0.00130 -0.00130 3.12198 D57 -3.13684 0.00001 0.00000 0.00100 0.00100 -3.13584 D58 0.00356 0.00001 0.00000 0.00058 0.00058 0.00414 D59 0.00877 -0.00000 0.00000 0.00036 0.00036 0.00913 D60 -3.13401 -0.00001 0.00000 -0.00007 -0.00007 -3.13408 D61 0.00536 -0.00001 0.00000 0.00028 0.00028 0.00564 D62 3.13998 -0.00000 0.00000 0.00002 0.00002 3.14001 D63 -3.12843 -0.00001 0.00000 0.00109 0.00109 -3.12734 D64 0.00619 -0.00000 0.00000 0.00083 0.00083 0.00702 D65 0.00183 0.00001 0.00000 0.00008 0.00008 0.00191 D66 3.13837 0.00001 0.00000 0.00038 0.00038 3.13875 D67 -3.13288 0.00000 0.00000 0.00033 0.00033 -3.13255 D68 0.00366 0.00000 0.00000 0.00063 0.00063 0.00429 D69 -0.00346 -0.00000 0.00000 -0.00020 -0.00020 -0.00367 D70 3.13686 0.00000 0.00000 -0.00009 -0.00009 3.13677 D71 -3.14000 -0.00001 0.00000 -0.00052 -0.00052 -3.14052 D72 0.00032 -0.00000 0.00000 -0.00041 -0.00041 -0.00008 D73 -3.13665 -0.00000 0.00000 -0.00214 -0.00214 -3.13879 D74 0.00592 -0.00003 0.00000 -0.00242 -0.00242 0.00350 D75 -0.00011 0.00000 0.00000 -0.00182 -0.00182 -0.00193 D76 -3.14073 -0.00002 0.00000 -0.00211 -0.00211 3.14035 D77 -0.00206 0.00000 0.00000 -0.00002 -0.00002 -0.00209 D78 3.14072 0.00001 0.00000 0.00041 0.00041 3.14113 D79 3.14082 -0.00000 0.00000 -0.00014 -0.00014 3.14068 D80 0.00041 0.00000 0.00000 0.00029 0.00029 0.00071 D81 -0.00720 0.00000 0.00000 -0.00018 -0.00018 -0.00738 D82 3.13502 0.00001 0.00000 -0.00037 -0.00037 3.13465 D83 3.13729 -0.00000 0.00000 0.00040 0.00040 3.13769 D84 -0.00367 0.00000 0.00000 0.00020 0.00020 -0.00347 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.180251 0.001800 NO RMS Displacement 0.021060 0.001200 NO Predicted change in Energy=-1.276140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.079871 -0.922779 -0.267495 2 8 0 -6.359011 0.069250 0.464898 3 6 0 -5.010100 0.150352 0.292945 4 6 0 -4.271154 -0.662978 -0.570086 5 6 0 -2.894100 -0.496620 -0.665084 6 6 0 -2.214994 0.471321 0.082128 7 6 0 -0.763584 0.663229 0.029987 8 6 0 0.127764 -0.308681 -0.383239 9 6 0 1.550334 -0.220171 -0.290662 10 6 0 2.240207 0.903813 0.243135 11 6 0 3.611572 0.938361 0.318873 12 6 0 4.366812 -0.150667 -0.143279 13 6 0 3.722883 -1.273731 -0.684700 14 6 0 2.351339 -1.300113 -0.754401 15 1 0 1.859585 -2.170040 -1.173977 16 1 0 4.312394 -2.105677 -1.042171 17 7 0 5.787627 -0.114257 -0.068377 18 8 0 6.438617 -1.089766 -0.486764 19 8 0 6.342745 0.890558 0.413687 20 1 0 4.119186 1.801025 0.725987 21 1 0 1.681324 1.761043 0.593594 22 1 0 -0.253483 -1.186111 -0.894605 23 1 0 -0.401903 1.452483 0.671526 24 6 0 -2.981942 1.283189 0.933773 25 6 0 -4.351768 1.128644 1.045391 26 1 0 -4.931152 1.757149 1.710766 27 1 0 -2.487128 2.048489 1.521075 28 1 0 -2.349528 -1.135355 -1.349114 29 1 0 -4.753734 -1.421623 -1.169742 30 1 0 -8.119551 -0.813968 0.031238 31 1 0 -6.990893 -0.760026 -1.344245 32 1 0 -6.731484 -1.927670 -0.017072 33 8 0 -0.812862 2.311989 -1.456217 34 1 0 0.102630 2.223443 -1.749124 35 1 0 -0.112699 -1.360851 1.672012 36 8 0 -0.187946 -1.873913 2.494736 37 1 0 0.723598 -2.052262 2.754224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428342 0.000000 3 C 2.397844 1.362243 0.000000 4 C 2.836890 2.442641 1.397272 0.000000 5 C 4.226153 3.688181 2.411192 1.390316 0.000000 6 C 5.072749 4.181035 2.821362 2.437173 1.398721 7 C 6.519157 5.643648 4.285451 3.797626 2.523385 8 C 7.234674 6.552893 5.202459 4.417116 3.040792 9 C 8.658789 7.950621 6.596755 5.844988 4.468737 10 C 9.511101 8.642466 7.289522 6.746406 5.398813 11 C 10.868056 10.009456 8.657648 8.092708 6.734324 12 C 11.473366 10.745302 9.391878 8.663665 7.287853 13 C 10.816502 10.235710 8.902179 8.018154 6.662488 14 C 9.451306 8.901238 7.575722 6.655624 5.307373 15 H 9.071452 8.674425 7.397881 6.342073 5.065257 16 H 11.479681 10.994564 9.684063 8.716739 7.393565 17 N 12.894412 12.159723 10.807010 10.086223 8.710605 18 O 13.521297 12.885195 11.542051 10.718596 9.353247 19 O 13.561667 12.728384 11.377590 10.772007 9.402516 20 H 11.568276 10.623551 9.287417 8.840189 7.510022 21 H 9.203419 8.217403 6.889113 6.531618 5.255076 22 H 6.860189 6.379785 5.081517 4.064562 2.738784 23 H 7.149747 6.119082 4.803577 4.581253 3.434614 24 C 4.806492 3.619128 2.409856 2.776910 2.394114 25 C 3.657124 2.342715 1.398796 2.413746 2.773446 26 H 3.963903 2.537710 2.144352 3.390413 3.856646 27 H 5.755059 4.474860 3.387715 3.861056 3.379718 28 H 4.857080 4.562638 3.380538 2.126657 1.082791 29 H 2.544368 2.733435 2.162471 1.080746 2.137416 30 H 1.087206 2.016838 3.266051 3.898018 5.281185 31 H 1.092610 2.088055 2.726302 2.829438 4.161053 32 H 1.092652 2.087754 2.716146 2.821080 4.146486 33 O 7.152076 6.283338 5.034784 4.647089 3.584093 34 H 7.980117 7.162070 5.882836 5.371364 4.189782 35 H 7.245348 6.520638 5.307551 4.775645 3.734314 36 O 7.485533 6.780720 5.674389 5.247103 4.382313 37 H 8.443971 7.739843 6.617000 6.158628 5.215307 6 7 8 9 10 6 C 0.000000 7 C 1.464971 0.000000 8 C 2.512664 1.381979 0.000000 9 C 3.846404 2.497484 1.428325 0.000000 10 C 4.479038 3.020939 2.514936 1.422745 0.000000 11 C 5.850047 4.393307 3.766298 2.441809 1.373890 12 C 6.614971 5.197442 4.248774 2.821187 2.404931 13 C 6.236314 4.938722 3.734579 2.446472 2.793010 14 C 4.968818 3.764667 2.462719 1.422300 2.421718 15 H 5.015653 4.044498 2.662542 2.162839 3.406120 16 H 7.107162 5.880639 4.601577 3.427663 3.873371 17 N 8.025428 6.597918 5.671948 4.244441 3.703741 18 O 8.811674 7.430459 6.359849 4.968899 4.704653 19 O 8.574414 7.120309 6.379597 4.969610 4.106103 20 H 6.504191 5.061664 4.648946 3.423129 2.137452 21 H 4.135973 2.738690 2.766137 2.173540 1.081672 22 H 2.747474 2.129585 1.084770 2.133434 3.446842 23 H 2.144147 1.079494 2.120088 2.744960 2.732270 24 C 1.404507 2.474327 3.733476 4.929590 5.281264 25 C 2.434287 3.758021 4.916613 6.199931 6.644418 26 H 3.418089 4.624965 5.851935 7.065775 7.369567 27 H 2.152228 2.667001 4.002540 4.972958 5.029027 28 H 2.155912 2.766233 2.784471 4.143285 5.268693 29 H 3.405233 4.659105 5.068160 6.477464 7.504604 30 H 6.043042 7.502824 8.273168 9.693446 10.503345 31 H 5.134196 6.534031 7.197397 8.622879 9.513220 32 H 5.115045 6.506213 7.057229 8.460433 9.411495 33 O 2.778586 2.220279 2.983952 3.654456 3.767225 34 H 3.434356 2.519887 2.877139 3.192837 3.206205 35 H 3.210020 2.686410 2.321409 2.814058 3.564627 36 O 3.928068 3.583774 3.291255 3.676265 4.322198 37 H 4.705729 4.123963 3.638511 3.648476 4.164619 11 12 13 14 15 11 C 0.000000 12 C 1.403550 0.000000 13 C 2.431646 1.403229 0.000000 14 C 2.784039 2.399338 1.373567 0.000000 15 H 3.867845 3.380295 2.124769 1.083808 0.000000 16 H 3.407310 2.152448 1.080483 2.139505 2.457191 17 N 2.448098 1.423254 2.446917 3.699319 4.569257 18 O 3.571349 2.300492 2.729145 4.101428 4.754660 19 O 2.733235 2.301884 3.571313 4.700509 5.655675 20 H 1.080557 2.150824 3.406056 3.864439 4.948234 21 H 2.116161 3.377789 3.874513 3.411259 4.313873 22 H 4.574337 4.794137 3.982866 2.611082 2.347599 23 H 4.061609 5.096532 5.126934 4.146130 4.652191 24 C 6.631097 7.564401 7.356084 6.161759 6.309342 25 C 7.998676 8.891749 8.600268 7.353213 7.374809 26 H 8.694016 9.671059 9.477173 8.273970 8.358150 27 H 6.314414 7.388021 7.380165 6.308858 6.629722 28 H 6.528185 6.894408 6.110219 4.741200 4.337958 29 H 8.818381 9.265706 8.491771 7.118239 6.655534 30 H 11.864765 12.505186 11.872961 10.511570 10.142713 31 H 10.865669 11.437268 10.746343 9.376402 8.963710 32 H 10.738055 11.240367 10.496055 9.134285 8.672003 33 O 4.961191 5.883664 5.833147 4.853039 5.225918 34 H 4.270916 5.137936 5.144848 4.296698 4.766590 35 H 4.581219 4.982554 4.502597 3.458707 3.555889 36 O 5.203807 5.538458 5.075788 4.163425 4.211832 37 H 4.818211 5.028378 4.629041 3.940269 4.090856 16 17 18 19 20 16 H 0.000000 17 N 2.662769 0.000000 18 O 2.421028 1.245172 0.000000 19 O 3.901188 1.245068 2.177541 0.000000 20 H 4.292556 2.661393 3.899641 2.422951 0.000000 21 H 4.954773 4.562530 5.650320 4.745414 2.441782 22 H 4.659893 6.190842 6.705208 7.038068 5.538008 23 H 6.149947 6.427473 7.389004 6.772925 4.534831 24 C 8.282277 8.936582 9.818135 9.347429 7.123016 25 C 9.480846 10.275826 11.122106 10.715798 8.503598 26 H 10.389573 11.025413 11.925003 11.381307 9.103864 27 H 8.370235 8.699161 9.672073 8.974061 6.658588 28 H 6.739209 8.300375 8.830471 9.097659 7.400854 29 H 9.092792 10.679068 11.218079 11.444879 9.628497 30 H 12.544878 13.925125 14.569991 14.567418 12.534255 31 H 11.387112 12.858283 13.460897 13.549932 11.587869 32 H 11.092780 12.649871 13.205085 13.381458 11.497494 33 O 6.779045 7.167930 8.068192 7.531249 5.417398 34 H 6.079735 6.372515 7.260553 6.737460 4.736806 35 H 5.244331 6.276687 6.903155 6.951617 5.366683 36 O 5.728568 6.735979 7.308595 7.390737 5.931698 37 H 5.224454 6.112882 6.640168 6.761147 5.521919 21 22 23 24 25 21 H 0.000000 22 H 3.826739 0.000000 23 H 2.107396 3.071966 0.000000 24 C 4.700013 4.109124 2.598853 0.000000 25 C 6.082947 5.090935 3.980713 1.383027 0.000000 26 H 6.706186 6.109937 4.656924 2.151226 1.083249 27 H 4.280052 4.613818 2.329189 1.084181 2.132902 28 H 5.330198 2.145358 3.817477 3.385392 3.855944 29 H 7.392475 4.514801 5.530749 3.857464 3.401801 30 H 10.149093 7.929105 8.069006 5.622069 4.358719 31 H 9.236794 6.765828 7.236942 5.043390 4.030188 32 H 9.206241 6.579094 7.208550 5.027205 4.016582 33 O 3.275093 3.586783 2.331294 3.387535 4.492461 34 H 2.862589 3.532998 2.590074 4.194831 5.371178 35 H 3.758688 2.576408 2.999910 3.970957 4.955799 36 O 4.507928 3.459046 3.799313 4.495588 5.334169 37 H 4.486297 3.875417 4.229375 5.307570 6.228773 26 27 28 29 30 26 H 0.000000 27 H 2.468626 0.000000 28 H 4.939051 4.288797 0.000000 29 H 4.293413 4.941627 2.427824 0.000000 30 H 4.426888 6.491337 5.941534 3.624959 0.000000 31 H 4.462264 6.031726 4.656519 2.339454 1.780093 32 H 4.450226 6.015837 4.647971 2.344404 1.780279 33 O 5.224743 3.425911 3.775843 5.436211 8.085285 34 H 6.125947 4.175124 4.177872 6.099710 8.944262 35 H 5.739418 4.157439 3.765827 5.442284 8.191513 36 O 6.024717 4.649676 4.471362 5.871914 8.372733 37 H 6.897581 5.352157 5.207898 6.767302 9.335380 31 32 33 34 35 31 H 0.000000 32 H 1.786638 0.000000 33 O 6.900571 7.421316 0.000000 34 H 7.706042 8.181495 0.965277 0.000000 35 H 7.534478 6.854386 4.875018 4.959608 0.000000 36 O 7.890412 7.009276 5.789846 5.906192 0.972506 37 H 8.830668 7.954487 6.255814 6.240785 1.532522 36 37 36 O 0.000000 37 H 0.964394 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990699 -0.911886 -0.661202 2 8 0 -6.301938 -0.069729 0.264292 3 6 0 -4.950760 0.056400 0.145474 4 6 0 -4.179909 -0.570525 -0.836931 5 6 0 -2.803659 -0.375029 -0.863323 6 6 0 -2.156620 0.440236 0.071077 7 6 0 -0.707420 0.653436 0.093501 8 6 0 0.207701 -0.213068 -0.473589 9 6 0 1.626258 -0.129167 -0.329473 10 6 0 2.286683 0.879948 0.425331 11 6 0 3.655251 0.913545 0.541371 12 6 0 4.437202 -0.060038 -0.099443 13 6 0 3.822867 -1.066329 -0.860379 14 6 0 2.453858 -1.093059 -0.968949 15 1 0 1.985029 -1.872426 -1.558378 16 1 0 4.432881 -1.809115 -1.353933 17 7 0 5.855193 -0.023946 0.017397 18 8 0 6.530222 -0.895468 -0.561602 19 8 0 6.383895 0.876623 0.695367 20 1 0 4.140332 1.688312 1.117597 21 1 0 1.707070 1.649201 0.917584 22 1 0 -0.148419 -0.981227 -1.151701 23 1 0 -0.372562 1.310098 0.882153 24 6 0 -2.955178 1.067602 1.041312 25 6 0 -4.324763 0.880620 1.086443 26 1 0 -4.928764 1.365286 1.843880 27 1 0 -2.485621 1.712419 1.775598 28 1 0 -2.233872 -0.866552 -1.641902 29 1 0 -4.637048 -1.206336 -1.581767 30 1 0 -8.038543 -0.872485 -0.374001 31 1 0 -6.879188 -0.546623 -1.684894 32 1 0 -6.633246 -1.942423 -0.597085 33 8 0 -0.746807 2.553933 -1.053756 34 1 0 0.176460 2.532046 -1.334578 35 1 0 -0.064667 -1.638958 1.337928 36 8 0 -0.151321 -2.299727 2.046197 37 1 0 0.756516 -2.514766 2.290422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8991158 0.0964198 0.0938918 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.2715605582 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.30D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001534 -0.000103 -0.000038 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27090075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1382 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2952 100. Error on total polarization charges = 0.02512 SCF Done: E(RB3LYP) = -1012.42266245 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076254 -0.000053645 -0.000095154 2 8 0.000061052 0.000007725 0.000136047 3 6 0.000014599 0.000072385 -0.000040124 4 6 0.000007579 -0.000016030 0.000016843 5 6 0.000034906 0.000018579 -0.000025177 6 6 0.000045115 0.000083410 0.000030909 7 6 0.000062352 -0.000119660 0.000030542 8 6 -0.000032984 0.000054508 0.000061674 9 6 -0.000024011 0.000035684 0.000000541 10 6 0.000011272 -0.000001450 -0.000028314 11 6 0.000053498 -0.000025178 -0.000007537 12 6 -0.000007696 -0.000033912 0.000004331 13 6 -0.000116375 -0.000027986 -0.000019139 14 6 -0.000008269 0.000013060 -0.000001967 15 1 -0.000004249 0.000002189 -0.000003716 16 1 -0.000027741 0.000018685 0.000012956 17 7 -0.000226912 -0.000101050 -0.000068300 18 8 0.000210746 0.000332299 0.000167275 19 8 0.000080777 -0.000207829 -0.000080365 20 1 0.000018257 0.000009578 0.000011989 21 1 0.000030354 -0.000013061 0.000011534 22 1 -0.000021575 -0.000014831 -0.000029451 23 1 -0.000078412 -0.000025987 -0.000032240 24 6 0.000026633 -0.000012268 0.000010682 25 6 -0.000005972 0.000009083 -0.000012855 26 1 -0.000000985 0.000004210 -0.000003587 27 1 -0.000015677 -0.000005783 0.000002467 28 1 0.000024343 -0.000021766 0.000002697 29 1 -0.000001510 0.000008163 -0.000007849 30 1 -0.000003327 0.000016337 -0.000011195 31 1 0.000007444 -0.000001685 -0.000010495 32 1 -0.000012945 0.000001270 0.000001924 33 8 -0.000206290 0.000037651 -0.000003088 34 1 0.000208237 -0.000043751 0.000000733 35 1 -0.000002599 -0.000065290 0.000119317 36 8 -0.000106855 0.000106702 -0.000140375 37 1 0.000083475 -0.000040353 -0.000001533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332299 RMS 0.000072884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457565 RMS 0.000068119 Search for a saddle point. Step number 114 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 62 86 87 88 90 91 92 93 94 95 97 98 99 100 102 103 104 109 110 113 114 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04800 0.00003 0.00068 0.00211 0.00317 Eigenvalues --- 0.00389 0.00519 0.00604 0.00821 0.00878 Eigenvalues --- 0.01212 0.01239 0.01418 0.01480 0.01536 Eigenvalues --- 0.01688 0.01705 0.01718 0.01744 0.01854 Eigenvalues --- 0.01915 0.02107 0.02126 0.02218 0.02335 Eigenvalues --- 0.02360 0.02500 0.02620 0.02681 0.02711 Eigenvalues --- 0.02726 0.02864 0.03371 0.03848 0.04660 Eigenvalues --- 0.06279 0.07329 0.08412 0.08495 0.08606 Eigenvalues --- 0.10253 0.10437 0.10487 0.10814 0.11109 Eigenvalues --- 0.11256 0.11570 0.11800 0.11913 0.12598 Eigenvalues --- 0.12838 0.14088 0.14822 0.15482 0.15650 Eigenvalues --- 0.16318 0.16762 0.17100 0.17364 0.18037 Eigenvalues --- 0.18843 0.19338 0.19409 0.19845 0.22312 Eigenvalues --- 0.23217 0.23968 0.25768 0.27805 0.27956 Eigenvalues --- 0.29240 0.30239 0.30716 0.32098 0.33048 Eigenvalues --- 0.33274 0.33483 0.33804 0.33881 0.34202 Eigenvalues --- 0.34659 0.34700 0.34806 0.35195 0.35319 Eigenvalues --- 0.35751 0.35863 0.36029 0.36672 0.37651 Eigenvalues --- 0.39081 0.39300 0.41227 0.41735 0.42731 Eigenvalues --- 0.43034 0.43105 0.43478 0.43873 0.45004 Eigenvalues --- 0.45853 0.47761 0.48221 0.48778 0.55114 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D23 1 -0.84968 0.18504 0.17477 0.14945 0.13754 D32 D36 D37 R14 D26 1 0.13456 -0.11838 -0.11301 0.11184 0.11178 RFO step: Lambda0=1.507887829D-08 Lambda=-1.17102639D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02485396 RMS(Int)= 0.00267102 Iteration 2 RMS(Cart)= 0.00271738 RMS(Int)= 0.00002060 Iteration 3 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69917 0.00013 0.00000 0.00017 0.00017 2.69935 R2 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R3 2.06473 0.00001 0.00000 -0.00001 -0.00001 2.06473 R4 2.06481 0.00000 0.00000 0.00002 0.00002 2.06483 R5 2.57427 0.00003 0.00000 0.00018 0.00018 2.57445 R6 2.64046 0.00002 0.00000 -0.00000 -0.00000 2.64046 R7 2.64334 -0.00000 0.00000 -0.00003 -0.00003 2.64331 R8 2.62732 0.00000 0.00000 0.00001 0.00001 2.62733 R9 2.04231 0.00000 0.00000 0.00000 0.00000 2.04232 R10 2.64320 -0.00002 0.00000 -0.00003 -0.00003 2.64317 R11 2.04618 0.00002 0.00000 0.00001 0.00001 2.04619 R12 2.76839 -0.00011 0.00000 0.00007 0.00007 2.76847 R13 2.65413 -0.00001 0.00000 -0.00002 -0.00002 2.65412 R14 2.61156 -0.00012 0.00000 0.00028 0.00028 2.61184 R15 2.03995 -0.00007 0.00000 0.00000 0.00000 2.03995 R16 4.19572 -0.00000 0.00000 -0.00022 -0.00022 4.19550 R17 2.69914 -0.00001 0.00000 -0.00021 -0.00021 2.69894 R18 2.04992 0.00003 0.00000 0.00002 0.00002 2.04993 R19 4.38683 -0.00002 0.00000 0.00295 0.00295 4.38978 R20 2.68860 -0.00001 0.00000 -0.00006 -0.00006 2.68854 R21 2.68776 -0.00001 0.00000 -0.00001 -0.00001 2.68774 R22 2.59628 -0.00002 0.00000 0.00000 0.00000 2.59628 R23 2.04406 -0.00002 0.00000 0.00002 0.00002 2.04409 R24 2.65233 -0.00005 0.00000 -0.00002 -0.00002 2.65230 R25 2.04196 0.00002 0.00000 0.00001 0.00001 2.04196 R26 2.65172 0.00007 0.00000 -0.00001 -0.00001 2.65171 R27 2.68956 0.00007 0.00000 0.00004 0.00004 2.68960 R28 2.59567 0.00000 0.00000 0.00003 0.00003 2.59569 R29 2.04182 -0.00004 0.00000 -0.00001 -0.00001 2.04181 R30 2.04810 0.00000 0.00000 0.00002 0.00002 2.04812 R31 2.35303 -0.00021 0.00000 -0.00008 -0.00008 2.35295 R32 2.35284 -0.00016 0.00000 0.00007 0.00007 2.35291 R33 2.61354 0.00000 0.00000 0.00002 0.00002 2.61356 R34 2.04880 -0.00001 0.00000 0.00002 0.00002 2.04883 R35 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 R36 1.82411 0.00020 0.00000 0.00013 0.00013 1.82424 R37 1.83777 -0.00015 0.00000 -0.00020 -0.00020 1.83757 R38 1.82244 0.00009 0.00000 0.00011 0.00011 1.82255 A1 1.84649 -0.00001 0.00000 -0.00000 -0.00000 1.84649 A2 1.93988 0.00001 0.00000 -0.00000 -0.00000 1.93987 A3 1.93940 0.00001 0.00000 -0.00000 -0.00000 1.93940 A4 1.91108 -0.00000 0.00000 0.00001 0.00001 1.91109 A5 1.91132 -0.00000 0.00000 -0.00000 -0.00000 1.91131 A6 1.91441 -0.00000 0.00000 -0.00000 -0.00000 1.91441 A7 2.06732 0.00005 0.00000 0.00004 0.00004 2.06736 A8 2.17364 0.00000 0.00000 0.00003 0.00003 2.17366 A9 2.02614 -0.00001 0.00000 -0.00003 -0.00003 2.02611 A10 2.08340 0.00000 0.00000 0.00001 0.00001 2.08341 A11 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A12 2.11200 0.00000 0.00000 0.00000 0.00000 2.11200 A13 2.08099 0.00000 0.00000 -0.00000 -0.00000 2.08099 A14 2.12609 -0.00001 0.00000 -0.00001 -0.00001 2.12608 A15 2.06090 0.00002 0.00000 0.00006 0.00006 2.06096 A16 2.09614 -0.00000 0.00000 -0.00005 -0.00005 2.09609 A17 2.15635 -0.00010 0.00000 -0.00004 -0.00004 2.15631 A18 2.04746 0.00003 0.00000 0.00000 0.00000 2.04747 A19 2.07930 0.00007 0.00000 0.00004 0.00004 2.07933 A20 2.16220 -0.00003 0.00000 -0.00014 -0.00014 2.16206 A21 1.98949 -0.00003 0.00000 0.00010 0.00010 1.98959 A22 1.67007 0.00005 0.00000 -0.00082 -0.00082 1.66925 A23 2.06666 0.00007 0.00000 -0.00013 -0.00013 2.06653 A24 1.91390 -0.00006 0.00000 0.00033 0.00033 1.91423 A25 1.43267 -0.00000 0.00000 0.00107 0.00107 1.43374 A26 2.18881 0.00004 0.00000 0.00003 0.00003 2.18884 A27 2.07502 -0.00003 0.00000 -0.00017 -0.00017 2.07485 A28 1.55801 -0.00003 0.00000 0.00154 0.00154 1.55955 A29 2.01608 -0.00001 0.00000 0.00016 0.00016 2.01624 A30 1.64473 0.00006 0.00000 0.00259 0.00259 1.64733 A31 1.58513 -0.00000 0.00000 -0.00474 -0.00474 1.58039 A32 2.16061 0.00006 0.00000 -0.00004 -0.00004 2.16057 A33 2.08601 -0.00004 0.00000 0.00002 0.00002 2.08604 A34 2.03656 -0.00002 0.00000 0.00002 0.00002 2.03657 A35 2.12298 0.00001 0.00000 -0.00001 -0.00001 2.12297 A36 2.09106 0.00002 0.00000 -0.00012 -0.00012 2.09094 A37 2.06911 -0.00003 0.00000 0.00012 0.00012 2.06924 A38 2.09375 0.00003 0.00000 -0.00000 -0.00000 2.09375 A39 2.10569 -0.00001 0.00000 0.00003 0.00003 2.10572 A40 2.08372 -0.00002 0.00000 -0.00003 -0.00003 2.08369 A41 2.09568 -0.00004 0.00000 0.00002 0.00002 2.09570 A42 2.09439 -0.00027 0.00000 -0.00023 -0.00023 2.09415 A43 2.09311 0.00031 0.00000 0.00021 0.00021 2.09332 A44 2.08652 -0.00000 0.00000 -0.00003 -0.00003 2.08649 A45 2.08694 0.00001 0.00000 0.00002 0.00002 2.08696 A46 2.10973 -0.00001 0.00000 0.00001 0.00001 2.10974 A47 2.13083 0.00001 0.00000 0.00000 0.00000 2.13083 A48 2.07162 -0.00001 0.00000 0.00002 0.00002 2.07164 A49 2.08073 -0.00000 0.00000 -0.00003 -0.00003 2.08071 A50 2.07623 0.00046 0.00000 0.00019 0.00019 2.07643 A51 2.07843 -0.00003 0.00000 0.00005 0.00005 2.07848 A52 2.12852 -0.00043 0.00000 -0.00025 -0.00025 2.12827 A53 2.12374 -0.00001 0.00000 0.00001 0.00001 2.12375 A54 2.07977 0.00002 0.00000 0.00004 0.00004 2.07981 A55 2.07967 -0.00001 0.00000 -0.00005 -0.00005 2.07962 A56 2.09542 0.00000 0.00000 -0.00002 -0.00002 2.09540 A57 2.07656 -0.00000 0.00000 0.00001 0.00001 2.07657 A58 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A59 1.68499 -0.00011 0.00000 0.00044 0.00044 1.68543 A60 1.82560 -0.00002 0.00000 0.00006 0.00006 1.82567 A61 3.16105 -0.00003 0.00000 0.00131 0.00131 3.16237 A62 3.05431 -0.00002 0.00000 0.00841 0.00841 3.06272 D1 3.12919 0.00002 0.00000 0.00456 0.00456 3.13375 D2 -1.08104 0.00002 0.00000 0.00458 0.00458 -1.07646 D3 1.05620 0.00003 0.00000 0.00457 0.00457 1.06077 D4 0.01531 -0.00004 0.00000 -0.00434 -0.00434 0.01097 D5 -3.12924 -0.00003 0.00000 -0.00404 -0.00404 -3.13327 D6 -3.13814 0.00001 0.00000 0.00032 0.00032 -3.13783 D7 0.00572 0.00001 0.00000 0.00024 0.00024 0.00596 D8 0.00649 -0.00000 0.00000 0.00001 0.00001 0.00650 D9 -3.13283 -0.00000 0.00000 -0.00007 -0.00007 -3.13290 D10 -3.14078 -0.00001 0.00000 -0.00025 -0.00025 -3.14103 D11 0.00039 -0.00001 0.00000 -0.00033 -0.00033 0.00005 D12 -0.00198 -0.00000 0.00000 0.00004 0.00004 -0.00194 D13 3.13919 0.00000 0.00000 -0.00005 -0.00005 3.13914 D14 -0.00184 0.00000 0.00000 -0.00009 -0.00009 -0.00193 D15 -3.13186 -0.00001 0.00000 0.00005 0.00005 -3.13181 D16 3.13752 0.00000 0.00000 -0.00001 -0.00001 3.13751 D17 0.00750 -0.00001 0.00000 0.00013 0.00013 0.00763 D18 3.12156 -0.00001 0.00000 0.00009 0.00009 3.12165 D19 -0.00711 -0.00000 0.00000 0.00012 0.00012 -0.00699 D20 -0.03184 0.00001 0.00000 -0.00005 -0.00005 -0.03189 D21 3.12268 0.00001 0.00000 -0.00002 -0.00002 3.12266 D22 -0.38433 0.00003 0.00000 -0.00405 -0.00405 -0.38838 D23 -3.13928 0.00000 0.00000 -0.00354 -0.00354 3.14036 D24 1.68044 -0.00002 0.00000 -0.00436 -0.00436 1.67608 D25 2.74411 0.00003 0.00000 -0.00407 -0.00407 2.74003 D26 -0.01084 -0.00000 0.00000 -0.00357 -0.00357 -0.01441 D27 -1.47430 -0.00002 0.00000 -0.00439 -0.00439 -1.47869 D28 0.01175 -0.00000 0.00000 -0.00007 -0.00007 0.01167 D29 -3.13332 -0.00000 0.00000 0.00004 0.00004 -3.13328 D30 -3.11751 0.00000 0.00000 -0.00005 -0.00005 -3.11756 D31 0.02061 0.00001 0.00000 0.00006 0.00006 0.02067 D32 -2.99677 -0.00003 0.00000 0.00037 0.00037 -2.99640 D33 0.23579 -0.00001 0.00000 0.00008 0.00008 0.23587 D34 -1.34433 0.00002 0.00000 0.00465 0.00465 -1.33968 D35 -0.25764 -0.00002 0.00000 -0.00011 -0.00011 -0.25775 D36 2.97492 0.00000 0.00000 -0.00040 -0.00040 2.97453 D37 1.39480 0.00003 0.00000 0.00417 0.00417 1.39897 D38 1.34017 -0.00003 0.00000 0.00130 0.00130 1.34147 D39 -1.71045 -0.00000 0.00000 0.00101 0.00101 -1.70944 D40 2.99261 0.00002 0.00000 0.00558 0.00558 2.99819 D41 -2.78712 -0.00002 0.00000 -0.00915 -0.00916 -2.79628 D42 -0.53408 -0.00005 0.00000 -0.00962 -0.00962 -0.54370 D43 1.51521 0.00002 0.00000 -0.00939 -0.00939 1.50581 D44 -0.00535 0.00000 0.00000 -0.00254 -0.00254 -0.00789 D45 3.13988 0.00001 0.00000 -0.00262 -0.00262 3.13726 D46 3.04800 -0.00002 0.00000 -0.00228 -0.00228 3.04572 D47 -0.08997 -0.00001 0.00000 -0.00235 -0.00235 -0.09232 D48 -1.61309 -0.00000 0.00000 -0.00629 -0.00629 -1.61938 D49 1.53214 0.00001 0.00000 -0.00636 -0.00636 1.52577 D50 -2.31204 -0.00004 0.00000 -0.20394 -0.20394 -2.51598 D51 -0.12058 -0.00000 0.00000 -0.20380 -0.20380 -0.32438 D52 1.89616 -0.00001 0.00000 -0.20375 -0.20376 1.69240 D53 3.13423 0.00001 0.00000 -0.00022 -0.00022 3.13401 D54 -0.01608 0.00001 0.00000 -0.00043 -0.00043 -0.01651 D55 -0.01090 -0.00000 0.00000 -0.00014 -0.00014 -0.01104 D56 3.12198 0.00000 0.00000 -0.00035 -0.00035 3.12162 D57 -3.13584 -0.00001 0.00000 0.00035 0.00035 -3.13549 D58 0.00414 -0.00001 0.00000 0.00030 0.00030 0.00444 D59 0.00913 0.00000 0.00000 0.00028 0.00028 0.00940 D60 -3.13408 0.00000 0.00000 0.00023 0.00023 -3.13385 D61 0.00564 0.00000 0.00000 -0.00009 -0.00009 0.00555 D62 3.14001 -0.00000 0.00000 -0.00006 -0.00006 3.13995 D63 -3.12734 -0.00000 0.00000 0.00012 0.00012 -3.12723 D64 0.00702 -0.00000 0.00000 0.00015 0.00015 0.00718 D65 0.00191 -0.00000 0.00000 0.00021 0.00021 0.00212 D66 3.13875 -0.00000 0.00000 0.00017 0.00017 3.13893 D67 -3.13255 0.00000 0.00000 0.00017 0.00017 -3.13238 D68 0.00429 -0.00000 0.00000 0.00014 0.00014 0.00443 D69 -0.00367 0.00000 0.00000 -0.00008 -0.00008 -0.00375 D70 3.13677 -0.00000 0.00000 -0.00011 -0.00011 3.13665 D71 -3.14052 0.00001 0.00000 -0.00004 -0.00004 -3.14056 D72 -0.00008 0.00000 0.00000 -0.00008 -0.00008 -0.00016 D73 -3.13879 -0.00000 0.00000 -0.00067 -0.00067 -3.13946 D74 0.00350 0.00001 0.00000 -0.00097 -0.00097 0.00253 D75 -0.00193 -0.00000 0.00000 -0.00071 -0.00071 -0.00264 D76 3.14035 0.00000 0.00000 -0.00101 -0.00101 3.13934 D77 -0.00209 -0.00000 0.00000 -0.00017 -0.00017 -0.00226 D78 3.14113 -0.00000 0.00000 -0.00012 -0.00012 3.14101 D79 3.14068 -0.00000 0.00000 -0.00013 -0.00013 3.14055 D80 0.00071 -0.00000 0.00000 -0.00008 -0.00008 0.00062 D81 -0.00738 0.00001 0.00000 -0.00000 -0.00000 -0.00738 D82 3.13465 0.00000 0.00000 0.00009 0.00009 3.13473 D83 3.13769 0.00000 0.00000 -0.00011 -0.00011 3.13757 D84 -0.00347 0.00000 0.00000 -0.00003 -0.00003 -0.00350 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.269351 0.001800 NO RMS Displacement 0.025385 0.001200 NO Predicted change in Energy=-6.583998D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.078980 -0.921094 -0.262748 2 8 0 -6.357463 0.070668 0.469536 3 6 0 -5.008708 0.152430 0.295908 4 6 0 -4.269852 -0.663204 -0.565022 5 6 0 -2.892997 -0.496124 -0.661704 6 6 0 -2.214041 0.474863 0.081648 7 6 0 -0.762791 0.667736 0.027558 8 6 0 0.129263 -0.306591 -0.378888 9 6 0 1.551680 -0.216480 -0.287178 10 6 0 2.240919 0.912965 0.235716 11 6 0 3.612256 0.948877 0.311370 12 6 0 4.368064 -0.144312 -0.139860 13 6 0 3.724780 -1.272862 -0.670521 14 6 0 2.353252 -1.300470 -0.740350 15 1 0 1.861989 -2.174606 -1.151695 16 1 0 4.314733 -2.107986 -1.019744 17 7 0 5.788846 -0.106306 -0.064724 18 8 0 6.440757 -1.085618 -0.472529 19 8 0 6.343268 0.903949 0.406751 20 1 0 4.119433 1.815723 0.710069 21 1 0 1.681467 1.773352 0.577458 22 1 0 -0.251651 -1.187984 -0.883661 23 1 0 -0.401461 1.461694 0.663467 24 6 0 -2.980898 1.288943 0.931247 25 6 0 -4.350519 1.133711 1.044550 26 1 0 -4.929834 1.764021 1.708275 27 1 0 -2.486234 2.056658 1.515537 28 1 0 -2.348452 -1.136658 -1.344079 29 1 0 -4.752336 -1.424252 -1.161705 30 1 0 -8.118995 -0.809763 0.033888 31 1 0 -6.987666 -0.760151 -1.339570 32 1 0 -6.733060 -1.926304 -0.010154 33 8 0 -0.815912 2.304785 -1.471230 34 1 0 0.101966 2.221430 -1.758371 35 1 0 -0.115570 -1.352840 1.680632 36 8 0 -0.192017 -1.856325 2.509019 37 1 0 0.696495 -2.194797 2.670724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428432 0.000000 3 C 2.398036 1.362340 0.000000 4 C 2.837089 2.442743 1.397271 0.000000 5 C 4.226372 3.688290 2.411199 1.390321 0.000000 6 C 5.072961 4.181121 2.821353 2.437157 1.398703 7 C 6.519425 5.643774 4.285484 3.797635 2.523377 8 C 7.235321 6.552843 5.202384 4.417469 3.041375 9 C 8.659409 7.950447 6.596573 5.845254 4.469186 10 C 9.511717 8.642702 7.289659 6.746527 5.398888 11 C 10.868714 10.009574 8.657690 8.092867 6.734480 12 C 11.474028 10.744976 9.391582 8.663926 7.288286 13 C 10.817174 10.235059 8.901644 8.018538 6.663210 14 C 9.451932 8.900583 7.575170 6.656001 5.308133 15 H 9.072069 8.673467 7.397103 6.342554 5.066289 16 H 11.480351 10.993646 9.683335 8.717183 7.394435 17 N 12.895116 12.159340 10.806673 10.086517 8.711070 18 O 13.522365 12.884832 11.541816 10.719335 9.354264 19 O 13.562291 12.728191 11.377365 10.772122 9.402680 20 H 11.568966 10.623954 9.287682 8.840307 7.510031 21 H 9.203881 8.217978 6.889492 6.531482 5.254690 22 H 6.860699 6.379364 5.081111 4.064833 2.739460 23 H 7.150161 6.119356 4.803748 4.581356 3.434659 24 C 4.806679 3.619193 2.409840 2.776886 2.394094 25 C 3.657287 2.342760 1.398782 2.413738 2.773452 26 H 3.964039 2.537724 2.144348 3.390409 3.856652 27 H 5.755225 4.474895 3.387692 3.861044 3.379724 28 H 4.857328 4.562784 3.380572 2.126703 1.082796 29 H 2.544516 2.733526 2.162472 1.080748 2.137420 30 H 1.087207 2.016914 3.266244 3.898214 5.281408 31 H 1.092606 2.088129 2.724677 2.827691 4.158789 32 H 1.092662 2.087839 2.718124 2.823242 4.149219 33 O 7.147919 6.282247 5.033384 4.643261 3.579764 34 H 7.979870 7.163349 5.883861 5.371963 4.190177 35 H 7.242390 6.515701 5.303405 4.772486 3.732908 36 O 7.482487 6.773885 5.668640 5.244236 4.381658 37 H 8.407472 7.728899 6.610489 6.122126 5.184112 6 7 8 9 10 6 C 0.000000 7 C 1.465010 0.000000 8 C 2.512735 1.382126 0.000000 9 C 3.846381 2.497533 1.428216 0.000000 10 C 4.479100 3.020884 2.514786 1.422715 0.000000 11 C 5.850060 4.393248 3.766152 2.441781 1.373892 12 C 6.614874 5.197415 4.248636 2.821158 2.404920 13 C 6.236177 4.938778 3.734498 2.446479 2.793019 14 C 4.968667 3.764736 2.462636 1.422293 2.421698 15 H 5.015461 4.044628 2.662527 2.162854 3.406112 16 H 7.106973 5.880708 4.601509 3.427668 3.873375 17 N 8.025297 6.597848 5.671833 4.244432 3.703642 18 O 8.811796 7.430709 6.360079 4.969188 4.704741 19 O 8.574226 7.120088 6.379380 4.969529 4.105923 20 H 6.504284 5.061600 4.648817 3.423113 2.137474 21 H 4.136047 2.738462 2.765881 2.173448 1.081683 22 H 2.747337 2.129620 1.084778 2.133451 3.446723 23 H 2.144247 1.079494 2.120142 2.744951 2.732443 24 C 1.404498 2.474379 3.732999 4.929008 5.281334 25 C 2.434296 3.758085 4.916207 6.199392 6.644546 26 H 3.418095 4.625030 5.851337 7.065001 7.369696 27 H 2.152255 2.667104 4.001827 4.972091 5.029110 28 H 2.155867 2.766143 2.785619 4.144248 5.268684 29 H 3.405217 4.659102 5.068725 6.477972 7.504731 30 H 6.043263 7.503119 8.273894 9.694175 10.504111 31 H 5.131531 6.531231 7.195784 8.621110 9.510395 32 H 5.118160 6.509576 7.060518 8.463874 9.415636 33 O 2.777555 2.220161 2.984268 3.655715 3.767631 34 H 3.435121 2.520180 2.880036 3.195228 3.203683 35 H 3.209491 2.689661 2.322973 2.818388 3.574170 36 O 3.926214 3.585292 3.293160 3.680800 4.330826 37 H 4.722459 4.160521 3.631419 3.659817 4.239421 11 12 13 14 15 11 C 0.000000 12 C 1.403537 0.000000 13 C 2.431645 1.403225 0.000000 14 C 2.784021 2.399325 1.373583 0.000000 15 H 3.867834 3.380284 2.124773 1.083816 0.000000 16 H 3.407308 2.152453 1.080478 2.139522 2.457194 17 N 2.447938 1.423274 2.447082 3.699433 4.569418 18 O 3.571286 2.300604 2.729614 4.101901 4.755237 19 O 2.733046 2.301969 3.571484 4.700589 5.655804 20 H 1.080560 2.150798 3.406044 3.864423 4.948226 21 H 2.116249 3.377838 3.874533 3.411202 4.313807 22 H 4.574281 4.794190 3.983044 2.611266 2.347922 23 H 4.061635 5.096368 5.126713 4.145925 4.651956 24 C 6.630956 7.563646 7.354905 6.160556 6.307803 25 C 7.998594 8.890999 8.599042 7.351983 7.373175 26 H 8.693855 9.669967 9.475425 8.272256 8.355901 27 H 6.314173 7.386882 7.378432 6.307136 6.627576 28 H 6.528400 6.895396 6.111987 4.743136 4.340756 29 H 8.818622 9.266290 8.492684 7.119146 6.656758 30 H 11.865583 12.505985 11.873739 10.512288 10.143394 31 H 10.862998 11.435522 10.745557 9.375700 8.963948 32 H 10.742235 11.243989 10.499024 9.137063 8.674079 33 O 4.962341 5.885935 5.835973 4.855476 5.228595 34 H 4.269116 5.139641 5.149590 4.302143 4.773978 35 H 4.590149 4.987756 4.503621 3.458175 3.550791 36 O 5.212611 5.544537 5.078504 4.164825 4.209640 37 H 4.893966 5.058092 4.602651 3.896163 3.996207 16 17 18 19 20 16 H 0.000000 17 N 2.663042 0.000000 18 O 2.421705 1.245129 0.000000 19 O 3.901486 1.245105 2.177387 0.000000 20 H 4.292538 2.661097 3.899341 2.422556 0.000000 21 H 4.954789 4.562463 5.650400 4.745249 2.441937 22 H 4.660127 6.190984 6.705806 7.038061 5.537924 23 H 6.149659 6.427191 7.388859 6.772618 4.534974 24 C 8.280805 8.935720 9.817164 9.346838 7.123280 25 C 9.479267 10.274962 11.121088 10.715253 8.503946 26 H 10.387327 11.024144 11.923368 11.380532 9.104302 27 H 8.368098 8.697850 9.670443 8.973196 6.658954 28 H 6.741418 8.301445 8.832463 9.098103 7.400649 29 H 9.093921 10.679741 11.219402 11.445217 9.628564 30 H 12.545642 13.925969 14.571168 14.568215 12.535131 31 H 11.386974 12.856593 13.460320 13.547422 11.584636 32 H 11.095315 12.653596 13.208709 13.385608 11.502090 33 O 6.782323 7.170387 8.071647 7.532796 5.418014 34 H 6.085788 6.373962 7.264312 6.736272 4.732635 35 H 5.243077 6.281898 6.906007 6.959343 5.377456 36 O 5.729424 6.742213 7.312818 7.399229 5.942117 37 H 5.169017 6.146259 6.641300 6.827432 5.625383 21 22 23 24 25 21 H 0.000000 22 H 3.826398 0.000000 23 H 2.107871 3.071944 0.000000 24 C 4.700795 4.108266 2.599047 0.000000 25 C 6.083763 5.090087 3.980936 1.383038 0.000000 26 H 6.707320 6.108835 4.657165 2.151238 1.083249 27 H 4.281354 4.612723 2.329439 1.084193 2.132889 28 H 5.329232 2.147369 3.817387 3.385355 3.855956 29 H 7.392103 4.515451 5.530827 3.857442 3.401792 30 H 10.149730 7.929695 8.069462 5.622264 4.358892 31 H 9.232957 6.764968 7.233730 5.040792 4.028062 32 H 9.210701 6.581550 7.212589 5.030185 4.019029 33 O 3.273598 3.586511 2.332274 3.389837 4.493774 34 H 2.855117 3.537550 2.587651 4.196144 5.372534 35 H 3.770864 2.573188 3.006320 3.968716 4.952003 36 O 4.518344 3.458398 3.802523 4.489982 5.327113 37 H 4.593271 3.813962 4.313295 5.355879 6.260652 26 27 28 29 30 26 H 0.000000 27 H 2.468596 0.000000 28 H 4.939062 4.288782 0.000000 29 H 4.293410 4.941617 2.427886 0.000000 30 H 4.427040 6.491506 5.941786 3.625111 0.000000 31 H 4.460435 6.029008 4.654469 2.338667 1.780100 32 H 4.452316 6.018908 4.650558 2.345505 1.780286 33 O 5.227431 3.431081 3.769400 5.431110 8.080892 34 H 6.127469 4.176649 4.177672 6.100103 8.943407 35 H 5.735219 4.155958 3.765816 5.439079 8.189110 36 O 6.016229 4.643477 4.473757 5.870044 8.370099 37 H 6.946519 5.434988 5.148786 6.706043 9.305057 31 32 33 34 35 31 H 0.000000 32 H 1.786641 0.000000 33 O 6.892148 7.419535 0.000000 34 H 7.702473 8.183981 0.965349 0.000000 35 H 7.529848 6.854108 4.878825 4.964823 0.000000 36 O 7.886323 7.009735 5.791931 5.909749 0.972403 37 H 8.785613 7.903005 6.299952 6.282786 1.532522 36 37 36 O 0.000000 37 H 0.964450 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990888 -0.904754 -0.665937 2 8 0 -6.300929 -0.071607 0.266930 3 6 0 -4.949833 0.055914 0.147565 4 6 0 -4.179523 -0.565115 -0.839001 5 6 0 -2.803352 -0.369019 -0.865318 6 6 0 -2.155895 0.441161 0.073180 7 6 0 -0.706716 0.654773 0.095619 8 6 0 0.208489 -0.210701 -0.473261 9 6 0 1.626950 -0.127067 -0.329120 10 6 0 2.287509 0.882343 0.425115 11 6 0 3.656063 0.915569 0.541456 12 6 0 4.437828 -0.058779 -0.098393 13 6 0 3.823373 -1.065328 -0.858884 14 6 0 2.454373 -1.091578 -0.967873 15 1 0 1.985445 -1.871086 -1.557051 16 1 0 4.433255 -1.808648 -1.351786 17 7 0 5.855789 -0.022925 0.019121 18 8 0 6.531045 -0.895304 -0.558226 19 8 0 6.384494 0.878620 0.695859 20 1 0 4.141297 1.690601 1.117203 21 1 0 1.707926 1.652199 0.916485 22 1 0 -0.147860 -0.977687 -1.152593 23 1 0 -0.371721 1.309807 0.885567 24 6 0 -2.953910 1.062654 1.047619 25 6 0 -4.323406 0.874933 1.092757 26 1 0 -4.926988 1.355092 1.853392 27 1 0 -2.484055 1.703510 1.785193 28 1 0 -2.233948 -0.855820 -1.647143 29 1 0 -4.637012 -1.196856 -1.587081 30 1 0 -8.038998 -0.864567 -0.379809 31 1 0 -6.876971 -0.531999 -1.686655 32 1 0 -6.636443 -1.936772 -0.609231 33 8 0 -0.748705 2.556620 -1.049076 34 1 0 0.176689 2.540797 -1.323471 35 1 0 -0.068889 -1.647942 1.330513 36 8 0 -0.157242 -2.306827 2.040183 37 1 0 0.732076 -2.662207 2.154129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8986031 0.0964302 0.0938726 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.1815557060 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.11D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.44D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002358 0.000045 0.000060 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 27000000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1408. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1961 875. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1408. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-14 for 1400 1274. Error on total polarization charges = 0.02512 SCF Done: E(RB3LYP) = -1012.42266659 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 -0.000037236 -0.000039585 -0.000060903 2 8 0.000078044 0.000016563 0.000064311 3 6 -0.000038216 0.000047185 -0.000011608 4 6 0.000005942 -0.000017188 0.000012620 5 6 0.000027004 0.000003980 -0.000027126 6 6 0.000076959 0.000083562 0.000059423 7 6 0.000103977 -0.000198395 -0.000046248 8 6 -0.000184444 0.000124771 0.000085447 9 6 -0.000005832 0.000014962 0.000009689 10 6 0.000022345 0.000010887 -0.000016885 11 6 0.000016002 -0.000008616 -0.000000414 12 6 0.000028113 -0.000012654 0.000026033 13 6 -0.000106078 -0.000031263 -0.000009132 14 6 0.000012142 0.000009300 -0.000023787 15 1 -0.000005125 0.000002337 -0.000005066 16 1 -0.000022508 0.000013343 0.000011575 17 7 -0.000178315 -0.000038240 -0.000090812 18 8 0.000176513 0.000251893 0.000139770 19 8 0.000033095 -0.000210886 -0.000058913 20 1 0.000013980 0.000006943 0.000009922 21 1 0.000044447 -0.000013030 0.000018182 22 1 -0.000026073 -0.000024669 -0.000022302 23 1 -0.000079064 -0.000020271 -0.000013953 24 6 0.000029738 0.000016286 0.000010435 25 6 -0.000013064 -0.000002328 -0.000011217 26 1 0.000000572 0.000003466 -0.000002827 27 1 -0.000013595 -0.000007514 -0.000001868 28 1 0.000029876 -0.000020990 0.000001292 29 1 -0.000002863 0.000006829 -0.000006553 30 1 0.000002106 0.000013328 -0.000001041 31 1 0.000002051 0.000006132 -0.000006162 32 1 -0.000005342 0.000003423 -0.000003531 33 8 -0.000116313 0.000005617 0.000009334 34 1 0.000146725 -0.000027852 0.000001682 35 1 0.000030629 -0.000001109 0.000056797 36 8 -0.000078144 0.000019341 -0.000095248 37 1 0.000031952 0.000014445 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251893 RMS 0.000063133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378391 RMS 0.000059257 Search for a saddle point. Step number 115 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 62 87 89 90 91 92 93 95 96 97 98 99 110 112 113 114 115 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04793 0.00014 0.00066 0.00193 0.00310 Eigenvalues --- 0.00382 0.00519 0.00605 0.00820 0.00891 Eigenvalues --- 0.01214 0.01235 0.01418 0.01479 0.01535 Eigenvalues --- 0.01679 0.01705 0.01718 0.01744 0.01835 Eigenvalues --- 0.01915 0.02104 0.02118 0.02218 0.02334 Eigenvalues --- 0.02355 0.02496 0.02618 0.02681 0.02711 Eigenvalues --- 0.02725 0.02859 0.03260 0.03843 0.04660 Eigenvalues --- 0.06258 0.07328 0.08412 0.08495 0.08590 Eigenvalues --- 0.10252 0.10437 0.10498 0.10815 0.11109 Eigenvalues --- 0.11256 0.11570 0.11801 0.11913 0.12598 Eigenvalues --- 0.12837 0.14087 0.14822 0.15485 0.15651 Eigenvalues --- 0.16319 0.16763 0.17100 0.17365 0.18038 Eigenvalues --- 0.18843 0.19339 0.19410 0.19845 0.22314 Eigenvalues --- 0.23216 0.23970 0.25753 0.27811 0.27957 Eigenvalues --- 0.29234 0.30247 0.30742 0.32092 0.33048 Eigenvalues --- 0.33271 0.33483 0.33803 0.33881 0.34203 Eigenvalues --- 0.34661 0.34702 0.34805 0.35196 0.35321 Eigenvalues --- 0.35751 0.35863 0.36029 0.36677 0.37655 Eigenvalues --- 0.39082 0.39298 0.41224 0.41741 0.42736 Eigenvalues --- 0.43037 0.43105 0.43478 0.43876 0.45004 Eigenvalues --- 0.45853 0.47761 0.48221 0.48778 0.55123 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D23 1 0.84949 -0.18498 -0.17472 -0.15017 -0.13840 D32 D36 D37 D26 R14 1 -0.13523 0.11808 0.11277 -0.11254 -0.11196 RFO step: Lambda0=1.990143869D-09 Lambda=-7.29395818D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01155857 RMS(Int)= 0.00049160 Iteration 2 RMS(Cart)= 0.00050636 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69935 0.00007 0.00000 0.00033 0.00033 2.69968 R2 2.05452 -0.00000 0.00000 -0.00001 -0.00001 2.05451 R3 2.06473 0.00000 0.00000 -0.00001 -0.00001 2.06471 R4 2.06483 0.00000 0.00000 -0.00002 -0.00002 2.06481 R5 2.57445 -0.00004 0.00000 -0.00015 -0.00015 2.57430 R6 2.64046 0.00001 0.00000 0.00001 0.00001 2.64047 R7 2.64331 0.00000 0.00000 0.00002 0.00002 2.64333 R8 2.62733 -0.00000 0.00000 0.00002 0.00002 2.62735 R9 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R10 2.64317 -0.00001 0.00000 0.00003 0.00003 2.64320 R11 2.04619 0.00003 0.00000 0.00002 0.00002 2.04621 R12 2.76847 -0.00015 0.00000 -0.00029 -0.00029 2.76818 R13 2.65412 -0.00000 0.00000 -0.00002 -0.00002 2.65409 R14 2.61184 -0.00025 0.00000 -0.00045 -0.00045 2.61139 R15 2.03995 -0.00005 0.00000 -0.00011 -0.00011 2.03984 R16 4.19550 -0.00002 0.00000 -0.00114 -0.00114 4.19436 R17 2.69894 0.00003 0.00000 -0.00009 -0.00009 2.69885 R18 2.04993 0.00004 0.00000 0.00010 0.00010 2.05004 R19 4.38978 -0.00005 0.00000 -0.00203 -0.00203 4.38775 R20 2.68854 0.00002 0.00000 0.00006 0.00006 2.68860 R21 2.68774 -0.00000 0.00000 0.00009 0.00009 2.68784 R22 2.59628 -0.00003 0.00000 -0.00007 -0.00007 2.59621 R23 2.04409 -0.00003 0.00000 -0.00007 -0.00007 2.04401 R24 2.65230 -0.00003 0.00000 -0.00001 -0.00001 2.65229 R25 2.04196 0.00002 0.00000 0.00003 0.00003 2.04199 R26 2.65171 0.00006 0.00000 0.00013 0.00013 2.65184 R27 2.68960 0.00003 0.00000 -0.00017 -0.00017 2.68943 R28 2.59569 -0.00001 0.00000 -0.00008 -0.00008 2.59562 R29 2.04181 -0.00003 0.00000 -0.00003 -0.00003 2.04178 R30 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04811 R31 2.35295 -0.00015 0.00000 -0.00023 -0.00023 2.35273 R32 2.35291 -0.00018 0.00000 -0.00013 -0.00013 2.35277 R33 2.61356 0.00001 0.00000 -0.00001 -0.00001 2.61356 R34 2.04883 -0.00001 0.00000 -0.00006 -0.00006 2.04877 R35 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04705 R36 1.82424 0.00014 0.00000 0.00034 0.00034 1.82459 R37 1.83757 -0.00010 0.00000 -0.00002 -0.00002 1.83756 R38 1.82255 0.00003 0.00000 0.00008 0.00008 1.82263 A1 1.84649 -0.00001 0.00000 -0.00015 -0.00015 1.84635 A2 1.93987 0.00000 0.00000 -0.00010 -0.00010 1.93978 A3 1.93940 0.00001 0.00000 -0.00000 -0.00000 1.93940 A4 1.91109 0.00000 0.00000 0.00011 0.00011 1.91120 A5 1.91131 0.00000 0.00000 0.00004 0.00004 1.91135 A6 1.91441 0.00000 0.00000 0.00009 0.00009 1.91449 A7 2.06736 0.00001 0.00000 0.00003 0.00003 2.06739 A8 2.17366 -0.00001 0.00000 -0.00002 -0.00002 2.17364 A9 2.02611 0.00000 0.00000 0.00004 0.00004 2.02615 A10 2.08341 0.00001 0.00000 -0.00001 -0.00001 2.08340 A11 2.09020 -0.00001 0.00000 0.00000 0.00000 2.09020 A12 2.11200 0.00000 0.00000 -0.00002 -0.00002 2.11198 A13 2.08099 0.00000 0.00000 0.00002 0.00002 2.08101 A14 2.12608 -0.00002 0.00000 -0.00002 -0.00002 2.12606 A15 2.06096 0.00002 0.00000 -0.00001 -0.00001 2.06095 A16 2.09609 -0.00001 0.00000 0.00003 0.00003 2.09612 A17 2.15631 -0.00012 0.00000 -0.00030 -0.00030 2.15602 A18 2.04747 0.00004 0.00000 0.00003 0.00003 2.04750 A19 2.07933 0.00008 0.00000 0.00026 0.00026 2.07959 A20 2.16206 -0.00004 0.00000 0.00008 0.00008 2.16213 A21 1.98959 -0.00004 0.00000 -0.00059 -0.00059 1.98900 A22 1.66925 0.00008 0.00000 0.00013 0.00013 1.66939 A23 2.06653 0.00008 0.00000 0.00067 0.00067 2.06720 A24 1.91423 -0.00008 0.00000 -0.00075 -0.00075 1.91348 A25 1.43374 -0.00000 0.00000 0.00021 0.00021 1.43395 A26 2.18884 0.00002 0.00000 0.00034 0.00034 2.18918 A27 2.07485 -0.00002 0.00000 -0.00034 -0.00034 2.07451 A28 1.55955 -0.00004 0.00000 -0.00076 -0.00076 1.55879 A29 2.01624 -0.00001 0.00000 -0.00014 -0.00014 2.01610 A30 1.64733 0.00005 0.00000 0.00051 0.00051 1.64784 A31 1.58039 0.00001 0.00000 0.00202 0.00202 1.58241 A32 2.16057 0.00007 0.00000 0.00047 0.00047 2.16104 A33 2.08604 -0.00004 0.00000 -0.00030 -0.00030 2.08574 A34 2.03657 -0.00002 0.00000 -0.00017 -0.00017 2.03640 A35 2.12297 0.00001 0.00000 0.00005 0.00005 2.12302 A36 2.09094 0.00003 0.00000 0.00037 0.00037 2.09131 A37 2.06924 -0.00004 0.00000 -0.00041 -0.00041 2.06883 A38 2.09375 0.00003 0.00000 0.00013 0.00013 2.09388 A39 2.10572 -0.00001 0.00000 -0.00003 -0.00003 2.10569 A40 2.08369 -0.00002 0.00000 -0.00010 -0.00010 2.08359 A41 2.09570 -0.00003 0.00000 -0.00015 -0.00015 2.09555 A42 2.09415 -0.00021 0.00000 -0.00071 -0.00071 2.09344 A43 2.09332 0.00024 0.00000 0.00086 0.00086 2.09418 A44 2.08649 0.00000 0.00000 0.00002 0.00002 2.08650 A45 2.08696 0.00001 0.00000 0.00004 0.00004 2.08700 A46 2.10974 -0.00001 0.00000 -0.00006 -0.00006 2.10968 A47 2.13083 0.00001 0.00000 0.00013 0.00013 2.13096 A48 2.07164 -0.00001 0.00000 -0.00011 -0.00011 2.07154 A49 2.08071 -0.00000 0.00000 -0.00002 -0.00002 2.08068 A50 2.07643 0.00038 0.00000 0.00120 0.00120 2.07763 A51 2.07848 -0.00004 0.00000 -0.00013 -0.00013 2.07836 A52 2.12827 -0.00034 0.00000 -0.00107 -0.00107 2.12720 A53 2.12375 -0.00003 0.00000 -0.00003 -0.00003 2.12372 A54 2.07981 0.00002 0.00000 0.00011 0.00011 2.07991 A55 2.07962 0.00000 0.00000 -0.00008 -0.00008 2.07955 A56 2.09540 0.00000 0.00000 0.00003 0.00003 2.09543 A57 2.07657 -0.00000 0.00000 -0.00001 -0.00001 2.07656 A58 2.11121 -0.00000 0.00000 -0.00002 -0.00002 2.11119 A59 1.68543 -0.00007 0.00000 -0.00093 -0.00093 1.68450 A60 1.82567 -0.00003 0.00000 -0.00014 -0.00014 1.82553 A61 3.16237 -0.00006 0.00000 -0.00326 -0.00326 3.15911 A62 3.06272 -0.00002 0.00000 -0.00365 -0.00365 3.05907 D1 3.13375 0.00000 0.00000 0.00134 0.00134 3.13509 D2 -1.07646 0.00000 0.00000 0.00133 0.00133 -1.07513 D3 1.06077 0.00001 0.00000 0.00138 0.00138 1.06214 D4 0.01097 -0.00003 0.00000 -0.00258 -0.00258 0.00840 D5 -3.13327 -0.00002 0.00000 -0.00204 -0.00204 -3.13531 D6 -3.13783 0.00001 0.00000 0.00034 0.00034 -3.13748 D7 0.00596 0.00001 0.00000 0.00027 0.00027 0.00623 D8 0.00650 -0.00000 0.00000 -0.00021 -0.00021 0.00629 D9 -3.13290 -0.00000 0.00000 -0.00029 -0.00029 -3.13319 D10 -3.14103 -0.00001 0.00000 -0.00045 -0.00045 -3.14148 D11 0.00005 -0.00001 0.00000 -0.00042 -0.00042 -0.00037 D12 -0.00194 -0.00000 0.00000 0.00005 0.00005 -0.00189 D13 3.13914 0.00000 0.00000 0.00008 0.00008 3.13923 D14 -0.00193 0.00000 0.00000 0.00018 0.00018 -0.00175 D15 -3.13181 -0.00001 0.00000 -0.00048 -0.00048 -3.13229 D16 3.13751 0.00001 0.00000 0.00025 0.00025 3.13776 D17 0.00763 -0.00001 0.00000 -0.00041 -0.00041 0.00722 D18 3.12165 -0.00001 0.00000 -0.00003 -0.00002 3.12162 D19 -0.00699 -0.00000 0.00000 0.00001 0.00001 -0.00698 D20 -0.03189 0.00001 0.00000 0.00065 0.00065 -0.03124 D21 3.12266 0.00001 0.00000 0.00069 0.00069 3.12335 D22 -0.38838 0.00004 0.00000 0.00501 0.00501 -0.38337 D23 3.14036 0.00002 0.00000 0.00444 0.00444 -3.13838 D24 1.67608 -0.00002 0.00000 0.00418 0.00418 1.68026 D25 2.74003 0.00004 0.00000 0.00497 0.00497 2.74500 D26 -0.01441 0.00001 0.00000 0.00440 0.00440 -0.01001 D27 -1.47869 -0.00002 0.00000 0.00414 0.00414 -1.47455 D28 0.01167 -0.00000 0.00000 -0.00017 -0.00017 0.01150 D29 -3.13328 -0.00000 0.00000 -0.00006 -0.00006 -3.13335 D30 -3.11756 0.00001 0.00000 -0.00013 -0.00013 -3.11769 D31 0.02067 0.00001 0.00000 -0.00002 -0.00002 0.02065 D32 -2.99640 -0.00002 0.00000 -0.00107 -0.00107 -2.99747 D33 0.23587 0.00000 0.00000 0.00093 0.00093 0.23680 D34 -1.33968 0.00002 0.00000 -0.00097 -0.00097 -1.34064 D35 -0.25775 -0.00002 0.00000 -0.00075 -0.00075 -0.25850 D36 2.97453 0.00001 0.00000 0.00125 0.00125 2.97578 D37 1.39897 0.00002 0.00000 -0.00064 -0.00064 1.39833 D38 1.34147 -0.00004 0.00000 -0.00066 -0.00066 1.34081 D39 -1.70944 -0.00001 0.00000 0.00134 0.00134 -1.70810 D40 2.99819 0.00000 0.00000 -0.00055 -0.00055 2.99764 D41 -2.79628 -0.00002 0.00000 -0.01143 -0.01143 -2.80771 D42 -0.54370 -0.00005 0.00000 -0.01159 -0.01159 -0.55529 D43 1.50581 0.00003 0.00000 -0.01083 -0.01083 1.49498 D44 -0.00789 0.00001 0.00000 0.00303 0.00303 -0.00485 D45 3.13726 0.00002 0.00000 0.00348 0.00348 3.14074 D46 3.04572 -0.00001 0.00000 0.00108 0.00108 3.04681 D47 -0.09232 0.00000 0.00000 0.00153 0.00153 -0.09079 D48 -1.61938 0.00002 0.00000 0.00357 0.00357 -1.61581 D49 1.52577 0.00004 0.00000 0.00401 0.00401 1.52978 D50 -2.51598 0.00000 0.00000 0.08760 0.08760 -2.42838 D51 -0.32438 0.00002 0.00000 0.08799 0.08799 -0.23639 D52 1.69240 0.00002 0.00000 0.08793 0.08794 1.78034 D53 3.13401 0.00001 0.00000 0.00070 0.00070 3.13471 D54 -0.01651 0.00002 0.00000 0.00118 0.00118 -0.01533 D55 -0.01104 -0.00000 0.00000 0.00027 0.00027 -0.01077 D56 3.12162 0.00000 0.00000 0.00075 0.00075 3.12237 D57 -3.13549 -0.00001 0.00000 -0.00063 -0.00063 -3.13612 D58 0.00444 -0.00001 0.00000 -0.00045 -0.00045 0.00398 D59 0.00940 0.00000 0.00000 -0.00022 -0.00022 0.00919 D60 -3.13385 0.00001 0.00000 -0.00004 -0.00004 -3.13389 D61 0.00555 0.00000 0.00000 -0.00009 -0.00009 0.00545 D62 3.13995 -0.00000 0.00000 -0.00002 -0.00002 3.13993 D63 -3.12723 -0.00000 0.00000 -0.00057 -0.00057 -3.12780 D64 0.00718 -0.00001 0.00000 -0.00050 -0.00050 0.00668 D65 0.00212 -0.00000 0.00000 -0.00014 -0.00014 0.00197 D66 3.13893 -0.00001 0.00000 -0.00035 -0.00034 3.13858 D67 -3.13238 -0.00000 0.00000 -0.00021 -0.00021 -3.13259 D68 0.00443 -0.00000 0.00000 -0.00042 -0.00042 0.00401 D69 -0.00375 0.00000 0.00000 0.00019 0.00019 -0.00355 D70 3.13665 0.00000 0.00000 0.00012 0.00012 3.13677 D71 -3.14056 0.00001 0.00000 0.00040 0.00040 -3.14016 D72 -0.00016 0.00000 0.00000 0.00033 0.00033 0.00017 D73 -3.13946 -0.00001 0.00000 0.00042 0.00042 -3.13904 D74 0.00253 0.00003 0.00000 0.00084 0.00084 0.00337 D75 -0.00264 -0.00002 0.00000 0.00021 0.00021 -0.00243 D76 3.13934 0.00002 0.00000 0.00064 0.00064 3.13998 D77 -0.00226 -0.00000 0.00000 -0.00001 -0.00001 -0.00226 D78 3.14101 -0.00001 0.00000 -0.00018 -0.00018 3.14082 D79 3.14055 0.00000 0.00000 0.00007 0.00007 3.14061 D80 0.00062 -0.00000 0.00000 -0.00011 -0.00011 0.00052 D81 -0.00738 0.00000 0.00000 0.00014 0.00014 -0.00724 D82 3.13473 -0.00000 0.00000 0.00011 0.00011 3.13484 D83 3.13757 0.00000 0.00000 0.00003 0.00003 3.13761 D84 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00350 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.110356 0.001800 NO RMS Displacement 0.011576 0.001200 NO Predicted change in Energy=-3.734921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.079143 -0.921963 -0.266617 2 8 0 -6.358086 0.069665 0.466645 3 6 0 -5.009246 0.151361 0.294276 4 6 0 -4.269296 -0.666079 -0.564001 5 6 0 -2.892315 -0.499173 -0.659318 6 6 0 -2.214296 0.473284 0.082998 7 6 0 -0.763099 0.665724 0.030078 8 6 0 0.128664 -0.307510 -0.378813 9 6 0 1.551104 -0.218062 -0.287562 10 6 0 2.241424 0.908228 0.240777 11 6 0 3.612835 0.943375 0.314734 12 6 0 4.367892 -0.147378 -0.143582 13 6 0 3.723526 -1.272904 -0.679504 14 6 0 2.351938 -1.299750 -0.747643 15 1 0 1.859905 -2.171448 -1.163216 16 1 0 4.312713 -2.106279 -1.034104 17 7 0 5.788660 -0.108886 -0.070105 18 8 0 6.441867 -1.084612 -0.484019 19 8 0 6.342867 0.898806 0.406885 20 1 0 4.120756 1.807858 0.717632 21 1 0 1.683043 1.766792 0.588675 22 1 0 -0.252588 -1.186776 -0.887144 23 1 0 -0.402396 1.458085 0.668233 24 6 0 -2.982179 1.288995 0.930082 25 6 0 -4.351957 1.134075 1.041847 26 1 0 -4.932102 1.765727 1.703570 27 1 0 -2.488336 2.057814 1.513553 28 1 0 -2.346844 -1.141457 -1.339324 29 1 0 -4.751032 -1.428444 -1.159612 30 1 0 -8.119560 -0.809567 0.028178 31 1 0 -6.985689 -0.761462 -1.343314 32 1 0 -6.734505 -1.927329 -0.012941 33 8 0 -0.814545 2.305587 -1.464793 34 1 0 0.106764 2.228896 -1.743286 35 1 0 -0.116718 -1.356851 1.677853 36 8 0 -0.196261 -1.864863 2.503169 37 1 0 0.705964 -2.136399 2.709335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428609 0.000000 3 C 2.398146 1.362261 0.000000 4 C 2.837103 2.442661 1.397274 0.000000 5 C 4.226405 3.688216 2.411210 1.390331 0.000000 6 C 5.073035 4.181039 2.821350 2.437167 1.398719 7 C 6.519294 5.643559 4.285340 3.797374 2.523056 8 C 7.234821 6.552479 5.202089 4.416438 3.040021 9 C 8.658931 7.950277 6.596454 5.844159 4.467795 10 C 9.512099 8.643250 7.290262 6.746524 5.398724 11 C 10.869032 10.010280 8.658406 8.092621 6.733996 12 C 11.473872 10.745515 9.392108 8.662957 7.286998 13 C 10.816252 10.234992 8.901578 8.016657 6.660962 14 C 9.450895 8.900243 7.574850 6.654022 5.305744 15 H 9.070375 8.672624 7.396281 6.339740 5.063004 16 H 11.478939 10.993313 9.682998 8.714703 7.391595 17 N 12.894963 12.159910 10.807186 10.085478 8.709696 18 O 13.523737 12.887006 11.543889 10.719636 9.354166 19 O 13.561681 12.728129 11.377251 10.770771 9.401049 20 H 11.569720 10.624992 9.288711 8.840584 7.510096 21 H 9.205261 8.219177 6.890792 6.532829 5.256042 22 H 6.859814 6.378753 5.080567 4.063187 2.737309 23 H 7.149653 6.118709 4.803170 4.580764 3.434086 24 C 4.806822 3.619155 2.409867 2.776918 2.394121 25 C 3.657447 2.342729 1.398791 2.413740 2.773449 26 H 3.964228 2.537724 2.144350 3.390410 3.856650 27 H 5.755310 4.474787 3.387652 3.861042 3.379756 28 H 4.857318 4.562719 3.380594 2.126718 1.082809 29 H 2.544418 2.733434 2.162464 1.080750 2.137445 30 H 1.087200 2.016951 3.266228 3.898178 5.281391 31 H 1.092598 2.088208 2.724202 2.827582 4.158409 32 H 1.092652 2.087984 2.718797 2.823415 4.149682 33 O 7.148280 6.281772 5.032945 4.645163 3.582262 34 H 7.984092 7.165219 5.885692 5.377871 4.196644 35 H 7.241923 6.515876 5.303378 4.769379 3.728527 36 O 7.478960 6.771847 5.666498 5.237770 4.374373 37 H 8.422531 7.732863 6.612864 6.134312 5.193836 6 7 8 9 10 6 C 0.000000 7 C 1.464858 0.000000 8 C 2.512443 1.381888 0.000000 9 C 3.846234 2.497500 1.428168 0.000000 10 C 4.479678 3.021648 2.515087 1.422748 0.000000 11 C 5.850654 4.393964 3.766320 2.441809 1.373854 12 C 6.615268 5.197919 4.248768 2.821351 2.404975 13 C 6.236050 4.938784 3.734359 2.446575 2.793006 14 C 4.968311 3.764491 2.462423 1.422343 2.421643 15 H 5.014656 4.043964 2.662095 2.162833 3.406047 16 H 7.106611 5.880506 4.601222 3.427706 3.873347 17 N 8.025563 6.598151 5.671887 4.244536 3.703249 18 O 8.813497 7.432329 6.361721 4.970822 4.705366 19 O 8.573857 7.119766 6.378781 4.968968 4.104817 20 H 6.505132 5.062533 4.649062 3.423139 2.137432 21 H 4.137405 2.740071 2.766740 2.173670 1.081644 22 H 2.746866 2.129242 1.084833 2.133356 3.446932 23 H 2.143669 1.079437 2.120296 2.745756 2.734016 24 C 1.404486 2.474428 3.733548 4.929963 5.282627 25 C 2.434262 3.758049 4.916544 6.200140 6.645705 26 H 3.418060 4.625059 5.852007 7.066257 7.371196 27 H 2.152283 2.667406 4.003060 4.974003 5.031116 28 H 2.155912 2.765757 2.783197 4.141601 5.267839 29 H 3.405242 4.658810 5.067305 6.476297 7.504370 30 H 6.043248 7.502933 8.273506 9.693880 10.504570 31 H 5.130805 6.530214 7.193772 8.618976 9.509828 32 H 5.119027 6.510259 7.061216 8.464534 9.416584 33 O 2.777103 2.219558 2.982829 3.653898 3.768358 34 H 3.435813 2.518926 2.880212 3.192625 3.199601 35 H 3.208238 2.687709 2.321897 2.818037 3.571639 36 O 3.923853 3.583483 3.291921 3.681497 4.330214 37 H 4.715507 4.145896 3.635212 3.657277 4.209652 11 12 13 14 15 11 C 0.000000 12 C 1.403534 0.000000 13 C 2.431595 1.403292 0.000000 14 C 2.783903 2.399358 1.373542 0.000000 15 H 3.867716 3.380312 2.124722 1.083815 0.000000 16 H 3.407284 2.152526 1.080461 2.139436 2.457068 17 N 2.447359 1.423187 2.447668 3.699766 4.569920 18 O 3.571297 2.301234 2.731858 4.104059 4.757825 19 O 2.731951 2.301748 3.571766 4.700436 5.655849 20 H 1.080574 2.150747 3.406005 3.864321 4.948122 21 H 2.115929 3.377671 3.874481 3.411282 4.313946 22 H 4.574227 4.793962 3.982464 2.610705 2.347003 23 H 4.063492 5.098255 5.128151 4.146892 4.652496 24 C 6.632671 7.565677 7.356669 6.161913 6.308910 25 C 8.000186 8.892870 8.600583 7.353094 7.374010 26 H 8.696038 9.672737 9.477986 8.274228 8.357702 27 H 6.316916 7.390320 7.381762 6.309873 6.630154 28 H 6.526883 6.892436 6.107539 4.738533 4.334586 29 H 8.817795 9.264353 8.489573 7.116072 6.652561 30 H 11.866087 12.506177 11.873255 10.511634 10.142182 31 H 10.862059 11.433297 10.741951 9.372079 8.959076 32 H 10.743173 11.244933 10.499667 9.137675 8.674481 33 O 4.962260 5.883901 5.832355 4.851740 5.223742 34 H 4.263865 5.134486 5.145407 4.299240 4.772108 35 H 4.588977 4.989207 4.506846 3.461294 3.555599 36 O 5.213891 5.548562 5.083754 4.168987 4.214759 37 H 4.865082 5.050254 4.619041 3.919172 4.040973 16 17 18 19 20 16 H 0.000000 17 N 2.664074 0.000000 18 O 2.424808 1.245009 0.000000 19 O 3.902373 1.245034 2.176571 0.000000 20 H 4.292539 2.660139 3.898449 2.420891 0.000000 21 H 4.954720 4.561606 5.650451 4.743460 2.441468 22 H 4.659298 6.190805 6.707360 7.037343 5.537985 23 H 6.151007 6.428819 7.391680 6.773453 4.536925 24 C 8.282594 8.937677 9.820710 9.347860 7.125030 25 C 9.480822 10.276843 11.124634 10.716240 8.505644 26 H 10.390087 11.027005 11.927999 11.382349 9.106486 27 H 8.371648 8.701219 9.675415 8.975420 6.661536 28 H 6.736003 8.298406 8.830415 9.095219 7.399958 29 H 9.089923 10.677704 11.218541 11.443104 9.628413 30 H 12.544772 13.926205 14.573028 14.567902 12.536012 31 H 11.382357 12.854218 13.458904 13.545114 11.584561 32 H 11.095757 12.654630 13.211695 13.385850 11.503133 33 O 6.777819 7.167785 8.069132 7.530654 5.419216 34 H 6.081669 6.367786 7.259382 6.729143 4.727106 35 H 5.247496 6.283810 6.911067 6.959138 5.375277 36 O 5.735976 6.747182 7.320985 7.402194 5.942530 37 H 5.198354 6.137580 6.648636 6.803560 5.584340 21 22 23 24 25 21 H 0.000000 22 H 3.827305 0.000000 23 H 2.109664 3.071958 0.000000 24 C 4.702036 4.108822 2.598546 0.000000 25 C 6.084975 5.090401 3.980403 1.383034 0.000000 26 H 6.708437 6.109577 4.656695 2.151222 1.083250 27 H 4.282580 4.614030 2.329246 1.084160 2.132812 28 H 5.330579 2.142995 3.816907 3.385402 3.855969 29 H 7.393467 4.513164 5.530254 3.857478 3.401792 30 H 10.151000 7.929019 8.068862 5.622284 4.358910 31 H 9.234260 6.761926 7.232736 5.039920 4.027232 32 H 9.212143 6.582394 7.212534 5.031301 4.020113 33 O 3.277952 3.584142 2.331936 3.386373 4.490987 34 H 2.852409 3.539623 2.582405 4.191883 5.369897 35 H 3.765978 2.574218 3.004132 3.971213 4.954439 36 O 4.515084 3.457918 3.801508 4.492523 5.329063 37 H 4.548272 3.841259 4.279588 5.338676 6.249726 26 27 28 29 30 26 H 0.000000 27 H 2.468484 0.000000 28 H 4.939077 4.288853 0.000000 29 H 4.293405 4.941619 2.427917 0.000000 30 H 4.427072 6.491448 5.941756 3.625028 0.000000 31 H 4.459531 6.027952 4.654385 2.339295 1.780159 32 H 4.453509 6.020092 4.650641 2.344761 1.780297 33 O 5.223433 3.425421 3.774360 5.434341 8.080619 34 H 6.122541 4.167831 4.188396 6.108600 8.946661 35 H 5.739258 4.160709 3.758086 5.434446 8.189409 36 O 6.020692 4.649768 4.462406 5.861090 8.367670 37 H 6.930075 5.406002 5.167318 6.726720 9.318741 31 32 33 34 35 31 H 0.000000 32 H 1.786681 0.000000 33 O 6.892357 7.421010 0.000000 34 H 7.707471 8.189705 0.965530 0.000000 35 H 7.527596 6.854147 4.876130 4.961020 0.000000 36 O 7.880943 7.005951 5.789616 5.906189 0.972393 37 H 8.802042 7.925596 6.282239 6.264238 1.532467 36 37 36 O 0.000000 37 H 0.964492 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990453 -0.907258 -0.665748 2 8 0 -6.301288 -0.069501 0.263842 3 6 0 -4.950100 0.057112 0.145455 4 6 0 -4.178408 -0.571383 -0.835290 5 6 0 -2.802136 -0.375831 -0.860898 6 6 0 -2.155927 0.440947 0.072752 7 6 0 -0.706834 0.654056 0.095582 8 6 0 0.208321 -0.212848 -0.470620 9 6 0 1.626777 -0.128982 -0.327052 10 6 0 2.288074 0.880276 0.426803 11 6 0 3.656716 0.913728 0.541589 12 6 0 4.438084 -0.060217 -0.099350 13 6 0 3.822890 -1.066811 -0.859306 14 6 0 2.453815 -1.093248 -0.966785 15 1 0 1.984384 -1.872668 -1.555677 16 1 0 4.432278 -1.809962 -1.353034 17 7 0 5.856025 -0.022912 0.016888 18 8 0 6.532870 -0.893602 -0.560890 19 8 0 6.384190 0.878627 0.693925 20 1 0 4.142431 1.688679 1.117064 21 1 0 1.709271 1.649735 0.919625 22 1 0 -0.148082 -0.980652 -1.149087 23 1 0 -0.372759 1.311258 0.884039 24 6 0 -2.955254 1.069644 1.041462 25 6 0 -4.324885 0.882734 1.085706 26 1 0 -4.929520 1.368591 1.841875 27 1 0 -2.486462 1.715634 1.775174 28 1 0 -2.231578 -0.868912 -1.637950 29 1 0 -4.634905 -1.208572 -1.579348 30 1 0 -8.039028 -0.864187 -0.381778 31 1 0 -6.874078 -0.540340 -1.688294 32 1 0 -6.637309 -1.939330 -0.602477 33 8 0 -0.746959 2.551843 -1.054736 34 1 0 0.181652 2.539486 -1.318892 35 1 0 -0.070036 -1.643025 1.337229 36 8 0 -0.161555 -2.302027 2.046376 37 1 0 0.739425 -2.599593 2.219389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8990528 0.0964189 0.0938724 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.2315469397 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.33D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001747 0.000045 0.000027 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= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 798. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1904 1508. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 798. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1971 826. Error on total polarization charges = 0.02512 SCF Done: E(RB3LYP) = -1012.42266921 A.U. after 12 cycles NFock= 12 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 0.000006127 0.000022234 -0.000004116 2 8 -0.000007103 -0.000019895 0.000006827 3 6 0.000002516 0.000005149 -0.000010743 4 6 0.000003483 -0.000002603 -0.000006343 5 6 -0.000000982 0.000010711 -0.000007689 6 6 -0.000010830 0.000005388 0.000003323 7 6 0.000006534 0.000007877 0.000031671 8 6 -0.000053268 -0.000028550 0.000000128 9 6 0.000031695 -0.000008719 -0.000018933 10 6 -0.000005006 -0.000004554 0.000004428 11 6 0.000000159 -0.000000559 0.000003224 12 6 -0.000007755 -0.000003718 -0.000002892 13 6 0.000016903 0.000002697 0.000001510 14 6 -0.000001135 -0.000001106 -0.000003731 15 1 0.000000441 0.000000715 0.000001351 16 1 0.000004070 -0.000006032 -0.000001467 17 7 0.000040427 0.000002618 0.000021491 18 8 -0.000044153 -0.000049016 -0.000026306 19 8 -0.000003718 0.000033168 0.000019790 20 1 -0.000001008 -0.000007555 0.000002865 21 1 -0.000014003 0.000003851 0.000010487 22 1 0.000027387 -0.000005618 0.000010777 23 1 0.000007901 0.000003567 0.000004771 24 6 0.000000376 -0.000010084 0.000010121 25 6 0.000000309 0.000008351 -0.000004339 26 1 0.000000109 0.000001418 -0.000000813 27 1 0.000005225 -0.000000058 0.000003529 28 1 -0.000000458 -0.000002751 0.000001561 29 1 0.000000872 0.000006526 -0.000004083 30 1 -0.000000463 0.000007253 -0.000005947 31 1 0.000001299 0.000005060 -0.000003200 32 1 -0.000003105 0.000004511 -0.000003066 33 8 0.000047665 0.000000646 -0.000013624 34 1 -0.000034238 -0.000000746 0.000014317 35 1 0.000004886 0.000007215 0.000022702 36 8 -0.000009974 0.000010297 -0.000052852 37 1 -0.000011185 0.000002312 -0.000004729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053268 RMS 0.000015449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084026 RMS 0.000014417 Search for a saddle point. Step number 116 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 62 86 87 88 89 90 91 92 93 95 97 98 99 110 112 113 114 115 116 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04784 0.00012 0.00068 0.00226 0.00329 Eigenvalues --- 0.00425 0.00514 0.00625 0.00761 0.00912 Eigenvalues --- 0.01188 0.01215 0.01417 0.01454 0.01525 Eigenvalues --- 0.01656 0.01701 0.01716 0.01743 0.01786 Eigenvalues --- 0.01913 0.02046 0.02113 0.02215 0.02297 Eigenvalues --- 0.02339 0.02413 0.02540 0.02631 0.02686 Eigenvalues --- 0.02711 0.02738 0.02885 0.03784 0.04651 Eigenvalues --- 0.06237 0.07314 0.08411 0.08492 0.08503 Eigenvalues --- 0.10250 0.10436 0.10507 0.10815 0.11108 Eigenvalues --- 0.11256 0.11570 0.11802 0.11912 0.12598 Eigenvalues --- 0.12828 0.14088 0.14820 0.15484 0.15650 Eigenvalues --- 0.16319 0.16763 0.17100 0.17365 0.18038 Eigenvalues --- 0.18843 0.19340 0.19410 0.19845 0.22306 Eigenvalues --- 0.23188 0.23970 0.25623 0.27815 0.27957 Eigenvalues --- 0.29162 0.30246 0.30747 0.32048 0.33047 Eigenvalues --- 0.33259 0.33483 0.33796 0.33881 0.34189 Eigenvalues --- 0.34659 0.34698 0.34799 0.35196 0.35320 Eigenvalues --- 0.35748 0.35852 0.36029 0.36680 0.37618 Eigenvalues --- 0.39082 0.39272 0.41207 0.41741 0.42742 Eigenvalues --- 0.43037 0.43097 0.43475 0.43879 0.44989 Eigenvalues --- 0.45849 0.47770 0.48221 0.48778 0.55126 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D23 1 0.84953 -0.18492 -0.17493 -0.15106 -0.14043 D32 D36 D26 D37 R14 1 -0.13588 0.11722 -0.11445 0.11366 -0.11180 RFO step: Lambda0=3.474015034D-09 Lambda=-7.21589026D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00379557 RMS(Int)= 0.00003910 Iteration 2 RMS(Cart)= 0.00003979 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 2.69968 -0.00002 0.00000 -0.00006 -0.00006 2.69962 R2 2.05451 -0.00000 0.00000 0.00000 0.00000 2.05451 R3 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R4 2.06481 0.00000 0.00000 0.00001 0.00001 2.06482 R5 2.57430 0.00000 0.00000 0.00003 0.00003 2.57433 R6 2.64047 0.00000 0.00000 -0.00000 -0.00000 2.64046 R7 2.64333 0.00000 0.00000 0.00001 0.00001 2.64334 R8 2.62735 -0.00000 0.00000 -0.00001 -0.00001 2.62734 R9 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R10 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64319 R11 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04620 R12 2.76818 0.00000 0.00000 0.00008 0.00008 2.76826 R13 2.65409 -0.00000 0.00000 0.00000 0.00000 2.65409 R14 2.61139 0.00000 0.00000 0.00014 0.00014 2.61153 R15 2.03984 0.00001 0.00000 0.00002 0.00002 2.03986 R16 4.19436 0.00000 0.00000 -0.00019 -0.00019 4.19416 R17 2.69885 0.00002 0.00000 0.00014 0.00014 2.69899 R18 2.05004 -0.00001 0.00000 -0.00005 -0.00005 2.04998 R19 4.38775 -0.00004 0.00000 -0.00405 -0.00405 4.38370 R20 2.68860 -0.00000 0.00000 0.00001 0.00001 2.68861 R21 2.68784 -0.00000 0.00000 -0.00002 -0.00002 2.68782 R22 2.59621 0.00001 0.00000 0.00003 0.00003 2.59623 R23 2.04401 0.00002 0.00000 0.00004 0.00004 2.04405 R24 2.65229 0.00000 0.00000 -0.00001 -0.00001 2.65229 R25 2.04199 -0.00000 0.00000 -0.00001 -0.00001 2.04198 R26 2.65184 -0.00001 0.00000 -0.00003 -0.00003 2.65181 R27 2.68943 -0.00001 0.00000 0.00005 0.00005 2.68948 R28 2.59562 -0.00000 0.00000 0.00001 0.00001 2.59563 R29 2.04178 0.00001 0.00000 0.00001 0.00001 2.04179 R30 2.04811 -0.00000 0.00000 -0.00001 -0.00001 2.04811 R31 2.35273 0.00002 0.00000 0.00004 0.00004 2.35276 R32 2.35277 0.00004 0.00000 0.00003 0.00003 2.35280 R33 2.61356 -0.00000 0.00000 -0.00002 -0.00002 2.61354 R34 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R35 2.04705 -0.00000 0.00000 -0.00000 -0.00000 2.04705 R36 1.82459 -0.00004 0.00000 -0.00009 -0.00009 1.82450 R37 1.83756 -0.00005 0.00000 0.00006 0.00006 1.83761 R38 1.82263 -0.00001 0.00000 -0.00001 -0.00001 1.82261 A1 1.84635 -0.00000 0.00000 0.00002 0.00002 1.84636 A2 1.93978 0.00000 0.00000 0.00003 0.00003 1.93980 A3 1.93940 -0.00000 0.00000 -0.00001 -0.00001 1.93939 A4 1.91120 -0.00000 0.00000 -0.00002 -0.00002 1.91119 A5 1.91135 -0.00000 0.00000 -0.00000 -0.00000 1.91135 A6 1.91449 0.00000 0.00000 -0.00001 -0.00001 1.91449 A7 2.06739 0.00000 0.00000 0.00004 0.00004 2.06743 A8 2.17364 0.00001 0.00000 0.00002 0.00002 2.17366 A9 2.02615 -0.00001 0.00000 -0.00004 -0.00004 2.02611 A10 2.08340 0.00000 0.00000 0.00001 0.00001 2.08341 A11 2.09020 -0.00000 0.00000 -0.00001 -0.00001 2.09019 A12 2.11198 0.00000 0.00000 0.00001 0.00001 2.11198 A13 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A14 2.12606 0.00000 0.00000 0.00000 0.00000 2.12606 A15 2.06095 -0.00000 0.00000 -0.00002 -0.00002 2.06093 A16 2.09612 0.00000 0.00000 0.00002 0.00002 2.09614 A17 2.15602 -0.00000 0.00000 0.00013 0.00013 2.15615 A18 2.04750 0.00000 0.00000 0.00001 0.00001 2.04751 A19 2.07959 0.00000 0.00000 -0.00013 -0.00013 2.07946 A20 2.16213 0.00000 0.00000 0.00004 0.00004 2.16218 A21 1.98900 0.00000 0.00000 0.00016 0.00016 1.98916 A22 1.66939 0.00002 0.00000 0.00024 0.00024 1.66962 A23 2.06720 -0.00001 0.00000 -0.00020 -0.00020 2.06699 A24 1.91348 -0.00002 0.00000 -0.00000 -0.00000 1.91347 A25 1.43395 0.00000 0.00000 -0.00026 -0.00026 1.43369 A26 2.18918 -0.00003 0.00000 -0.00015 -0.00015 2.18903 A27 2.07451 0.00004 0.00000 0.00027 0.00028 2.07479 A28 1.55879 -0.00004 0.00000 -0.00218 -0.00218 1.55661 A29 2.01610 -0.00001 0.00000 -0.00013 -0.00014 2.01596 A30 1.64784 0.00004 0.00000 0.00075 0.00075 1.64859 A31 1.58241 0.00000 0.00000 0.00177 0.00177 1.58418 A32 2.16104 -0.00003 0.00000 -0.00010 -0.00010 2.16094 A33 2.08574 0.00002 0.00000 0.00005 0.00005 2.08579 A34 2.03640 0.00001 0.00000 0.00005 0.00005 2.03645 A35 2.12302 -0.00000 0.00000 -0.00003 -0.00003 2.12299 A36 2.09131 -0.00001 0.00000 -0.00005 -0.00005 2.09126 A37 2.06883 0.00001 0.00000 0.00008 0.00008 2.06890 A38 2.09388 -0.00001 0.00000 -0.00003 -0.00003 2.09385 A39 2.10569 0.00000 0.00000 0.00001 0.00001 2.10570 A40 2.08359 0.00000 0.00000 0.00002 0.00002 2.08361 A41 2.09555 0.00001 0.00000 0.00005 0.00005 2.09560 A42 2.09344 0.00004 0.00000 0.00018 0.00018 2.09362 A43 2.09418 -0.00005 0.00000 -0.00022 -0.00022 2.09396 A44 2.08650 -0.00000 0.00000 -0.00001 -0.00001 2.08650 A45 2.08700 -0.00000 0.00000 -0.00001 -0.00001 2.08699 A46 2.10968 0.00000 0.00000 0.00002 0.00002 2.10970 A47 2.13096 -0.00001 0.00000 -0.00003 -0.00003 2.13093 A48 2.07154 0.00000 0.00000 0.00002 0.00002 2.07156 A49 2.08068 0.00000 0.00000 0.00001 0.00001 2.08070 A50 2.07763 -0.00008 0.00000 -0.00033 -0.00033 2.07730 A51 2.07836 0.00002 0.00000 0.00005 0.00005 2.07841 A52 2.12720 0.00007 0.00000 0.00028 0.00028 2.12748 A53 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A54 2.07991 -0.00000 0.00000 -0.00005 -0.00005 2.07987 A55 2.07955 0.00000 0.00000 0.00005 0.00005 2.07959 A56 2.09543 -0.00000 0.00000 -0.00001 -0.00001 2.09543 A57 2.07656 -0.00000 0.00000 -0.00001 -0.00001 2.07655 A58 2.11119 0.00000 0.00000 0.00001 0.00001 2.11120 A59 1.68450 -0.00001 0.00000 -0.00038 -0.00038 1.68412 A60 1.82553 -0.00000 0.00000 0.00008 0.00008 1.82561 A61 3.15911 -0.00003 0.00000 -0.00288 -0.00288 3.15622 A62 3.05907 -0.00002 0.00000 -0.00074 -0.00074 3.05833 D1 3.13509 0.00000 0.00000 0.00028 0.00028 3.13537 D2 -1.07513 0.00000 0.00000 0.00028 0.00028 -1.07485 D3 1.06214 0.00001 0.00000 0.00028 0.00028 1.06243 D4 0.00840 -0.00001 0.00000 0.00008 0.00008 0.00847 D5 -3.13531 -0.00001 0.00000 0.00008 0.00008 -3.13523 D6 -3.13748 0.00000 0.00000 0.00003 0.00003 -3.13745 D7 0.00623 0.00000 0.00000 -0.00002 -0.00002 0.00621 D8 0.00629 0.00000 0.00000 0.00003 0.00003 0.00632 D9 -3.13319 -0.00000 0.00000 -0.00002 -0.00002 -3.13321 D10 -3.14148 -0.00000 0.00000 -0.00007 -0.00007 -3.14155 D11 -0.00037 -0.00000 0.00000 -0.00002 -0.00002 -0.00039 D12 -0.00189 -0.00000 0.00000 -0.00006 -0.00006 -0.00195 D13 3.13923 -0.00000 0.00000 -0.00002 -0.00002 3.13921 D14 -0.00175 -0.00000 0.00000 0.00002 0.00002 -0.00173 D15 -3.13229 -0.00000 0.00000 -0.00005 -0.00005 -3.13234 D16 3.13776 0.00000 0.00000 0.00007 0.00007 3.13784 D17 0.00722 -0.00000 0.00000 0.00000 0.00000 0.00722 D18 3.12162 -0.00000 0.00000 0.00004 0.00004 3.12166 D19 -0.00698 0.00000 0.00000 -0.00004 -0.00004 -0.00701 D20 -0.03124 0.00000 0.00000 0.00011 0.00011 -0.03113 D21 3.12335 0.00000 0.00000 0.00003 0.00003 3.12338 D22 -0.38337 0.00000 0.00000 0.00039 0.00039 -0.38299 D23 -3.13838 0.00000 0.00000 0.00043 0.00043 -3.13796 D24 1.68026 -0.00001 0.00000 0.00060 0.00060 1.68086 D25 2.74500 -0.00000 0.00000 0.00047 0.00047 2.74546 D26 -0.01001 -0.00000 0.00000 0.00051 0.00051 -0.00950 D27 -1.47455 -0.00001 0.00000 0.00068 0.00068 -1.47387 D28 0.01150 -0.00000 0.00000 0.00000 0.00000 0.01150 D29 -3.13335 -0.00000 0.00000 -0.00000 -0.00000 -3.13335 D30 -3.11769 0.00000 0.00000 -0.00007 -0.00007 -3.11776 D31 0.02065 0.00000 0.00000 -0.00008 -0.00008 0.02058 D32 -2.99747 -0.00000 0.00000 0.00011 0.00011 -2.99736 D33 0.23680 -0.00001 0.00000 0.00029 0.00029 0.23709 D34 -1.34064 0.00001 0.00000 -0.00053 -0.00053 -1.34118 D35 -0.25850 -0.00000 0.00000 0.00015 0.00015 -0.25835 D36 2.97578 -0.00000 0.00000 0.00032 0.00032 2.97610 D37 1.39833 0.00001 0.00000 -0.00050 -0.00050 1.39784 D38 1.34081 -0.00001 0.00000 -0.00024 -0.00024 1.34058 D39 -1.70810 -0.00001 0.00000 -0.00006 -0.00006 -1.70816 D40 2.99764 0.00001 0.00000 -0.00088 -0.00088 2.99676 D41 -2.80771 0.00000 0.00000 0.00260 0.00260 -2.80511 D42 -0.55529 0.00000 0.00000 0.00278 0.00278 -0.55251 D43 1.49498 0.00000 0.00000 0.00248 0.00248 1.49746 D44 -0.00485 -0.00000 0.00000 0.00049 0.00049 -0.00436 D45 3.14074 -0.00000 0.00000 0.00047 0.00047 3.14121 D46 3.04681 -0.00000 0.00000 0.00034 0.00034 3.04715 D47 -0.09079 0.00000 0.00000 0.00032 0.00032 -0.09047 D48 -1.61581 0.00002 0.00000 0.00266 0.00266 -1.61315 D49 1.52978 0.00002 0.00000 0.00264 0.00264 1.53242 D50 -2.42838 0.00003 0.00000 0.02416 0.02416 -2.40422 D51 -0.23639 -0.00001 0.00000 0.02387 0.02387 -0.21252 D52 1.78034 -0.00001 0.00000 0.02387 0.02387 1.80421 D53 3.13471 0.00000 0.00000 0.00011 0.00011 3.13482 D54 -0.01533 0.00000 0.00000 0.00009 0.00009 -0.01523 D55 -0.01077 0.00000 0.00000 0.00013 0.00013 -0.01064 D56 3.12237 0.00000 0.00000 0.00011 0.00011 3.12249 D57 -3.13612 -0.00000 0.00000 -0.00013 -0.00013 -3.13625 D58 0.00398 -0.00000 0.00000 -0.00011 -0.00011 0.00387 D59 0.00919 -0.00000 0.00000 -0.00015 -0.00015 0.00904 D60 -3.13389 -0.00000 0.00000 -0.00013 -0.00013 -3.13403 D61 0.00545 -0.00000 0.00000 -0.00002 -0.00002 0.00543 D62 3.13993 -0.00000 0.00000 -0.00001 -0.00001 3.13991 D63 -3.12780 -0.00000 0.00000 -0.00000 -0.00000 -3.12780 D64 0.00668 -0.00000 0.00000 0.00000 0.00000 0.00668 D65 0.00197 -0.00000 0.00000 -0.00008 -0.00008 0.00190 D66 3.13858 -0.00000 0.00000 -0.00003 -0.00003 3.13855 D67 -3.13259 -0.00000 0.00000 -0.00008 -0.00008 -3.13268 D68 0.00401 0.00000 0.00000 -0.00003 -0.00003 0.00398 D69 -0.00355 -0.00000 0.00000 0.00006 0.00006 -0.00350 D70 3.13677 0.00000 0.00000 0.00006 0.00006 3.13683 D71 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14015 D72 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D73 -3.13904 0.00001 0.00000 0.00011 0.00011 -3.13892 D74 0.00337 -0.00000 0.00000 -0.00001 -0.00001 0.00336 D75 -0.00243 0.00001 0.00000 0.00017 0.00017 -0.00226 D76 3.13998 -0.00000 0.00000 0.00004 0.00004 3.14002 D77 -0.00226 0.00000 0.00000 0.00006 0.00006 -0.00220 D78 3.14082 0.00000 0.00000 0.00004 0.00004 3.14087 D79 3.14061 0.00000 0.00000 0.00005 0.00005 3.14067 D80 0.00052 -0.00000 0.00000 0.00004 0.00004 0.00055 D81 -0.00724 0.00000 0.00000 0.00005 0.00005 -0.00719 D82 3.13484 0.00000 0.00000 0.00000 0.00000 3.13484 D83 3.13761 0.00000 0.00000 0.00005 0.00005 3.13766 D84 -0.00350 0.00000 0.00000 0.00000 0.00000 -0.00349 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.036852 0.001800 NO RMS Displacement 0.003806 0.001200 NO Predicted change in Energy=-3.590373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.079141 -0.922055 -0.266864 2 8 0 -6.357800 0.068961 0.466881 3 6 0 -5.008953 0.150540 0.294393 4 6 0 -4.269234 -0.666421 -0.564540 5 6 0 -2.892237 -0.499681 -0.659858 6 6 0 -2.213982 0.472107 0.083114 7 6 0 -0.762733 0.664510 0.030289 8 6 0 0.129017 -0.308330 -0.379817 9 6 0 1.551519 -0.218886 -0.288353 10 6 0 2.241574 0.906636 0.241973 11 6 0 3.612993 0.941944 0.315973 12 6 0 4.368239 -0.147864 -0.144268 13 6 0 3.724129 -1.272623 -0.682060 14 6 0 2.352539 -1.299664 -0.750212 15 1 0 1.860678 -2.170781 -1.167195 16 1 0 4.313514 -2.105265 -1.038065 17 7 0 5.789040 -0.109451 -0.070891 18 8 0 6.441896 -1.084587 -0.486801 19 8 0 6.343333 0.897420 0.407777 20 1 0 4.120745 1.805819 0.720376 21 1 0 1.682935 1.764451 0.591369 22 1 0 -0.251985 -1.186951 -0.889388 23 1 0 -0.401746 1.456055 0.669311 24 6 0 -2.981643 1.287362 0.930837 25 6 0 -4.351436 1.132631 1.042586 26 1 0 -4.931423 1.763914 1.704799 27 1 0 -2.487561 2.055651 1.514809 28 1 0 -2.346953 -1.141606 -1.340339 29 1 0 -4.751150 -1.428304 -1.160617 30 1 0 -8.119539 -0.809459 0.027924 31 1 0 -6.985598 -0.761103 -1.343484 32 1 0 -6.734848 -1.927655 -0.013637 33 8 0 -0.813693 2.306371 -1.462253 34 1 0 0.106937 2.227928 -1.742329 35 1 0 -0.118347 -1.354821 1.675644 36 8 0 -0.201543 -1.862814 2.500646 37 1 0 0.702185 -2.116897 2.721890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428576 0.000000 3 C 2.398155 1.362276 0.000000 4 C 2.837171 2.442688 1.397274 0.000000 5 C 4.226466 3.688228 2.411197 1.390327 0.000000 6 C 5.073062 4.181033 2.821331 2.437164 1.398717 7 C 6.519395 5.643587 4.285359 3.797466 2.523179 8 C 7.235120 6.552713 5.202293 4.416669 3.040232 9 C 8.659285 7.950507 6.596656 5.844462 4.468090 10 C 9.512033 8.643004 7.290033 6.746525 5.398800 11 C 10.869036 10.010075 8.658219 8.092691 6.734133 12 C 11.474185 10.745624 9.392188 8.663225 7.287257 13 C 10.816928 10.235488 8.901999 8.017179 6.661399 14 C 9.451603 8.900812 7.575345 6.654574 5.306205 15 H 9.071399 8.673524 7.397067 6.340514 5.063611 16 H 11.479867 10.994047 9.683620 8.715393 7.392144 17 N 12.895302 12.160048 10.807298 10.085772 8.709979 18 O 13.523803 12.886908 11.543732 10.719572 9.354042 19 O 13.562022 12.728261 11.377394 10.771146 9.401462 20 H 11.569502 10.624539 9.288315 8.840516 7.510145 21 H 9.204773 8.218491 6.890157 6.532502 5.255859 22 H 6.860596 6.379480 5.081237 4.063837 2.737874 23 H 7.149786 6.118790 4.803259 4.580913 3.434260 24 C 4.806818 3.619142 2.409857 2.776925 2.394124 25 C 3.657427 2.342718 1.398794 2.413752 2.773449 26 H 3.964162 2.537688 2.144349 3.390416 3.856649 27 H 5.755320 4.474801 3.387666 3.861053 3.379743 28 H 4.857382 4.562720 3.380567 2.126695 1.082801 29 H 2.544528 2.733473 2.162467 1.080748 2.137442 30 H 1.087201 2.016936 3.266244 3.898246 5.281448 31 H 1.092596 2.088195 2.724125 2.827428 4.158280 32 H 1.092654 2.087951 2.718913 2.823731 4.149985 33 O 7.148953 6.282093 5.033252 4.645874 3.583031 34 H 7.983678 7.164815 5.885245 5.377296 4.196026 35 H 7.239702 6.512990 5.300188 4.766780 3.725627 36 O 7.472985 6.765165 5.659712 5.231906 4.368838 37 H 8.420768 7.726993 6.606899 6.133475 5.193406 6 7 8 9 10 6 C 0.000000 7 C 1.464900 0.000000 8 C 2.512574 1.381963 0.000000 9 C 3.846356 2.497535 1.428243 0.000000 10 C 4.479512 3.021473 2.515087 1.422751 0.000000 11 C 5.850522 4.393810 3.766351 2.441805 1.373868 12 C 6.615262 5.197816 4.248792 2.821296 2.404964 13 C 6.236244 4.938811 3.734440 2.446549 2.793023 14 C 4.968573 3.764582 2.462516 1.422332 2.421673 15 H 5.015075 4.044147 2.662205 2.162831 3.406073 16 H 7.106905 5.880588 4.601335 3.427698 3.873368 17 N 8.025602 6.598104 5.671935 4.244508 3.703354 18 O 8.813190 7.431917 6.361325 4.970373 4.705187 19 O 8.574026 7.119896 6.379017 4.969126 4.105119 20 H 6.504894 5.062327 4.649080 3.423139 2.137447 21 H 4.136959 2.739703 2.766638 2.173661 1.081667 22 H 2.747302 2.129455 1.084804 2.133312 3.446871 23 H 2.143823 1.079446 2.120243 2.745503 2.733426 24 C 1.404486 2.474368 3.733665 4.929987 5.282186 25 C 2.434253 3.758014 4.916712 6.200232 6.645287 26 H 3.418057 4.625003 5.852168 7.066307 7.370663 27 H 2.152256 2.667228 4.003061 4.973839 5.030414 28 H 2.155915 2.765941 2.783411 4.142001 5.268168 29 H 3.405239 4.658927 5.067546 6.476664 7.504492 30 H 6.043266 7.503012 8.273818 9.694234 10.504450 31 H 5.130722 6.530212 7.193844 8.619145 9.509770 32 H 5.119224 6.510561 7.061795 8.465178 9.416725 33 O 2.777317 2.219456 2.982790 3.653655 3.768064 34 H 3.435376 2.518487 2.879155 3.191827 3.199991 35 H 3.203983 2.683305 2.319753 2.817106 3.569150 36 O 3.917426 3.578403 3.289796 3.681609 4.329005 37 H 4.708515 4.138469 3.635935 3.658603 4.202554 11 12 13 14 15 11 C 0.000000 12 C 1.403531 0.000000 13 C 2.431610 1.403275 0.000000 14 C 2.783936 2.399345 1.373549 0.000000 15 H 3.867745 3.380301 2.124734 1.083812 0.000000 16 H 3.407291 2.152507 1.080466 2.139457 2.457107 17 N 2.447503 1.423213 2.447520 3.699679 4.569792 18 O 3.571269 2.301051 2.731252 4.103472 4.757133 19 O 2.732245 2.301819 3.571702 4.700484 5.655846 20 H 1.080571 2.150753 3.406014 3.864350 4.948149 21 H 2.116007 3.377716 3.874521 3.411306 4.313953 22 H 4.574182 4.793889 3.982437 2.610674 2.347006 23 H 4.062916 5.097766 5.127839 4.146699 4.652446 24 C 6.632240 7.565481 7.356790 6.162153 6.309403 25 C 7.999779 8.892751 8.600837 7.353466 7.374687 26 H 8.695489 9.672521 9.478198 8.274581 8.358397 27 H 6.316195 7.389858 7.381649 6.309915 6.630464 28 H 6.527290 6.892888 6.108072 4.739035 4.335128 29 H 8.818010 9.264758 8.490207 7.116697 6.653389 30 H 11.866031 12.506476 11.873966 10.512384 10.143285 31 H 10.862058 11.433450 10.742318 9.372450 8.959623 32 H 10.743420 11.245588 10.500765 9.138792 8.675994 33 O 4.961784 5.883262 5.831787 4.851342 5.223429 34 H 4.264129 5.133895 5.144134 4.297782 4.770222 35 H 4.587672 4.989817 4.508896 3.463105 3.558661 36 O 5.214418 5.551534 5.088108 4.172355 4.219082 37 H 4.859810 5.052911 4.629451 3.930271 4.058324 16 17 18 19 20 16 H 0.000000 17 N 2.663809 0.000000 18 O 2.423981 1.245028 0.000000 19 O 3.902146 1.245050 2.176772 0.000000 20 H 4.292535 2.660370 3.898649 2.421323 0.000000 21 H 4.954766 4.561819 5.650414 4.743918 2.441572 22 H 4.659312 6.190713 6.706757 7.037432 5.537939 23 H 6.150757 6.428416 7.391000 6.773224 4.536283 24 C 8.282863 8.937530 9.820333 9.347772 7.124395 25 C 9.481268 10.276763 11.124347 10.716174 8.504989 26 H 10.390511 11.026826 11.927676 11.382144 9.105635 27 H 8.371679 8.700818 9.674851 8.975060 6.660574 28 H 6.736604 8.298869 8.830382 9.095857 7.400336 29 H 9.090734 10.678131 11.218576 11.443619 9.628510 30 H 12.545766 13.926534 14.573127 14.568198 12.535698 31 H 11.382881 12.854397 13.458682 13.545405 11.584448 32 H 11.097176 12.655312 13.212162 13.386465 11.503108 33 O 6.777221 7.167159 8.068065 7.530284 5.418773 34 H 6.080119 6.367365 7.258155 6.729476 4.727975 35 H 5.250598 6.284787 6.912740 6.959410 5.373275 36 O 5.741690 6.750864 7.325691 7.405025 5.942256 37 H 5.213357 6.140486 6.656248 6.801748 5.574972 21 22 23 24 25 21 H 0.000000 22 H 3.827183 0.000000 23 H 2.108809 3.072043 0.000000 24 C 4.701185 4.109317 2.598601 0.000000 25 C 6.084112 5.091020 3.980451 1.383026 0.000000 26 H 6.707418 6.110201 4.656715 2.151222 1.083250 27 H 4.281422 4.614373 2.329165 1.084162 2.132836 28 H 5.330728 2.143433 3.817115 3.385404 3.855961 29 H 7.393280 4.513791 5.530414 3.857483 3.401802 30 H 10.150417 7.929841 8.068969 5.622267 4.358882 31 H 9.233934 6.762329 7.232858 5.039881 4.027203 32 H 9.211772 6.583548 7.212773 5.031393 4.020151 33 O 3.277833 3.584270 2.331588 3.386040 4.490825 34 H 2.853897 3.538040 2.582741 4.191636 5.369592 35 H 3.761665 2.573991 2.999007 3.966653 4.950477 36 O 4.511502 3.457118 3.795888 4.485184 5.321677 37 H 4.534959 3.849230 4.265880 5.326110 6.238476 26 27 28 29 30 26 H 0.000000 27 H 2.468536 0.000000 28 H 4.939069 4.288834 0.000000 29 H 4.293409 4.941628 2.427892 0.000000 30 H 4.426990 6.491445 5.941819 3.625140 0.000000 31 H 4.459526 6.027958 4.654226 2.339092 1.780147 32 H 4.453431 6.020160 4.650982 2.345202 1.780297 33 O 5.223043 3.424557 3.775487 5.435288 8.081114 34 H 6.122342 4.167739 4.187712 6.107981 8.946196 35 H 5.735247 4.155762 3.756102 5.432554 8.187275 36 O 6.013177 4.642426 4.458261 5.855986 8.361733 37 H 6.916120 5.389033 5.172053 6.729553 9.316096 31 32 33 34 35 31 H 0.000000 32 H 1.786677 0.000000 33 O 6.893179 7.421964 0.000000 34 H 7.706972 8.189461 0.965482 0.000000 35 H 7.525076 6.852729 4.871779 4.956751 0.000000 36 O 7.874929 7.000707 5.784583 5.901878 0.972423 37 H 8.801559 7.926435 6.274571 6.257881 1.532535 36 37 36 O 0.000000 37 H 0.964485 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990446 -0.908000 -0.664444 2 8 0 -6.301053 -0.068781 0.263607 3 6 0 -4.949829 0.057350 0.144958 4 6 0 -4.178281 -0.572941 -0.834747 5 6 0 -2.801972 -0.377724 -0.860671 6 6 0 -2.155589 0.440441 0.071640 7 6 0 -0.706432 0.653433 0.094241 8 6 0 0.208738 -0.214269 -0.470896 9 6 0 1.627239 -0.130218 -0.327131 10 6 0 2.288218 0.879640 0.426205 11 6 0 3.656851 0.913405 0.541163 12 6 0 4.438445 -0.060824 -0.099060 13 6 0 3.823560 -1.068061 -0.858383 14 6 0 2.454497 -1.094833 -0.966028 15 1 0 1.985278 -1.874771 -1.554396 16 1 0 4.433174 -1.811442 -1.351497 17 7 0 5.856412 -0.023414 0.017163 18 8 0 6.532949 -0.894572 -0.560310 19 8 0 6.384618 0.878562 0.693615 20 1 0 4.142357 1.688797 1.116215 21 1 0 1.709129 1.649290 0.918441 22 1 0 -0.147368 -0.982781 -1.148669 23 1 0 -0.372132 1.311517 0.881879 24 6 0 -2.954779 1.070933 1.039294 25 6 0 -4.324448 0.884427 1.083823 26 1 0 -4.928991 1.371673 1.839169 27 1 0 -2.485798 1.718014 1.771927 28 1 0 -2.231533 -0.872255 -1.636878 29 1 0 -4.634907 -1.211301 -1.577718 30 1 0 -8.039038 -0.863972 -0.380682 31 1 0 -6.873826 -0.543094 -1.687679 32 1 0 -6.637723 -1.940094 -0.599166 33 8 0 -0.745854 2.550004 -1.057910 34 1 0 0.182176 2.535521 -1.323820 35 1 0 -0.071963 -1.637112 1.339623 36 8 0 -0.167274 -2.294377 2.049922 37 1 0 0.734554 -2.577345 2.241928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8997278 0.0964128 0.0938807 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.3021333764 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.32D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000944 0.000043 0.000051 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= 26874147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2061 1941. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 506. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2397 2239. Error on total polarization charges = 0.02511 SCF Done: E(RB3LYP) = -1012.42266889 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 0.000002146 0.000009166 -0.000012361 2 8 0.000009464 -0.000005399 0.000011705 3 6 -0.000010238 0.000006955 -0.000008711 4 6 -0.000003475 -0.000000207 0.000001995 5 6 0.000017295 0.000010077 -0.000007396 6 6 0.000011278 0.000034769 0.000006901 7 6 0.000033655 -0.000043957 -0.000003340 8 6 -0.000025883 0.000022986 0.000013279 9 6 -0.000003291 0.000007682 -0.000012160 10 6 -0.000000452 -0.000004646 -0.000001947 11 6 0.000003163 -0.000003024 0.000004350 12 6 0.000000698 -0.000003153 0.000004957 13 6 -0.000012283 -0.000004168 -0.000002237 14 6 -0.000002593 0.000003517 0.000000408 15 1 -0.000001007 0.000000451 -0.000001052 16 1 -0.000003362 -0.000000334 0.000001011 17 7 -0.000019651 -0.000006986 -0.000006054 18 8 0.000020641 0.000020488 0.000015569 19 8 0.000003456 -0.000027532 -0.000000930 20 1 0.000002615 -0.000003509 0.000004691 21 1 0.000005643 -0.000006043 0.000005406 22 1 -0.000002005 -0.000011775 0.000007724 23 1 -0.000021686 -0.000004429 0.000005597 24 6 0.000002948 -0.000013649 0.000008400 25 6 -0.000000190 0.000005580 -0.000001484 26 1 0.000000111 0.000001323 -0.000000483 27 1 -0.000001505 -0.000000698 0.000003744 28 1 0.000005896 -0.000005390 -0.000002385 29 1 -0.000000272 0.000005574 -0.000004988 30 1 -0.000000161 0.000006875 -0.000004734 31 1 0.000000771 0.000006038 -0.000004821 32 1 -0.000002412 0.000003895 -0.000004889 33 8 -0.000001231 0.000003021 -0.000002747 34 1 0.000008776 -0.000001742 0.000004403 35 1 -0.000006776 -0.000002760 0.000021992 36 8 -0.000002842 0.000007153 -0.000033621 37 1 -0.000007242 -0.000006150 -0.000005789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043957 RMS 0.000010961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049239 RMS 0.000009658 Search for a saddle point. Step number 117 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 62 86 87 88 90 91 92 93 95 97 98 99 110 112 113 114 115 116 117 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04777 0.00015 0.00070 0.00235 0.00318 Eigenvalues --- 0.00393 0.00513 0.00607 0.00742 0.00936 Eigenvalues --- 0.01176 0.01215 0.01416 0.01439 0.01522 Eigenvalues --- 0.01642 0.01700 0.01716 0.01741 0.01778 Eigenvalues --- 0.01913 0.02016 0.02113 0.02211 0.02246 Eigenvalues --- 0.02337 0.02371 0.02519 0.02626 0.02684 Eigenvalues --- 0.02711 0.02735 0.02880 0.03771 0.04649 Eigenvalues --- 0.06230 0.07314 0.08411 0.08481 0.08497 Eigenvalues --- 0.10240 0.10436 0.10520 0.10815 0.11108 Eigenvalues --- 0.11256 0.11570 0.11802 0.11912 0.12598 Eigenvalues --- 0.12827 0.14088 0.14822 0.15482 0.15650 Eigenvalues --- 0.16319 0.16763 0.17100 0.17363 0.18039 Eigenvalues --- 0.18844 0.19340 0.19411 0.19845 0.22303 Eigenvalues --- 0.23182 0.23964 0.25608 0.27819 0.27958 Eigenvalues --- 0.29157 0.30249 0.30756 0.32041 0.33047 Eigenvalues --- 0.33259 0.33483 0.33796 0.33881 0.34186 Eigenvalues --- 0.34659 0.34698 0.34799 0.35195 0.35319 Eigenvalues --- 0.35743 0.35850 0.36029 0.36681 0.37612 Eigenvalues --- 0.39082 0.39267 0.41213 0.41741 0.42751 Eigenvalues --- 0.43038 0.43095 0.43475 0.43888 0.44988 Eigenvalues --- 0.45850 0.47777 0.48221 0.48779 0.55128 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D23 1 0.84997 -0.18471 -0.17493 -0.15085 -0.13961 D32 D36 D37 D26 R14 1 -0.13609 0.11833 0.11373 -0.11354 -0.11162 RFO step: Lambda0=2.088970951D-09 Lambda=-1.55996197D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096333 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69962 -0.00000 0.00000 0.00001 0.00001 2.69962 R2 2.05451 -0.00000 0.00000 -0.00000 -0.00000 2.05451 R3 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R4 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R5 2.57433 -0.00001 0.00000 -0.00002 -0.00002 2.57431 R6 2.64046 0.00000 0.00000 0.00000 0.00000 2.64047 R7 2.64334 0.00000 0.00000 -0.00000 -0.00000 2.64334 R8 2.62734 0.00000 0.00000 0.00000 0.00000 2.62734 R9 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R10 2.64319 -0.00001 0.00000 -0.00000 -0.00000 2.64319 R11 2.04620 0.00001 0.00000 0.00001 0.00001 2.04621 R12 2.76826 -0.00003 0.00000 -0.00003 -0.00003 2.76823 R13 2.65409 -0.00000 0.00000 -0.00002 -0.00002 2.65408 R14 2.61153 -0.00005 0.00000 -0.00006 -0.00006 2.61148 R15 2.03986 -0.00001 0.00000 -0.00002 -0.00002 2.03984 R16 4.19416 0.00000 0.00000 -0.00026 -0.00026 4.19391 R17 2.69899 -0.00001 0.00000 -0.00008 -0.00008 2.69891 R18 2.04998 0.00001 0.00000 0.00002 0.00002 2.05001 R19 4.38370 -0.00001 0.00000 -0.00045 -0.00045 4.38325 R20 2.68861 -0.00000 0.00000 -0.00001 -0.00001 2.68860 R21 2.68782 -0.00001 0.00000 -0.00000 -0.00000 2.68782 R22 2.59623 -0.00000 0.00000 -0.00001 -0.00001 2.59623 R23 2.04405 -0.00000 0.00000 -0.00002 -0.00002 2.04404 R24 2.65229 -0.00000 0.00000 -0.00000 -0.00000 2.65229 R25 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R26 2.65181 0.00001 0.00000 0.00001 0.00001 2.65182 R27 2.68948 0.00000 0.00000 -0.00001 -0.00001 2.68947 R28 2.59563 -0.00000 0.00000 -0.00001 -0.00001 2.59562 R29 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R30 2.04811 -0.00000 0.00000 0.00000 0.00000 2.04811 R31 2.35276 -0.00001 0.00000 -0.00001 -0.00001 2.35275 R32 2.35280 -0.00002 0.00000 -0.00002 -0.00002 2.35279 R33 2.61354 0.00000 0.00000 0.00001 0.00001 2.61355 R34 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R35 2.04705 -0.00000 0.00000 -0.00000 -0.00000 2.04704 R36 1.82450 0.00001 0.00000 0.00002 0.00002 1.82452 R37 1.83761 -0.00003 0.00000 0.00000 0.00000 1.83761 R38 1.82261 -0.00000 0.00000 -0.00001 -0.00001 1.82260 A1 1.84636 -0.00000 0.00000 -0.00001 -0.00001 1.84635 A2 1.93980 0.00000 0.00000 -0.00001 -0.00001 1.93979 A3 1.93939 0.00000 0.00000 0.00001 0.00001 1.93940 A4 1.91119 0.00000 0.00000 0.00001 0.00001 1.91120 A5 1.91135 0.00000 0.00000 -0.00001 -0.00001 1.91134 A6 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A7 2.06743 -0.00001 0.00000 -0.00002 -0.00002 2.06741 A8 2.17366 -0.00000 0.00000 -0.00001 -0.00001 2.17365 A9 2.02611 0.00000 0.00000 0.00002 0.00002 2.02613 A10 2.08341 0.00000 0.00000 -0.00001 -0.00001 2.08340 A11 2.09019 -0.00000 0.00000 0.00001 0.00001 2.09019 A12 2.11198 0.00000 0.00000 -0.00000 -0.00000 2.11198 A13 2.08101 0.00000 0.00000 -0.00001 -0.00001 2.08101 A14 2.12606 -0.00000 0.00000 -0.00001 -0.00001 2.12606 A15 2.06093 0.00000 0.00000 0.00001 0.00001 2.06094 A16 2.09614 0.00000 0.00000 0.00000 0.00000 2.09614 A17 2.15615 -0.00004 0.00000 -0.00011 -0.00011 2.15604 A18 2.04751 0.00001 0.00000 0.00001 0.00001 2.04751 A19 2.07946 0.00003 0.00000 0.00010 0.00010 2.07956 A20 2.16218 -0.00002 0.00000 -0.00007 -0.00007 2.16210 A21 1.98916 -0.00001 0.00000 -0.00012 -0.00012 1.98904 A22 1.66962 0.00001 0.00000 0.00007 0.00007 1.66969 A23 2.06699 0.00002 0.00000 0.00016 0.00016 2.06716 A24 1.91347 -0.00001 0.00000 -0.00005 -0.00005 1.91342 A25 1.43369 0.00000 0.00000 0.00006 0.00006 1.43375 A26 2.18903 0.00000 0.00000 0.00006 0.00006 2.18908 A27 2.07479 0.00000 0.00000 -0.00012 -0.00012 2.07467 A28 1.55661 -0.00002 0.00000 -0.00045 -0.00045 1.55616 A29 2.01596 -0.00000 0.00000 0.00006 0.00006 2.01602 A30 1.64859 0.00003 0.00000 0.00113 0.00113 1.64972 A31 1.58418 -0.00001 0.00000 -0.00070 -0.00070 1.58348 A32 2.16094 0.00001 0.00000 0.00002 0.00002 2.16096 A33 2.08579 -0.00000 0.00000 -0.00001 -0.00001 2.08578 A34 2.03645 -0.00000 0.00000 -0.00001 -0.00001 2.03644 A35 2.12299 0.00000 0.00000 0.00001 0.00001 2.12300 A36 2.09126 0.00000 0.00000 0.00001 0.00001 2.09127 A37 2.06890 -0.00000 0.00000 -0.00002 -0.00002 2.06888 A38 2.09385 0.00000 0.00000 0.00000 0.00000 2.09385 A39 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A40 2.08361 -0.00000 0.00000 -0.00001 -0.00001 2.08361 A41 2.09560 -0.00000 0.00000 -0.00001 -0.00001 2.09559 A42 2.09362 -0.00002 0.00000 -0.00007 -0.00007 2.09355 A43 2.09396 0.00003 0.00000 0.00008 0.00008 2.09404 A44 2.08650 0.00000 0.00000 0.00000 0.00000 2.08650 A45 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A46 2.10970 -0.00000 0.00000 -0.00001 -0.00001 2.10969 A47 2.13093 0.00000 0.00000 0.00001 0.00001 2.13094 A48 2.07156 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A49 2.08070 -0.00000 0.00000 -0.00000 -0.00000 2.08069 A50 2.07730 0.00004 0.00000 0.00013 0.00013 2.07743 A51 2.07841 -0.00001 0.00000 -0.00002 -0.00002 2.07839 A52 2.12748 -0.00004 0.00000 -0.00011 -0.00011 2.12737 A53 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A54 2.07987 0.00000 0.00000 0.00003 0.00003 2.07990 A55 2.07959 -0.00000 0.00000 -0.00003 -0.00003 2.07957 A56 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A57 2.07655 0.00000 0.00000 0.00000 0.00000 2.07656 A58 2.11120 0.00000 0.00000 -0.00001 -0.00001 2.11120 A59 1.68412 -0.00001 0.00000 -0.00022 -0.00022 1.68390 A60 1.82561 -0.00000 0.00000 0.00002 0.00002 1.82564 A61 3.15622 -0.00001 0.00000 -0.00030 -0.00030 3.15592 A62 3.05833 -0.00002 0.00000 -0.00018 -0.00018 3.05815 D1 3.13537 0.00000 0.00000 0.00042 0.00042 3.13579 D2 -1.07485 0.00000 0.00000 0.00043 0.00043 -1.07442 D3 1.06243 0.00000 0.00000 0.00043 0.00043 1.06286 D4 0.00847 -0.00001 0.00000 -0.00070 -0.00070 0.00778 D5 -3.13523 -0.00001 0.00000 -0.00062 -0.00062 -3.13585 D6 -3.13745 0.00000 0.00000 0.00008 0.00008 -3.13737 D7 0.00621 0.00000 0.00000 0.00008 0.00008 0.00628 D8 0.00632 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D9 -3.13321 -0.00000 0.00000 -0.00000 -0.00000 -3.13321 D10 -3.14155 -0.00000 0.00000 -0.00009 -0.00009 3.14155 D11 -0.00039 -0.00000 0.00000 -0.00008 -0.00008 -0.00047 D12 -0.00195 -0.00000 0.00000 -0.00001 -0.00001 -0.00196 D13 3.13921 0.00000 0.00000 -0.00001 -0.00001 3.13920 D14 -0.00173 -0.00000 0.00000 0.00001 0.00001 -0.00172 D15 -3.13234 -0.00000 0.00000 -0.00003 -0.00003 -3.13237 D16 3.13784 0.00000 0.00000 0.00001 0.00001 3.13785 D17 0.00722 -0.00000 0.00000 -0.00003 -0.00003 0.00720 D18 3.12166 -0.00000 0.00000 -0.00013 -0.00013 3.12153 D19 -0.00701 0.00000 0.00000 0.00000 0.00000 -0.00701 D20 -0.03113 0.00000 0.00000 -0.00009 -0.00009 -0.03122 D21 3.12338 0.00000 0.00000 0.00004 0.00004 3.12342 D22 -0.38299 0.00000 0.00000 -0.00044 -0.00044 -0.38342 D23 -3.13796 0.00000 0.00000 -0.00039 -0.00039 -3.13834 D24 1.68086 -0.00001 0.00000 -0.00048 -0.00048 1.68038 D25 2.74546 -0.00000 0.00000 -0.00057 -0.00057 2.74489 D26 -0.00950 -0.00000 0.00000 -0.00052 -0.00052 -0.01003 D27 -1.47387 -0.00001 0.00000 -0.00061 -0.00061 -1.47449 D28 0.01150 -0.00000 0.00000 -0.00002 -0.00002 0.01148 D29 -3.13335 -0.00000 0.00000 -0.00002 -0.00002 -3.13336 D30 -3.11776 0.00000 0.00000 0.00010 0.00010 -3.11766 D31 0.02058 0.00000 0.00000 0.00011 0.00011 0.02068 D32 -2.99736 -0.00001 0.00000 -0.00018 -0.00018 -2.99754 D33 0.23709 -0.00001 0.00000 -0.00016 -0.00016 0.23693 D34 -1.34118 0.00001 0.00000 0.00089 0.00089 -1.34028 D35 -0.25835 -0.00001 0.00000 -0.00029 -0.00029 -0.25864 D36 2.97610 -0.00001 0.00000 -0.00027 -0.00027 2.97583 D37 1.39784 0.00001 0.00000 0.00078 0.00078 1.39862 D38 1.34058 -0.00001 0.00000 -0.00019 -0.00019 1.34039 D39 -1.70816 -0.00001 0.00000 -0.00017 -0.00017 -1.70833 D40 2.99676 0.00001 0.00000 0.00089 0.00089 2.99765 D41 -2.80511 0.00000 0.00000 0.00073 0.00073 -2.80438 D42 -0.55251 -0.00001 0.00000 0.00067 0.00067 -0.55184 D43 1.49746 0.00001 0.00000 0.00086 0.00086 1.49832 D44 -0.00436 -0.00000 0.00000 -0.00014 -0.00014 -0.00450 D45 3.14121 -0.00000 0.00000 -0.00013 -0.00013 3.14108 D46 3.04715 -0.00000 0.00000 -0.00016 -0.00016 3.04699 D47 -0.09047 -0.00000 0.00000 -0.00016 -0.00016 -0.09062 D48 -1.61315 0.00000 0.00000 -0.00040 -0.00040 -1.61354 D49 1.53242 0.00001 0.00000 -0.00039 -0.00039 1.53203 D50 -2.40422 -0.00000 0.00000 -0.00062 -0.00062 -2.40484 D51 -0.21252 -0.00000 0.00000 -0.00053 -0.00053 -0.21304 D52 1.80421 -0.00000 0.00000 -0.00050 -0.00050 1.80371 D53 3.13482 0.00000 0.00000 -0.00001 -0.00001 3.13481 D54 -0.01523 0.00000 0.00000 -0.00001 -0.00001 -0.01525 D55 -0.01064 -0.00000 0.00000 -0.00002 -0.00002 -0.01066 D56 3.12249 0.00000 0.00000 -0.00002 -0.00002 3.12247 D57 -3.13625 -0.00000 0.00000 0.00003 0.00003 -3.13622 D58 0.00387 -0.00000 0.00000 0.00002 0.00002 0.00389 D59 0.00904 0.00000 0.00000 0.00004 0.00004 0.00908 D60 -3.13403 -0.00000 0.00000 0.00002 0.00002 -3.13400 D61 0.00543 0.00000 0.00000 -0.00002 -0.00002 0.00542 D62 3.13991 -0.00000 0.00000 -0.00002 -0.00002 3.13990 D63 -3.12780 -0.00000 0.00000 -0.00002 -0.00002 -3.12782 D64 0.00668 -0.00000 0.00000 -0.00002 -0.00002 0.00666 D65 0.00190 0.00000 0.00000 0.00003 0.00003 0.00193 D66 3.13855 0.00000 0.00000 0.00002 0.00002 3.13857 D67 -3.13268 0.00000 0.00000 0.00003 0.00003 -3.13264 D68 0.00398 0.00000 0.00000 0.00002 0.00002 0.00400 D69 -0.00350 -0.00000 0.00000 -0.00001 -0.00001 -0.00351 D70 3.13683 0.00000 0.00000 -0.00001 -0.00001 3.13683 D71 -3.14015 -0.00000 0.00000 -0.00000 -0.00000 -3.14015 D72 0.00018 0.00000 0.00000 0.00001 0.00001 0.00018 D73 -3.13892 -0.00000 0.00000 -0.00017 -0.00017 -3.13909 D74 0.00336 0.00000 0.00000 -0.00012 -0.00012 0.00324 D75 -0.00226 -0.00000 0.00000 -0.00018 -0.00018 -0.00244 D76 3.14002 0.00000 0.00000 -0.00013 -0.00013 3.13989 D77 -0.00220 0.00000 0.00000 -0.00002 -0.00002 -0.00223 D78 3.14087 0.00000 0.00000 -0.00001 -0.00001 3.14086 D79 3.14067 -0.00000 0.00000 -0.00003 -0.00003 3.14064 D80 0.00055 -0.00000 0.00000 -0.00001 -0.00001 0.00054 D81 -0.00719 0.00000 0.00000 0.00003 0.00003 -0.00716 D82 3.13484 0.00000 0.00000 0.00002 0.00002 3.13487 D83 3.13766 0.00000 0.00000 0.00002 0.00002 3.13768 D84 -0.00349 0.00000 0.00000 0.00002 0.00002 -0.00347 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006832 0.001800 NO RMS Displacement 0.000963 0.001200 YES Predicted change in Energy=-7.696060D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.078703 -0.922181 -0.267157 2 8 0 -6.357414 0.068244 0.467443 3 6 0 -5.008616 0.150187 0.294813 4 6 0 -4.268821 -0.666370 -0.564440 5 6 0 -2.891859 -0.499357 -0.659826 6 6 0 -2.213718 0.472314 0.083403 7 6 0 -0.762493 0.664773 0.030527 8 6 0 0.129204 -0.308142 -0.379417 9 6 0 1.551682 -0.218699 -0.288244 10 6 0 2.241887 0.907018 0.241460 11 6 0 3.613317 0.942298 0.315207 12 6 0 4.368439 -0.147752 -0.144663 13 6 0 3.724175 -1.272714 -0.681862 14 6 0 2.352575 -1.299706 -0.749783 15 1 0 1.860601 -2.170975 -1.166316 16 1 0 4.313449 -2.105548 -1.037595 17 7 0 5.789242 -0.109284 -0.071482 18 8 0 6.442188 -1.084592 -0.486827 19 8 0 6.343559 0.897868 0.406541 20 1 0 4.121179 1.806335 0.719126 21 1 0 1.683367 1.765014 0.590574 22 1 0 -0.251970 -1.186886 -0.888672 23 1 0 -0.401656 1.456439 0.669470 24 6 0 -2.981442 1.287152 0.931455 25 6 0 -4.351205 1.132155 1.043259 26 1 0 -4.931244 1.763135 1.705715 27 1 0 -2.487467 2.055336 1.515656 28 1 0 -2.346508 -1.140990 -1.340539 29 1 0 -4.750650 -1.428154 -1.160716 30 1 0 -8.119135 -0.809747 0.027572 31 1 0 -6.984988 -0.760415 -1.343641 32 1 0 -6.734514 -1.927997 -0.014642 33 8 0 -0.813380 2.306202 -1.462291 34 1 0 0.107108 2.227073 -1.742675 35 1 0 -0.120324 -1.354506 1.675579 36 8 0 -0.204704 -1.862665 2.500358 37 1 0 0.698569 -2.117781 2.722250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428579 0.000000 3 C 2.398133 1.362266 0.000000 4 C 2.837121 2.442675 1.397275 0.000000 5 C 4.226421 3.688221 2.411204 1.390330 0.000000 6 C 5.073026 4.181025 2.821333 2.437161 1.398717 7 C 6.519321 5.643569 4.285348 3.797402 2.523091 8 C 7.234886 6.552484 5.202101 4.416468 3.040068 9 C 8.659035 7.950295 6.596480 5.844224 4.467874 10 C 9.511996 8.643065 7.290092 6.746432 5.398662 11 C 10.868980 10.010125 8.658267 8.092570 6.733971 12 C 11.473962 10.745475 9.392075 8.662993 7.287040 13 C 10.816516 10.235111 8.901695 8.016821 6.661116 14 C 9.451162 8.900384 7.574993 6.654198 5.305916 15 H 9.070785 8.672891 7.396542 6.340024 5.063271 16 H 11.479332 10.993535 9.683210 8.714956 7.391821 17 N 12.895080 12.159901 10.807184 10.085533 8.709754 18 O 13.523651 12.886794 11.543681 10.719452 9.353976 19 O 13.561843 12.728185 11.377320 10.770899 9.401188 20 H 11.569569 10.624745 9.288489 8.840470 7.510022 21 H 9.204922 8.218780 6.890412 6.532552 5.255813 22 H 6.860075 6.378937 5.080756 4.063392 2.737532 23 H 7.149690 6.118737 4.803202 4.580810 3.434134 24 C 4.806805 3.619147 2.409863 2.776922 2.394122 25 C 3.657422 2.342721 1.398793 2.413747 2.773449 26 H 3.964181 2.537703 2.144350 3.390414 3.856650 27 H 5.755300 4.474793 3.387661 3.861050 3.379751 28 H 4.857334 4.562719 3.380582 2.126707 1.082807 29 H 2.544462 2.733459 2.162468 1.080748 2.137441 30 H 1.087200 2.016933 3.266224 3.898199 5.281408 31 H 1.092597 2.088193 2.723926 2.827289 4.158060 32 H 1.092655 2.087962 2.719068 2.823760 4.150093 33 O 7.148782 6.282407 5.033471 4.645686 3.582623 34 H 7.983160 7.164859 5.885189 5.376710 4.195210 35 H 7.237415 6.510384 5.297737 4.764582 3.723816 36 O 7.469640 6.761434 5.656286 5.228877 4.366483 37 H 8.417362 7.723325 6.603643 6.130570 5.191234 6 7 8 9 10 6 C 0.000000 7 C 1.464885 0.000000 8 C 2.512488 1.381934 0.000000 9 C 3.846278 2.497507 1.428200 0.000000 10 C 4.479549 3.021502 2.515060 1.422746 0.000000 11 C 5.850551 4.393834 3.766317 2.441803 1.373864 12 C 6.615231 5.197822 4.248758 2.821306 2.404964 13 C 6.236130 4.938779 3.734392 2.446550 2.793015 14 C 4.968429 3.764533 2.462468 1.422331 2.421661 15 H 5.014862 4.044072 2.662160 2.162828 3.406061 16 H 7.106751 5.880540 4.601279 3.427694 3.873358 17 N 8.025559 6.598090 5.671895 4.244511 3.703313 18 O 8.813276 7.432050 6.361461 4.970539 4.705257 19 O 8.573943 7.119811 6.378903 4.969058 4.105004 20 H 6.504973 5.062370 4.649050 3.423138 2.137446 21 H 4.137096 2.739784 2.766637 2.173656 1.081658 22 H 2.747058 2.129367 1.084817 2.133322 3.446876 23 H 2.143722 1.079438 2.120312 2.745694 2.733748 24 C 1.404477 2.474422 3.733560 4.929956 5.282401 25 C 2.434249 3.758048 4.916557 6.200144 6.645482 26 H 3.418050 4.625055 5.852016 7.066248 7.370942 27 H 2.152266 2.667360 4.003036 4.973934 5.030805 28 H 2.155920 2.765810 2.783261 4.141718 5.267867 29 H 3.405236 4.658840 5.067330 6.476370 7.504311 30 H 6.043240 7.502959 8.273593 9.694007 10.504466 31 H 5.130409 6.529850 7.193470 8.618704 9.509369 32 H 5.119443 6.510724 7.061701 8.465081 9.416935 33 O 2.777276 2.219321 2.982595 3.653358 3.767643 34 H 3.435109 2.518180 2.878589 3.191231 3.199471 35 H 3.202279 2.682548 2.319515 2.818202 3.570886 36 O 3.915346 3.577588 3.289550 3.682909 4.331232 37 H 4.706753 4.137956 3.635837 3.660245 4.205420 11 12 13 14 15 11 C 0.000000 12 C 1.403531 0.000000 13 C 2.431607 1.403282 0.000000 14 C 2.783928 2.399349 1.373545 0.000000 15 H 3.867737 3.380304 2.124729 1.083812 0.000000 16 H 3.407289 2.152514 1.080464 2.139449 2.457094 17 N 2.447448 1.423206 2.447577 3.699712 4.569841 18 O 3.571282 2.301126 2.731488 4.103700 4.757402 19 O 2.732131 2.301792 3.571726 4.700465 5.655846 20 H 1.080572 2.150749 3.406012 3.864342 4.948141 21 H 2.115986 3.377701 3.874504 3.411291 4.313941 22 H 4.574188 4.793906 3.982444 2.610685 2.347014 23 H 4.063232 5.098044 5.128046 4.146855 4.652532 24 C 6.632461 7.565563 7.356698 6.161992 6.309094 25 C 7.999982 8.892779 8.600651 7.353205 7.374240 26 H 8.695792 9.672615 9.478036 8.274327 8.357927 27 H 6.316605 7.390109 7.381700 6.309876 6.630262 28 H 6.526951 6.892544 6.107732 4.738731 4.334857 29 H 8.817784 9.264425 8.489765 7.116261 6.652853 30 H 11.866036 12.506295 11.873568 10.511948 10.142654 31 H 10.861633 11.432988 10.741814 9.371958 8.959106 32 H 10.743602 11.245521 10.500416 9.138401 8.675332 33 O 4.961388 5.882965 5.831561 4.851135 5.223302 34 H 4.263686 5.133456 5.143636 4.297223 4.769670 35 H 4.589770 4.991846 4.510475 3.464190 3.559080 36 O 5.217277 5.554341 5.090251 4.173729 4.219601 37 H 4.863506 5.056496 4.632106 3.931920 4.058829 16 17 18 19 20 16 H 0.000000 17 N 2.663909 0.000000 18 O 2.424299 1.245021 0.000000 19 O 3.902228 1.245042 2.176691 0.000000 20 H 4.292536 2.660280 3.898572 2.421156 0.000000 21 H 4.954747 4.561745 5.650437 4.743754 2.441549 22 H 4.659310 6.190740 6.706989 7.037385 5.537944 23 H 6.150938 6.428664 7.391351 6.773409 4.536621 24 C 8.282693 8.937607 9.820464 9.347873 7.124736 25 C 9.480976 10.276793 11.124409 10.716263 8.505344 26 H 10.390226 11.026930 11.927772 11.382343 9.106129 27 H 8.371649 8.701063 9.675114 8.975350 6.661132 28 H 6.736258 8.298515 8.830243 9.095411 7.399995 29 H 9.090209 10.677788 11.218368 11.443258 9.628347 30 H 12.545231 13.926356 14.572998 14.568085 12.535846 31 H 11.382343 12.853922 13.458391 13.544860 11.584048 32 H 11.096641 12.655252 13.212107 13.386520 11.503465 33 O 6.777040 7.166835 8.067979 7.529788 5.418332 34 H 6.079641 6.366953 7.257928 6.728985 4.727605 35 H 5.252020 6.286952 6.914869 6.961712 5.375506 36 O 5.743675 6.753968 7.328700 7.408398 5.945386 37 H 5.215740 6.144424 6.659941 6.806068 5.579019 21 22 23 24 25 21 H 0.000000 22 H 3.827194 0.000000 23 H 2.109209 3.072032 0.000000 24 C 4.701595 4.108984 2.598575 0.000000 25 C 6.084529 5.090583 3.980429 1.383031 0.000000 26 H 6.707952 6.109752 4.656719 2.151224 1.083250 27 H 4.282046 4.614135 2.329231 1.084163 2.132825 28 H 5.330474 2.143217 3.816966 3.385406 3.855968 29 H 7.393234 4.513351 5.530298 3.857481 3.401799 30 H 10.150636 7.929314 8.068898 5.622266 4.358887 31 H 9.233600 6.761835 7.232380 5.039541 4.026900 32 H 9.212238 6.583050 7.213009 5.031682 4.020428 33 O 3.277329 3.584115 2.331527 3.386588 4.491367 34 H 2.853444 3.537425 2.582859 4.192084 5.369994 35 H 3.763235 2.573093 2.998802 3.964603 4.948097 36 O 4.513551 3.456072 3.795707 4.482531 5.318417 37 H 4.537617 3.848226 4.266081 5.323814 6.235488 26 27 28 29 30 26 H 0.000000 27 H 2.468511 0.000000 28 H 4.939076 4.288849 0.000000 29 H 4.293410 4.941625 2.427900 0.000000 30 H 4.427024 6.491439 5.941773 3.625072 0.000000 31 H 4.459231 6.027581 4.654068 2.339147 1.780153 32 H 4.453747 6.020478 4.651019 2.345004 1.780292 33 O 5.223791 3.425445 3.774710 5.434929 8.081020 34 H 6.123041 4.168698 4.186382 6.107141 8.945788 35 H 5.732848 4.154030 3.754791 5.430461 8.184966 36 O 6.009831 4.640191 4.456527 5.853023 8.358321 37 H 6.913005 5.387170 5.170384 6.726589 9.312580 31 32 33 34 35 31 H 0.000000 32 H 1.786680 0.000000 33 O 6.892530 7.421857 0.000000 34 H 7.705981 8.188925 0.965492 0.000000 35 H 7.522782 6.850784 4.871071 4.956197 0.000000 36 O 7.871692 6.997707 5.783816 5.901399 0.972423 37 H 8.798351 7.923214 6.274392 6.258046 1.532545 36 37 36 O 0.000000 37 H 0.964480 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990064 -0.907413 -0.665409 2 8 0 -6.300741 -0.069078 0.263497 3 6 0 -4.949547 0.057328 0.144904 4 6 0 -4.177892 -0.572491 -0.835023 5 6 0 -2.801601 -0.377111 -0.860828 6 6 0 -2.155345 0.440753 0.071836 7 6 0 -0.706195 0.653680 0.094541 8 6 0 0.208892 -0.214159 -0.470447 9 6 0 1.627370 -0.130191 -0.326840 10 6 0 2.288535 0.879856 0.426069 11 6 0 3.657179 0.913512 0.540896 12 6 0 4.438614 -0.061041 -0.099028 13 6 0 3.823539 -1.068473 -0.857951 14 6 0 2.454469 -1.095112 -0.965481 15 1 0 1.985110 -1.875197 -1.553544 16 1 0 4.433016 -1.812109 -1.350847 17 7 0 5.856579 -0.023675 0.017138 18 8 0 6.533169 -0.895119 -0.559826 19 8 0 6.384842 0.878598 0.693134 20 1 0 4.142823 1.689066 1.115613 21 1 0 1.709595 1.649749 0.918082 22 1 0 -0.147402 -0.982767 -1.148034 23 1 0 -0.372055 1.311801 0.882206 24 6 0 -2.954628 1.070761 1.039716 25 6 0 -4.324285 0.884100 1.084115 26 1 0 -4.928903 1.370991 1.839630 27 1 0 -2.485764 1.717591 1.772646 28 1 0 -2.231070 -0.871295 -1.637196 29 1 0 -4.634419 -1.210611 -1.578260 30 1 0 -8.038707 -0.863466 -0.381824 31 1 0 -6.873168 -0.541657 -1.688309 32 1 0 -6.637521 -1.939620 -0.600931 33 8 0 -0.745263 2.549980 -1.057806 34 1 0 0.182663 2.534824 -1.324073 35 1 0 -0.074244 -1.636939 1.339437 36 8 0 -0.170850 -2.294386 2.049392 37 1 0 0.730482 -2.578591 2.241879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8997822 0.0964155 0.0938824 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.3198221611 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.33D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000034 0.000028 0.000034 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= 26856192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2201 765. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1013 667. Error on total polarization charges = 0.02511 SCF Done: E(RB3LYP) = -1012.42266917 A.U. after 11 cycles NFock= 11 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 -0.000000428 0.000008211 -0.000007433 2 8 0.000002684 -0.000002793 0.000004381 3 6 -0.000000831 0.000005155 -0.000005343 4 6 0.000000761 0.000000319 -0.000003299 5 6 0.000003185 0.000006937 -0.000005153 6 6 0.000000856 0.000007397 0.000001774 7 6 0.000006124 0.000001658 0.000006098 8 6 -0.000036497 -0.000001528 -0.000001452 9 6 0.000017546 -0.000000755 -0.000007012 10 6 -0.000000018 -0.000002954 0.000001618 11 6 0.000000955 -0.000002755 0.000003417 12 6 -0.000000523 -0.000004045 0.000001626 13 6 -0.000000629 -0.000001949 0.000000167 14 6 -0.000000354 0.000000131 -0.000001275 15 1 -0.000000651 0.000000410 -0.000000862 16 1 -0.000000413 -0.000002440 -0.000000259 17 7 0.000003854 -0.000004727 0.000003332 18 8 -0.000006057 -0.000005955 -0.000000949 19 8 0.000001152 -0.000002399 0.000008410 20 1 0.000001111 -0.000004933 0.000004773 21 1 -0.000001327 -0.000002060 0.000006452 22 1 0.000010206 -0.000007619 0.000008830 23 1 -0.000000402 -0.000002853 0.000006839 24 6 0.000003080 -0.000006726 0.000006421 25 6 -0.000000848 0.000003825 -0.000002138 26 1 0.000000311 0.000000915 0.000000090 27 1 0.000001549 -0.000000422 0.000003537 28 1 0.000002228 -0.000000721 -0.000001130 29 1 -0.000000200 0.000005710 -0.000004540 30 1 -0.000000480 0.000006292 -0.000004983 31 1 0.000000540 0.000006339 -0.000004202 32 1 -0.000002066 0.000004540 -0.000005083 33 8 0.000010958 0.000000274 -0.000003460 34 1 -0.000002526 0.000002592 0.000006405 35 1 -0.000002491 -0.000001810 0.000019475 36 8 -0.000007128 0.000005232 -0.000029288 37 1 -0.000003233 -0.000006494 -0.000005783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036497 RMS 0.000006546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029289 RMS 0.000004606 Search for a saddle point. Step number 118 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 62 86 87 88 90 91 92 93 95 97 98 99 110 112 113 114 115 116 117 118 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04752 0.00005 0.00101 0.00171 0.00307 Eigenvalues --- 0.00379 0.00512 0.00606 0.00693 0.00969 Eigenvalues --- 0.01155 0.01221 0.01404 0.01430 0.01519 Eigenvalues --- 0.01577 0.01694 0.01718 0.01743 0.01764 Eigenvalues --- 0.01772 0.01914 0.02092 0.02114 0.02217 Eigenvalues --- 0.02325 0.02344 0.02501 0.02619 0.02682 Eigenvalues --- 0.02711 0.02731 0.02871 0.03680 0.04652 Eigenvalues --- 0.06227 0.07364 0.08411 0.08454 0.08495 Eigenvalues --- 0.10215 0.10436 0.10527 0.10814 0.11108 Eigenvalues --- 0.11256 0.11570 0.11802 0.11911 0.12598 Eigenvalues --- 0.12825 0.14090 0.14823 0.15483 0.15652 Eigenvalues --- 0.16319 0.16763 0.17101 0.17362 0.18040 Eigenvalues --- 0.18844 0.19343 0.19411 0.19846 0.22306 Eigenvalues --- 0.23173 0.23952 0.25588 0.27830 0.27966 Eigenvalues --- 0.29158 0.30251 0.30761 0.32040 0.33047 Eigenvalues --- 0.33262 0.33483 0.33796 0.33881 0.34183 Eigenvalues --- 0.34654 0.34694 0.34800 0.35193 0.35312 Eigenvalues --- 0.35740 0.35845 0.36030 0.36675 0.37600 Eigenvalues --- 0.39082 0.39259 0.41225 0.41737 0.42763 Eigenvalues --- 0.43039 0.43089 0.43475 0.43902 0.44985 Eigenvalues --- 0.45852 0.47786 0.48220 0.48780 0.55127 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D23 1 0.84886 -0.18489 -0.17404 -0.15291 -0.14545 D32 D37 D26 D36 R14 1 -0.13742 0.12339 -0.12033 0.11753 -0.11098 RFO step: Lambda0=1.106496471D-09 Lambda=-1.00789093D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01212979 RMS(Int)= 0.00030112 Iteration 2 RMS(Cart)= 0.00029591 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69962 -0.00000 0.00000 -0.00002 -0.00002 2.69961 R2 2.05451 -0.00000 0.00000 0.00000 0.00000 2.05451 R3 2.06471 0.00000 0.00000 -0.00001 -0.00001 2.06470 R4 2.06482 -0.00000 0.00000 0.00001 0.00001 2.06483 R5 2.57431 -0.00000 0.00000 0.00012 0.00012 2.57443 R6 2.64047 0.00000 0.00000 0.00004 0.00004 2.64051 R7 2.64334 0.00000 0.00000 -0.00005 -0.00005 2.64329 R8 2.62734 -0.00000 0.00000 -0.00005 -0.00005 2.62729 R9 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04231 R10 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R11 2.04621 0.00000 0.00000 -0.00001 -0.00001 2.04620 R12 2.76823 -0.00001 0.00000 0.00003 0.00003 2.76826 R13 2.65408 -0.00000 0.00000 -0.00004 -0.00004 2.65403 R14 2.61148 -0.00001 0.00000 0.00034 0.00034 2.61182 R15 2.03984 0.00000 0.00000 0.00007 0.00007 2.03991 R16 4.19391 0.00000 0.00000 -0.00048 -0.00048 4.19343 R17 2.69891 0.00001 0.00000 0.00079 0.00079 2.69969 R18 2.05001 -0.00000 0.00000 -0.00008 -0.00008 2.04993 R19 4.38325 -0.00001 0.00000 -0.00672 -0.00672 4.37652 R20 2.68860 -0.00000 0.00000 -0.00004 -0.00004 2.68856 R21 2.68782 -0.00000 0.00000 -0.00008 -0.00008 2.68773 R22 2.59623 0.00000 0.00000 0.00004 0.00004 2.59627 R23 2.04404 0.00000 0.00000 0.00006 0.00006 2.04410 R24 2.65229 -0.00000 0.00000 -0.00002 -0.00002 2.65227 R25 2.04198 -0.00000 0.00000 -0.00001 -0.00001 2.04198 R26 2.65182 -0.00000 0.00000 -0.00007 -0.00007 2.65175 R27 2.68947 -0.00000 0.00000 0.00016 0.00016 2.68963 R28 2.59562 -0.00000 0.00000 0.00004 0.00004 2.59567 R29 2.04178 0.00000 0.00000 0.00001 0.00001 2.04180 R30 2.04811 -0.00000 0.00000 -0.00001 -0.00001 2.04810 R31 2.35275 -0.00000 0.00000 -0.00001 -0.00001 2.35274 R32 2.35279 0.00000 0.00000 0.00008 0.00008 2.35287 R33 2.61355 -0.00000 0.00000 0.00004 0.00004 2.61359 R34 2.04877 0.00000 0.00000 0.00005 0.00005 2.04882 R35 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 R36 1.82452 -0.00001 0.00000 -0.00009 -0.00009 1.82442 R37 1.83761 -0.00003 0.00000 -0.00018 -0.00018 1.83743 R38 1.82260 -0.00000 0.00000 0.00008 0.00008 1.82269 A1 1.84635 -0.00000 0.00000 -0.00001 -0.00001 1.84634 A2 1.93979 0.00000 0.00000 0.00003 0.00003 1.93982 A3 1.93940 0.00000 0.00000 -0.00004 -0.00004 1.93936 A4 1.91120 0.00000 0.00000 0.00000 0.00000 1.91120 A5 1.91134 -0.00000 0.00000 0.00001 0.00001 1.91135 A6 1.91449 0.00000 0.00000 0.00001 0.00001 1.91450 A7 2.06741 0.00000 0.00000 0.00019 0.00019 2.06760 A8 2.17365 0.00000 0.00000 0.00007 0.00007 2.17372 A9 2.02613 -0.00000 0.00000 -0.00016 -0.00016 2.02596 A10 2.08340 0.00000 0.00000 0.00009 0.00009 2.08350 A11 2.09019 -0.00000 0.00000 -0.00007 -0.00007 2.09012 A12 2.11198 0.00000 0.00000 0.00000 0.00000 2.11199 A13 2.08101 0.00000 0.00000 0.00006 0.00006 2.08107 A14 2.12606 -0.00000 0.00000 -0.00003 -0.00003 2.12603 A15 2.06094 0.00000 0.00000 0.00010 0.00010 2.06104 A16 2.09614 0.00000 0.00000 -0.00007 -0.00007 2.09607 A17 2.15604 -0.00001 0.00000 0.00022 0.00022 2.15626 A18 2.04751 0.00000 0.00000 0.00011 0.00011 2.04763 A19 2.07956 0.00001 0.00000 -0.00033 -0.00033 2.07923 A20 2.16210 -0.00001 0.00000 -0.00039 -0.00039 2.16171 A21 1.98904 0.00000 0.00000 0.00076 0.00076 1.98980 A22 1.66969 0.00001 0.00000 0.00027 0.00027 1.66996 A23 2.06716 0.00000 0.00000 -0.00056 -0.00056 2.06660 A24 1.91342 -0.00001 0.00000 0.00002 0.00002 1.91344 A25 1.43375 0.00000 0.00000 0.00038 0.00038 1.43414 A26 2.18908 -0.00001 0.00000 -0.00017 -0.00018 2.18891 A27 2.07467 0.00001 0.00000 0.00092 0.00091 2.07558 A28 1.55616 -0.00001 0.00000 -0.00099 -0.00099 1.55517 A29 2.01602 -0.00000 0.00000 -0.00070 -0.00069 2.01534 A30 1.64972 0.00002 0.00000 0.00668 0.00668 1.65640 A31 1.58348 -0.00000 0.00000 -0.00664 -0.00663 1.57685 A32 2.16096 -0.00001 0.00000 -0.00019 -0.00019 2.16077 A33 2.08578 0.00000 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-0.00000 0.00000 -0.00059 -0.00059 3.14049 D46 3.04699 0.00000 0.00000 -0.00020 -0.00020 3.04679 D47 -0.09062 0.00000 0.00000 0.00011 0.00011 -0.09051 D48 -1.61354 0.00000 0.00000 -0.00444 -0.00444 -1.61798 D49 1.53203 0.00000 0.00000 -0.00413 -0.00413 1.52790 D50 -2.40484 0.00001 0.00000 -0.06858 -0.06858 -2.47342 D51 -0.21304 -0.00000 0.00000 -0.06831 -0.06829 -0.28134 D52 1.80371 -0.00001 0.00000 -0.06947 -0.06949 1.73422 D53 3.13481 0.00000 0.00000 0.00055 0.00055 3.13535 D54 -0.01525 0.00000 0.00000 0.00042 0.00042 -0.01483 D55 -0.01066 0.00000 0.00000 0.00024 0.00024 -0.01042 D56 3.12247 0.00000 0.00000 0.00012 0.00012 3.12259 D57 -3.13622 -0.00000 0.00000 -0.00065 -0.00065 -3.13687 D58 0.00389 -0.00000 0.00000 -0.00052 -0.00052 0.00337 D59 0.00908 -0.00000 0.00000 -0.00037 -0.00037 0.00871 D60 -3.13400 -0.00000 0.00000 -0.00023 -0.00023 -3.13423 D61 0.00542 0.00000 0.00000 0.00009 0.00009 0.00550 D62 3.13990 -0.00000 0.00000 -0.00006 -0.00006 3.13984 D63 -3.12782 -0.00000 0.00000 0.00021 0.00021 -3.12761 D64 0.00666 -0.00000 0.00000 0.00006 0.00006 0.00673 D65 0.00193 -0.00000 0.00000 -0.00032 -0.00032 0.00161 D66 3.13857 -0.00000 0.00000 -0.00037 -0.00037 3.13820 D67 -3.13264 -0.00000 0.00000 -0.00017 -0.00017 -3.13281 D68 0.00400 0.00000 0.00000 -0.00023 -0.00023 0.00378 D69 -0.00351 0.00000 0.00000 0.00020 0.00020 -0.00331 D70 3.13683 0.00000 0.00000 0.00021 0.00021 3.13703 D71 -3.14015 -0.00000 0.00000 0.00025 0.00025 -3.13990 D72 0.00018 0.00000 0.00000 0.00026 0.00026 0.00044 D73 -3.13909 0.00000 0.00000 0.00165 0.00165 -3.13744 D74 0.00324 0.00000 0.00000 0.00150 0.00150 0.00473 D75 -0.00244 0.00000 0.00000 0.00160 0.00160 -0.00084 D76 3.13989 0.00000 0.00000 0.00144 0.00144 3.14133 D77 -0.00223 0.00000 0.00000 0.00015 0.00015 -0.00208 D78 3.14086 0.00000 0.00000 0.00002 0.00002 3.14088 D79 3.14064 0.00000 0.00000 0.00014 0.00014 3.14078 D80 0.00054 -0.00000 0.00000 0.00001 0.00001 0.00055 D81 -0.00716 0.00000 0.00000 0.00013 0.00013 -0.00703 D82 3.13487 0.00000 0.00000 0.00004 0.00004 3.13491 D83 3.13768 0.00000 0.00000 0.00006 0.00006 3.13774 D84 -0.00347 0.00000 0.00000 -0.00003 -0.00003 -0.00350 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.109582 0.001800 NO RMS Displacement 0.012205 0.001200 NO Predicted change in Energy=-5.098663D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.077245 -0.921276 -0.263668 2 8 0 -6.355032 0.068016 0.471534 3 6 0 -5.006392 0.150488 0.297417 4 6 0 -4.267093 -0.665909 -0.562448 5 6 0 -2.890293 -0.498437 -0.658969 6 6 0 -2.211902 0.473475 0.083713 7 6 0 -0.760814 0.666776 0.029800 8 6 0 0.131264 -0.307765 -0.376045 9 6 0 1.554127 -0.217086 -0.285583 10 6 0 2.243610 0.911946 0.237905 11 6 0 3.615072 0.948740 0.310711 12 6 0 4.370767 -0.143049 -0.144040 13 6 0 3.727184 -1.271414 -0.674787 14 6 0 2.355543 -1.299952 -0.741685 15 1 0 1.864036 -2.173857 -1.153213 16 1 0 4.317002 -2.105616 -1.026412 17 7 0 5.791698 -0.103254 -0.072443 18 8 0 6.444330 -1.079915 -0.485081 19 8 0 6.345816 0.906126 0.401205 20 1 0 4.122470 1.815282 0.709809 21 1 0 1.684420 1.771276 0.582741 22 1 0 -0.248838 -1.189566 -0.880706 23 1 0 -0.399639 1.461017 0.665412 24 6 0 -2.979110 1.288185 0.932319 25 6 0 -4.348761 1.132792 1.045182 26 1 0 -4.928515 1.763649 1.708003 27 1 0 -2.484784 2.056573 1.516007 28 1 0 -2.345210 -1.139789 -1.340154 29 1 0 -4.749212 -1.427862 -1.158267 30 1 0 -8.117644 -0.807682 0.030733 31 1 0 -6.982956 -0.759283 -1.340061 32 1 0 -6.734341 -1.927584 -0.011336 33 8 0 -0.812504 2.301439 -1.470021 34 1 0 0.107351 2.220039 -1.751662 35 1 0 -0.131445 -1.351030 1.674865 36 8 0 -0.227047 -1.862645 2.496161 37 1 0 0.663818 -2.175769 2.692684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428570 0.000000 3 C 2.398318 1.362332 0.000000 4 C 2.837505 2.442797 1.397296 0.000000 5 C 4.226775 3.688269 2.411152 1.390303 0.000000 6 C 5.073220 4.180948 2.821199 2.437115 1.398715 7 C 6.519611 5.643484 4.285219 3.797472 2.523252 8 C 7.235442 6.552224 5.201832 4.416849 3.040758 9 C 8.660077 7.950428 6.596621 5.845057 4.468941 10 C 9.512655 8.643116 7.290123 6.746810 5.399122 11 C 10.869798 10.010220 8.658350 8.093084 6.734565 12 C 11.475056 10.745522 9.392132 8.663779 7.287965 13 C 10.817915 10.235194 8.901816 8.017962 6.662487 14 C 9.452480 8.900413 7.575064 6.655332 5.307359 15 H 9.072307 8.672882 7.396600 6.341423 5.065072 16 H 11.480997 10.993673 9.683399 8.716347 7.393452 17 N 12.896334 12.160111 10.807402 10.086425 8.710749 18 O 13.524318 12.886292 11.543190 10.719699 9.354332 19 O 13.563186 12.728665 11.377802 10.771896 9.402258 20 H 11.570222 10.624866 9.288581 8.840798 7.510372 21 H 9.205054 8.218653 6.890234 6.532368 5.255610 22 H 6.861476 6.379316 5.081145 4.064711 2.739363 23 H 7.150450 6.119211 4.803653 4.581337 3.434647 24 C 4.806955 3.619114 2.409840 2.776997 2.394181 25 C 3.657446 2.342636 1.398768 2.413808 2.773475 26 H 3.964007 2.537514 2.144319 3.390454 3.856674 27 H 5.755478 4.474830 3.387718 3.861154 3.379798 28 H 4.857851 4.562859 3.380583 2.126739 1.082802 29 H 2.544930 2.733598 2.162486 1.080746 2.137455 30 H 1.087201 2.016917 3.266359 3.898552 5.281716 31 H 1.092590 2.088202 2.723201 2.826538 4.157141 32 H 1.092661 2.087932 2.720206 2.825397 4.151940 33 O 7.147598 6.283107 5.033798 4.643600 3.579709 34 H 7.981253 7.164928 5.884907 5.373888 4.191652 35 H 7.224039 6.495748 5.283657 4.751689 3.712807 36 O 7.445002 6.736377 5.632879 5.206654 4.348424 37 H 8.380801 7.696255 6.580278 6.098315 5.165146 6 7 8 9 10 6 C 0.000000 7 C 1.464899 0.000000 8 C 2.512398 1.382116 0.000000 9 C 3.846586 2.497925 1.428616 0.000000 10 C 4.479690 3.021586 2.515280 1.422723 0.000000 11 C 5.850729 4.393950 3.766610 2.441764 1.373886 12 C 6.615399 5.197996 4.249040 2.821166 2.404931 13 C 6.236401 4.939144 3.734770 2.446480 2.793038 14 C 4.968690 3.764956 2.462833 1.422286 2.421698 15 H 5.015140 4.044571 2.662478 2.162817 3.406092 16 H 7.107087 5.880983 4.601701 3.427661 3.873388 17 N 8.025872 6.598395 5.672258 4.244455 3.703496 18 O 8.812883 7.431698 6.361046 4.969745 4.704920 19 O 8.574528 7.120353 6.379522 4.969262 4.105459 20 H 6.505130 5.062405 4.649315 3.423114 2.137481 21 H 4.136985 2.739495 2.766582 2.173602 1.081690 22 H 2.747623 2.130058 1.084774 2.133207 3.446729 23 H 2.144274 1.079476 2.120160 2.745473 2.733314 24 C 1.404455 2.474172 3.732734 4.929438 5.282099 25 C 2.434191 3.757863 4.915863 6.199773 6.645285 26 H 3.418018 4.624848 5.851100 7.065574 7.370614 27 H 2.152239 2.666912 4.001707 4.972730 5.030052 28 H 2.155873 2.766001 2.784725 4.143468 5.268506 29 H 3.405222 4.659005 5.068090 6.477626 7.504903 30 H 6.043340 7.503131 8.274048 9.694947 10.505029 31 H 5.129306 6.528799 7.193422 8.619030 9.508549 32 H 5.121189 6.512712 7.063524 8.467569 9.419589 33 O 2.777383 2.219067 2.982520 3.653328 3.766634 34 H 3.434825 2.517924 2.877965 3.190944 3.198920 35 H 3.192004 2.678411 2.315956 2.823179 3.581453 36 O 3.900900 3.572929 3.285668 3.690331 4.347669 37 H 4.700531 4.147360 3.631826 3.674121 4.249197 11 12 13 14 15 11 C 0.000000 12 C 1.403523 0.000000 13 C 2.431637 1.403246 0.000000 14 C 2.783984 2.399319 1.373568 0.000000 15 H 3.867791 3.380282 2.124762 1.083809 0.000000 16 H 3.407300 2.152473 1.080472 2.139506 2.457189 17 N 2.447693 1.423291 2.447373 3.699613 4.569681 18 O 3.571194 2.300803 2.730484 4.102736 4.756279 19 O 2.732575 2.301929 3.571648 4.700559 5.655869 20 H 1.080568 2.150760 3.406031 3.864395 4.948191 21 H 2.116125 3.377767 3.874561 3.411298 4.313916 22 H 4.574017 4.793602 3.982192 2.610424 2.346769 23 H 4.062775 5.097549 5.127668 4.146553 4.652304 24 C 6.632108 7.564897 7.355863 6.161110 6.308030 25 C 7.999747 8.892254 8.599964 7.352471 7.373311 26 H 8.695365 9.671721 9.476835 8.273096 8.356390 27 H 6.315716 7.388685 7.379947 6.308106 6.628236 28 H 6.527807 6.894093 6.110156 4.741402 4.338433 29 H 8.818582 9.265712 8.491615 7.118107 6.655193 30 H 11.866761 12.507305 11.874879 10.513164 10.144068 31 H 10.860966 11.433164 10.742996 9.373257 8.961317 32 H 10.746502 11.248360 10.503058 9.140751 8.677363 33 O 4.960265 5.882180 5.831504 4.851497 5.224223 34 H 4.263061 5.132772 5.143257 4.297064 4.769738 35 H 4.602852 5.003753 4.518431 3.468059 3.557669 36 O 5.238507 5.573828 5.102980 4.179718 4.217512 37 H 4.913884 5.091210 4.641329 3.927325 4.028828 16 17 18 19 20 16 H 0.000000 17 N 2.663501 0.000000 18 O 2.422937 1.245016 0.000000 19 O 3.901892 1.245085 2.177054 0.000000 20 H 4.292522 2.660643 3.898841 2.421790 0.000000 21 H 4.954812 4.562112 5.650334 4.744476 2.441756 22 H 4.659107 6.190432 6.705747 7.037377 5.537796 23 H 6.150597 6.428377 7.390526 6.773394 4.536182 24 C 8.281773 8.937155 9.819274 9.347850 7.124591 25 C 9.480202 10.276468 11.123335 10.716345 8.505294 26 H 10.388831 11.026254 11.926318 11.382161 9.106008 27 H 8.369708 8.699896 9.673209 8.974731 6.660629 28 H 6.739164 8.300047 8.831237 9.096814 7.400384 29 H 9.092468 10.679157 11.219164 11.444610 9.628834 30 H 12.546817 13.927551 14.573649 14.569353 12.536406 31 H 11.384202 12.854144 13.458299 13.544805 11.582782 32 H 11.099291 12.658341 13.214399 13.389944 11.506496 33 O 6.777224 7.165980 8.066307 7.529272 5.416824 34 H 6.079345 6.366261 7.256116 6.729016 4.726928 35 H 5.258800 6.300290 6.926737 6.976523 5.390052 36 O 5.754645 6.776317 7.348996 7.433536 5.969632 37 H 5.213670 6.183559 6.686808 6.858138 5.641149 21 22 23 24 25 21 H 0.000000 22 H 3.826977 0.000000 23 H 2.108648 3.072265 0.000000 24 C 4.701499 4.108612 2.598996 0.000000 25 C 6.084471 5.090359 3.980894 1.383050 0.000000 26 H 6.707993 6.109195 4.657177 2.151262 1.083248 27 H 4.281897 4.613145 2.329383 1.084191 2.132946 28 H 5.330079 2.146706 3.817294 3.385413 3.855990 29 H 7.393052 4.515218 5.530842 3.857554 3.401837 30 H 10.150675 7.930616 8.069536 5.622281 4.358787 31 H 9.231701 6.763468 7.231301 5.038514 4.025955 32 H 9.214664 6.585000 7.215889 5.033231 4.021582 33 O 3.275597 3.584987 2.331704 3.390001 4.494118 34 H 2.852713 3.537066 2.583680 4.195039 5.372278 35 H 3.773446 2.563356 2.999755 3.952977 4.934737 36 O 4.529930 3.443362 3.798442 4.466227 5.297784 37 H 4.590496 3.817677 4.297323 5.326236 6.227904 26 27 28 29 30 26 H 0.000000 27 H 2.468702 0.000000 28 H 4.939096 4.288807 0.000000 29 H 4.293413 4.941727 2.428023 0.000000 30 H 4.426683 6.491465 5.942274 3.625559 0.000000 31 H 4.458319 6.026585 4.653329 2.338730 1.780150 32 H 4.454474 6.022045 4.653047 2.346468 1.780303 33 O 5.227867 3.431158 3.769364 5.431625 8.079849 34 H 6.126786 4.174152 4.180052 6.102909 8.943968 35 H 5.719633 4.144297 3.746427 5.418147 8.171767 36 O 5.989575 4.627997 4.441447 5.830426 8.333836 37 H 6.911064 5.404719 5.137245 6.685065 9.277485 31 32 33 34 35 31 H 0.000000 32 H 1.786686 0.000000 33 O 6.889077 7.421628 0.000000 34 H 7.701832 8.187812 0.965443 0.000000 35 H 7.508871 6.839147 4.867719 4.954861 0.000000 36 O 7.847058 6.973998 5.780395 5.901198 0.972326 37 H 8.760287 7.880742 6.289121 6.275747 1.532512 36 37 36 O 0.000000 37 H 0.964525 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989560 -0.901388 -0.667578 2 8 0 -6.299026 -0.067661 0.264558 3 6 0 -4.947826 0.058926 0.145470 4 6 0 -4.176771 -0.568146 -0.836717 5 6 0 -2.800469 -0.373028 -0.862463 6 6 0 -2.153683 0.441811 0.072475 7 6 0 -0.704509 0.654629 0.095489 8 6 0 0.210444 -0.214515 -0.468154 9 6 0 1.629318 -0.130679 -0.324237 10 6 0 2.290342 0.880998 0.426560 11 6 0 3.659003 0.914962 0.541341 12 6 0 4.440421 -0.060873 -0.096631 13 6 0 3.825447 -1.070082 -0.853205 14 6 0 2.456350 -1.097099 -0.960594 15 1 0 1.987010 -1.878566 -1.546828 16 1 0 4.435016 -1.814768 -1.344415 17 7 0 5.858521 -0.023297 0.018853 18 8 0 6.534314 -0.895300 -0.558190 19 8 0 6.387083 0.879522 0.693965 20 1 0 4.144632 1.691764 1.114376 21 1 0 1.711209 1.651921 0.916801 22 1 0 -0.145172 -0.984638 -1.144305 23 1 0 -0.369780 1.313235 0.882550 24 6 0 -2.952340 1.069173 1.042556 25 6 0 -4.322057 0.882787 1.086862 26 1 0 -4.926306 1.367588 1.844012 27 1 0 -2.482899 1.713686 1.777198 28 1 0 -2.230289 -0.864856 -1.640575 29 1 0 -4.633805 -1.203882 -1.581682 30 1 0 -8.038246 -0.856347 -0.384320 31 1 0 -6.871468 -0.532337 -1.689150 32 1 0 -6.639071 -1.934506 -0.606487 33 8 0 -0.742323 2.549240 -1.059188 34 1 0 0.185114 2.532238 -1.326867 35 1 0 -0.087491 -1.638972 1.333459 36 8 0 -0.195913 -2.301357 2.036956 37 1 0 0.694150 -2.638893 2.192405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9003510 0.0964239 0.0938627 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.3397680627 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.11D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.43D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001020 0.000189 0.000238 Ang= -0.12 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= 26838243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2478. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1219 540. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2478. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2113 1954. Error on total polarization charges = 0.02510 SCF Done: E(RB3LYP) = -1012.42266951 A.U. after 12 cycles NFock= 12 Conv=0.97D-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 0.000026054 -0.000001210 -0.000002561 2 8 0.000021654 0.000028434 -0.000021931 3 6 -0.000053919 -0.000012344 0.000015240 4 6 -0.000022531 0.000015106 0.000018672 5 6 0.000043772 -0.000007926 0.000000656 6 6 0.000026527 0.000099623 0.000056329 7 6 0.000162449 -0.000204016 -0.000124619 8 6 0.000221633 0.000088662 0.000080955 9 6 -0.000231663 0.000035669 -0.000003404 10 6 -0.000008537 -0.000016585 0.000002556 11 6 0.000013597 -0.000008362 0.000008757 12 6 0.000018204 0.000007113 0.000016381 13 6 -0.000040634 -0.000008728 -0.000010979 14 6 -0.000011001 0.000013942 0.000002595 15 1 -0.000002622 -0.000002316 -0.000005686 16 1 -0.000013355 0.000005989 0.000001906 17 7 -0.000129594 0.000003204 -0.000015846 18 8 0.000125684 0.000097696 0.000069321 19 8 0.000014720 -0.000126163 -0.000048356 20 1 0.000005863 0.000000731 0.000005650 21 1 0.000025496 -0.000013201 -0.000001830 22 1 -0.000100484 0.000018960 -0.000030775 23 1 -0.000081831 -0.000010211 0.000000709 24 6 -0.000020760 0.000009800 -0.000018764 25 6 0.000014013 -0.000001343 0.000013693 26 1 0.000000968 -0.000000343 0.000001344 27 1 -0.000018193 -0.000008309 -0.000002079 28 1 0.000016186 -0.000002215 -0.000010176 29 1 -0.000002507 0.000001855 -0.000005483 30 1 0.000000726 0.000001682 -0.000001511 31 1 -0.000003538 0.000009329 -0.000006594 32 1 0.000001571 0.000001272 -0.000012576 33 8 -0.000038032 0.000010363 0.000021121 34 1 0.000042100 -0.000000935 0.000000802 35 1 -0.000005218 0.000038142 -0.000116540 36 8 0.000048505 -0.000081502 0.000118089 37 1 -0.000045304 0.000018140 0.000004936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231663 RMS 0.000056930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232518 RMS 0.000040414 Search for a saddle point. Step number 119 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 62 87 88 89 90 91 92 93 95 96 97 98 99 110 112 113 114 115 116 117 118 119 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04747 0.00013 0.00061 0.00205 0.00306 Eigenvalues --- 0.00388 0.00507 0.00561 0.00679 0.00924 Eigenvalues --- 0.01129 0.01220 0.01330 0.01421 0.01430 Eigenvalues --- 0.01520 0.01675 0.01710 0.01723 0.01742 Eigenvalues --- 0.01769 0.01914 0.02084 0.02114 0.02218 Eigenvalues --- 0.02321 0.02342 0.02496 0.02618 0.02682 Eigenvalues --- 0.02711 0.02730 0.02868 0.03647 0.04650 Eigenvalues --- 0.06223 0.07349 0.08411 0.08444 0.08495 Eigenvalues --- 0.10194 0.10435 0.10539 0.10814 0.11108 Eigenvalues --- 0.11256 0.11570 0.11803 0.11910 0.12598 Eigenvalues --- 0.12824 0.14090 0.14827 0.15481 0.15652 Eigenvalues --- 0.16319 0.16763 0.17101 0.17358 0.18041 Eigenvalues --- 0.18844 0.19343 0.19412 0.19846 0.22281 Eigenvalues --- 0.23167 0.23920 0.25572 0.27828 0.27962 Eigenvalues --- 0.29163 0.30245 0.30774 0.32039 0.33047 Eigenvalues --- 0.33262 0.33483 0.33792 0.33881 0.34165 Eigenvalues --- 0.34653 0.34694 0.34799 0.35190 0.35308 Eigenvalues --- 0.35692 0.35839 0.36029 0.36677 0.37600 Eigenvalues --- 0.39083 0.39255 0.41228 0.41737 0.42759 Eigenvalues --- 0.43040 0.43081 0.43475 0.43904 0.44981 Eigenvalues --- 0.45848 0.47791 0.48219 0.48780 0.55129 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D23 1 -0.84970 0.18460 0.17392 0.15223 0.14378 D32 D37 D36 D26 R14 1 0.13746 -0.12244 -0.11934 0.11830 0.11066 RFO step: Lambda0=1.730879568D-08 Lambda=-3.68501809D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00946218 RMS(Int)= 0.00018741 Iteration 2 RMS(Cart)= 0.00018391 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69961 -0.00000 0.00000 0.00000 0.00000 2.69961 R2 2.05451 -0.00000 0.00000 -0.00000 -0.00000 2.05451 R3 2.06470 0.00000 0.00000 0.00001 0.00001 2.06471 R4 2.06483 0.00000 0.00000 -0.00001 -0.00001 2.06482 R5 2.57443 -0.00005 0.00000 -0.00014 -0.00014 2.57430 R6 2.64051 -0.00001 0.00000 -0.00003 -0.00003 2.64048 R7 2.64329 0.00001 0.00000 0.00004 0.00004 2.64333 R8 2.62729 0.00001 0.00000 0.00004 0.00004 2.62734 R9 2.04231 0.00000 0.00000 0.00000 0.00000 2.04232 R10 2.64319 -0.00002 0.00000 0.00001 0.00001 2.64319 R11 2.04620 0.00002 0.00000 0.00002 0.00002 2.04622 R12 2.76826 -0.00004 0.00000 -0.00004 -0.00004 2.76822 R13 2.65403 0.00002 0.00000 0.00002 0.00002 2.65406 R14 2.61182 -0.00017 0.00000 -0.00037 -0.00037 2.61145 R15 2.03991 -0.00004 0.00000 -0.00007 -0.00007 2.03984 R16 4.19343 -0.00001 0.00000 0.00031 0.00031 4.19374 R17 2.69969 -0.00023 0.00000 -0.00077 -0.00077 2.69892 R18 2.04993 0.00003 0.00000 0.00008 0.00008 2.05001 R19 4.37652 0.00002 0.00000 0.00425 0.00425 4.38077 R20 2.68856 -0.00001 0.00000 0.00003 0.00003 2.68859 R21 2.68773 -0.00001 0.00000 0.00006 0.00006 2.68780 R22 2.59627 -0.00001 0.00000 -0.00003 -0.00003 2.59623 R23 2.04410 -0.00002 0.00000 -0.00006 -0.00006 2.04404 R24 2.65227 -0.00002 0.00000 0.00001 0.00001 2.65228 R25 2.04198 0.00001 0.00000 0.00001 0.00001 2.04198 R26 2.65175 0.00003 0.00000 0.00006 0.00006 2.65181 R27 2.68963 0.00001 0.00000 -0.00015 -0.00015 2.68948 R28 2.59567 0.00000 0.00000 -0.00004 -0.00004 2.59563 R29 2.04180 -0.00001 0.00000 -0.00001 -0.00001 2.04178 R30 2.04810 0.00000 0.00000 0.00000 0.00000 2.04811 R31 2.35274 -0.00004 0.00000 -0.00000 -0.00000 2.35274 R32 2.35287 -0.00011 0.00000 -0.00009 -0.00009 2.35278 R33 2.61359 0.00000 0.00000 -0.00003 -0.00003 2.61356 R34 2.04882 -0.00002 0.00000 -0.00005 -0.00005 2.04878 R35 2.04704 -0.00000 0.00000 0.00000 0.00000 2.04704 R36 1.82442 0.00004 0.00000 0.00007 0.00007 1.82450 R37 1.83743 0.00014 0.00000 0.00019 0.00019 1.83762 R38 1.82269 -0.00005 0.00000 -0.00010 -0.00010 1.82259 A1 1.84634 0.00000 0.00000 0.00001 0.00001 1.84635 A2 1.93982 -0.00000 0.00000 -0.00003 -0.00003 1.93979 A3 1.93936 0.00000 0.00000 0.00005 0.00005 1.93941 A4 1.91120 -0.00000 0.00000 0.00000 0.00000 1.91120 A5 1.91135 -0.00000 0.00000 -0.00002 -0.00002 1.91133 A6 1.91450 -0.00000 0.00000 -0.00001 -0.00001 1.91449 A7 2.06760 -0.00007 0.00000 -0.00019 -0.00019 2.06740 A8 2.17372 -0.00004 0.00000 -0.00008 -0.00008 2.17365 A9 2.02596 0.00004 0.00000 0.00016 0.00016 2.02613 A10 2.08350 -0.00000 0.00000 -0.00009 -0.00009 2.08341 A11 2.09012 0.00001 0.00000 0.00006 0.00006 2.09018 A12 2.11199 -0.00001 0.00000 -0.00000 -0.00000 2.11198 A13 2.08107 -0.00001 0.00000 -0.00006 -0.00006 2.08101 A14 2.12603 -0.00001 0.00000 0.00002 0.00002 2.12605 A15 2.06104 0.00001 0.00000 -0.00007 -0.00007 2.06096 A16 2.09607 -0.00001 0.00000 0.00005 0.00005 2.09612 A17 2.15626 -0.00011 0.00000 -0.00031 -0.00031 2.15595 A18 2.04763 -0.00000 0.00000 -0.00009 -0.00009 2.04754 A19 2.07923 0.00011 0.00000 0.00040 0.00040 2.07963 A20 2.16171 -0.00001 0.00000 0.00028 0.00028 2.16200 A21 1.98980 -0.00005 0.00000 -0.00078 -0.00078 1.98901 A22 1.66996 0.00001 0.00000 -0.00017 -0.00017 1.66979 A23 2.06660 0.00006 0.00000 0.00063 0.00063 2.06723 A24 1.91344 0.00000 0.00000 -0.00001 -0.00001 1.91344 A25 1.43414 -0.00002 0.00000 -0.00033 -0.00033 1.43381 A26 2.18891 0.00002 0.00000 0.00018 0.00017 2.18908 A27 2.07558 -0.00008 0.00000 -0.00087 -0.00088 2.07471 A28 1.55517 0.00001 0.00000 0.00004 0.00004 1.55521 A29 2.01534 0.00006 0.00000 0.00065 0.00066 2.01599 A30 1.65640 -0.00002 0.00000 -0.00432 -0.00432 1.65208 A31 1.57685 0.00001 0.00000 0.00510 0.00510 1.58195 A32 2.16077 0.00004 0.00000 0.00017 0.00017 2.16094 A33 2.08584 -0.00003 0.00000 -0.00006 -0.00006 2.08578 A34 2.03657 -0.00001 0.00000 -0.00011 -0.00011 2.03646 A35 2.12295 0.00001 0.00000 0.00005 0.00005 2.12300 A36 2.09117 0.00001 0.00000 0.00009 0.00009 2.09127 A37 2.06903 -0.00002 0.00000 -0.00014 -0.00014 2.06889 A38 2.09379 0.00001 0.00000 0.00006 0.00006 2.09385 A39 2.10573 -0.00000 0.00000 -0.00002 -0.00002 2.10571 A40 2.08364 -0.00001 0.00000 -0.00003 -0.00003 2.08361 A41 2.09568 -0.00002 0.00000 -0.00009 -0.00009 2.09560 A42 2.09380 -0.00009 0.00000 -0.00026 -0.00026 2.09354 A43 2.09369 0.00011 0.00000 0.00035 0.00035 2.09403 A44 2.08647 0.00000 0.00000 0.00002 0.00002 2.08649 A45 2.08697 0.00001 0.00000 0.00003 0.00003 2.08700 A46 2.10974 -0.00001 0.00000 -0.00005 -0.00005 2.10970 A47 2.13086 0.00001 0.00000 0.00007 0.00007 2.13093 A48 2.07160 -0.00000 0.00000 -0.00005 -0.00005 2.07156 A49 2.08072 -0.00000 0.00000 -0.00002 -0.00002 2.08069 A50 2.07684 0.00021 0.00000 0.00058 0.00058 2.07742 A51 2.07843 -0.00002 0.00000 -0.00003 -0.00003 2.07840 A52 2.12792 -0.00019 0.00000 -0.00055 -0.00055 2.12737 A53 2.12364 0.00000 0.00000 0.00006 0.00006 2.12370 A54 2.07985 0.00001 0.00000 0.00007 0.00007 2.07992 A55 2.07970 -0.00001 0.00000 -0.00013 -0.00013 2.07956 A56 2.09540 -0.00000 0.00000 0.00003 0.00003 2.09543 A57 2.07654 0.00000 0.00000 0.00001 0.00001 2.07655 A58 2.11124 0.00000 0.00000 -0.00004 -0.00004 2.11120 A59 1.68390 -0.00001 0.00000 -0.00011 -0.00011 1.68379 A60 1.82565 0.00002 0.00000 0.00004 0.00004 1.82569 A61 3.14976 0.00003 0.00000 0.00394 0.00394 3.15370 A62 3.05346 0.00004 0.00000 0.00367 0.00367 3.05713 D1 3.13822 -0.00001 0.00000 -0.00182 -0.00182 3.13639 D2 -1.07198 -0.00001 0.00000 -0.00183 -0.00183 -1.07381 D3 1.06530 -0.00001 0.00000 -0.00183 -0.00183 1.06347 D4 0.00595 0.00000 0.00000 0.00105 0.00105 0.00699 D5 -3.13751 0.00000 0.00000 0.00095 0.00095 -3.13656 D6 -3.13708 -0.00000 0.00000 -0.00018 -0.00018 -3.13726 D7 0.00657 -0.00000 0.00000 -0.00018 -0.00018 0.00640 D8 0.00643 -0.00000 0.00000 -0.00008 -0.00008 0.00635 D9 -3.13310 -0.00000 0.00000 -0.00008 -0.00008 -3.13318 D10 3.14119 0.00000 0.00000 0.00023 0.00023 3.14142 D11 -0.00074 0.00000 0.00000 0.00016 0.00016 -0.00058 D12 -0.00216 0.00000 0.00000 0.00014 0.00014 -0.00203 D13 3.13909 0.00000 0.00000 0.00007 0.00007 3.13916 D14 -0.00168 0.00000 0.00000 -0.00002 -0.00002 -0.00170 D15 -3.13225 -0.00000 0.00000 -0.00015 -0.00015 -3.13240 D16 3.13789 0.00000 0.00000 -0.00002 -0.00002 3.13787 D17 0.00732 -0.00000 0.00000 -0.00015 -0.00015 0.00717 D18 3.12163 -0.00001 0.00000 -0.00022 -0.00022 3.12141 D19 -0.00711 -0.00000 0.00000 0.00006 0.00006 -0.00705 D20 -0.03120 -0.00000 0.00000 -0.00009 -0.00009 -0.03129 D21 3.12324 0.00000 0.00000 0.00019 0.00019 3.12343 D22 -0.38800 0.00002 0.00000 0.00365 0.00365 -0.38435 D23 3.14091 0.00001 0.00000 0.00316 0.00316 -3.13912 D24 1.67587 0.00002 0.00000 0.00364 0.00364 1.67951 D25 2.74052 0.00001 0.00000 0.00336 0.00336 2.74389 D26 -0.01375 -0.00000 0.00000 0.00287 0.00287 -0.01088 D27 -1.47879 0.00002 0.00000 0.00335 0.00335 -1.47544 D28 0.01150 0.00000 0.00000 -0.00000 -0.00000 0.01150 D29 -3.13328 -0.00000 0.00000 -0.00007 -0.00007 -3.13335 D30 -3.11783 0.00001 0.00000 0.00027 0.00027 -3.11756 D31 0.02058 0.00001 0.00000 0.00020 0.00020 0.02077 D32 -2.99762 0.00001 0.00000 -0.00009 -0.00009 -2.99770 D33 0.23620 0.00001 0.00000 0.00051 0.00051 0.23672 D34 -1.33287 -0.00001 0.00000 -0.00535 -0.00535 -1.33822 D35 -0.25912 -0.00001 0.00000 0.00013 0.00013 -0.25899 D36 2.97470 0.00000 0.00000 0.00073 0.00073 2.97544 D37 1.40562 -0.00002 0.00000 -0.00513 -0.00513 1.40049 D38 1.34017 0.00000 0.00000 -0.00003 -0.00003 1.34014 D39 -1.70919 0.00001 0.00000 0.00057 0.00057 -1.70862 D40 3.00492 -0.00001 0.00000 -0.00529 -0.00529 2.99962 D41 -2.80191 -0.00002 0.00000 -0.00236 -0.00236 -2.80427 D42 -0.54966 -0.00003 0.00000 -0.00213 -0.00213 -0.55179 D43 1.50003 0.00003 0.00000 -0.00157 -0.00157 1.49846 D44 -0.00539 0.00001 0.00000 0.00091 0.00091 -0.00449 D45 3.14049 0.00000 0.00000 0.00064 0.00064 3.14112 D46 3.04679 -0.00001 0.00000 0.00025 0.00025 3.04704 D47 -0.09051 -0.00001 0.00000 -0.00002 -0.00002 -0.09053 D48 -1.61798 0.00000 0.00000 0.00392 0.00392 -1.61405 D49 1.52790 0.00000 0.00000 0.00365 0.00365 1.53156 D50 -2.47342 -0.00002 0.00000 0.05430 0.05430 -2.41912 D51 -0.28134 -0.00001 0.00000 0.05408 0.05409 -0.22725 D52 1.73422 0.00006 0.00000 0.05518 0.05517 1.78939 D53 3.13535 -0.00001 0.00000 -0.00045 -0.00045 3.13490 D54 -0.01483 -0.00001 0.00000 -0.00033 -0.00033 -0.01515 D55 -0.01042 -0.00000 0.00000 -0.00019 -0.00019 -0.01060 D56 3.12259 -0.00000 0.00000 -0.00006 -0.00006 3.12253 D57 -3.13687 0.00001 0.00000 0.00055 0.00055 -3.13633 D58 0.00337 0.00000 0.00000 0.00043 0.00043 0.00380 D59 0.00871 0.00000 0.00000 0.00029 0.00029 0.00900 D60 -3.13423 0.00000 0.00000 0.00018 0.00018 -3.13406 D61 0.00550 -0.00000 0.00000 -0.00009 -0.00009 0.00542 D62 3.13984 0.00000 0.00000 0.00005 0.00005 3.13988 D63 -3.12761 -0.00000 0.00000 -0.00021 -0.00021 -3.12782 D64 0.00673 -0.00000 0.00000 -0.00008 -0.00008 0.00665 D65 0.00161 0.00000 0.00000 0.00027 0.00027 0.00188 D66 3.13820 0.00000 0.00000 0.00034 0.00034 3.13854 D67 -3.13281 0.00000 0.00000 0.00014 0.00014 -3.13268 D68 0.00378 0.00000 0.00000 0.00021 0.00021 0.00399 D69 -0.00331 -0.00000 0.00000 -0.00016 -0.00016 -0.00348 D70 3.13703 -0.00000 0.00000 -0.00016 -0.00016 3.13688 D71 -3.13990 -0.00000 0.00000 -0.00023 -0.00024 -3.14014 D72 0.00044 -0.00000 0.00000 -0.00023 -0.00023 0.00022 D73 -3.13744 -0.00002 0.00000 -0.00147 -0.00147 -3.13891 D74 0.00473 -0.00000 0.00000 -0.00132 -0.00132 0.00341 D75 -0.00084 -0.00002 0.00000 -0.00140 -0.00140 -0.00224 D76 3.14133 -0.00000 0.00000 -0.00125 -0.00125 3.14008 D77 -0.00208 -0.00000 0.00000 -0.00012 -0.00012 -0.00220 D78 3.14088 0.00000 0.00000 -0.00001 -0.00001 3.14087 D79 3.14078 -0.00000 0.00000 -0.00013 -0.00013 3.14065 D80 0.00055 0.00000 0.00000 -0.00001 -0.00001 0.00054 D81 -0.00703 -0.00000 0.00000 -0.00009 -0.00009 -0.00713 D82 3.13491 -0.00000 0.00000 -0.00003 -0.00003 3.13488 D83 3.13774 0.00000 0.00000 -0.00002 -0.00002 3.13772 D84 -0.00350 0.00000 0.00000 0.00004 0.00004 -0.00346 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.087301 0.001800 NO RMS Displacement 0.009422 0.001200 NO Predicted change in Energy=-1.851043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.077866 -0.922409 -0.266513 2 8 0 -6.356549 0.067616 0.468587 3 6 0 -5.007829 0.149950 0.295596 4 6 0 -4.268023 -0.666433 -0.563823 5 6 0 -2.891121 -0.499108 -0.659478 6 6 0 -2.213061 0.472694 0.083657 7 6 0 -0.761871 0.665295 0.030534 8 6 0 0.129818 -0.307972 -0.378541 9 6 0 1.552313 -0.218309 -0.287737 10 6 0 2.242496 0.908031 0.240647 11 6 0 3.613943 0.943571 0.314001 12 6 0 4.369081 -0.146844 -0.144967 13 6 0 3.724829 -1.272457 -0.680808 14 6 0 2.353212 -1.299704 -0.748324 15 1 0 1.861241 -2.171480 -1.163798 16 1 0 4.314119 -2.105590 -1.035812 17 7 0 5.789907 -0.108096 -0.072234 18 8 0 6.442876 -1.083654 -0.486940 19 8 0 6.344215 0.899542 0.404767 20 1 0 4.121802 1.808086 0.716899 21 1 0 1.683941 1.766302 0.589038 22 1 0 -0.251350 -1.187326 -0.886752 23 1 0 -0.401118 1.457522 0.668830 24 6 0 -2.980783 1.287369 0.931851 25 6 0 -4.350498 1.132079 1.043897 26 1 0 -4.930555 1.762940 1.706452 27 1 0 -2.486868 2.055653 1.515975 28 1 0 -2.345731 -1.140617 -1.340282 29 1 0 -4.749803 -1.428313 -1.160013 30 1 0 -8.118316 -0.809984 0.028156 31 1 0 -6.984014 -0.760192 -1.342916 32 1 0 -6.733827 -1.928376 -0.014389 33 8 0 -0.812828 2.305323 -1.463687 34 1 0 0.107647 2.225855 -1.743987 35 1 0 -0.124401 -1.352800 1.675184 36 8 0 -0.212859 -1.861513 2.499196 37 1 0 0.687562 -2.129571 2.717356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428573 0.000000 3 C 2.398119 1.362259 0.000000 4 C 2.837099 2.442670 1.397281 0.000000 5 C 4.226397 3.688210 2.411201 1.390326 0.000000 6 C 5.072993 4.180998 2.821313 2.437152 1.398718 7 C 6.519267 5.643539 4.285324 3.797350 2.523026 8 C 7.234693 6.552224 5.201881 4.416314 3.039989 9 C 8.658880 7.950087 6.596314 5.844087 4.467790 10 C 9.511933 8.643022 7.290056 6.746330 5.398545 11 C 10.868931 10.010090 8.658241 8.092471 6.733858 12 C 11.473835 10.745305 9.391945 8.662851 7.286930 13 C 10.816302 10.234797 8.901456 8.016647 6.661030 14 C 9.450912 8.900021 7.574707 6.654009 5.305835 15 H 9.070443 8.672387 7.396147 6.339796 5.063212 16 H 11.479071 10.993144 9.682914 8.714765 7.391746 17 N 12.894977 12.159759 10.807080 10.085403 8.709650 18 O 13.523500 12.886572 11.543517 10.719298 9.353875 19 O 13.561799 12.728141 11.377289 10.770796 9.401079 20 H 11.569583 10.624816 9.288545 8.840399 7.509903 21 H 9.204912 8.218852 6.890464 6.532471 5.255670 22 H 6.859752 6.378501 5.080388 4.063161 2.737461 23 H 7.149678 6.118749 4.803211 4.580783 3.434082 24 C 4.806796 3.619145 2.409867 2.776935 2.394131 25 C 3.657408 2.342713 1.398791 2.413755 2.773452 26 H 3.964169 2.537694 2.144346 3.390420 3.856652 27 H 5.755292 4.474790 3.387665 3.861066 3.379766 28 H 4.857335 4.562729 3.380596 2.126722 1.082811 29 H 2.544437 2.733455 2.162473 1.080748 2.137441 30 H 1.087200 2.016924 3.266209 3.898179 5.281387 31 H 1.092596 2.088186 2.723672 2.827080 4.157767 32 H 1.092657 2.087963 2.719301 2.823928 4.150342 33 O 7.148579 6.282822 5.033760 4.645370 3.582023 34 H 7.982862 7.165145 5.885353 5.376300 4.194543 35 H 7.232295 6.504854 5.292389 4.759607 3.719432 36 O 7.460522 6.752024 5.647439 5.220600 4.359639 37 H 8.406105 7.713890 6.595348 6.120845 5.183473 6 7 8 9 10 6 C 0.000000 7 C 1.464879 0.000000 8 C 2.512399 1.381919 0.000000 9 C 3.846227 2.497499 1.428208 0.000000 10 C 4.479526 3.021471 2.515048 1.422738 0.000000 11 C 5.850535 4.393807 3.766312 2.441797 1.373867 12 C 6.615187 5.197792 4.248750 2.821289 2.404959 13 C 6.236064 4.938761 3.734394 2.446540 2.793013 14 C 4.968344 3.764517 2.462469 1.422320 2.421656 15 H 5.014752 4.044062 2.662164 2.162821 3.406055 16 H 7.106677 5.880525 4.601285 3.427685 3.873356 17 N 8.025529 6.598067 5.671894 4.244501 3.703314 18 O 8.813232 7.432024 6.361458 4.970524 4.705251 19 O 8.573931 7.119788 6.378903 4.969052 4.105010 20 H 6.504979 5.062344 4.649046 3.423133 2.137453 21 H 4.137084 2.739733 2.766609 2.173647 1.081660 22 H 2.746939 2.129379 1.084819 2.133311 3.446857 23 H 2.143700 1.079438 2.120342 2.745783 2.733858 24 C 1.404466 2.474453 3.733373 4.929850 5.282452 25 C 2.434232 3.758063 4.916331 6.199998 6.645523 26 H 3.418035 4.625089 5.851772 7.066095 7.371031 27 H 2.152270 2.667441 4.002869 4.973858 5.030942 28 H 2.155917 2.765695 2.783268 4.141648 5.267648 29 H 3.405231 4.658777 5.067204 6.476236 7.504172 30 H 6.043209 7.502915 8.273398 9.693860 10.504435 31 H 5.130020 6.529429 7.193130 8.618348 9.508897 32 H 5.119773 6.511023 7.061723 8.465174 9.417252 33 O 2.777311 2.219231 2.982522 3.653146 3.767252 34 H 3.435046 2.518002 2.878405 3.190872 3.198908 35 H 3.198107 2.680289 2.318206 2.819840 3.573718 36 O 3.909496 3.574977 3.288204 3.685505 4.335918 37 H 4.703379 4.138979 3.635090 3.664874 4.216507 11 12 13 14 15 11 C 0.000000 12 C 1.403528 0.000000 13 C 2.431608 1.403279 0.000000 14 C 2.783928 2.399344 1.373547 0.000000 15 H 3.867738 3.380300 2.124731 1.083812 0.000000 16 H 3.407290 2.152513 1.080464 2.139453 2.457099 17 N 2.447447 1.423213 2.447580 3.699716 4.569845 18 O 3.571276 2.301127 2.731486 4.103700 4.757403 19 O 2.732135 2.301800 3.571728 4.700469 5.655849 20 H 1.080571 2.150747 3.406012 3.864343 4.948141 21 H 2.115996 3.377702 3.874505 3.411283 4.313930 22 H 4.574169 4.793875 3.982419 2.610658 2.346988 23 H 4.063345 5.098143 5.128133 4.146922 4.652575 24 C 6.632522 7.565514 7.356534 6.161772 6.308769 25 C 8.000038 8.892700 8.600425 7.352915 7.373813 26 H 8.695903 9.672551 9.477779 8.273993 8.357420 27 H 6.316753 7.390112 7.381555 6.309663 6.629924 28 H 6.526730 6.892392 6.107698 4.738754 4.335024 29 H 8.817641 9.264261 8.489600 7.116098 6.652684 30 H 11.866025 12.506191 11.873356 10.511691 10.142286 31 H 10.861164 11.432587 10.741514 9.371681 8.958926 32 H 10.743941 11.245687 10.500373 9.138281 8.674989 33 O 4.960932 5.882545 5.831273 4.850956 5.223250 34 H 4.263060 5.132873 5.143203 4.296914 4.769514 35 H 4.593622 4.995865 4.513726 3.466234 3.559891 36 O 5.223791 5.561103 5.095567 4.176930 4.220841 37 H 4.876887 5.067315 4.637580 3.933702 4.054952 16 17 18 19 20 16 H 0.000000 17 N 2.663910 0.000000 18 O 2.424297 1.245016 0.000000 19 O 3.902227 1.245039 2.176682 0.000000 20 H 4.292534 2.660274 3.898561 2.421157 0.000000 21 H 4.954748 4.561754 5.650437 4.743773 2.441569 22 H 4.659286 6.190716 6.706956 7.037366 5.537928 23 H 6.151020 6.428774 7.391458 6.773522 4.536740 24 C 8.282480 8.937589 9.820390 9.347931 7.124890 25 C 9.480680 10.276750 11.124292 10.716317 8.505514 26 H 10.389876 11.026912 11.927657 11.382455 9.106393 27 H 8.371439 8.701104 9.675084 8.975489 6.661405 28 H 6.736281 8.298352 8.830121 9.095197 7.399717 29 H 9.090039 10.677627 11.218194 11.443106 9.628211 30 H 12.544962 13.926284 14.572870 14.568086 12.535913 31 H 11.382101 12.853518 13.458035 13.544401 11.583524 32 H 11.096479 12.655460 13.212205 13.386860 11.503939 33 O 6.776786 7.166369 8.067493 7.529317 5.417820 34 H 6.079255 6.366330 7.257283 6.728375 4.726936 35 H 5.255156 6.291407 6.919274 6.966348 5.379568 36 O 5.748861 6.761651 7.336272 7.416555 5.952464 37 H 5.219077 6.156468 6.669715 6.820654 5.594727 21 22 23 24 25 21 H 0.000000 22 H 3.827170 0.000000 23 H 2.109309 3.072050 0.000000 24 C 4.701760 4.108678 2.598615 0.000000 25 C 6.084702 5.090193 3.980476 1.383036 0.000000 26 H 6.708217 6.109315 4.656794 2.151229 1.083249 27 H 4.282357 4.613844 2.329327 1.084165 2.132830 28 H 5.330170 2.143432 3.816855 3.385409 3.855976 29 H 7.393092 4.513183 5.530259 3.857493 3.401805 30 H 10.150669 7.928971 8.068902 5.622259 4.358875 31 H 9.233042 6.761604 7.231867 5.039140 4.026534 32 H 9.212687 6.582756 7.213480 5.032070 4.020773 33 O 3.276901 3.584231 2.331502 3.387456 4.492170 34 H 2.852875 3.537448 2.582802 4.192763 5.370633 35 H 3.765451 2.570411 2.997871 3.960045 4.942979 36 O 4.517477 3.452630 3.794954 4.475872 5.310324 37 H 4.549763 3.841742 4.271876 5.321679 6.230641 26 27 28 29 30 26 H 0.000000 27 H 2.468515 0.000000 28 H 4.939083 4.288854 0.000000 29 H 4.293412 4.941640 2.427927 0.000000 30 H 4.427012 6.491432 5.941774 3.625046 0.000000 31 H 4.458871 6.027153 4.653859 2.339132 1.780157 32 H 4.454088 6.020895 4.651231 2.344967 1.780286 33 O 5.224905 3.426825 3.773529 5.434338 8.080896 34 H 6.123993 4.169871 4.185113 6.106454 8.945572 35 H 5.727820 4.150199 3.751314 5.425715 8.179854 36 O 6.001812 4.634871 4.450890 5.844769 8.349131 37 H 6.909183 5.388546 5.161717 6.714960 9.301430 31 32 33 34 35 31 H 0.000000 32 H 1.786681 0.000000 33 O 6.891698 7.421786 0.000000 34 H 7.705127 8.188706 0.965483 0.000000 35 H 7.517606 6.846200 4.869118 4.954932 0.000000 36 O 7.862778 6.988963 5.781603 5.900330 0.972425 37 H 8.787155 7.910748 6.276989 6.261759 1.532574 36 37 36 O 0.000000 37 H 0.964473 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989444 -0.906326 -0.666203 2 8 0 -6.300062 -0.068869 0.263441 3 6 0 -4.948894 0.057717 0.144816 4 6 0 -4.177211 -0.571820 -0.835277 5 6 0 -2.800930 -0.376384 -0.861017 6 6 0 -2.154722 0.441243 0.071889 7 6 0 -0.705558 0.654028 0.094665 8 6 0 0.209400 -0.214385 -0.469614 9 6 0 1.627898 -0.130483 -0.326076 10 6 0 2.289168 0.880090 0.426020 11 6 0 3.657824 0.913741 0.540738 12 6 0 4.439144 -0.061355 -0.098493 13 6 0 3.823954 -1.069354 -0.856563 14 6 0 2.454872 -1.095988 -0.963971 15 1 0 1.985418 -1.876518 -1.551367 16 1 0 4.433348 -1.813433 -1.348894 17 7 0 5.857128 -0.023973 0.017524 18 8 0 6.533627 -0.895789 -0.558974 19 8 0 6.385492 0.878683 0.692925 20 1 0 4.143563 1.689705 1.114822 21 1 0 1.710300 1.650394 0.917478 22 1 0 -0.146966 -0.983538 -1.146546 23 1 0 -0.371475 1.312546 0.882021 24 6 0 -2.954017 1.070995 1.039909 25 6 0 -4.323678 0.884295 1.084225 26 1 0 -4.928327 1.370992 1.839840 27 1 0 -2.485187 1.717647 1.773022 28 1 0 -2.230345 -0.870358 -1.637485 29 1 0 -4.633713 -1.209760 -1.578684 30 1 0 -8.038139 -0.862214 -0.382836 31 1 0 -6.872174 -0.539907 -1.688823 32 1 0 -6.637281 -1.938703 -0.602350 33 8 0 -0.744037 2.549524 -1.058852 34 1 0 0.183918 2.533879 -1.324956 35 1 0 -0.079024 -1.635855 1.338787 36 8 0 -0.179940 -2.293897 2.047594 37 1 0 0.718720 -2.590366 2.233938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9000288 0.0964202 0.0938826 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.3552361022 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.35D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001009 -0.000118 -0.000154 Ang= 0.12 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= 26910075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 2495 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2673. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2861 2715. Error on total polarization charges = 0.02511 SCF Done: E(RB3LYP) = -1012.42266970 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 -0.000003320 0.000003275 -0.000004338 2 8 -0.000001883 0.000005527 -0.000002601 3 6 0.000005659 0.000002456 -0.000001719 4 6 0.000000559 0.000003484 -0.000004322 5 6 -0.000001972 0.000002748 -0.000000500 6 6 -0.000001028 -0.000004586 -0.000003760 7 6 -0.000008802 0.000019475 0.000009422 8 6 -0.000016119 -0.000010734 -0.000006916 9 6 0.000014652 -0.000002637 0.000000757 10 6 0.000000611 -0.000001561 0.000002975 11 6 -0.000000171 -0.000003078 0.000003441 12 6 -0.000000430 -0.000003804 0.000002515 13 6 0.000000831 -0.000001673 0.000000810 14 6 0.000000194 -0.000001378 -0.000001586 15 1 -0.000000899 0.000000215 -0.000002072 16 1 -0.000000383 -0.000002242 -0.000000777 17 7 0.000006777 -0.000004333 0.000003947 18 8 -0.000006270 -0.000008924 -0.000000911 19 8 -0.000001271 -0.000001192 0.000007317 20 1 0.000000928 -0.000004766 0.000005257 21 1 0.000000071 -0.000002654 0.000004822 22 1 0.000005890 0.000000112 0.000000334 23 1 0.000006527 -0.000002211 0.000003958 24 6 0.000001489 -0.000000818 0.000001643 25 6 -0.000000528 0.000000976 -0.000000468 26 1 0.000000507 0.000000479 0.000000919 27 1 0.000001666 -0.000000825 0.000002920 28 1 0.000000020 0.000003412 -0.000001803 29 1 -0.000000290 0.000005074 -0.000004167 30 1 -0.000000687 0.000005404 -0.000004834 31 1 -0.000000015 0.000006942 -0.000004283 32 1 -0.000001346 0.000004728 -0.000006061 33 8 0.000002258 0.000001408 0.000003600 34 1 0.000004645 0.000003941 0.000003223 35 1 -0.000003319 -0.000003333 0.000003204 36 8 -0.000007696 -0.000004244 -0.000007934 37 1 0.000003146 -0.000004663 -0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019475 RMS 0.000004685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013687 RMS 0.000002330 Search for a saddle point. Step number 120 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 62 86 87 88 89 90 91 92 93 95 97 98 99 110 112 113 114 115 116 117 118 119 120 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04739 0.00012 0.00068 0.00195 0.00307 Eigenvalues --- 0.00388 0.00522 0.00568 0.00696 0.00913 Eigenvalues --- 0.01117 0.01220 0.01308 0.01399 0.01426 Eigenvalues --- 0.01518 0.01673 0.01707 0.01723 0.01742 Eigenvalues --- 0.01765 0.01914 0.02081 0.02114 0.02217 Eigenvalues --- 0.02319 0.02341 0.02496 0.02618 0.02682 Eigenvalues --- 0.02711 0.02730 0.02867 0.03637 0.04648 Eigenvalues --- 0.06221 0.07355 0.08411 0.08446 0.08495 Eigenvalues --- 0.10190 0.10435 0.10547 0.10815 0.11108 Eigenvalues --- 0.11256 0.11570 0.11803 0.11911 0.12598 Eigenvalues --- 0.12825 0.14091 0.14831 0.15475 0.15651 Eigenvalues --- 0.16319 0.16763 0.17102 0.17355 0.18042 Eigenvalues --- 0.18844 0.19344 0.19413 0.19847 0.22281 Eigenvalues --- 0.23169 0.23915 0.25571 0.27832 0.27963 Eigenvalues --- 0.29176 0.30242 0.30794 0.32037 0.33048 Eigenvalues --- 0.33266 0.33483 0.33793 0.33882 0.34167 Eigenvalues --- 0.34654 0.34696 0.34800 0.35189 0.35308 Eigenvalues --- 0.35693 0.35840 0.36029 0.36679 0.37608 Eigenvalues --- 0.39083 0.39257 0.41238 0.41738 0.42774 Eigenvalues --- 0.43042 0.43080 0.43476 0.43918 0.44982 Eigenvalues --- 0.45853 0.47802 0.48219 0.48781 0.55138 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D23 1 0.84962 -0.18437 -0.17404 -0.15276 -0.14507 D32 D37 D26 D36 R14 1 -0.13841 0.12307 -0.11958 0.11850 -0.11028 RFO step: Lambda0=1.331986604D-12 Lambda=-4.07038354D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105412 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69961 0.00000 0.00000 0.00001 0.00001 2.69962 R2 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R3 2.06471 0.00000 0.00000 -0.00000 -0.00000 2.06471 R4 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R5 2.57430 0.00001 0.00000 0.00003 0.00003 2.57432 R6 2.64048 0.00000 0.00000 -0.00000 -0.00000 2.64047 R7 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R8 2.62734 -0.00000 0.00000 0.00000 0.00000 2.62734 R9 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R10 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R11 2.04622 -0.00000 0.00000 -0.00000 -0.00000 2.04621 R12 2.76822 0.00000 0.00000 0.00001 0.00001 2.76824 R13 2.65406 -0.00000 0.00000 0.00000 0.00000 2.65406 R14 2.61145 0.00001 0.00000 0.00007 0.00007 2.61151 R15 2.03984 0.00000 0.00000 0.00001 0.00001 2.03985 R16 4.19374 0.00000 0.00000 -0.00013 -0.00013 4.19361 R17 2.69892 0.00001 0.00000 0.00007 0.00007 2.69900 R18 2.05001 -0.00000 0.00000 -0.00001 -0.00001 2.05000 R19 4.38077 0.00000 0.00000 0.00029 0.00029 4.38106 R20 2.68859 0.00000 0.00000 0.00000 0.00000 2.68859 R21 2.68780 0.00000 0.00000 0.00000 0.00000 2.68780 R22 2.59623 -0.00000 0.00000 0.00000 0.00000 2.59623 R23 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R24 2.65228 0.00000 0.00000 0.00000 0.00000 2.65228 R25 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R26 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R27 2.68948 -0.00000 0.00000 0.00001 0.00001 2.68949 R28 2.59563 -0.00000 0.00000 -0.00000 -0.00000 2.59563 R29 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R30 2.04811 -0.00000 0.00000 -0.00000 -0.00000 2.04811 R31 2.35274 0.00000 0.00000 0.00001 0.00001 2.35274 R32 2.35278 0.00000 0.00000 0.00001 0.00001 2.35279 R33 2.61356 -0.00000 0.00000 -0.00000 -0.00000 2.61356 R34 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R35 2.04704 0.00000 0.00000 0.00000 0.00000 2.04704 R36 1.82450 0.00000 0.00000 0.00001 0.00001 1.82451 R37 1.83762 -0.00000 0.00000 -0.00002 -0.00002 1.83760 R38 1.82259 0.00001 0.00000 0.00002 0.00002 1.82261 A1 1.84635 0.00000 0.00000 -0.00000 -0.00000 1.84635 A2 1.93979 0.00000 0.00000 0.00000 0.00000 1.93980 A3 1.93941 -0.00000 0.00000 -0.00001 -0.00001 1.93940 A4 1.91120 -0.00000 0.00000 -0.00000 -0.00000 1.91120 A5 1.91133 -0.00000 0.00000 0.00001 0.00001 1.91133 A6 1.91449 0.00000 0.00000 0.00000 0.00000 1.91449 A7 2.06740 0.00001 0.00000 0.00002 0.00002 2.06743 A8 2.17365 0.00000 0.00000 0.00001 0.00001 2.17366 A9 2.02613 -0.00000 0.00000 -0.00002 -0.00002 2.02610 A10 2.08341 0.00000 0.00000 0.00001 0.00001 2.08342 A11 2.09018 -0.00000 0.00000 -0.00001 -0.00001 2.09018 A12 2.11198 0.00000 0.00000 0.00000 0.00000 2.11199 A13 2.08101 0.00000 0.00000 0.00001 0.00001 2.08102 A14 2.12605 0.00000 0.00000 0.00000 0.00000 2.12605 A15 2.06096 -0.00000 0.00000 -0.00000 -0.00000 2.06096 A16 2.09612 -0.00000 0.00000 0.00000 0.00000 2.09612 A17 2.15595 0.00000 0.00000 0.00005 0.00005 2.15600 A18 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 A19 2.07963 -0.00000 0.00000 -0.00005 -0.00005 2.07958 A20 2.16200 -0.00000 0.00000 -0.00003 -0.00003 2.16197 A21 1.98901 0.00001 0.00000 0.00011 0.00011 1.98912 A22 1.66979 0.00000 0.00000 -0.00003 -0.00003 1.66977 A23 2.06723 -0.00000 0.00000 -0.00008 -0.00008 2.06714 A24 1.91344 -0.00000 0.00000 -0.00001 -0.00001 1.91343 A25 1.43381 0.00000 0.00000 0.00007 0.00007 1.43388 A26 2.18908 -0.00000 0.00000 -0.00004 -0.00004 2.18904 A27 2.07471 0.00001 0.00000 0.00011 0.00011 2.07481 A28 1.55521 0.00000 0.00000 0.00020 0.00020 1.55542 A29 2.01599 -0.00000 0.00000 -0.00007 -0.00007 2.01592 A30 1.65208 0.00000 0.00000 -0.00010 -0.00010 1.65198 A31 1.58195 -0.00000 0.00000 -0.00010 -0.00010 1.58185 A32 2.16094 -0.00000 0.00000 -0.00002 -0.00002 2.16092 A33 2.08578 0.00000 0.00000 0.00001 0.00001 2.08579 A34 2.03646 0.00000 0.00000 0.00001 0.00001 2.03646 A35 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A36 2.09127 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A37 2.06889 0.00000 0.00000 0.00001 0.00001 2.06890 A38 2.09385 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A39 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A40 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A41 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A42 2.09354 0.00000 0.00000 0.00003 0.00003 2.09357 A43 2.09403 -0.00000 0.00000 -0.00003 -0.00003 2.09400 A44 2.08649 0.00000 0.00000 0.00000 0.00000 2.08650 A45 2.08700 -0.00000 0.00000 -0.00001 -0.00001 2.08699 A46 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A47 2.13093 -0.00000 0.00000 -0.00001 -0.00001 2.13093 A48 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A49 2.08069 0.00000 0.00000 0.00001 0.00001 2.08070 A50 2.07742 -0.00001 0.00000 -0.00005 -0.00005 2.07737 A51 2.07840 0.00000 0.00000 -0.00000 -0.00000 2.07839 A52 2.12737 0.00001 0.00000 0.00006 0.00006 2.12742 A53 2.12370 -0.00000 0.00000 0.00000 0.00000 2.12370 A54 2.07992 -0.00000 0.00000 -0.00002 -0.00002 2.07990 A55 2.07956 0.00000 0.00000 0.00002 0.00002 2.07958 A56 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A57 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A58 2.11120 -0.00000 0.00000 0.00000 0.00000 2.11120 A59 1.68379 0.00000 0.00000 0.00017 0.00017 1.68397 A60 1.82569 -0.00000 0.00000 -0.00004 -0.00004 1.82566 A61 3.15370 0.00000 0.00000 0.00052 0.00052 3.15422 A62 3.05713 -0.00000 0.00000 -0.00068 -0.00068 3.05645 D1 3.13639 -0.00000 0.00000 0.00007 0.00007 3.13646 D2 -1.07381 -0.00000 0.00000 0.00006 0.00006 -1.07375 D3 1.06347 -0.00000 0.00000 0.00006 0.00006 1.06353 D4 0.00699 0.00000 0.00000 0.00007 0.00007 0.00706 D5 -3.13656 0.00000 0.00000 0.00007 0.00007 -3.13649 D6 -3.13726 -0.00000 0.00000 -0.00002 -0.00002 -3.13728 D7 0.00640 -0.00000 0.00000 -0.00003 -0.00003 0.00637 D8 0.00635 -0.00000 0.00000 -0.00002 -0.00002 0.00633 D9 -3.13318 -0.00000 0.00000 -0.00003 -0.00003 -3.13321 D10 3.14142 -0.00000 0.00000 0.00002 0.00002 3.14143 D11 -0.00058 0.00000 0.00000 0.00002 0.00002 -0.00057 D12 -0.00203 -0.00000 0.00000 0.00002 0.00002 -0.00201 D13 3.13916 0.00000 0.00000 0.00001 0.00001 3.13917 D14 -0.00170 -0.00000 0.00000 -0.00001 -0.00001 -0.00171 D15 -3.13240 -0.00000 0.00000 0.00001 0.00001 -3.13239 D16 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D17 0.00717 -0.00000 0.00000 0.00001 0.00001 0.00718 D18 3.12141 0.00000 0.00000 0.00008 0.00008 3.12149 D19 -0.00705 0.00000 0.00000 0.00004 0.00004 -0.00702 D20 -0.03129 0.00000 0.00000 0.00007 0.00007 -0.03123 D21 3.12343 0.00000 0.00000 0.00002 0.00002 3.12345 D22 -0.38435 0.00000 0.00000 0.00002 0.00002 -0.38433 D23 -3.13912 0.00000 0.00000 0.00004 0.00004 -3.13907 D24 1.67951 -0.00000 0.00000 -0.00003 -0.00003 1.67948 D25 2.74389 0.00000 0.00000 0.00006 0.00006 2.74395 D26 -0.01088 0.00000 0.00000 0.00009 0.00009 -0.01080 D27 -1.47544 -0.00000 0.00000 0.00001 0.00001 -1.47543 D28 0.01150 -0.00000 0.00000 -0.00004 -0.00004 0.01145 D29 -3.13335 -0.00000 0.00000 -0.00002 -0.00002 -3.13337 D30 -3.11756 -0.00000 0.00000 -0.00008 -0.00008 -3.11765 D31 0.02077 -0.00000 0.00000 -0.00006 -0.00006 0.02071 D32 -2.99770 -0.00000 0.00000 -0.00001 -0.00001 -2.99771 D33 0.23672 -0.00000 0.00000 0.00001 0.00001 0.23673 D34 -1.33822 -0.00000 0.00000 0.00001 0.00001 -1.33821 D35 -0.25899 -0.00000 0.00000 0.00001 0.00001 -0.25898 D36 2.97544 -0.00000 0.00000 0.00002 0.00002 2.97546 D37 1.40049 0.00000 0.00000 0.00003 0.00003 1.40052 D38 1.34014 -0.00000 0.00000 0.00006 0.00006 1.34020 D39 -1.70862 -0.00000 0.00000 0.00007 0.00007 -1.70855 D40 2.99962 -0.00000 0.00000 0.00008 0.00008 2.99970 D41 -2.80427 0.00000 0.00000 -0.00088 -0.00088 -2.80515 D42 -0.55179 -0.00000 0.00000 -0.00093 -0.00093 -0.55273 D43 1.49846 -0.00000 0.00000 -0.00100 -0.00100 1.49746 D44 -0.00449 0.00000 0.00000 -0.00006 -0.00006 -0.00454 D45 3.14112 0.00000 0.00000 -0.00003 -0.00003 3.14109 D46 3.04704 0.00000 0.00000 -0.00006 -0.00006 3.04698 D47 -0.09053 0.00000 0.00000 -0.00004 -0.00004 -0.09057 D48 -1.61405 -0.00000 0.00000 -0.00023 -0.00023 -1.61428 D49 1.53156 0.00000 0.00000 -0.00021 -0.00021 1.53135 D50 -2.41912 0.00000 0.00000 0.00930 0.00930 -2.40982 D51 -0.22725 0.00000 0.00000 0.00930 0.00930 -0.21795 D52 1.78939 -0.00000 0.00000 0.00920 0.00920 1.79859 D53 3.13490 0.00000 0.00000 0.00002 0.00002 3.13492 D54 -0.01515 0.00000 0.00000 0.00003 0.00003 -0.01513 D55 -0.01060 -0.00000 0.00000 -0.00000 -0.00000 -0.01060 D56 3.12253 0.00000 0.00000 0.00000 0.00000 3.12253 D57 -3.13633 -0.00000 0.00000 -0.00001 -0.00001 -3.13634 D58 0.00380 -0.00000 0.00000 -0.00002 -0.00002 0.00378 D59 0.00900 0.00000 0.00000 0.00001 0.00001 0.00901 D60 -3.13406 0.00000 0.00000 -0.00000 -0.00000 -3.13406 D61 0.00542 -0.00000 0.00000 -0.00001 -0.00001 0.00541 D62 3.13988 -0.00000 0.00000 -0.00001 -0.00001 3.13988 D63 -3.12782 -0.00000 0.00000 -0.00001 -0.00001 -3.12783 D64 0.00665 -0.00000 0.00000 -0.00001 -0.00001 0.00664 D65 0.00188 0.00000 0.00000 0.00001 0.00001 0.00189 D66 3.13854 0.00000 0.00000 -0.00001 -0.00001 3.13854 D67 -3.13268 0.00000 0.00000 0.00001 0.00001 -3.13267 D68 0.00399 -0.00000 0.00000 -0.00001 -0.00001 0.00398 D69 -0.00348 0.00000 0.00000 -0.00000 -0.00000 -0.00348 D70 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13687 D71 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14012 D72 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D73 -3.13891 0.00000 0.00000 0.00006 0.00006 -3.13885 D74 0.00341 0.00000 0.00000 0.00004 0.00004 0.00346 D75 -0.00224 0.00000 0.00000 0.00004 0.00004 -0.00220 D76 3.14008 0.00000 0.00000 0.00003 0.00003 3.14011 D77 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D78 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D79 3.14065 -0.00000 0.00000 -0.00001 -0.00001 3.14065 D80 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D81 -0.00713 0.00000 0.00000 0.00001 0.00001 -0.00711 D82 3.13488 0.00000 0.00000 0.00002 0.00002 3.13490 D83 3.13772 -0.00000 0.00000 -0.00001 -0.00001 3.13771 D84 -0.00346 -0.00000 0.00000 -0.00001 -0.00001 -0.00346 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.010797 0.001800 NO RMS Displacement 0.001053 0.001200 YES Predicted change in Energy=-2.035117D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.078106 -0.922210 -0.266785 2 8 0 -6.356690 0.067676 0.468412 3 6 0 -5.007942 0.149897 0.295478 4 6 0 -4.268176 -0.666420 -0.564035 5 6 0 -2.891257 -0.499183 -0.659615 6 6 0 -2.213149 0.472464 0.083675 7 6 0 -0.761951 0.665079 0.030602 8 6 0 0.129733 -0.308157 -0.378675 9 6 0 1.552266 -0.218499 -0.287838 10 6 0 2.242416 0.907786 0.240711 11 6 0 3.613863 0.943351 0.314072 12 6 0 4.369025 -0.146984 -0.145047 13 6 0 3.724803 -1.272535 -0.681054 14 6 0 2.353189 -1.299809 -0.748584 15 1 0 1.861239 -2.171537 -1.164184 16 1 0 4.314123 -2.105601 -1.036172 17 7 0 5.789855 -0.108248 -0.072330 18 8 0 6.442765 -1.083756 -0.487254 19 8 0 6.344169 0.899313 0.404844 20 1 0 4.121699 1.807823 0.717090 21 1 0 1.683831 1.765988 0.589227 22 1 0 -0.251349 -1.187433 -0.887070 23 1 0 -0.401090 1.457144 0.669043 24 6 0 -2.980833 1.287050 0.931989 25 6 0 -4.350563 1.131852 1.043963 26 1 0 -4.930596 1.762650 1.706598 27 1 0 -2.486863 2.055202 1.516244 28 1 0 -2.345896 -1.140631 -1.340497 29 1 0 -4.749995 -1.428180 -1.160347 30 1 0 -8.118558 -0.809645 0.027821 31 1 0 -6.984161 -0.759959 -1.343174 32 1 0 -6.734226 -1.928237 -0.014682 33 8 0 -0.812949 2.305280 -1.463329 34 1 0 0.107739 2.226551 -1.743154 35 1 0 -0.124249 -1.353799 1.674838 36 8 0 -0.212041 -1.863345 2.498396 37 1 0 0.689658 -2.123858 2.720441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428576 0.000000 3 C 2.398152 1.362273 0.000000 4 C 2.837162 2.442690 1.397279 0.000000 5 C 4.226460 3.688225 2.411195 1.390327 0.000000 6 C 5.073040 4.181006 2.821307 2.437154 1.398716 7 C 6.519335 5.643552 4.285325 3.797380 2.523064 8 C 7.234813 6.552289 5.201923 4.416369 3.040033 9 C 8.659040 7.950182 6.596385 5.844182 4.467874 10 C 9.512022 8.643047 7.290067 6.746373 5.398588 11 C 10.869034 10.010123 8.658258 8.092526 6.733911 12 C 11.473997 10.745389 9.392002 8.662945 7.287011 13 C 10.816524 10.234938 8.901560 8.016782 6.661140 14 C 9.451139 8.900174 7.574824 6.654150 5.305953 15 H 9.070724 8.672589 7.396304 6.339975 5.063356 16 H 11.479340 10.993323 9.683049 8.714930 7.391879 17 N 12.895145 12.159848 10.807143 10.085500 8.709732 18 O 13.523634 12.886627 11.543538 10.719344 9.353898 19 O 13.561950 12.728216 11.377346 10.770892 9.401168 20 H 11.569647 10.624811 9.288532 8.840428 7.509937 21 H 9.204928 8.218810 6.890418 6.532458 5.255667 22 H 6.860007 6.378701 5.080555 4.063337 2.737615 23 H 7.149800 6.118827 4.803283 4.580869 3.434163 24 C 4.806822 3.619142 2.409862 2.776938 2.394129 25 C 3.657420 2.342707 1.398790 2.413758 2.773450 26 H 3.964154 2.537673 2.144345 3.390421 3.856651 27 H 5.755318 4.474793 3.387669 3.861070 3.379760 28 H 4.857405 4.562744 3.380587 2.126719 1.082809 29 H 2.544515 2.733480 2.162472 1.080748 2.137446 30 H 1.087200 2.016926 3.266235 3.898236 5.281442 31 H 1.092596 2.088192 2.723685 2.827080 4.157778 32 H 1.092657 2.087962 2.719356 2.824070 4.150487 33 O 7.148469 6.282640 5.033592 4.645248 3.581946 34 H 7.983153 7.165236 5.885465 5.376638 4.194957 35 H 7.232724 6.505335 5.292843 4.759956 3.719728 36 O 7.461556 6.753251 5.648598 5.221432 4.360295 37 H 8.408664 7.715276 6.596442 6.123074 5.185296 6 7 8 9 10 6 C 0.000000 7 C 1.464887 0.000000 8 C 2.512416 1.381954 0.000000 9 C 3.846271 2.497542 1.428247 0.000000 10 C 4.479534 3.021469 2.515072 1.422740 0.000000 11 C 5.850546 4.393807 3.766342 2.441797 1.373868 12 C 6.615213 5.197809 4.248783 2.821283 2.404957 13 C 6.236114 4.938802 3.734433 2.446534 2.793013 14 C 4.968405 3.764573 2.462511 1.422321 2.421663 15 H 5.014831 4.044135 2.662202 2.162823 3.406061 16 H 7.106740 5.880578 4.601328 3.427683 3.873358 17 N 8.025561 6.598090 5.671930 4.244498 3.703328 18 O 8.813208 7.431994 6.361425 4.970455 4.705222 19 O 8.573975 7.119822 6.378958 4.969069 4.105044 20 H 6.504975 5.062329 4.649072 3.423134 2.137454 21 H 4.137057 2.739692 2.766610 2.173647 1.081662 22 H 2.747046 2.129468 1.084811 2.133293 3.446838 23 H 2.143784 1.079442 2.120324 2.745724 2.733750 24 C 1.404467 2.474426 3.733383 4.929872 5.282427 25 C 2.434232 3.758046 4.916358 6.200043 6.645509 26 H 3.418037 4.625065 5.851797 7.066132 7.371005 27 H 2.152262 2.667376 4.002843 4.973830 5.030867 28 H 2.155913 2.765751 2.783316 4.141748 5.267716 29 H 3.405234 4.658818 5.067268 6.476349 7.504233 30 H 6.043242 7.502965 8.273514 9.694015 10.504507 31 H 5.130041 6.529464 7.193183 8.618440 9.508932 32 H 5.119880 6.511175 7.061946 8.465445 9.417449 33 O 2.777229 2.219165 2.982478 3.653146 3.767227 34 H 3.435207 2.518088 2.878721 3.191061 3.198705 35 H 3.198522 2.680680 2.318359 2.819878 3.573876 36 O 3.910412 3.575659 3.288306 3.685295 4.335973 37 H 4.703160 4.137701 3.635217 3.663908 4.213190 11 12 13 14 15 11 C 0.000000 12 C 1.403528 0.000000 13 C 2.431612 1.403278 0.000000 14 C 2.783937 2.399345 1.373547 0.000000 15 H 3.867745 3.380302 2.124733 1.083811 0.000000 16 H 3.407291 2.152510 1.080465 2.139455 2.457107 17 N 2.447470 1.423216 2.447560 3.699704 4.569828 18 O 3.571271 2.301097 2.731394 4.103609 4.757298 19 O 2.732170 2.301806 3.571719 4.700474 5.655849 20 H 1.080571 2.150749 3.406015 3.864351 4.948148 21 H 2.116002 3.377705 3.874507 3.411289 4.313934 22 H 4.574149 4.793849 3.982395 2.610637 2.346973 23 H 4.063229 5.098036 5.128051 4.146867 4.652545 24 C 6.632493 7.565506 7.356558 6.161814 6.308837 25 C 8.000022 8.892715 8.600483 7.352992 7.373925 26 H 8.695870 9.672551 9.477825 8.274062 8.357525 27 H 6.316667 7.390041 7.381514 6.309647 6.629932 28 H 6.526814 6.892503 6.107835 4.738891 4.335186 29 H 8.817720 9.264385 8.489768 7.116266 6.652895 30 H 11.866113 12.506348 11.873583 10.511924 10.142582 31 H 10.861208 11.432676 10.741651 9.371824 8.959112 32 H 10.744163 11.245979 10.500728 9.138634 8.675400 33 O 4.960914 5.882544 5.831287 4.850975 5.223280 34 H 4.262826 5.132853 5.143425 4.297259 4.770026 35 H 4.593698 4.995788 4.513539 3.466063 3.559621 36 O 5.223634 5.560562 5.094772 4.176225 4.219948 37 H 4.873330 5.065252 4.637566 3.934530 4.057731 16 17 18 19 20 16 H 0.000000 17 N 2.663869 0.000000 18 O 2.424170 1.245019 0.000000 19 O 3.902195 1.245045 2.176723 0.000000 20 H 4.292533 2.660311 3.898592 2.421210 0.000000 21 H 4.954751 4.561782 5.650426 4.743825 2.441578 22 H 4.659270 6.190685 6.706845 7.037358 5.537909 23 H 6.150946 6.428677 7.391316 6.773440 4.536619 24 C 8.282519 8.937588 9.820345 9.347935 7.124840 25 C 9.480762 10.276771 11.124275 10.716335 8.505470 26 H 10.389946 11.026917 11.927630 11.382453 9.106328 27 H 8.371410 8.701042 9.674984 8.975433 6.661301 28 H 6.736440 8.298463 8.830165 9.095318 7.399785 29 H 9.090245 10.677754 11.218270 11.443230 9.628263 30 H 12.545243 13.926447 14.573009 14.568224 12.535953 31 H 11.382277 12.853609 13.458076 13.544487 11.583537 32 H 11.096887 12.655761 13.212478 13.387137 11.504118 33 O 6.776813 7.166380 8.067446 7.529352 5.417789 34 H 6.079559 6.366269 7.257271 6.728188 4.726523 35 H 5.254895 6.291313 6.919050 6.966336 5.379704 36 O 5.747870 6.761046 7.335415 7.416139 5.952464 37 H 5.220077 6.154206 6.668535 6.817260 5.590208 21 22 23 24 25 21 H 0.000000 22 H 3.827149 0.000000 23 H 2.109182 3.072083 0.000000 24 C 4.701697 4.108786 2.598682 0.000000 25 C 6.084638 5.090336 3.980542 1.383035 0.000000 26 H 6.708142 6.109456 4.656853 2.151230 1.083249 27 H 4.282252 4.613904 2.329350 1.084167 2.132839 28 H 5.330193 2.143574 3.816929 3.385406 3.855972 29 H 7.393093 4.513364 5.530347 3.857496 3.401807 30 H 10.150659 7.929232 8.069003 5.622265 4.358869 31 H 9.233021 6.761769 7.231970 5.039172 4.026564 32 H 9.212800 6.583125 7.213660 5.032118 4.020786 33 O 3.276847 3.584203 2.331517 3.387339 4.492011 34 H 2.852400 3.537953 2.582554 4.192652 5.370554 35 H 3.765737 2.570449 2.998278 3.960553 4.943500 36 O 4.517888 3.452504 3.795777 4.477146 5.311681 37 H 4.545476 3.844024 4.268670 5.320278 6.230093 26 27 28 29 30 26 H 0.000000 27 H 2.468533 0.000000 28 H 4.939079 4.288844 0.000000 29 H 4.293412 4.941645 2.427928 0.000000 30 H 4.426973 6.491436 5.941841 3.625127 0.000000 31 H 4.458901 6.027197 4.653861 2.339112 1.780155 32 H 4.454047 6.020931 4.651403 2.345160 1.780290 33 O 5.224739 3.426716 3.773502 5.434230 8.080731 34 H 6.123791 4.169532 4.185734 6.106906 8.945770 35 H 5.728371 4.150708 3.751453 5.425987 8.180327 36 O 6.003295 4.636210 4.451152 5.845409 8.350272 37 H 6.907972 5.385621 5.164546 6.718207 9.303872 31 32 33 34 35 31 H 0.000000 32 H 1.786682 0.000000 33 O 6.891589 7.421777 0.000000 34 H 7.705471 8.189161 0.965487 0.000000 35 H 7.517941 6.846623 4.869421 4.955341 0.000000 36 O 7.863634 6.989898 5.782196 5.900870 0.972416 37 H 8.789806 7.914115 6.275270 6.260061 1.532553 36 37 36 O 0.000000 37 H 0.964485 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989643 -0.906149 -0.666170 2 8 0 -6.300173 -0.068737 0.263455 3 6 0 -4.948981 0.057745 0.144839 4 6 0 -4.177332 -0.571791 -0.835278 5 6 0 -2.801039 -0.376428 -0.860994 6 6 0 -2.154794 0.441126 0.071948 7 6 0 -0.705628 0.653949 0.094741 8 6 0 0.209345 -0.214430 -0.469651 9 6 0 1.627878 -0.130494 -0.326104 10 6 0 2.289097 0.880083 0.426036 11 6 0 3.657752 0.913800 0.540750 12 6 0 4.439114 -0.061236 -0.098523 13 6 0 3.823974 -1.069232 -0.856637 14 6 0 2.454894 -1.095931 -0.964048 15 1 0 1.985476 -1.876458 -1.551474 16 1 0 4.433410 -1.813259 -1.348995 17 7 0 5.857103 -0.023819 0.017460 18 8 0 6.533563 -0.895588 -0.559163 19 8 0 6.385457 0.878807 0.692920 20 1 0 4.143455 1.689766 1.114860 21 1 0 1.710184 1.650332 0.917531 22 1 0 -0.146922 -0.983546 -1.146666 23 1 0 -0.371445 1.312369 0.882141 24 6 0 -2.954058 1.070848 1.040015 25 6 0 -4.323728 0.884226 1.084308 26 1 0 -4.928358 1.370910 1.839947 27 1 0 -2.485180 1.717428 1.773162 28 1 0 -2.230478 -0.870392 -1.637483 29 1 0 -4.633865 -1.209675 -1.578714 30 1 0 -8.038340 -0.861881 -0.382833 31 1 0 -6.872299 -0.539798 -1.688805 32 1 0 -6.637614 -1.938568 -0.602252 33 8 0 -0.744209 2.549443 -1.058649 34 1 0 0.183935 2.534428 -1.324148 35 1 0 -0.078779 -1.636482 1.338538 36 8 0 -0.178984 -2.295179 2.046824 37 1 0 0.720761 -2.584935 2.238478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9000012 0.0964193 0.0938805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.3457069865 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.35D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000008 -0.000009 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= 26874147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2505 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 880. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2329 2081. Error on total polarization charges = 0.02511 SCF Done: E(RB3LYP) = -1012.42266964 A.U. after 10 cycles NFock= 10 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 0.000001660 0.000004950 -0.000004599 2 8 0.000004178 0.000005181 -0.000004014 3 6 -0.000006163 0.000001765 0.000000318 4 6 -0.000001097 0.000003801 -0.000001406 5 6 0.000003285 0.000002913 -0.000003288 6 6 0.000002798 0.000008792 0.000006314 7 6 0.000013810 -0.000016221 -0.000013462 8 6 0.000007952 0.000008330 0.000006368 9 6 -0.000013662 0.000002041 -0.000000356 10 6 0.000000558 -0.000003844 0.000003196 11 6 0.000001591 -0.000003959 0.000004255 12 6 0.000002193 -0.000003246 0.000002714 13 6 -0.000003095 -0.000002873 -0.000000243 14 6 -0.000001050 0.000000330 -0.000000300 15 1 -0.000000966 -0.000000063 -0.000002127 16 1 -0.000001635 -0.000001495 -0.000000605 17 7 -0.000009369 -0.000003205 0.000001045 18 8 0.000006538 0.000002503 0.000006081 19 8 0.000002724 -0.000013467 0.000002785 20 1 0.000001406 -0.000004371 0.000005499 21 1 0.000001990 -0.000002704 0.000004195 22 1 -0.000005855 -0.000000242 0.000000006 23 1 -0.000006042 -0.000002597 0.000005433 24 6 0.000000187 0.000000588 0.000000476 25 6 0.000000867 0.000001255 0.000000767 26 1 0.000000547 0.000000311 0.000000862 27 1 -0.000000523 -0.000001236 0.000002658 28 1 0.000001670 0.000002336 -0.000003003 29 1 -0.000000513 0.000004947 -0.000004350 30 1 -0.000000467 0.000005079 -0.000004550 31 1 -0.000000191 0.000007079 -0.000004314 32 1 -0.000001087 0.000004265 -0.000006500 33 8 0.000003789 0.000002293 0.000004485 34 1 0.000001527 0.000002078 0.000003820 35 1 -0.000002158 0.000000244 -0.000004406 36 8 0.000002843 -0.000006855 0.000000571 37 1 -0.000008243 -0.000004703 -0.000004324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016221 RMS 0.000004751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017083 RMS 0.000002761 Search for a saddle point. Step number 121 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 62 86 87 88 90 91 92 93 95 97 98 99 110 112 113 114 115 116 117 118 119 120 121 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04735 0.00015 0.00072 0.00207 0.00304 Eigenvalues --- 0.00390 0.00517 0.00564 0.00694 0.00906 Eigenvalues --- 0.01113 0.01221 0.01273 0.01378 0.01425 Eigenvalues --- 0.01517 0.01671 0.01705 0.01723 0.01741 Eigenvalues --- 0.01763 0.01914 0.02078 0.02114 0.02217 Eigenvalues --- 0.02317 0.02341 0.02495 0.02618 0.02682 Eigenvalues --- 0.02711 0.02730 0.02867 0.03630 0.04647 Eigenvalues --- 0.06220 0.07361 0.08411 0.08447 0.08495 Eigenvalues --- 0.10185 0.10435 0.10556 0.10815 0.11108 Eigenvalues --- 0.11256 0.11570 0.11803 0.11911 0.12598 Eigenvalues --- 0.12825 0.14092 0.14833 0.15474 0.15652 Eigenvalues --- 0.16319 0.16763 0.17102 0.17354 0.18043 Eigenvalues --- 0.18844 0.19345 0.19414 0.19847 0.22282 Eigenvalues --- 0.23168 0.23912 0.25569 0.27836 0.27965 Eigenvalues --- 0.29184 0.30241 0.30813 0.32034 0.33048 Eigenvalues --- 0.33268 0.33483 0.33795 0.33882 0.34169 Eigenvalues --- 0.34655 0.34697 0.34801 0.35188 0.35308 Eigenvalues --- 0.35695 0.35841 0.36029 0.36681 0.37613 Eigenvalues --- 0.39084 0.39258 0.41251 0.41739 0.42784 Eigenvalues --- 0.43044 0.43080 0.43477 0.43930 0.44984 Eigenvalues --- 0.45859 0.47817 0.48219 0.48782 0.55144 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D23 1 0.84976 -0.18413 -0.17414 -0.15285 -0.14488 D32 D37 D26 D36 R14 1 -0.13898 0.12336 -0.11943 0.11863 -0.11011 RFO step: Lambda0=2.252540168D-11 Lambda=-1.19639198D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037225 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69962 -0.00000 0.00000 -0.00000 -0.00000 2.69962 R2 2.05451 -0.00000 0.00000 -0.00000 -0.00000 2.05451 R3 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R4 2.06482 0.00000 0.00000 -0.00000 -0.00000 2.06482 R5 2.57432 -0.00001 0.00000 -0.00002 -0.00002 2.57431 R6 2.64047 -0.00000 0.00000 0.00000 0.00000 2.64048 R7 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R8 2.62734 0.00000 0.00000 -0.00000 -0.00000 2.62734 R9 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R10 2.64319 -0.00000 0.00000 0.00000 0.00000 2.64319 R11 2.04621 0.00000 0.00000 0.00000 0.00000 2.04622 R12 2.76824 -0.00001 0.00000 -0.00001 -0.00001 2.76822 R13 2.65406 0.00000 0.00000 -0.00000 -0.00000 2.65406 R14 2.61151 -0.00002 0.00000 -0.00004 -0.00004 2.61147 R15 2.03985 -0.00000 0.00000 -0.00000 -0.00000 2.03985 R16 4.19361 -0.00000 0.00000 0.00005 0.00005 4.19366 R17 2.69900 -0.00001 0.00000 -0.00004 -0.00004 2.69896 R18 2.05000 0.00000 0.00000 0.00001 0.00001 2.05000 R19 4.38106 -0.00000 0.00000 -0.00021 -0.00021 4.38085 R20 2.68859 -0.00000 0.00000 -0.00000 -0.00000 2.68859 R21 2.68780 -0.00000 0.00000 -0.00000 -0.00000 2.68780 R22 2.59623 -0.00000 0.00000 -0.00000 -0.00000 2.59623 R23 2.04404 -0.00000 0.00000 -0.00000 -0.00000 2.04404 R24 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65228 R25 2.04198 0.00000 0.00000 0.00000 0.00000 2.04198 R26 2.65181 0.00000 0.00000 0.00000 0.00000 2.65181 R27 2.68949 -0.00000 0.00000 -0.00000 -0.00000 2.68948 R28 2.59563 0.00000 0.00000 0.00000 0.00000 2.59563 R29 2.04178 -0.00000 0.00000 -0.00000 -0.00000 2.04178 R30 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R31 2.35274 -0.00000 0.00000 -0.00000 -0.00000 2.35274 R32 2.35279 -0.00001 0.00000 -0.00001 -0.00001 2.35279 R33 2.61356 0.00000 0.00000 0.00000 0.00000 2.61356 R34 2.04878 -0.00000 0.00000 -0.00000 -0.00000 2.04878 R35 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 R36 1.82451 -0.00000 0.00000 -0.00000 -0.00000 1.82450 R37 1.83760 0.00000 0.00000 0.00001 0.00001 1.83761 R38 1.82261 -0.00001 0.00000 -0.00001 -0.00001 1.82260 A1 1.84635 0.00000 0.00000 0.00000 0.00000 1.84635 A2 1.93980 -0.00000 0.00000 -0.00000 -0.00000 1.93979 A3 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A4 1.91120 -0.00000 0.00000 0.00000 0.00000 1.91120 A5 1.91133 -0.00000 0.00000 -0.00000 -0.00000 1.91133 A6 1.91449 -0.00000 0.00000 -0.00000 -0.00000 1.91449 A7 2.06743 -0.00001 0.00000 -0.00001 -0.00001 2.06741 A8 2.17366 -0.00000 0.00000 -0.00001 -0.00001 2.17365 A9 2.02610 0.00000 0.00000 0.00001 0.00001 2.02612 A10 2.08342 0.00000 0.00000 -0.00000 -0.00000 2.08341 A11 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A12 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A13 2.08102 -0.00000 0.00000 -0.00000 -0.00000 2.08102 A14 2.12605 -0.00000 0.00000 -0.00000 -0.00000 2.12605 A15 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 A16 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09612 A17 2.15600 -0.00001 0.00000 -0.00004 -0.00004 2.15596 A18 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.07958 0.00001 0.00000 0.00003 0.00003 2.07961 A20 2.16197 -0.00000 0.00000 0.00001 0.00001 2.16198 A21 1.98912 -0.00000 0.00000 -0.00007 -0.00007 1.98906 A22 1.66977 0.00000 0.00000 0.00002 0.00002 1.66978 A23 2.06714 0.00000 0.00000 0.00005 0.00005 2.06720 A24 1.91343 0.00000 0.00000 0.00001 0.00001 1.91344 A25 1.43388 0.00000 0.00000 -0.00003 -0.00003 1.43384 A26 2.18904 -0.00000 0.00000 0.00001 0.00001 2.18906 A27 2.07481 -0.00000 0.00000 -0.00005 -0.00005 2.07476 A28 1.55542 -0.00000 0.00000 -0.00009 -0.00009 1.55533 A29 2.01592 0.00000 0.00000 0.00004 0.00004 2.01596 A30 1.65198 0.00000 0.00000 0.00013 0.00013 1.65211 A31 1.58185 -0.00000 0.00000 -0.00005 -0.00005 1.58180 A32 2.16092 0.00000 0.00000 0.00001 0.00001 2.16093 A33 2.08579 -0.00000 0.00000 -0.00001 -0.00001 2.08579 A34 2.03646 -0.00000 0.00000 -0.00000 -0.00000 2.03646 A35 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A36 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A37 2.06890 -0.00000 0.00000 -0.00001 -0.00001 2.06889 A38 2.09384 0.00000 0.00000 0.00000 0.00000 2.09384 A39 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A40 2.08361 -0.00000 0.00000 -0.00000 -0.00000 2.08361 A41 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A42 2.09357 -0.00001 0.00000 -0.00002 -0.00002 2.09355 A43 2.09400 0.00001 0.00000 0.00002 0.00002 2.09402 A44 2.08650 0.00000 0.00000 -0.00000 -0.00000 2.08649 A45 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A46 2.10970 -0.00000 0.00000 -0.00000 -0.00000 2.10970 A47 2.13093 0.00000 0.00000 0.00000 0.00000 2.13093 A48 2.07156 -0.00000 0.00000 -0.00000 -0.00000 2.07156 A49 2.08070 -0.00000 0.00000 -0.00000 -0.00000 2.08070 A50 2.07737 0.00001 0.00000 0.00003 0.00003 2.07740 A51 2.07839 0.00000 0.00000 0.00000 0.00000 2.07839 A52 2.12742 -0.00001 0.00000 -0.00003 -0.00003 2.12739 A53 2.12370 -0.00000 0.00000 -0.00000 -0.00000 2.12370 A54 2.07990 0.00000 0.00000 0.00001 0.00001 2.07991 A55 2.07958 -0.00000 0.00000 -0.00001 -0.00001 2.07957 A56 2.09543 -0.00000 0.00000 0.00000 0.00000 2.09543 A57 2.07655 0.00000 0.00000 0.00000 0.00000 2.07655 A58 2.11120 0.00000 0.00000 -0.00000 -0.00000 2.11120 A59 1.68397 0.00000 0.00000 -0.00004 -0.00004 1.68392 A60 1.82566 0.00000 0.00000 0.00001 0.00001 1.82567 A61 3.15422 -0.00000 0.00000 -0.00015 -0.00015 3.15407 A62 3.05645 -0.00000 0.00000 0.00004 0.00004 3.05649 D1 3.13646 -0.00000 0.00000 -0.00013 -0.00013 3.13632 D2 -1.07375 -0.00000 0.00000 -0.00013 -0.00013 -1.07388 D3 1.06353 -0.00000 0.00000 -0.00013 -0.00013 1.06340 D4 0.00706 -0.00000 0.00000 0.00004 0.00004 0.00710 D5 -3.13649 -0.00000 0.00000 0.00003 0.00003 -3.13646 D6 -3.13728 0.00000 0.00000 0.00000 0.00000 -3.13728 D7 0.00637 -0.00000 0.00000 0.00001 0.00001 0.00638 D8 0.00633 0.00000 0.00000 0.00001 0.00001 0.00634 D9 -3.13321 -0.00000 0.00000 0.00002 0.00002 -3.13319 D10 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D11 -0.00057 0.00000 0.00000 -0.00000 -0.00000 -0.00057 D12 -0.00201 0.00000 0.00000 -0.00001 -0.00001 -0.00202 D13 3.13917 0.00000 0.00000 -0.00001 -0.00001 3.13917 D14 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00170 D15 -3.13239 -0.00000 0.00000 -0.00001 -0.00001 -3.13240 D16 3.13786 0.00000 0.00000 -0.00000 -0.00000 3.13786 D17 0.00718 -0.00000 0.00000 -0.00002 -0.00002 0.00716 D18 3.12149 -0.00000 0.00000 -0.00004 -0.00004 3.12145 D19 -0.00702 -0.00000 0.00000 -0.00002 -0.00002 -0.00704 D20 -0.03123 -0.00000 0.00000 -0.00003 -0.00003 -0.03126 D21 3.12345 0.00000 0.00000 -0.00001 -0.00001 3.12344 D22 -0.38433 0.00000 0.00000 -0.00002 -0.00002 -0.38436 D23 -3.13907 0.00000 0.00000 -0.00003 -0.00003 -3.13910 D24 1.67948 0.00000 0.00000 0.00001 0.00001 1.67948 D25 2.74395 -0.00000 0.00000 -0.00005 -0.00005 2.74390 D26 -0.01080 0.00000 0.00000 -0.00005 -0.00005 -0.01085 D27 -1.47543 -0.00000 0.00000 -0.00002 -0.00002 -1.47545 D28 0.01145 0.00000 0.00000 0.00002 0.00002 0.01148 D29 -3.13337 -0.00000 0.00000 0.00001 0.00001 -3.13336 D30 -3.11765 0.00000 0.00000 0.00005 0.00005 -3.11760 D31 0.02071 0.00000 0.00000 0.00003 0.00003 0.02074 D32 -2.99771 0.00000 0.00000 -0.00004 -0.00004 -2.99775 D33 0.23673 0.00000 0.00000 -0.00005 -0.00005 0.23668 D34 -1.33821 0.00000 0.00000 0.00006 0.00006 -1.33815 D35 -0.25898 -0.00000 0.00000 -0.00006 -0.00006 -0.25904 D36 2.97546 -0.00000 0.00000 -0.00007 -0.00007 2.97539 D37 1.40052 -0.00000 0.00000 0.00004 0.00004 1.40056 D38 1.34020 -0.00000 0.00000 -0.00008 -0.00008 1.34012 D39 -1.70855 -0.00000 0.00000 -0.00009 -0.00009 -1.70864 D40 2.99970 0.00000 0.00000 0.00002 0.00002 2.99972 D41 -2.80515 -0.00000 0.00000 0.00035 0.00035 -2.80480 D42 -0.55273 -0.00000 0.00000 0.00038 0.00038 -0.55235 D43 1.49746 0.00000 0.00000 0.00042 0.00042 1.49788 D44 -0.00454 0.00000 0.00000 0.00006 0.00006 -0.00448 D45 3.14109 0.00000 0.00000 0.00005 0.00005 3.14114 D46 3.04698 0.00000 0.00000 0.00006 0.00006 3.04704 D47 -0.09057 0.00000 0.00000 0.00005 0.00005 -0.09052 D48 -1.61428 0.00000 0.00000 0.00007 0.00007 -1.61421 D49 1.53135 0.00000 0.00000 0.00006 0.00006 1.53141 D50 -2.40982 -0.00000 0.00000 -0.00293 -0.00293 -2.41274 D51 -0.21795 -0.00000 0.00000 -0.00292 -0.00292 -0.22086 D52 1.79859 0.00000 0.00000 -0.00288 -0.00288 1.79572 D53 3.13492 -0.00000 0.00000 -0.00001 -0.00001 3.13492 D54 -0.01513 -0.00000 0.00000 -0.00000 -0.00000 -0.01513 D55 -0.01060 -0.00000 0.00000 0.00000 0.00000 -0.01060 D56 3.12253 0.00000 0.00000 0.00000 0.00000 3.12253 D57 -3.13634 0.00000 0.00000 0.00000 0.00000 -3.13634 D58 0.00378 0.00000 0.00000 0.00000 0.00000 0.00378 D59 0.00901 -0.00000 0.00000 -0.00001 -0.00001 0.00900 D60 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D61 0.00541 0.00000 0.00000 0.00001 0.00001 0.00542 D62 3.13988 0.00000 0.00000 0.00001 0.00001 3.13988 D63 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12782 D64 0.00664 -0.00000 0.00000 0.00000 0.00000 0.00664 D65 0.00189 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D66 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D67 -3.13267 -0.00000 0.00000 -0.00001 -0.00001 -3.13267 D68 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D69 -0.00348 -0.00000 0.00000 0.00000 0.00000 -0.00348 D70 3.13687 0.00000 0.00000 0.00000 0.00000 3.13688 D71 -3.14012 -0.00000 0.00000 -0.00001 -0.00001 -3.14013 D72 0.00023 -0.00000 0.00000 -0.00001 -0.00001 0.00022 D73 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D74 0.00346 0.00000 0.00000 0.00002 0.00002 0.00347 D75 -0.00220 -0.00000 0.00000 0.00001 0.00001 -0.00219 D76 3.14011 0.00000 0.00000 0.00003 0.00003 3.14013 D77 -0.00220 0.00000 0.00000 0.00001 0.00001 -0.00220 D78 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D79 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D80 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D81 -0.00711 -0.00000 0.00000 -0.00001 -0.00001 -0.00712 D82 3.13490 -0.00000 0.00000 -0.00001 -0.00001 3.13489 D83 3.13771 0.00000 0.00000 0.00001 0.00001 3.13772 D84 -0.00346 0.00000 0.00000 0.00000 0.00000 -0.00346 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003595 0.001800 NO RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-5.970703D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.077966 -0.922332 -0.266691 2 8 0 -6.356622 0.067657 0.468436 3 6 0 -5.007886 0.149931 0.295505 4 6 0 -4.268089 -0.666397 -0.563973 5 6 0 -2.891176 -0.499118 -0.659562 6 6 0 -2.213102 0.472582 0.083690 7 6 0 -0.761906 0.665170 0.030614 8 6 0 0.129762 -0.308093 -0.378559 9 6 0 1.552277 -0.218434 -0.287767 10 6 0 2.242455 0.907873 0.240696 11 6 0 3.613903 0.943426 0.314023 12 6 0 4.369045 -0.146940 -0.145055 13 6 0 3.724796 -1.272517 -0.680978 14 6 0 2.353179 -1.299780 -0.748466 15 1 0 1.861210 -2.171528 -1.163998 16 1 0 4.314093 -2.105611 -1.036064 17 7 0 5.789873 -0.108190 -0.072362 18 8 0 6.442817 -1.083696 -0.487235 19 8 0 6.344188 0.899387 0.404765 20 1 0 4.121759 1.807915 0.716981 21 1 0 1.683893 1.766103 0.589178 22 1 0 -0.251379 -1.187417 -0.886836 23 1 0 -0.401106 1.457300 0.669005 24 6 0 -2.980814 1.287193 0.931953 25 6 0 -4.350540 1.131950 1.043936 26 1 0 -4.930593 1.762763 1.706539 27 1 0 -2.486881 2.055392 1.516175 28 1 0 -2.345788 -1.140581 -1.340412 29 1 0 -4.749882 -1.428195 -1.160257 30 1 0 -8.118410 -0.809897 0.027995 31 1 0 -6.984125 -0.760080 -1.343090 32 1 0 -6.733940 -1.928312 -0.014604 33 8 0 -0.812835 2.305305 -1.463429 34 1 0 0.107767 2.226284 -1.743448 35 1 0 -0.124478 -1.353426 1.674951 36 8 0 -0.212530 -1.862846 2.498564 37 1 0 0.688761 -2.125760 2.719401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428575 0.000000 3 C 2.398133 1.362264 0.000000 4 C 2.837127 2.442677 1.397280 0.000000 5 C 4.226425 3.688215 2.411198 1.390327 0.000000 6 C 5.073013 4.180999 2.821310 2.437153 1.398718 7 C 6.519292 5.643541 4.285322 3.797357 2.523034 8 C 7.234719 6.552234 5.201882 4.416317 3.039988 9 C 8.658927 7.950118 6.596335 5.844110 4.467806 10 C 9.511957 8.643029 7.290056 6.746332 5.398542 11 C 10.868963 10.010104 8.658246 8.092478 6.733859 12 C 11.473887 10.745341 9.391968 8.662875 7.286944 13 C 10.816373 10.234852 8.901494 8.016687 6.661058 14 C 9.450983 8.900077 7.574748 6.654051 5.305867 15 H 9.070530 8.672459 7.396201 6.339854 5.063258 16 H 11.479159 10.993215 9.682966 8.714818 7.391785 17 N 12.895033 12.159799 10.807106 10.085429 8.709664 18 O 13.523545 12.886604 11.543531 10.719307 9.353869 19 O 13.561849 12.728174 11.377311 10.770820 9.401094 20 H 11.569602 10.624817 9.288540 8.840397 7.509896 21 H 9.204910 8.218831 6.890440 6.532450 5.255649 22 H 6.859820 6.378555 5.080431 4.063208 2.737505 23 H 7.149730 6.118783 4.803243 4.580817 3.434111 24 C 4.806808 3.619143 2.409865 2.776938 2.394131 25 C 3.657413 2.342709 1.398791 2.413757 2.773451 26 H 3.964162 2.537684 2.144346 3.390420 3.856651 27 H 5.755303 4.474790 3.387667 3.861069 3.379765 28 H 4.857367 4.562736 3.380593 2.126723 1.082811 29 H 2.544471 2.733464 2.162473 1.080748 2.137443 30 H 1.087200 2.016926 3.266220 3.898204 5.281410 31 H 1.092596 2.088189 2.723717 2.827128 4.157829 32 H 1.092657 2.087963 2.719287 2.823944 4.150349 33 O 7.148544 6.282734 5.033680 4.645300 3.581968 34 H 7.983066 7.165223 5.885446 5.376511 4.194793 35 H 7.232345 6.504981 5.292507 4.759654 3.719464 36 O 7.460926 6.752638 5.648024 5.220936 4.359892 37 H 8.407558 7.714619 6.595894 6.122144 5.184526 6 7 8 9 10 6 C 0.000000 7 C 1.464881 0.000000 8 C 2.512397 1.381932 0.000000 9 C 3.846240 2.497512 1.428226 0.000000 10 C 4.479521 3.021460 2.515059 1.422739 0.000000 11 C 5.850533 4.393797 3.766325 2.441797 1.373868 12 C 6.615194 5.197792 4.248766 2.821287 2.404958 13 C 6.236082 4.938774 3.734412 2.446537 2.793012 14 C 4.968367 3.764538 2.462489 1.422320 2.421658 15 H 5.014784 4.044093 2.662182 2.162821 3.406057 16 H 7.106701 5.880544 4.601305 3.427684 3.873356 17 N 8.025537 6.598068 5.671910 4.244499 3.703318 18 O 8.813222 7.432007 6.361449 4.970498 4.705239 19 O 8.573941 7.119791 6.378926 4.969058 4.105022 20 H 6.504970 5.062327 4.649058 3.423134 2.137454 21 H 4.137062 2.739705 2.766610 2.173648 1.081661 22 H 2.746975 2.129420 1.084815 2.133304 3.446850 23 H 2.143733 1.079440 2.120336 2.745761 2.733812 24 C 1.404465 2.474445 3.733372 4.929862 5.282448 25 C 2.434231 3.758058 4.916333 6.200017 6.645523 26 H 3.418035 4.625082 5.851775 7.066116 7.371034 27 H 2.152268 2.667423 4.002862 4.973860 5.030930 28 H 2.155915 2.765706 2.783262 4.141658 5.267641 29 H 3.405233 4.658787 5.067209 6.476261 7.504176 30 H 6.043221 7.502932 8.273418 9.693901 10.504451 31 H 5.130089 6.529503 7.193191 8.618424 9.508954 32 H 5.119759 6.511020 7.061727 8.465205 9.417260 33 O 2.777264 2.219190 2.982496 3.653107 3.767182 34 H 3.435161 2.518076 2.878624 3.190966 3.198739 35 H 3.198244 2.680464 2.318246 2.819925 3.573923 36 O 3.910003 3.575395 3.288200 3.685414 4.336104 37 H 4.703101 4.138030 3.635072 3.664235 4.214365 11 12 13 14 15 11 C 0.000000 12 C 1.403528 0.000000 13 C 2.431610 1.403279 0.000000 14 C 2.783932 2.399345 1.373547 0.000000 15 H 3.867741 3.380301 2.124731 1.083811 0.000000 16 H 3.407290 2.152512 1.080464 2.139454 2.457102 17 N 2.447455 1.423214 2.447573 3.699712 4.569839 18 O 3.571273 2.301115 2.731452 4.103666 4.757364 19 O 2.732147 2.301802 3.571725 4.700471 5.655850 20 H 1.080571 2.150748 3.406014 3.864346 4.948144 21 H 2.115998 3.377702 3.874505 3.411286 4.313932 22 H 4.574163 4.793866 3.982410 2.610651 2.346983 23 H 4.063296 5.098100 5.128101 4.146902 4.652566 24 C 6.632519 7.565521 7.356553 6.161795 6.308800 25 C 8.000042 8.892717 8.600456 7.352949 7.373858 26 H 8.695909 9.672571 9.477812 8.274028 8.357464 27 H 6.316740 7.390106 7.381557 6.309671 6.629938 28 H 6.526727 6.892400 6.107721 4.738780 4.335067 29 H 8.817652 9.264290 8.489647 7.116146 6.652751 30 H 11.866050 12.506238 11.873424 10.511758 10.142371 31 H 10.861222 11.432659 10.741600 9.371771 8.959029 32 H 10.743963 11.245736 10.500442 9.138344 8.675071 33 O 4.960853 5.882474 5.831221 4.850923 5.223238 34 H 4.262852 5.132792 5.143282 4.297091 4.769809 35 H 4.593816 4.995976 4.513741 3.466210 3.559758 36 O 5.223885 5.560925 5.095146 4.176494 4.220194 37 H 4.874649 5.066096 4.637684 3.934289 4.056787 16 17 18 19 20 16 H 0.000000 17 N 2.663895 0.000000 18 O 2.424250 1.245017 0.000000 19 O 3.902216 1.245042 2.176697 0.000000 20 H 4.292534 2.660287 3.898571 2.421176 0.000000 21 H 4.954749 4.561763 5.650432 4.743791 2.441572 22 H 4.659280 6.190705 6.706915 7.037364 5.537922 23 H 6.150992 6.428733 7.391403 6.773483 4.536688 24 C 8.282505 8.937600 9.820389 9.347940 7.124880 25 C 9.480721 10.276772 11.124304 10.716335 8.505509 26 H 10.389919 11.026937 11.927675 11.382474 9.106390 27 H 8.371447 8.701103 9.675073 8.975486 6.661387 28 H 6.736314 8.298359 8.830104 9.095208 7.399707 29 H 9.090102 10.677657 11.218206 11.443134 9.628211 30 H 12.545048 13.926335 14.572912 14.568128 12.535924 31 H 11.382199 12.853588 13.458083 13.544473 11.583572 32 H 11.096569 12.655515 13.212255 13.386904 11.503948 33 O 6.776741 7.166295 8.067390 7.529259 5.417731 34 H 6.079383 6.366210 7.257197 6.728182 4.726615 35 H 5.255121 6.291523 6.919333 6.966504 5.379806 36 O 5.748290 6.761458 7.335920 7.416501 5.952695 37 H 5.219862 6.155150 6.669151 6.818571 5.591865 21 22 23 24 25 21 H 0.000000 22 H 3.827163 0.000000 23 H 2.109254 3.072066 0.000000 24 C 4.701739 4.108710 2.598649 0.000000 25 C 6.084681 5.090232 3.980509 1.383036 0.000000 26 H 6.708199 6.109353 4.656827 2.151229 1.083249 27 H 4.282332 4.613864 2.329349 1.084166 2.132834 28 H 5.330147 2.143472 3.816875 3.385408 3.855975 29 H 7.393073 4.513231 5.530292 3.857496 3.401806 30 H 10.150658 7.929036 8.068945 5.622261 4.358871 31 H 9.233082 6.761704 7.231973 5.039210 4.026592 32 H 9.212664 6.582804 7.213493 5.032037 4.020735 33 O 3.276826 3.584243 2.331503 3.387409 4.492103 34 H 2.852558 3.537814 2.582676 4.192731 5.370621 35 H 3.765710 2.570295 2.998105 3.960249 4.943165 36 O 4.517904 3.452339 3.795553 4.476652 5.311109 37 H 4.546948 3.843085 4.269690 5.320620 6.230121 26 27 28 29 30 26 H 0.000000 27 H 2.468522 0.000000 28 H 4.939082 4.288851 0.000000 29 H 4.293412 4.941643 2.427930 0.000000 30 H 4.426993 6.491432 5.941806 3.625082 0.000000 31 H 4.458919 6.027228 4.653918 2.339155 1.780156 32 H 4.454035 6.020855 4.651254 2.345021 1.780288 33 O 5.224842 3.426795 3.773488 5.434268 8.080857 34 H 6.123915 4.169718 4.185469 6.106724 8.945747 35 H 5.728034 4.150445 3.751259 5.425713 8.179905 36 O 6.002705 4.635768 4.450864 5.844951 8.349572 37 H 6.908230 5.386509 5.163444 6.716932 9.302765 31 32 33 34 35 31 H 0.000000 32 H 1.786682 0.000000 33 O 6.891726 7.421731 0.000000 34 H 7.705425 8.188927 0.965486 0.000000 35 H 7.517672 6.846173 4.869248 4.955171 0.000000 36 O 7.863135 6.989212 5.781975 5.900698 0.972419 37 H 8.788748 7.912665 6.275763 6.260580 1.532558 36 37 36 O 0.000000 37 H 0.964478 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989517 -0.906257 -0.666194 2 8 0 -6.300117 -0.068747 0.263393 3 6 0 -4.948935 0.057772 0.144803 4 6 0 -4.177254 -0.571781 -0.835280 5 6 0 -2.800966 -0.376390 -0.860983 6 6 0 -2.154753 0.441208 0.071944 7 6 0 -0.705587 0.653989 0.094742 8 6 0 0.209363 -0.214443 -0.469553 9 6 0 1.627879 -0.130513 -0.326036 10 6 0 2.289132 0.880088 0.426039 11 6 0 3.657789 0.913784 0.540729 12 6 0 4.439125 -0.061293 -0.098512 13 6 0 3.823951 -1.069318 -0.856562 14 6 0 2.454868 -1.095998 -0.963942 15 1 0 1.985426 -1.876550 -1.551317 16 1 0 4.433361 -1.813381 -1.348896 17 7 0 5.857112 -0.023875 0.017463 18 8 0 6.533599 -0.895653 -0.559109 19 8 0 6.385471 0.878765 0.692893 20 1 0 4.143516 1.689769 1.114795 21 1 0 1.710247 1.650374 0.917507 22 1 0 -0.146968 -0.983619 -1.146472 23 1 0 -0.371464 1.312471 0.882113 24 6 0 -2.954046 1.070965 1.039962 25 6 0 -4.323714 0.884312 1.084242 26 1 0 -4.928366 1.371016 1.839850 27 1 0 -2.485205 1.717586 1.773095 28 1 0 -2.230378 -0.870375 -1.637442 29 1 0 -4.633762 -1.209696 -1.578705 30 1 0 -8.038208 -0.862124 -0.382813 31 1 0 -6.872263 -0.539897 -1.688837 32 1 0 -6.637355 -1.938631 -0.602285 33 8 0 -0.744065 2.549450 -1.058752 34 1 0 0.184004 2.534177 -1.324492 35 1 0 -0.079054 -1.636204 1.338672 36 8 0 -0.179537 -2.294795 2.047022 37 1 0 0.719858 -2.586692 2.237028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9000118 0.0964202 0.0938815 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.3515704796 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.35D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000005 0.000005 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= 26874147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 304. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2914 336. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2859 2713. Error on total polarization charges = 0.02511 SCF Done: E(RB3LYP) = -1012.42266966 A.U. after 9 cycles NFock= 9 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 -0.000001030 0.000004567 -0.000004553 2 8 -0.000000318 0.000004241 -0.000002431 3 6 0.000001163 0.000002656 -0.000001680 4 6 -0.000000094 0.000003584 -0.000003033 5 6 -0.000000220 0.000002642 -0.000001491 6 6 -0.000000227 -0.000000019 0.000000263 7 6 -0.000000348 0.000005161 0.000000949 8 6 -0.000001907 -0.000003074 -0.000001022 9 6 0.000001654 -0.000001152 0.000000698 10 6 0.000000431 -0.000002634 0.000003242 11 6 0.000000685 -0.000003602 0.000003767 12 6 0.000000174 -0.000003467 0.000002447 13 6 -0.000000274 -0.000001926 0.000000278 14 6 -0.000000463 -0.000000792 -0.000000754 15 1 -0.000000914 0.000000090 -0.000002110 16 1 -0.000000856 -0.000001974 -0.000000777 17 7 0.000000691 -0.000004183 0.000003509 18 8 -0.000001268 -0.000004882 0.000001576 19 8 0.000000265 -0.000005516 0.000005236 20 1 0.000001060 -0.000004634 0.000005380 21 1 0.000000746 -0.000002579 0.000004340 22 1 0.000000800 0.000000984 -0.000000994 23 1 0.000001674 -0.000001963 0.000003748 24 6 0.000000554 -0.000000003 0.000001110 25 6 0.000000359 0.000001083 0.000000101 26 1 0.000000531 0.000000427 0.000000894 27 1 0.000000894 -0.000001056 0.000002672 28 1 0.000000240 0.000003389 -0.000002364 29 1 -0.000000402 0.000004978 -0.000004215 30 1 -0.000000595 0.000005423 -0.000004886 31 1 0.000000129 0.000006880 -0.000004278 32 1 -0.000001354 0.000004547 -0.000006068 33 8 0.000002695 0.000002499 0.000003738 34 1 0.000002884 0.000002539 0.000003930 35 1 -0.000002164 -0.000002032 -0.000002140 36 8 -0.000003341 -0.000004685 -0.000002308 37 1 -0.000001851 -0.000005516 -0.000002775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006880 RMS 0.000002774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002309 RMS 0.000000429 Search for a saddle point. Step number 122 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 62 86 87 88 90 91 92 93 95 97 98 99 110 112 113 114 115 116 117 118 119 120 121 122 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04729 0.00010 0.00070 0.00205 0.00300 Eigenvalues --- 0.00387 0.00517 0.00566 0.00696 0.00898 Eigenvalues --- 0.01107 0.01217 0.01238 0.01364 0.01424 Eigenvalues --- 0.01517 0.01668 0.01703 0.01723 0.01740 Eigenvalues --- 0.01760 0.01914 0.02077 0.02114 0.02217 Eigenvalues --- 0.02316 0.02340 0.02495 0.02618 0.02682 Eigenvalues --- 0.02711 0.02729 0.02866 0.03626 0.04645 Eigenvalues --- 0.06217 0.07367 0.08411 0.08447 0.08495 Eigenvalues --- 0.10183 0.10435 0.10561 0.10816 0.11108 Eigenvalues --- 0.11257 0.11570 0.11804 0.11911 0.12598 Eigenvalues --- 0.12826 0.14093 0.14836 0.15473 0.15652 Eigenvalues --- 0.16320 0.16763 0.17103 0.17354 0.18044 Eigenvalues --- 0.18844 0.19346 0.19414 0.19848 0.22284 Eigenvalues --- 0.23169 0.23910 0.25565 0.27839 0.27965 Eigenvalues --- 0.29189 0.30239 0.30829 0.32033 0.33049 Eigenvalues --- 0.33270 0.33483 0.33796 0.33882 0.34171 Eigenvalues --- 0.34656 0.34698 0.34801 0.35188 0.35309 Eigenvalues --- 0.35697 0.35841 0.36029 0.36684 0.37615 Eigenvalues --- 0.39085 0.39259 0.41263 0.41739 0.42798 Eigenvalues --- 0.43045 0.43080 0.43478 0.43946 0.44985 Eigenvalues --- 0.45864 0.47827 0.48219 0.48783 0.55151 Eigenvectors required to have negative eigenvalues: R16 A25 R37 D38 D23 1 0.84968 -0.18398 -0.17424 -0.15341 -0.14532 D32 D37 D26 D36 R14 1 -0.13971 0.12343 -0.11983 0.11823 -0.10985 RFO step: Lambda0=1.156286872D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010867 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 R2 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R3 2.06471 0.00000 0.00000 -0.00000 -0.00000 2.06471 R4 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R5 2.57431 0.00000 0.00000 0.00000 0.00000 2.57431 R6 2.64048 0.00000 0.00000 -0.00000 -0.00000 2.64048 R7 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R8 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R9 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R10 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R11 2.04622 0.00000 0.00000 -0.00000 -0.00000 2.04622 R12 2.76822 0.00000 0.00000 0.00000 0.00000 2.76823 R13 2.65406 -0.00000 0.00000 0.00000 0.00000 2.65406 R14 2.61147 0.00000 0.00000 0.00001 0.00001 2.61148 R15 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R16 4.19366 0.00000 0.00000 0.00005 0.00005 4.19371 R17 2.69896 0.00000 0.00000 0.00001 0.00001 2.69897 R18 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R19 4.38085 -0.00000 0.00000 0.00002 0.00002 4.38087 R20 2.68859 -0.00000 0.00000 -0.00000 -0.00000 2.68859 R21 2.68780 -0.00000 0.00000 -0.00000 -0.00000 2.68779 R22 2.59623 0.00000 0.00000 0.00000 0.00000 2.59623 R23 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R24 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65228 R25 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R26 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R27 2.68948 -0.00000 0.00000 0.00000 0.00000 2.68949 R28 2.59563 -0.00000 0.00000 0.00000 0.00000 2.59563 R29 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R30 2.04811 0.00000 0.00000 -0.00000 -0.00000 2.04811 R31 2.35274 0.00000 0.00000 -0.00000 -0.00000 2.35274 R32 2.35279 0.00000 0.00000 -0.00000 -0.00000 2.35279 R33 2.61356 -0.00000 0.00000 -0.00000 -0.00000 2.61356 R34 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R35 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 R36 1.82450 0.00000 0.00000 0.00000 0.00000 1.82451 R37 1.83761 0.00000 0.00000 0.00000 0.00000 1.83761 R38 1.82260 0.00000 0.00000 0.00000 0.00000 1.82260 A1 1.84635 0.00000 0.00000 -0.00000 -0.00000 1.84635 A2 1.93979 0.00000 0.00000 0.00000 0.00000 1.93979 A3 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A4 1.91120 -0.00000 0.00000 -0.00000 -0.00000 1.91120 A5 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A6 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A7 2.06741 0.00000 0.00000 0.00000 0.00000 2.06742 A8 2.17365 0.00000 0.00000 0.00000 0.00000 2.17365 A9 2.02612 -0.00000 0.00000 -0.00000 -0.00000 2.02611 A10 2.08341 0.00000 0.00000 0.00000 0.00000 2.08342 A11 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A12 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A13 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A14 2.12605 0.00000 0.00000 0.00000 0.00000 2.12605 A15 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 A16 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0.00000 2.03646 A35 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A36 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A37 2.06889 0.00000 0.00000 0.00000 0.00000 2.06890 A38 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A39 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A40 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A41 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A42 2.09355 0.00000 0.00000 0.00000 0.00000 2.09356 A43 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A44 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A45 2.08699 -0.00000 0.00000 -0.00000 -0.00000 2.08699 A46 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A47 2.13093 -0.00000 0.00000 -0.00000 -0.00000 2.13093 A48 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A49 2.08070 0.00000 0.00000 0.00000 0.00000 2.08070 A50 2.07740 -0.00000 0.00000 -0.00001 -0.00001 2.07740 A51 2.07839 0.00000 0.00000 -0.00000 -0.00000 2.07839 A52 2.12739 0.00000 0.00000 0.00001 0.00001 2.12739 A53 2.12370 -0.00000 0.00000 -0.00000 -0.00000 2.12370 A54 2.07991 0.00000 0.00000 -0.00000 -0.00000 2.07991 A55 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A56 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A57 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A58 2.11120 -0.00000 0.00000 0.00000 0.00000 2.11120 A59 1.68392 0.00000 0.00000 0.00002 0.00002 1.68395 A60 1.82567 -0.00000 0.00000 -0.00001 -0.00001 1.82566 A61 3.15407 0.00000 0.00000 0.00009 0.00009 3.15416 A62 3.05649 -0.00000 0.00000 -0.00000 -0.00000 3.05649 D1 3.13632 -0.00000 0.00000 0.00001 0.00001 3.13633 D2 -1.07388 -0.00000 0.00000 0.00001 0.00001 -1.07388 D3 1.06340 -0.00000 0.00000 0.00001 0.00001 1.06341 D4 0.00710 0.00000 0.00000 0.00002 0.00002 0.00712 D5 -3.13646 0.00000 0.00000 0.00002 0.00002 -3.13644 D6 -3.13728 0.00000 0.00000 -0.00000 -0.00000 -3.13728 D7 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D8 0.00634 -0.00000 0.00000 -0.00000 -0.00000 0.00634 D9 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D10 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D11 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D12 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D13 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D14 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D15 -3.13240 -0.00000 0.00000 -0.00000 -0.00000 -3.13240 D16 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D17 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D18 3.12145 0.00000 0.00000 0.00001 0.00001 3.12145 D19 -0.00704 0.00000 0.00000 0.00001 0.00001 -0.00703 D20 -0.03126 0.00000 0.00000 0.00001 0.00001 -0.03125 D21 3.12344 0.00000 0.00000 0.00001 0.00001 3.12345 D22 -0.38436 -0.00000 0.00000 0.00004 0.00004 -0.38432 D23 -3.13910 0.00000 0.00000 0.00004 0.00004 -3.13906 D24 1.67948 -0.00000 0.00000 0.00005 0.00005 1.67953 D25 2.74390 -0.00000 0.00000 0.00004 0.00004 2.74394 D26 -0.01085 0.00000 0.00000 0.00004 0.00004 -0.01080 D27 -1.47545 -0.00000 0.00000 0.00004 0.00004 -1.47540 D28 0.01148 -0.00000 0.00000 -0.00001 -0.00001 0.01147 D29 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13337 D30 -3.11760 -0.00000 0.00000 -0.00001 -0.00001 -3.11761 D31 0.02074 0.00000 0.00000 -0.00000 -0.00000 0.02074 D32 -2.99775 0.00000 0.00000 0.00000 0.00000 -2.99775 D33 0.23668 0.00000 0.00000 -0.00001 -0.00001 0.23667 D34 -1.33815 0.00000 0.00000 -0.00006 -0.00006 -1.33821 D35 -0.25904 -0.00000 0.00000 0.00000 0.00000 -0.25904 D36 2.97539 -0.00000 0.00000 -0.00001 -0.00001 2.97538 D37 1.40056 -0.00000 0.00000 -0.00006 -0.00006 1.40050 D38 1.34012 -0.00000 0.00000 -0.00000 -0.00000 1.34012 D39 -1.70864 -0.00000 0.00000 -0.00001 -0.00001 -1.70865 D40 2.99972 -0.00000 0.00000 -0.00006 -0.00006 2.99966 D41 -2.80480 0.00000 0.00000 -0.00004 -0.00004 -2.80484 D42 -0.55235 -0.00000 0.00000 -0.00004 -0.00004 -0.55240 D43 1.49788 -0.00000 0.00000 -0.00006 -0.00006 1.49782 D44 -0.00448 0.00000 0.00000 0.00002 0.00002 -0.00447 D45 3.14114 0.00000 0.00000 0.00002 0.00002 3.14116 D46 3.04704 0.00000 0.00000 0.00003 0.00003 3.04707 D47 -0.09052 0.00000 0.00000 0.00003 0.00003 -0.09049 D48 -1.61421 0.00000 0.00000 0.00011 0.00011 -1.61410 D49 1.53141 0.00000 0.00000 0.00011 0.00011 1.53152 D50 -2.41274 0.00000 0.00000 -0.00100 -0.00100 -2.41375 D51 -0.22086 -0.00000 0.00000 -0.00102 -0.00102 -0.22188 D52 1.79572 -0.00000 0.00000 -0.00102 -0.00102 1.79469 D53 3.13492 -0.00000 0.00000 0.00000 0.00000 3.13492 D54 -0.01513 0.00000 0.00000 0.00000 0.00000 -0.01513 D55 -0.01060 -0.00000 0.00000 0.00000 0.00000 -0.01060 D56 3.12253 0.00000 0.00000 0.00000 0.00000 3.12254 D57 -3.13634 0.00000 0.00000 0.00000 0.00000 -3.13634 D58 0.00378 0.00000 0.00000 -0.00000 -0.00000 0.00378 D59 0.00900 0.00000 0.00000 0.00000 0.00000 0.00900 D60 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D61 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D62 3.13988 -0.00000 0.00000 -0.00000 -0.00000 3.13988 D63 -3.12782 -0.00000 0.00000 -0.00000 -0.00000 -3.12783 D64 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D65 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D66 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D67 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D68 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D69 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00348 D70 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D71 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D72 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D73 -3.13885 0.00000 0.00000 0.00001 0.00001 -3.13884 D74 0.00347 0.00000 0.00000 0.00001 0.00001 0.00348 D75 -0.00219 0.00000 0.00000 0.00001 0.00001 -0.00218 D76 3.14013 0.00000 0.00000 0.00001 0.00001 3.14014 D77 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D78 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D79 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D80 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D81 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D82 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D83 3.13772 0.00000 0.00000 -0.00000 -0.00000 3.13772 D84 -0.00346 -0.00000 0.00000 -0.00000 -0.00000 -0.00346 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000920 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-3.367284D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4286 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3623 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R7 R(3,25) 1.3988 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3903 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0807 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3987 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0828 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4649 -DE/DX = 0.0 ! ! R13 R(6,24) 1.4045 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3819 -DE/DX = 0.0 ! ! R15 R(7,23) 1.0794 -DE/DX = 0.0 ! ! R16 R(7,33) 2.2192 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4282 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0848 -DE/DX = 0.0 ! ! R19 R(8,35) 2.3182 -DE/DX = 0.0 ! ! R20 R(9,10) 1.4227 -DE/DX = 0.0 ! ! R21 R(9,14) 1.4223 -DE/DX = 0.0 ! ! R22 R(10,11) 1.3739 -DE/DX = 0.0 ! ! R23 R(10,21) 1.0817 -DE/DX = 0.0 ! ! R24 R(11,12) 1.4035 -DE/DX = 0.0 ! ! R25 R(11,20) 1.0806 -DE/DX = 0.0 ! ! R26 R(12,13) 1.4033 -DE/DX = 0.0 ! ! R27 R(12,17) 1.4232 -DE/DX = 0.0 ! ! R28 R(13,14) 1.3735 -DE/DX = 0.0 ! ! R29 R(13,16) 1.0805 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R31 R(17,18) 1.245 -DE/DX = 0.0 ! ! R32 R(17,19) 1.245 -DE/DX = 0.0 ! ! R33 R(24,25) 1.383 -DE/DX = 0.0 ! ! R34 R(24,27) 1.0842 -DE/DX = 0.0 ! ! R35 R(25,26) 1.0832 -DE/DX = 0.0 ! ! R36 R(33,34) 0.9655 -DE/DX = 0.0 ! ! R37 R(35,36) 0.9724 -DE/DX = 0.0 ! ! R38 R(36,37) 0.9645 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.788 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.142 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.1196 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5038 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.5112 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.6923 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4541 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5411 -DE/DX = 0.0 ! ! A9 A(2,3,25) 116.0879 -DE/DX = 0.0 ! ! A10 A(4,3,25) 119.3709 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.7585 -DE/DX = 0.0 ! ! A12 A(3,4,29) 121.0079 -DE/DX = 0.0 ! ! A13 A(5,4,29) 119.2335 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.8135 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.0845 -DE/DX = 0.0 ! ! A16 A(6,5,28) 120.099 -DE/DX = 0.0 ! ! A17 A(5,6,7) 123.5273 -DE/DX = 0.0 ! ! A18 A(5,6,24) 117.3154 -DE/DX = 0.0 ! ! A19 A(7,6,24) 119.1531 -DE/DX = 0.0 ! ! A20 A(6,7,8) 123.8722 -DE/DX = 0.0 ! ! A21 A(6,7,23) 113.9647 -DE/DX = 0.0 ! ! A22 A(6,7,33) 95.6714 -DE/DX = 0.0 ! ! A23 A(8,7,23) 118.4417 -DE/DX = 0.0 ! ! A24 A(8,7,33) 109.6321 -DE/DX = 0.0 ! ! A25 A(23,7,33) 82.1532 -DE/DX = 0.0 ! ! A26 A(7,8,9) 125.4237 -DE/DX = 0.0 ! ! A27 A(7,8,22) 118.8749 -DE/DX = 0.0 ! ! A28 A(7,8,35) 89.1137 -DE/DX = 0.0 ! ! A29 A(9,8,22) 115.5061 -DE/DX = 0.0 ! ! A30 A(9,8,35) 94.6591 -DE/DX = 0.0 ! ! A31 A(22,8,35) 90.6303 -DE/DX = 0.0 ! ! A32 A(8,9,10) 123.8123 -DE/DX = 0.0 ! ! A33 A(8,9,14) 119.5067 -DE/DX = 0.0 ! ! A34 A(10,9,14) 116.6806 -DE/DX = 0.0 ! ! A35 A(9,10,11) 121.6388 -DE/DX = 0.0 ! ! A36 A(9,10,21) 119.8206 -DE/DX = 0.0 ! ! A37 A(11,10,21) 118.5389 -DE/DX = 0.0 ! ! A38 A(10,11,12) 119.9684 -DE/DX = 0.0 ! ! A39 A(10,11,20) 120.6483 -DE/DX = 0.0 ! ! A40 A(12,11,20) 119.382 -DE/DX = 0.0 ! ! A41 A(11,12,13) 120.0689 -DE/DX = 0.0 ! ! A42 A(11,12,17) 119.9517 -DE/DX = 0.0 ! ! A43 A(13,12,17) 119.9787 -DE/DX = 0.0 ! ! A44 A(12,13,14) 119.5473 -DE/DX = 0.0 ! ! A45 A(12,13,16) 119.5758 -DE/DX = 0.0 ! ! A46 A(14,13,16) 120.8768 -DE/DX = 0.0 ! ! A47 A(9,14,13) 122.0933 -DE/DX = 0.0 ! ! A48 A(9,14,15) 118.6915 -DE/DX = 0.0 ! ! A49 A(13,14,15) 119.2151 -DE/DX = 0.0 ! ! A50 A(12,17,18) 119.0265 -DE/DX = 0.0 ! ! A51 A(12,17,19) 119.0832 -DE/DX = 0.0 ! ! A52 A(18,17,19) 121.8903 -DE/DX = 0.0 ! ! A53 A(6,24,25) 121.679 -DE/DX = 0.0 ! ! A54 A(6,24,27) 119.1702 -DE/DX = 0.0 ! ! A55 A(25,24,27) 119.1506 -DE/DX = 0.0 ! ! A56 A(3,25,24) 120.0593 -DE/DX = 0.0 ! ! A57 A(3,25,26) 118.9777 -DE/DX = 0.0 ! ! A58 A(24,25,26) 120.9629 -DE/DX = 0.0 ! ! A59 A(7,33,34) 96.4817 -DE/DX = 0.0 ! ! A60 A(35,36,37) 104.603 -DE/DX = 0.0 ! ! A61 L(8,35,36,1,-1) 180.7149 -DE/DX = 0.0 ! ! A62 L(8,35,36,1,-2) 175.1239 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 179.6981 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.529 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 60.9284 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.4069 -DE/DX = 0.0 ! ! D5 D(1,2,3,25) -179.7057 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.7527 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) 0.3656 -DE/DX = 0.0 ! ! D8 D(25,3,4,5) 0.3633 -DE/DX = 0.0 ! ! D9 D(25,3,4,29) -179.5184 -DE/DX = 0.0 ! ! D10 D(2,3,25,24) 179.9907 -DE/DX = 0.0 ! ! D11 D(2,3,25,26) -0.0326 -DE/DX = 0.0 ! ! D12 D(4,3,25,24) -0.1157 -DE/DX = 0.0 ! ! D13 D(4,3,25,26) 179.861 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0977 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) -179.4733 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) 179.7861 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) 0.4104 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 178.8457 -DE/DX = 0.0 ! ! D19 D(4,5,6,24) -0.4032 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) -1.791 -DE/DX = 0.0 ! ! D21 D(28,5,6,24) 178.9601 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -22.0221 -DE/DX = 0.0 ! ! D23 D(5,6,7,23) -179.8574 -DE/DX = 0.0 ! ! D24 D(5,6,7,33) 96.2273 -DE/DX = 0.0 ! ! D25 D(24,6,7,8) 157.2137 -DE/DX = 0.0 ! ! D26 D(24,6,7,23) -0.6215 -DE/DX = 0.0 ! ! D27 D(24,6,7,33) -84.5369 -DE/DX = 0.0 ! ! D28 D(5,6,24,25) 0.6576 -DE/DX = 0.0 ! ! D29 D(5,6,24,27) -179.5285 -DE/DX = 0.0 ! ! D30 D(7,6,24,25) -178.6254 -DE/DX = 0.0 ! ! D31 D(7,6,24,27) 1.1884 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -171.7586 -DE/DX = 0.0 ! ! D33 D(6,7,8,22) 13.5605 -DE/DX = 0.0 ! ! D34 D(6,7,8,35) -76.6705 -DE/DX = 0.0 ! ! D35 D(23,7,8,9) -14.842 -DE/DX = 0.0 ! ! D36 D(23,7,8,22) 170.4771 -DE/DX = 0.0 ! ! D37 D(23,7,8,35) 80.2461 -DE/DX = 0.0 ! ! D38 D(33,7,8,9) 76.7833 -DE/DX = 0.0 ! ! D39 D(33,7,8,22) -97.8976 -DE/DX = 0.0 ! ! D40 D(33,7,8,35) 171.8714 -DE/DX = 0.0 ! ! D41 D(6,7,33,34) -160.7032 -DE/DX = 0.0 ! ! D42 D(8,7,33,34) -31.6474 -DE/DX = 0.0 ! ! D43 D(23,7,33,34) 85.8221 -DE/DX = 0.0 ! ! D44 D(7,8,9,10) -0.2569 -DE/DX = 0.0 ! ! D45 D(7,8,9,14) 179.9742 -DE/DX = 0.0 ! ! D46 D(22,8,9,10) 174.5828 -DE/DX = 0.0 ! ! D47 D(22,8,9,14) -5.1862 -DE/DX = 0.0 ! ! D48 D(35,8,9,10) -92.4875 -DE/DX = 0.0 ! ! D49 D(35,8,9,14) 87.7436 -DE/DX = 0.0 ! ! D50 D(7,8,36,37) -138.2401 -DE/DX = 0.0 ! ! D51 D(9,8,36,37) -12.6545 -DE/DX = 0.0 ! ! D52 D(22,8,36,37) 102.8871 -DE/DX = 0.0 ! ! D53 D(8,9,10,11) 179.6175 -DE/DX = 0.0 ! ! D54 D(8,9,10,21) -0.867 -DE/DX = 0.0 ! ! D55 D(14,9,10,11) -0.6076 -DE/DX = 0.0 ! ! D56 D(14,9,10,21) 178.9079 -DE/DX = 0.0 ! ! D57 D(8,9,14,13) -179.6991 -DE/DX = 0.0 ! ! D58 D(8,9,14,15) 0.2166 -DE/DX = 0.0 ! ! D59 D(10,9,14,13) 0.5158 -DE/DX = 0.0 ! ! D60 D(10,9,14,15) -179.5685 -DE/DX = 0.0 ! ! D61 D(9,10,11,12) 0.3105 -DE/DX = 0.0 ! ! D62 D(9,10,11,20) 179.9019 -DE/DX = 0.0 ! ! D63 D(21,10,11,12) -179.2111 -DE/DX = 0.0 ! ! D64 D(21,10,11,20) 0.3804 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) 0.1077 -DE/DX = 0.0 ! ! D66 D(10,11,12,17) 179.8249 -DE/DX = 0.0 ! ! D67 D(20,11,12,13) -179.489 -DE/DX = 0.0 ! ! D68 D(20,11,12,17) 0.2282 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) -0.1992 -DE/DX = 0.0 ! ! D70 D(11,12,13,16) 179.7299 -DE/DX = 0.0 ! ! D71 D(17,12,13,14) -179.9163 -DE/DX = 0.0 ! ! D72 D(17,12,13,16) 0.0128 -DE/DX = 0.0 ! ! D73 D(11,12,17,18) -179.8429 -DE/DX = 0.0 ! ! D74 D(11,12,17,19) 0.1989 -DE/DX = 0.0 ! ! D75 D(13,12,17,18) -0.1255 -DE/DX = 0.0 ! ! D76 D(13,12,17,19) 179.9164 -DE/DX = 0.0 ! ! D77 D(12,13,14,9) -0.1258 -DE/DX = 0.0 ! ! D78 D(12,13,14,15) 179.9589 -DE/DX = 0.0 ! ! D79 D(16,13,14,9) 179.946 -DE/DX = 0.0 ! ! D80 D(16,13,14,15) 0.0307 -DE/DX = 0.0 ! ! D81 D(6,24,25,3) -0.408 -DE/DX = 0.0 ! ! D82 D(6,24,25,26) 179.6158 -DE/DX = 0.0 ! ! D83 D(27,24,25,3) 179.7781 -DE/DX = 0.0 ! ! D84 D(27,24,25,26) -0.1981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.077966 -0.922332 -0.266691 2 8 0 -6.356622 0.067657 0.468436 3 6 0 -5.007886 0.149931 0.295505 4 6 0 -4.268089 -0.666397 -0.563973 5 6 0 -2.891176 -0.499118 -0.659562 6 6 0 -2.213102 0.472582 0.083690 7 6 0 -0.761906 0.665170 0.030614 8 6 0 0.129762 -0.308093 -0.378559 9 6 0 1.552277 -0.218434 -0.287767 10 6 0 2.242455 0.907873 0.240696 11 6 0 3.613903 0.943426 0.314023 12 6 0 4.369045 -0.146940 -0.145055 13 6 0 3.724796 -1.272517 -0.680978 14 6 0 2.353179 -1.299780 -0.748466 15 1 0 1.861210 -2.171528 -1.163998 16 1 0 4.314093 -2.105611 -1.036064 17 7 0 5.789873 -0.108190 -0.072362 18 8 0 6.442817 -1.083696 -0.487235 19 8 0 6.344188 0.899387 0.404765 20 1 0 4.121759 1.807915 0.716981 21 1 0 1.683893 1.766103 0.589178 22 1 0 -0.251379 -1.187417 -0.886836 23 1 0 -0.401106 1.457300 0.669005 24 6 0 -2.980814 1.287193 0.931953 25 6 0 -4.350540 1.131950 1.043936 26 1 0 -4.930593 1.762763 1.706539 27 1 0 -2.486881 2.055392 1.516175 28 1 0 -2.345788 -1.140581 -1.340412 29 1 0 -4.749882 -1.428195 -1.160257 30 1 0 -8.118410 -0.809897 0.027995 31 1 0 -6.984125 -0.760080 -1.343090 32 1 0 -6.733940 -1.928312 -0.014604 33 8 0 -0.812835 2.305305 -1.463429 34 1 0 0.107767 2.226284 -1.743448 35 1 0 -0.124478 -1.353426 1.674951 36 8 0 -0.212530 -1.862846 2.498564 37 1 0 0.688761 -2.125760 2.719401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428575 0.000000 3 C 2.398133 1.362264 0.000000 4 C 2.837127 2.442677 1.397280 0.000000 5 C 4.226425 3.688215 2.411198 1.390327 0.000000 6 C 5.073013 4.180999 2.821310 2.437153 1.398718 7 C 6.519292 5.643541 4.285322 3.797357 2.523034 8 C 7.234719 6.552234 5.201882 4.416317 3.039988 9 C 8.658927 7.950118 6.596335 5.844110 4.467806 10 C 9.511957 8.643029 7.290056 6.746332 5.398542 11 C 10.868963 10.010104 8.658246 8.092478 6.733859 12 C 11.473887 10.745341 9.391968 8.662875 7.286944 13 C 10.816373 10.234852 8.901494 8.016687 6.661058 14 C 9.450983 8.900077 7.574748 6.654051 5.305867 15 H 9.070530 8.672459 7.396201 6.339854 5.063258 16 H 11.479159 10.993215 9.682966 8.714818 7.391785 17 N 12.895033 12.159799 10.807106 10.085429 8.709664 18 O 13.523545 12.886604 11.543531 10.719307 9.353869 19 O 13.561849 12.728174 11.377311 10.770820 9.401094 20 H 11.569602 10.624817 9.288540 8.840397 7.509896 21 H 9.204910 8.218831 6.890440 6.532450 5.255649 22 H 6.859820 6.378555 5.080431 4.063208 2.737505 23 H 7.149730 6.118783 4.803243 4.580817 3.434111 24 C 4.806808 3.619143 2.409865 2.776938 2.394131 25 C 3.657413 2.342709 1.398791 2.413757 2.773451 26 H 3.964162 2.537684 2.144346 3.390420 3.856651 27 H 5.755303 4.474790 3.387667 3.861069 3.379765 28 H 4.857367 4.562736 3.380593 2.126723 1.082811 29 H 2.544471 2.733464 2.162473 1.080748 2.137443 30 H 1.087200 2.016926 3.266220 3.898204 5.281410 31 H 1.092596 2.088189 2.723717 2.827128 4.157829 32 H 1.092657 2.087963 2.719287 2.823944 4.150349 33 O 7.148544 6.282734 5.033680 4.645300 3.581968 34 H 7.983066 7.165223 5.885446 5.376511 4.194793 35 H 7.232345 6.504981 5.292507 4.759654 3.719464 36 O 7.460926 6.752638 5.648024 5.220936 4.359892 37 H 8.407558 7.714619 6.595894 6.122144 5.184526 6 7 8 9 10 6 C 0.000000 7 C 1.464881 0.000000 8 C 2.512397 1.381932 0.000000 9 C 3.846240 2.497512 1.428226 0.000000 10 C 4.479521 3.021460 2.515059 1.422739 0.000000 11 C 5.850533 4.393797 3.766325 2.441797 1.373868 12 C 6.615194 5.197792 4.248766 2.821287 2.404958 13 C 6.236082 4.938774 3.734412 2.446537 2.793012 14 C 4.968367 3.764538 2.462489 1.422320 2.421658 15 H 5.014784 4.044093 2.662182 2.162821 3.406057 16 H 7.106701 5.880544 4.601305 3.427684 3.873356 17 N 8.025537 6.598068 5.671910 4.244499 3.703318 18 O 8.813222 7.432007 6.361449 4.970498 4.705239 19 O 8.573941 7.119791 6.378926 4.969058 4.105022 20 H 6.504970 5.062327 4.649058 3.423134 2.137454 21 H 4.137062 2.739705 2.766610 2.173648 1.081661 22 H 2.746975 2.129420 1.084815 2.133304 3.446850 23 H 2.143733 1.079440 2.120336 2.745761 2.733812 24 C 1.404465 2.474445 3.733372 4.929862 5.282448 25 C 2.434231 3.758058 4.916333 6.200017 6.645523 26 H 3.418035 4.625082 5.851775 7.066116 7.371034 27 H 2.152268 2.667423 4.002862 4.973860 5.030930 28 H 2.155915 2.765706 2.783262 4.141658 5.267641 29 H 3.405233 4.658787 5.067209 6.476261 7.504176 30 H 6.043221 7.502932 8.273418 9.693901 10.504451 31 H 5.130089 6.529503 7.193191 8.618424 9.508954 32 H 5.119759 6.511020 7.061727 8.465205 9.417260 33 O 2.777264 2.219190 2.982496 3.653107 3.767182 34 H 3.435161 2.518076 2.878624 3.190966 3.198739 35 H 3.198244 2.680464 2.318246 2.819925 3.573923 36 O 3.910003 3.575395 3.288200 3.685414 4.336104 37 H 4.703101 4.138030 3.635072 3.664235 4.214365 11 12 13 14 15 11 C 0.000000 12 C 1.403528 0.000000 13 C 2.431610 1.403279 0.000000 14 C 2.783932 2.399345 1.373547 0.000000 15 H 3.867741 3.380301 2.124731 1.083811 0.000000 16 H 3.407290 2.152512 1.080464 2.139454 2.457102 17 N 2.447455 1.423214 2.447573 3.699712 4.569839 18 O 3.571273 2.301115 2.731452 4.103666 4.757364 19 O 2.732147 2.301802 3.571725 4.700471 5.655850 20 H 1.080571 2.150748 3.406014 3.864346 4.948144 21 H 2.115998 3.377702 3.874505 3.411286 4.313932 22 H 4.574163 4.793866 3.982410 2.610651 2.346983 23 H 4.063296 5.098100 5.128101 4.146902 4.652566 24 C 6.632519 7.565521 7.356553 6.161795 6.308800 25 C 8.000042 8.892717 8.600456 7.352949 7.373858 26 H 8.695909 9.672571 9.477812 8.274028 8.357464 27 H 6.316740 7.390106 7.381557 6.309671 6.629938 28 H 6.526727 6.892400 6.107721 4.738780 4.335067 29 H 8.817652 9.264290 8.489647 7.116146 6.652751 30 H 11.866050 12.506238 11.873424 10.511758 10.142371 31 H 10.861222 11.432659 10.741600 9.371771 8.959029 32 H 10.743963 11.245736 10.500442 9.138344 8.675071 33 O 4.960853 5.882474 5.831221 4.850923 5.223238 34 H 4.262852 5.132792 5.143282 4.297091 4.769809 35 H 4.593816 4.995976 4.513741 3.466210 3.559758 36 O 5.223885 5.560925 5.095146 4.176494 4.220194 37 H 4.874649 5.066096 4.637684 3.934289 4.056787 16 17 18 19 20 16 H 0.000000 17 N 2.663895 0.000000 18 O 2.424250 1.245017 0.000000 19 O 3.902216 1.245042 2.176697 0.000000 20 H 4.292534 2.660287 3.898571 2.421176 0.000000 21 H 4.954749 4.561763 5.650432 4.743791 2.441572 22 H 4.659280 6.190705 6.706915 7.037364 5.537922 23 H 6.150992 6.428733 7.391403 6.773483 4.536688 24 C 8.282505 8.937600 9.820389 9.347940 7.124880 25 C 9.480721 10.276772 11.124304 10.716335 8.505509 26 H 10.389919 11.026937 11.927675 11.382474 9.106390 27 H 8.371447 8.701103 9.675073 8.975486 6.661387 28 H 6.736314 8.298359 8.830104 9.095208 7.399707 29 H 9.090102 10.677657 11.218206 11.443134 9.628211 30 H 12.545048 13.926335 14.572912 14.568128 12.535924 31 H 11.382199 12.853588 13.458083 13.544473 11.583572 32 H 11.096569 12.655515 13.212255 13.386904 11.503948 33 O 6.776741 7.166295 8.067390 7.529259 5.417731 34 H 6.079383 6.366210 7.257197 6.728182 4.726615 35 H 5.255121 6.291523 6.919333 6.966504 5.379806 36 O 5.748290 6.761458 7.335920 7.416501 5.952695 37 H 5.219862 6.155150 6.669151 6.818571 5.591865 21 22 23 24 25 21 H 0.000000 22 H 3.827163 0.000000 23 H 2.109254 3.072066 0.000000 24 C 4.701739 4.108710 2.598649 0.000000 25 C 6.084681 5.090232 3.980509 1.383036 0.000000 26 H 6.708199 6.109353 4.656827 2.151229 1.083249 27 H 4.282332 4.613864 2.329349 1.084166 2.132834 28 H 5.330147 2.143472 3.816875 3.385408 3.855975 29 H 7.393073 4.513231 5.530292 3.857496 3.401806 30 H 10.150658 7.929036 8.068945 5.622261 4.358871 31 H 9.233082 6.761704 7.231973 5.039210 4.026592 32 H 9.212664 6.582804 7.213493 5.032037 4.020735 33 O 3.276826 3.584243 2.331503 3.387409 4.492103 34 H 2.852558 3.537814 2.582676 4.192731 5.370621 35 H 3.765710 2.570295 2.998105 3.960249 4.943165 36 O 4.517904 3.452339 3.795553 4.476652 5.311109 37 H 4.546948 3.843085 4.269690 5.320620 6.230121 26 27 28 29 30 26 H 0.000000 27 H 2.468522 0.000000 28 H 4.939082 4.288851 0.000000 29 H 4.293412 4.941643 2.427930 0.000000 30 H 4.426993 6.491432 5.941806 3.625082 0.000000 31 H 4.458919 6.027228 4.653918 2.339155 1.780156 32 H 4.454035 6.020855 4.651254 2.345021 1.780288 33 O 5.224842 3.426795 3.773488 5.434268 8.080857 34 H 6.123915 4.169718 4.185469 6.106724 8.945747 35 H 5.728034 4.150445 3.751259 5.425713 8.179905 36 O 6.002705 4.635768 4.450864 5.844951 8.349572 37 H 6.908230 5.386509 5.163444 6.716932 9.302765 31 32 33 34 35 31 H 0.000000 32 H 1.786682 0.000000 33 O 6.891726 7.421731 0.000000 34 H 7.705425 8.188927 0.965486 0.000000 35 H 7.517672 6.846173 4.869248 4.955171 0.000000 36 O 7.863135 6.989212 5.781975 5.900698 0.972419 37 H 8.788748 7.912665 6.275763 6.260580 1.532558 36 37 36 O 0.000000 37 H 0.964478 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989517 -0.906257 -0.666194 2 8 0 -6.300117 -0.068747 0.263393 3 6 0 -4.948935 0.057772 0.144803 4 6 0 -4.177254 -0.571781 -0.835280 5 6 0 -2.800966 -0.376390 -0.860983 6 6 0 -2.154753 0.441208 0.071944 7 6 0 -0.705587 0.653989 0.094742 8 6 0 0.209363 -0.214443 -0.469553 9 6 0 1.627879 -0.130513 -0.326036 10 6 0 2.289132 0.880088 0.426039 11 6 0 3.657789 0.913784 0.540729 12 6 0 4.439125 -0.061293 -0.098512 13 6 0 3.823951 -1.069318 -0.856562 14 6 0 2.454868 -1.095998 -0.963942 15 1 0 1.985426 -1.876550 -1.551317 16 1 0 4.433361 -1.813381 -1.348896 17 7 0 5.857112 -0.023875 0.017463 18 8 0 6.533599 -0.895653 -0.559109 19 8 0 6.385471 0.878765 0.692893 20 1 0 4.143516 1.689769 1.114795 21 1 0 1.710247 1.650374 0.917507 22 1 0 -0.146968 -0.983619 -1.146472 23 1 0 -0.371464 1.312471 0.882113 24 6 0 -2.954046 1.070965 1.039962 25 6 0 -4.323714 0.884312 1.084242 26 1 0 -4.928366 1.371016 1.839850 27 1 0 -2.485205 1.717586 1.773095 28 1 0 -2.230378 -0.870375 -1.637442 29 1 0 -4.633762 -1.209696 -1.578705 30 1 0 -8.038208 -0.862124 -0.382813 31 1 0 -6.872263 -0.539897 -1.688837 32 1 0 -6.637355 -1.938631 -0.602285 33 8 0 -0.744065 2.549450 -1.058752 34 1 0 0.184004 2.534177 -1.324492 35 1 0 -0.079054 -1.636204 1.338672 36 8 0 -0.179537 -2.294795 2.047022 37 1 0 0.719858 -2.586692 2.237028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9000118 0.0964202 0.0938815 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16331 -19.14734 -19.14731 -19.12533 -19.02901 Alpha occ. eigenvalues -- -14.54113 -10.24130 -10.22219 -10.22175 -10.20126 Alpha occ. eigenvalues -- -10.20114 -10.19204 -10.19149 -10.18163 -10.18089 Alpha occ. eigenvalues -- -10.18067 -10.18039 -10.17926 -10.17743 -10.17480 Alpha occ. eigenvalues -- -10.16035 -1.21456 -1.07521 -1.03883 -1.01096 Alpha occ. eigenvalues -- -0.88611 -0.87180 -0.86157 -0.82421 -0.78946 Alpha occ. eigenvalues -- -0.76578 -0.75980 -0.74962 -0.71316 -0.67862 Alpha occ. eigenvalues -- -0.63316 -0.62352 -0.61086 -0.58891 -0.56472 Alpha occ. eigenvalues -- -0.55664 -0.54086 -0.53038 -0.52752 -0.51783 Alpha occ. eigenvalues -- -0.50788 -0.48787 -0.47660 -0.47447 -0.45970 Alpha occ. eigenvalues -- -0.45368 -0.44811 -0.43737 -0.43303 -0.42162 Alpha occ. eigenvalues -- -0.40195 -0.39827 -0.39428 -0.38901 -0.38669 Alpha occ. eigenvalues -- -0.37015 -0.36427 -0.35969 -0.34851 -0.34122 Alpha occ. eigenvalues -- -0.33427 -0.31943 -0.31820 -0.31434 -0.31308 Alpha occ. eigenvalues -- -0.29159 -0.27452 -0.26921 -0.26528 -0.22222 Alpha occ. eigenvalues -- -0.21979 -0.18816 Alpha virt. eigenvalues -- -0.10057 -0.04265 -0.02262 -0.01951 -0.00068 Alpha virt. eigenvalues -- 0.00674 0.00988 0.01684 0.02243 0.02618 Alpha virt. eigenvalues -- 0.02959 0.03652 0.03993 0.04229 0.04488 Alpha virt. eigenvalues -- 0.04794 0.05535 0.06296 0.06333 0.07136 Alpha virt. eigenvalues -- 0.07533 0.08077 0.08522 0.08698 0.08893 Alpha virt. eigenvalues -- 0.09479 0.09725 0.10614 0.11168 0.11665 Alpha virt. eigenvalues -- 0.12106 0.12357 0.12640 0.12861 0.13250 Alpha virt. eigenvalues -- 0.13735 0.14083 0.14288 0.14457 0.14694 Alpha virt. eigenvalues -- 0.14915 0.15254 0.15295 0.15962 0.16158 Alpha virt. eigenvalues -- 0.16607 0.16731 0.17019 0.17586 0.17820 Alpha virt. eigenvalues -- 0.18008 0.18383 0.18778 0.19137 0.19479 Alpha virt. eigenvalues -- 0.19620 0.19762 0.19952 0.20210 0.20628 Alpha virt. eigenvalues -- 0.20889 0.21061 0.21407 0.21682 0.21946 Alpha virt. eigenvalues -- 0.21981 0.22456 0.22715 0.22735 0.23505 Alpha virt. eigenvalues -- 0.23775 0.23828 0.24080 0.24361 0.24935 Alpha virt. eigenvalues -- 0.25245 0.25821 0.26366 0.26519 0.26803 Alpha virt. eigenvalues -- 0.27416 0.27615 0.27951 0.28132 0.28640 Alpha virt. eigenvalues -- 0.28747 0.29015 0.29525 0.29770 0.29871 Alpha virt. eigenvalues -- 0.30426 0.30872 0.30979 0.31477 0.31816 Alpha virt. eigenvalues -- 0.32295 0.32608 0.33218 0.33528 0.34005 Alpha virt. eigenvalues -- 0.34352 0.34869 0.35542 0.35998 0.36952 Alpha virt. eigenvalues -- 0.37074 0.38046 0.38242 0.38559 0.39820 Alpha virt. eigenvalues -- 0.40463 0.40763 0.42081 0.42887 0.43326 Alpha virt. eigenvalues -- 0.43608 0.44014 0.44611 0.45370 0.47508 Alpha virt. eigenvalues -- 0.48452 0.48668 0.49145 0.50346 0.50548 Alpha virt. eigenvalues -- 0.51093 0.51347 0.51694 0.52065 0.52728 Alpha virt. eigenvalues -- 0.52874 0.53464 0.53953 0.54071 0.55210 Alpha virt. eigenvalues -- 0.55604 0.56305 0.56915 0.57212 0.57989 Alpha virt. eigenvalues -- 0.58226 0.59493 0.59859 0.60087 0.60916 Alpha virt. eigenvalues -- 0.61165 0.61756 0.61865 0.62244 0.62509 Alpha virt. eigenvalues -- 0.63388 0.63597 0.64296 0.64588 0.65379 Alpha virt. eigenvalues -- 0.65416 0.65692 0.66631 0.66821 0.67282 Alpha virt. eigenvalues -- 0.67871 0.68490 0.69374 0.69614 0.70146 Alpha virt. eigenvalues -- 0.70628 0.70893 0.71364 0.71714 0.72635 Alpha virt. eigenvalues -- 0.72937 0.73777 0.74277 0.74437 0.75324 Alpha virt. eigenvalues -- 0.75663 0.76257 0.76967 0.77194 0.78089 Alpha virt. eigenvalues -- 0.78396 0.78763 0.79915 0.80179 0.81103 Alpha virt. eigenvalues -- 0.82146 0.82568 0.82730 0.83166 0.83442 Alpha virt. eigenvalues -- 0.84001 0.84203 0.84588 0.85257 0.85921 Alpha virt. eigenvalues -- 0.86200 0.86710 0.87156 0.87498 0.88466 Alpha virt. eigenvalues -- 0.89032 0.89671 0.91025 0.91656 0.92118 Alpha virt. eigenvalues -- 0.92992 0.93765 0.95886 0.97053 0.97853 Alpha virt. eigenvalues -- 0.99783 1.00937 1.01162 1.01842 1.02587 Alpha virt. eigenvalues -- 1.03213 1.03826 1.04446 1.05245 1.05555 Alpha virt. eigenvalues -- 1.06247 1.07445 1.07852 1.08402 1.08931 Alpha virt. eigenvalues -- 1.09633 1.11567 1.12003 1.12450 1.13030 Alpha virt. eigenvalues -- 1.14513 1.15343 1.15471 1.15969 1.16493 Alpha virt. eigenvalues -- 1.16953 1.17288 1.18309 1.19235 1.19627 Alpha virt. eigenvalues -- 1.19934 1.20792 1.21058 1.21575 1.22232 Alpha virt. eigenvalues -- 1.22824 1.23367 1.23677 1.24227 1.25265 Alpha virt. eigenvalues -- 1.26402 1.27210 1.28085 1.28515 1.29194 Alpha virt. eigenvalues -- 1.30164 1.30854 1.31563 1.32871 1.33194 Alpha virt. eigenvalues -- 1.33475 1.34173 1.34833 1.35298 1.36000 Alpha virt. eigenvalues -- 1.36613 1.37486 1.38055 1.38881 1.39912 Alpha virt. eigenvalues -- 1.41004 1.42370 1.42491 1.43462 1.44555 Alpha virt. eigenvalues -- 1.45388 1.45673 1.47838 1.50374 1.51942 Alpha virt. eigenvalues -- 1.52501 1.53391 1.54241 1.54929 1.55722 Alpha virt. eigenvalues -- 1.55883 1.56622 1.59633 1.60243 1.61813 Alpha virt. eigenvalues -- 1.62827 1.63332 1.64944 1.65488 1.66246 Alpha virt. eigenvalues -- 1.67870 1.69143 1.69391 1.71564 1.72242 Alpha virt. eigenvalues -- 1.73130 1.73938 1.74313 1.75463 1.75601 Alpha virt. eigenvalues -- 1.76294 1.76914 1.77903 1.78348 1.78490 Alpha virt. eigenvalues -- 1.79643 1.82201 1.82925 1.83142 1.84246 Alpha virt. eigenvalues -- 1.84614 1.86827 1.88676 1.88831 1.89566 Alpha virt. eigenvalues -- 1.90749 1.91160 1.91765 1.93711 1.94465 Alpha virt. eigenvalues -- 1.94928 1.98091 1.98770 2.00706 2.02710 Alpha virt. eigenvalues -- 2.03259 2.05304 2.05879 2.06524 2.13001 Alpha virt. eigenvalues -- 2.14095 2.17119 2.17881 2.18821 2.20067 Alpha virt. eigenvalues -- 2.20136 2.22649 2.23365 2.25140 2.25857 Alpha virt. eigenvalues -- 2.26331 2.27814 2.31371 2.33233 2.34182 Alpha virt. eigenvalues -- 2.35874 2.36882 2.38474 2.39523 2.41217 Alpha virt. eigenvalues -- 2.41364 2.48045 2.49656 2.50345 2.52766 Alpha virt. eigenvalues -- 2.53393 2.55066 2.58989 2.59431 2.60094 Alpha virt. eigenvalues -- 2.62686 2.63258 2.63734 2.64130 2.66523 Alpha virt. eigenvalues -- 2.67605 2.69099 2.69691 2.70221 2.72543 Alpha virt. eigenvalues -- 2.72711 2.75655 2.77022 2.78199 2.78914 Alpha virt. eigenvalues -- 2.79545 2.80146 2.82324 2.82800 2.83811 Alpha virt. eigenvalues -- 2.84249 2.84788 2.85637 2.85948 2.87329 Alpha virt. eigenvalues -- 2.88506 2.89332 2.91458 2.91617 2.94966 Alpha virt. eigenvalues -- 2.96986 3.00153 3.00702 3.04006 3.04261 Alpha virt. eigenvalues -- 3.05173 3.06486 3.07945 3.09211 3.09635 Alpha virt. eigenvalues -- 3.10740 3.11230 3.11495 3.13234 3.14184 Alpha virt. eigenvalues -- 3.14284 3.15222 3.15694 3.16355 3.17250 Alpha virt. eigenvalues -- 3.20525 3.21584 3.22307 3.23016 3.26519 Alpha virt. eigenvalues -- 3.27935 3.29202 3.29950 3.30792 3.31773 Alpha virt. eigenvalues -- 3.32101 3.33623 3.34649 3.35814 3.36295 Alpha virt. eigenvalues -- 3.37347 3.37855 3.38804 3.39063 3.40343 Alpha virt. eigenvalues -- 3.42178 3.42711 3.44458 3.46206 3.47113 Alpha virt. eigenvalues -- 3.47404 3.49999 3.50187 3.51049 3.53437 Alpha virt. eigenvalues -- 3.54404 3.55936 3.57051 3.57440 3.57810 Alpha virt. eigenvalues -- 3.59049 3.59518 3.60119 3.60218 3.60891 Alpha virt. eigenvalues -- 3.61526 3.61897 3.63346 3.64353 3.65730 Alpha virt. eigenvalues -- 3.66252 3.67003 3.68980 3.70759 3.71946 Alpha virt. eigenvalues -- 3.73141 3.73603 3.74144 3.76192 3.76537 Alpha virt. eigenvalues -- 3.78220 3.79819 3.80136 3.81101 3.81968 Alpha virt. eigenvalues -- 3.82787 3.83314 3.84395 3.88450 3.88913 Alpha virt. eigenvalues -- 3.91590 3.93244 3.94112 3.95167 3.96894 Alpha virt. eigenvalues -- 3.97425 3.98636 4.01109 4.01779 4.02815 Alpha virt. eigenvalues -- 4.07574 4.10636 4.12557 4.12913 4.14862 Alpha virt. eigenvalues -- 4.17454 4.17638 4.22216 4.23546 4.25052 Alpha virt. eigenvalues -- 4.30672 4.35878 4.41406 4.48851 4.55972 Alpha virt. eigenvalues -- 4.57128 4.62532 4.67300 4.70287 4.77408 Alpha virt. eigenvalues -- 4.78526 4.82125 4.84900 4.86202 4.90604 Alpha virt. eigenvalues -- 4.96510 5.01534 5.02647 5.03518 5.06155 Alpha virt. eigenvalues -- 5.07907 5.12154 5.12452 5.21361 5.22608 Alpha virt. eigenvalues -- 5.27175 5.28900 5.40860 5.49297 5.51282 Alpha virt. eigenvalues -- 5.55083 5.73406 5.85546 5.89230 6.00748 Alpha virt. eigenvalues -- 6.30818 6.73618 6.75103 6.78571 6.80960 Alpha virt. eigenvalues -- 6.82018 6.85500 6.90439 6.92561 6.92650 Alpha virt. eigenvalues -- 6.93098 6.95432 6.96490 6.97808 7.02026 Alpha virt. eigenvalues -- 7.03041 7.03759 7.05640 7.07766 7.14235 Alpha virt. eigenvalues -- 7.16967 7.19356 7.27358 7.30288 7.44423 Alpha virt. eigenvalues -- 7.51567 23.70531 23.74754 23.94158 23.97400 Alpha virt. eigenvalues -- 23.99906 24.03941 24.05941 24.06705 24.08058 Alpha virt. eigenvalues -- 24.10990 24.15049 24.16179 24.18303 24.21041 Alpha virt. eigenvalues -- 24.22300 35.56522 49.90981 49.95479 50.01557 Alpha virt. eigenvalues -- 50.04480 50.06914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900012 0.210800 -0.083786 -0.085892 -0.181320 -0.024117 2 O 0.210800 8.471961 0.380830 0.216016 -0.075520 -0.032553 3 C -0.083786 0.380830 7.109125 0.526232 -0.241732 -1.331441 4 C -0.085892 0.216016 0.526232 9.104469 -2.592812 -1.554744 5 C -0.181320 -0.075520 -0.241732 -2.592812 16.295909 -2.524232 6 C -0.024117 -0.032553 -1.331441 -1.554744 -2.524232 13.358136 7 C 0.023210 0.009755 -0.221166 0.675267 -2.084320 1.550920 8 C -0.008334 -0.001194 -0.208338 0.061518 2.271514 -3.722920 9 C 0.001046 0.000095 -0.063367 0.434382 0.070050 -2.092400 10 C 0.000572 0.000056 0.031555 -0.160600 -0.335041 1.132055 11 C 0.000127 0.000008 0.005939 0.007988 -0.560150 0.950140 12 C 0.000002 -0.000000 -0.000233 0.007246 0.025619 -0.069925 13 C 0.000016 0.000001 0.001184 0.034898 0.015948 -0.248153 14 C -0.000251 -0.000019 -0.027875 0.208954 0.469275 -1.805506 15 H -0.000001 0.000000 -0.000067 -0.000301 0.000931 -0.003999 16 H 0.000000 -0.000000 0.000000 0.000001 -0.000061 0.000187 17 N -0.000000 0.000000 0.000000 -0.000040 -0.000210 0.000894 18 O -0.000000 0.000000 -0.000000 -0.000003 -0.000025 0.000008 19 O 0.000000 0.000000 -0.000000 -0.000001 -0.000054 0.000075 20 H -0.000000 -0.000000 -0.000000 -0.000001 0.000047 -0.000408 21 H -0.000001 0.000000 -0.000103 -0.000040 0.003778 -0.011253 22 H 0.000035 -0.000001 0.000522 0.004684 -0.007074 -0.031824 23 H 0.000049 -0.000012 0.005811 0.012224 0.039747 -0.167468 24 C 0.137596 0.016202 0.340407 1.404484 -5.577864 0.359508 25 C 0.047076 -0.601405 -0.290052 -2.559162 1.389004 1.538842 26 H -0.000931 0.007136 -0.066341 0.014802 -0.004027 -0.001034 27 H -0.000263 -0.000617 0.014706 -0.004988 0.007084 -0.070544 28 H 0.000436 -0.000471 -0.003723 -0.021537 0.365249 0.003126 29 H -0.003452 -0.007319 -0.142759 0.401353 0.059143 0.047616 30 H 0.406208 -0.045771 0.014811 0.000335 -0.001122 -0.000443 31 H 0.412382 -0.032983 -0.026348 0.008100 0.011212 -0.000748 32 H 0.411165 -0.033027 -0.033194 0.005534 0.015255 0.001374 33 O -0.001100 -0.000029 -0.010223 -0.082622 0.382736 -0.373273 34 H 0.000009 -0.000000 0.002192 -0.003385 0.012001 0.079082 35 H -0.000054 0.000000 0.001366 -0.005669 0.011139 0.016434 36 O 0.000001 0.000002 -0.009967 -0.006668 -0.010801 0.011942 37 H 0.000001 0.000000 0.000633 0.001259 0.003959 -0.007932 7 8 9 10 11 12 1 C 0.023210 -0.008334 0.001046 0.000572 0.000127 0.000002 2 O 0.009755 -0.001194 0.000095 0.000056 0.000008 -0.000000 3 C -0.221166 -0.208338 -0.063367 0.031555 0.005939 -0.000233 4 C 0.675267 0.061518 0.434382 -0.160600 0.007988 0.007246 5 C -2.084320 2.271514 0.070050 -0.335041 -0.560150 0.025619 6 C 1.550920 -3.722920 -2.092400 1.132055 0.950140 -0.069925 7 C 10.100227 -0.481857 -2.934080 1.760956 0.771667 -0.423754 8 C -0.481857 9.827596 2.468989 -0.267853 -1.398242 -0.532349 9 C -2.934080 2.468989 13.187353 -2.549126 -1.617850 -2.321835 10 C 1.760956 -0.267853 -2.549126 19.801798 -5.220827 -2.010166 11 C 0.771667 -1.398242 -1.617850 -5.220827 14.800477 0.952599 12 C -0.423754 -0.532349 -2.321835 -2.010166 0.952599 11.044539 13 C -0.410774 0.107074 -0.584990 -1.987713 -1.489367 0.269207 14 C -2.858907 0.228948 2.350742 -4.637897 -1.587007 -0.497279 15 H 0.001454 -0.024985 -0.095145 -0.005493 0.000834 0.029336 16 H 0.000441 0.005088 0.015741 -0.015240 0.002953 -0.108718 17 N 0.006833 0.011788 -0.037345 -0.016458 0.003456 0.089990 18 O 0.002619 0.001915 0.061878 0.074263 -0.001725 -0.483999 19 O 0.002480 -0.001358 0.053505 0.066916 0.210048 -0.473240 20 H -0.001052 0.002745 0.036387 0.008439 0.435499 -0.120509 21 H -0.013096 0.002983 -0.070444 0.460982 -0.072433 0.021340 22 H -0.072719 0.420261 -0.048273 0.007186 -0.005891 0.004071 23 H 0.369578 0.068994 0.090054 -0.024772 -0.055405 -0.002375 24 C 1.532138 -2.283872 -0.954156 0.387995 0.447573 -0.023666 25 C -1.348857 -0.255534 -0.249083 -0.006900 0.015845 -0.002373 26 H -0.001897 -0.000364 -0.000144 -0.000025 0.000005 -0.000001 27 H -0.026889 0.003221 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0.033401 34 H 0.000003 0.000029 -0.001658 -0.000354 0.000501 0.002053 35 H -0.000001 -0.000002 -0.000047 -0.000780 -0.001736 0.020432 36 O 0.000002 0.000006 -0.000060 -0.000799 0.001411 -0.056306 37 H -0.000002 -0.000001 -0.000012 0.000108 0.000104 0.005146 25 26 27 28 29 30 1 C 0.047076 -0.000931 -0.000263 0.000436 -0.003452 0.406208 2 O -0.601405 0.007136 -0.000617 -0.000471 -0.007319 -0.045771 3 C -0.290052 -0.066341 0.014706 -0.003723 -0.142759 0.014811 4 C -2.559162 0.014802 -0.004988 -0.021537 0.401353 0.000335 5 C 1.389004 -0.004027 0.007084 0.365249 0.059143 -0.001122 6 C 1.538842 -0.001034 -0.070544 0.003126 0.047616 -0.000443 7 C -1.348857 -0.001897 -0.026889 -0.001328 -0.001609 -0.000092 8 C -0.255534 -0.000364 0.003221 -0.034557 0.000163 -0.000017 9 C -0.249083 -0.000144 -0.006083 -0.005542 -0.000274 -0.000001 10 C -0.006900 -0.000025 0.000570 0.002878 0.000084 -0.000000 11 C 0.015845 0.000005 -0.000324 0.001176 0.000001 0.000000 12 C -0.002373 -0.000001 -0.000033 -0.000225 0.000000 -0.000000 13 C -0.010402 0.000002 -0.000035 -0.000134 -0.000008 0.000000 14 C -0.017593 -0.000000 -0.000593 -0.006676 -0.000073 -0.000000 15 H 0.000149 0.000000 0.000000 -0.000043 0.000000 0.000000 16 H 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 17 N 0.000019 0.000000 0.000000 0.000000 -0.000000 0.000000 18 O 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 O 0.000002 -0.000000 -0.000000 0.000000 -0.000000 0.000000 20 H -0.000006 -0.000000 0.000000 -0.000000 0.000000 0.000000 21 H -0.000440 0.000000 -0.000032 0.000011 -0.000000 0.000000 22 H -0.000490 -0.000000 0.000056 0.003820 0.000050 0.000000 23 H -0.027498 -0.000036 0.006482 -0.000218 0.000025 0.000000 24 C -2.301784 -0.044002 0.405177 0.037380 -0.012682 -0.000761 25 C 10.385557 0.447184 0.014198 -0.005963 0.005940 -0.002322 26 H 0.447184 0.550094 -0.006061 0.000103 -0.000326 -0.000041 27 H 0.014198 -0.006061 0.560580 -0.000479 0.000095 -0.000000 28 H -0.005963 0.000103 -0.000479 0.566532 -0.006178 -0.000001 29 H 0.005940 -0.000326 0.000095 -0.006178 0.549655 0.000267 30 H -0.002322 -0.000041 -0.000000 -0.000001 0.000267 0.531373 31 H 0.007511 0.000083 -0.000001 0.000031 -0.001163 -0.025457 32 H 0.013770 0.000079 -0.000001 0.000062 -0.001691 -0.025034 33 O 0.131016 0.000037 0.002819 -0.001302 0.000035 0.000000 34 H 0.000655 0.000001 -0.000035 -0.000043 -0.000001 -0.000000 35 H 0.011333 0.000000 0.000066 0.000014 -0.000000 0.000000 36 O -0.011663 -0.000004 -0.000064 0.000102 -0.000001 -0.000000 37 H 0.000054 0.000000 -0.000004 -0.000004 -0.000000 0.000000 31 32 33 34 35 36 1 C 0.412382 0.411165 -0.001100 0.000009 -0.000054 0.000001 2 O -0.032983 -0.033027 -0.000029 -0.000000 0.000000 0.000002 3 C -0.026348 -0.033194 -0.010223 0.002192 0.001366 -0.009967 4 C 0.008100 0.005534 -0.082622 -0.003385 -0.005669 -0.006668 5 C 0.011212 0.015255 0.382736 0.012001 0.011139 -0.010801 6 C -0.000748 0.001374 -0.373273 0.079082 0.016434 0.011942 7 C -0.000365 -0.000018 0.019052 0.066261 0.020030 -0.051465 8 C 0.000053 -0.000048 -0.033718 -0.074215 0.000155 0.039283 9 C -0.000012 0.000011 -0.191928 -0.112910 0.002686 0.223348 10 C -0.000004 -0.000000 -0.083099 0.072418 -0.018861 -0.078022 11 C -0.000000 0.000000 0.087900 0.026534 0.004527 0.012162 12 C 0.000000 0.000000 0.004457 0.002687 -0.004334 -0.003154 13 C 0.000000 -0.000000 -0.005509 -0.007028 -0.007403 -0.004098 14 C 0.000004 -0.000004 0.028144 -0.043887 -0.038616 -0.028934 15 H 0.000000 -0.000000 0.000117 -0.000019 0.000033 -0.000421 16 H 0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000008 17 N 0.000000 -0.000000 0.000020 -0.000002 0.000048 -0.000032 18 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000003 19 O 0.000000 -0.000000 -0.000000 0.000003 -0.000001 0.000002 20 H -0.000000 0.000000 -0.000014 0.000029 -0.000002 0.000006 21 H 0.000000 -0.000000 -0.001306 -0.001658 -0.000047 -0.000060 22 H 0.000000 -0.000000 -0.002904 -0.000354 -0.000780 -0.000799 23 H -0.000000 0.000000 -0.057894 0.000501 -0.001736 0.001411 24 C -0.002941 -0.004350 0.033401 0.002053 0.020432 -0.056306 25 C 0.007511 0.013770 0.131016 0.000655 0.011333 -0.011663 26 H 0.000083 0.000079 0.000037 0.000001 0.000000 -0.000004 27 H -0.000001 -0.000001 0.002819 -0.000035 0.000066 -0.000064 28 H 0.000031 0.000062 -0.001302 -0.000043 0.000014 0.000102 29 H -0.001163 -0.001691 0.000035 -0.000001 -0.000000 -0.000001 30 H -0.025457 -0.025034 0.000000 -0.000000 0.000000 -0.000000 31 H 0.546059 -0.044563 0.000006 -0.000000 0.000000 0.000000 32 H -0.044563 0.546096 -0.000001 0.000000 0.000000 -0.000001 33 O 0.000006 -0.000001 8.834609 0.217069 0.001887 -0.001171 34 H -0.000000 0.000000 0.217069 0.537180 0.000004 -0.000031 35 H 0.000000 0.000000 0.001887 0.000004 0.337514 0.257365 36 O 0.000000 -0.000001 -0.001171 -0.000031 0.257365 8.086645 37 H 0.000000 -0.000000 0.000045 -0.000003 -0.012925 0.282505 37 1 C 0.000001 2 O 0.000000 3 C 0.000633 4 C 0.001259 5 C 0.003959 6 C -0.007932 7 C -0.005479 8 C 0.000836 9 C 0.015272 10 C -0.009784 11 C 0.002110 12 C -0.000144 13 C 0.001385 14 C -0.002106 15 H -0.000112 16 H 0.000000 17 N 0.000003 18 O -0.000001 19 O -0.000002 20 H -0.000001 21 H -0.000012 22 H 0.000108 23 H 0.000104 24 C 0.005146 25 C 0.000054 26 H 0.000000 27 H -0.000004 28 H -0.000004 29 H -0.000000 30 H 0.000000 31 H 0.000000 32 H -0.000000 33 O 0.000045 34 H -0.000003 35 H -0.012925 36 O 0.282505 37 H 0.428160 Mulliken charges: 1 1 C -0.161239 2 O -0.481941 3 C 0.325402 4 C -0.051280 5 C -1.253235 6 C 1.024577 7 C 0.026838 8 C -0.193369 9 C 0.923450 10 C -0.380841 11 C -0.730347 12 C 0.627218 13 C -0.340919 14 C -0.357425 15 H 0.107683 16 H 0.135523 17 N -0.052934 18 O -0.258613 19 O -0.258257 20 H 0.136277 21 H 0.116791 22 H 0.099177 23 H 0.111162 24 C -0.050017 25 C -0.316629 26 H 0.105711 27 H 0.101992 28 H 0.107503 29 H 0.113108 30 H 0.148069 31 H 0.149142 32 H 0.148586 33 O -0.897258 34 H 0.224894 35 H 0.405395 36 O -0.651123 37 H 0.296929 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284557 2 O -0.481941 3 C 0.325402 4 C 0.061829 5 C -1.145732 6 C 1.024577 7 C 0.138000 8 C -0.094191 9 C 0.923450 10 C -0.264050 11 C -0.594070 12 C 0.627218 13 C -0.205396 14 C -0.249742 17 N -0.052934 18 O -0.258613 19 O -0.258257 24 C 0.051975 25 C -0.210918 33 O -0.672364 36 O 0.051201 Electronic spatial extent (au): = 10946.5345 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.4553 Y= -8.2864 Z= 0.5499 Tot= 12.5845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -209.0161 YY= -152.6001 ZZ= -132.5587 XY= 12.7909 XZ= 6.8120 YZ= 19.4000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2912 YY= 12.1249 ZZ= 32.1663 XY= 12.7909 XZ= 6.8120 YZ= 19.4000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -801.2086 YYY= -79.0182 ZZZ= 5.1467 XYY= 30.6593 XXY= -70.7924 XXZ= -60.8640 XZZ= 5.4368 YZZ= -10.4210 YYZ= 23.3316 XYZ= -46.9223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16351.8020 YYYY= -1322.5006 ZZZZ= -746.6589 XXXY= 445.1507 XXXZ= 336.0441 YYYX= 66.6974 YYYZ= 98.6528 ZZZX= 23.4829 ZZZY= 44.3817 XXYY= -2332.9409 XXZZ= -2215.8696 YYZZ= -317.4004 XXYZ= 30.5035 YYXZ= -8.4387 ZZXY= -16.5931 N-N= 1.527351570480D+03 E-N=-5.438690077777D+03 KE= 1.008405500327D+03 Unable to Open any file for archive entry. 1\1\GINC-EXP-3-34\FTS\RB3LYP\6-311+G(2d,p)\C15H16N1O5(1-)\DETERMAN\17- Apr-2025\0\\#N B3LYP/6-311+G(2d,p) opt(TS,NoEigenTest,calcFC) freq SCR F=(PCM,Solvent=Water)\\clay2\\-1,1\C,-7.077966171,-0.9223315199,-0.266 6909567\O,-6.356621855,0.0676572534,0.468436152\C,-5.0078857859,0.1499 305059,0.2955050973\C,-4.26808895,-0.6663967468,-0.5639727459\C,-2.891 1763148,-0.4991183861,-0.6595621489\C,-2.2131016156,0.4725819986,0.083 6900977\C,-0.7619059228,0.6651695015,0.0306143892\C,0.1297624143,-0.30 80932788,-0.3785592161\C,1.5522768624,-0.2184339919,-0.2877674457\C,2. 2424546686,0.9078727056,0.2406964685\C,3.6139032486,0.9434258911,0.314 0228005\C,4.3690449852,-0.1469404587,-0.1450552669\C,3.7247957577,-1.2 725169905,-0.6809782094\C,2.353178891,-1.2997795069,-0.748465656\H,1.8 612096571,-2.1715283114,-1.1639978949\H,4.3140931292,-2.1056113028,-1. 0360638098\N,5.7898728631,-0.1081904937,-0.0723621761\O,6.4428172678,- 1.083696001,-0.4872349358\O,6.3441881574,0.8993873395,0.4047645386\H,4 .1217591523,1.8079145078,0.7169813887\H,1.6838933464,1.7661033817,0.58 91777422\H,-0.2513794916,-1.1874168953,-0.8868358739\H,-0.4011056628,1 .4573004004,0.6690047245\C,-2.9808141352,1.2871929335,0.9319528549\C,- 4.35053979,1.1319504701,1.0439358472\H,-4.9305930976,1.7627629262,1.70 65386219\H,-2.4868806494,2.0553919653,1.5161752212\H,-2.345788205,-1.1 405809589,-1.3404121786\H,-4.7498818117,-1.4281946145,-1.1602570672\H, -8.1184101924,-0.8098970476,0.0279945358\H,-6.9841247881,-0.7600801771 ,-1.3430895003\H,-6.7339401699,-1.928312091,-0.0146043951\O,-0.8128352 182,2.3053050464,-1.4634290302\H,0.1077665087,2.2262839589,-1.74344839 98\H,-0.1244778437,-1.353425966,1.6749514238\O,-0.2125301326,-1.862846 3167,2.4985635642\H,0.6887608935,-2.1257597303,2.7194014391\\Version=E S64L-G16RevC.01\State=1-A\HF=-1012.4226697\RMSD=5.237e-09\RMSF=2.774e- 06\Dipole=-3.7434391,-3.1052796,0.9259372\Quadrupole=-32.4360637,14.67 45238,17.7615399,11.362459,4.587218,15.851778\PG=C01 [X(C15H16N1O5)]\\ @ The archive entry for this job was punched. BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 5 days 20 hours 27 minutes 44.4 seconds. Elapsed time: 0 days 4 hours 34 minutes 34.6 seconds. File lengths (MBytes): RWF= 1523 Int= 0 D2E= 0 Chk= 53 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 17 05:53:20 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: "e2_stable.chk" ----- clay2 ----- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-7.077966171,-0.9223315199,-0.2666909567 O,0,-6.356621855,0.0676572534,0.468436152 C,0,-5.0078857859,0.1499305059,0.2955050973 C,0,-4.26808895,-0.6663967468,-0.5639727459 C,0,-2.8911763148,-0.4991183861,-0.6595621489 C,0,-2.2131016156,0.4725819986,0.0836900977 C,0,-0.7619059228,0.6651695015,0.0306143892 C,0,0.1297624143,-0.3080932788,-0.3785592161 C,0,1.5522768624,-0.2184339919,-0.2877674457 C,0,2.2424546686,0.9078727056,0.2406964685 C,0,3.6139032486,0.9434258911,0.3140228005 C,0,4.3690449852,-0.1469404587,-0.1450552669 C,0,3.7247957577,-1.2725169905,-0.6809782094 C,0,2.353178891,-1.2997795069,-0.748465656 H,0,1.8612096571,-2.1715283114,-1.1639978949 H,0,4.3140931292,-2.1056113028,-1.0360638098 N,0,5.7898728631,-0.1081904937,-0.0723621761 O,0,6.4428172678,-1.083696001,-0.4872349358 O,0,6.3441881574,0.8993873395,0.4047645386 H,0,4.1217591523,1.8079145078,0.7169813887 H,0,1.6838933464,1.7661033817,0.5891777422 H,0,-0.2513794916,-1.1874168953,-0.8868358739 H,0,-0.4011056628,1.4573004004,0.6690047245 C,0,-2.9808141352,1.2871929335,0.9319528549 C,0,-4.35053979,1.1319504701,1.0439358472 H,0,-4.9305930976,1.7627629262,1.7065386219 H,0,-2.4868806494,2.0553919653,1.5161752212 H,0,-2.345788205,-1.1405809589,-1.3404121786 H,0,-4.7498818117,-1.4281946145,-1.1602570672 H,0,-8.1184101924,-0.8098970476,0.0279945358 H,0,-6.9841247881,-0.7600801771,-1.3430895003 H,0,-6.7339401699,-1.928312091,-0.0146043951 O,0,-0.8128352182,2.3053050464,-1.4634290302 H,0,0.1077665087,2.2262839589,-1.7434483998 H,0,-0.1244778437,-1.353425966,1.6749514238 O,0,-0.2125301326,-1.8628463167,2.4985635642 H,0,0.6887608935,-2.1257597303,2.7194014391 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4286 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3623 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3973 calculate D2E/DX2 analytically ! ! R7 R(3,25) 1.3988 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3903 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.0807 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3987 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4649 calculate D2E/DX2 analytically ! ! R13 R(6,24) 1.4045 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3819 calculate D2E/DX2 analytically ! ! R15 R(7,23) 1.0794 calculate D2E/DX2 analytically ! ! R16 R(7,33) 2.2192 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4282 calculate D2E/DX2 analytically ! ! R18 R(8,22) 1.0848 calculate D2E/DX2 analytically ! ! R19 R(8,35) 2.3182 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.4227 calculate D2E/DX2 analytically ! ! R21 R(9,14) 1.4223 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.3739 calculate D2E/DX2 analytically ! ! R23 R(10,21) 1.0817 calculate D2E/DX2 analytically ! ! R24 R(11,12) 1.4035 calculate D2E/DX2 analytically ! ! R25 R(11,20) 1.0806 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.4033 calculate D2E/DX2 analytically ! ! R27 R(12,17) 1.4232 calculate D2E/DX2 analytically ! ! R28 R(13,14) 1.3735 calculate D2E/DX2 analytically ! ! R29 R(13,16) 1.0805 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.245 calculate D2E/DX2 analytically ! ! R32 R(17,19) 1.245 calculate D2E/DX2 analytically ! ! R33 R(24,25) 1.383 calculate D2E/DX2 analytically ! ! R34 R(24,27) 1.0842 calculate D2E/DX2 analytically ! ! R35 R(25,26) 1.0832 calculate D2E/DX2 analytically ! ! R36 R(33,34) 0.9655 calculate D2E/DX2 analytically ! ! R37 R(35,36) 0.9724 calculate D2E/DX2 analytically ! ! R38 R(36,37) 0.9645 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.788 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 111.142 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 111.1196 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.5038 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.5112 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 109.6923 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.4541 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.5411 calculate D2E/DX2 analytically ! ! A9 A(2,3,25) 116.0879 calculate D2E/DX2 analytically ! ! A10 A(4,3,25) 119.3709 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.7585 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 121.0079 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 119.2335 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.8135 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 118.0845 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 120.099 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 123.5273 calculate D2E/DX2 analytically ! ! A18 A(5,6,24) 117.3154 calculate D2E/DX2 analytically ! ! A19 A(7,6,24) 119.1531 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 123.8722 calculate D2E/DX2 analytically ! ! A21 A(6,7,23) 113.9647 calculate D2E/DX2 analytically ! ! A22 A(6,7,33) 95.6714 calculate D2E/DX2 analytically ! ! A23 A(8,7,23) 118.4417 calculate D2E/DX2 analytically ! ! A24 A(8,7,33) 109.6321 calculate D2E/DX2 analytically ! ! A25 A(23,7,33) 82.1532 calculate D2E/DX2 analytically ! ! A26 A(7,8,9) 125.4237 calculate D2E/DX2 analytically ! ! A27 A(7,8,22) 118.8749 calculate D2E/DX2 analytically ! ! A28 A(7,8,35) 89.1137 calculate D2E/DX2 analytically ! ! A29 A(9,8,22) 115.5061 calculate D2E/DX2 analytically ! ! A30 A(9,8,35) 94.6591 calculate D2E/DX2 analytically ! ! A31 A(22,8,35) 90.6303 calculate D2E/DX2 analytically ! ! A32 A(8,9,10) 123.8123 calculate D2E/DX2 analytically ! ! A33 A(8,9,14) 119.5067 calculate D2E/DX2 analytically ! ! A34 A(10,9,14) 116.6806 calculate D2E/DX2 analytically ! ! A35 A(9,10,11) 121.6388 calculate D2E/DX2 analytically ! ! A36 A(9,10,21) 119.8206 calculate D2E/DX2 analytically ! ! A37 A(11,10,21) 118.5389 calculate D2E/DX2 analytically ! ! A38 A(10,11,12) 119.9684 calculate D2E/DX2 analytically ! ! A39 A(10,11,20) 120.6483 calculate D2E/DX2 analytically ! ! A40 A(12,11,20) 119.382 calculate D2E/DX2 analytically ! ! A41 A(11,12,13) 120.0689 calculate D2E/DX2 analytically ! ! A42 A(11,12,17) 119.9517 calculate D2E/DX2 analytically ! ! A43 A(13,12,17) 119.9787 calculate D2E/DX2 analytically ! ! A44 A(12,13,14) 119.5473 calculate D2E/DX2 analytically ! ! A45 A(12,13,16) 119.5758 calculate D2E/DX2 analytically ! ! A46 A(14,13,16) 120.8768 calculate D2E/DX2 analytically ! ! A47 A(9,14,13) 122.0933 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 118.6915 calculate D2E/DX2 analytically ! ! A49 A(13,14,15) 119.2151 calculate D2E/DX2 analytically ! ! A50 A(12,17,18) 119.0265 calculate D2E/DX2 analytically ! ! A51 A(12,17,19) 119.0832 calculate D2E/DX2 analytically ! ! A52 A(18,17,19) 121.8903 calculate D2E/DX2 analytically ! ! A53 A(6,24,25) 121.679 calculate D2E/DX2 analytically ! ! A54 A(6,24,27) 119.1702 calculate D2E/DX2 analytically ! ! A55 A(25,24,27) 119.1506 calculate D2E/DX2 analytically ! ! A56 A(3,25,24) 120.0593 calculate D2E/DX2 analytically ! ! A57 A(3,25,26) 118.9777 calculate D2E/DX2 analytically ! ! A58 A(24,25,26) 120.9629 calculate D2E/DX2 analytically ! ! A59 A(7,33,34) 96.4817 calculate D2E/DX2 analytically ! ! A60 A(35,36,37) 104.603 calculate D2E/DX2 analytically ! ! A61 L(8,35,36,1,-1) 180.7149 calculate D2E/DX2 analytically ! ! A62 L(8,35,36,1,-2) 175.1239 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) 179.6981 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.529 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 60.9284 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.4069 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,25) -179.7057 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.7527 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) 0.3656 calculate D2E/DX2 analytically ! ! D8 D(25,3,4,5) 0.3633 calculate D2E/DX2 analytically ! ! D9 D(25,3,4,29) -179.5184 calculate D2E/DX2 analytically ! ! D10 D(2,3,25,24) 179.9907 calculate D2E/DX2 analytically ! ! D11 D(2,3,25,26) -0.0326 calculate D2E/DX2 analytically ! ! D12 D(4,3,25,24) -0.1157 calculate D2E/DX2 analytically ! ! D13 D(4,3,25,26) 179.861 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.0977 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) -179.4733 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) 179.7861 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) 0.4104 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 178.8457 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,24) -0.4032 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) -1.791 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,24) 178.9601 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -22.0221 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,23) -179.8574 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,33) 96.2273 calculate D2E/DX2 analytically ! ! D25 D(24,6,7,8) 157.2137 calculate D2E/DX2 analytically ! ! D26 D(24,6,7,23) -0.6215 calculate D2E/DX2 analytically ! ! D27 D(24,6,7,33) -84.5369 calculate D2E/DX2 analytically ! ! D28 D(5,6,24,25) 0.6576 calculate D2E/DX2 analytically ! ! D29 D(5,6,24,27) -179.5285 calculate D2E/DX2 analytically ! ! D30 D(7,6,24,25) -178.6254 calculate D2E/DX2 analytically ! ! D31 D(7,6,24,27) 1.1884 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) -171.7586 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,22) 13.5605 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,35) -76.6705 calculate D2E/DX2 analytically ! ! D35 D(23,7,8,9) -14.842 calculate D2E/DX2 analytically ! ! D36 D(23,7,8,22) 170.4771 calculate D2E/DX2 analytically ! ! D37 D(23,7,8,35) 80.2461 calculate D2E/DX2 analytically ! ! D38 D(33,7,8,9) 76.7833 calculate D2E/DX2 analytically ! ! D39 D(33,7,8,22) -97.8976 calculate D2E/DX2 analytically ! ! D40 D(33,7,8,35) 171.8714 calculate D2E/DX2 analytically ! ! D41 D(6,7,33,34) -160.7032 calculate D2E/DX2 analytically ! ! D42 D(8,7,33,34) -31.6474 calculate D2E/DX2 analytically ! ! D43 D(23,7,33,34) 85.8221 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,10) -0.2569 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,14) 179.9742 calculate D2E/DX2 analytically ! ! D46 D(22,8,9,10) 174.5828 calculate D2E/DX2 analytically ! ! D47 D(22,8,9,14) -5.1862 calculate D2E/DX2 analytically ! ! D48 D(35,8,9,10) -92.4875 calculate D2E/DX2 analytically ! ! D49 D(35,8,9,14) 87.7436 calculate D2E/DX2 analytically ! ! D50 D(7,8,36,37) -138.2401 calculate D2E/DX2 analytically ! ! D51 D(9,8,36,37) -12.6545 calculate D2E/DX2 analytically ! ! D52 D(22,8,36,37) 102.8871 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,11) 179.6175 calculate D2E/DX2 analytically ! ! D54 D(8,9,10,21) -0.867 calculate D2E/DX2 analytically ! ! D55 D(14,9,10,11) -0.6076 calculate D2E/DX2 analytically ! ! D56 D(14,9,10,21) 178.9079 calculate D2E/DX2 analytically ! ! D57 D(8,9,14,13) -179.6991 calculate D2E/DX2 analytically ! ! D58 D(8,9,14,15) 0.2166 calculate D2E/DX2 analytically ! ! D59 D(10,9,14,13) 0.5158 calculate D2E/DX2 analytically ! ! D60 D(10,9,14,15) -179.5685 calculate D2E/DX2 analytically ! ! D61 D(9,10,11,12) 0.3105 calculate D2E/DX2 analytically ! ! D62 D(9,10,11,20) 179.9019 calculate D2E/DX2 analytically ! ! D63 D(21,10,11,12) -179.2111 calculate D2E/DX2 analytically ! ! D64 D(21,10,11,20) 0.3804 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) 0.1077 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,17) 179.8249 calculate D2E/DX2 analytically ! ! D67 D(20,11,12,13) -179.489 calculate D2E/DX2 analytically ! ! D68 D(20,11,12,17) 0.2282 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) -0.1992 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,16) 179.7299 calculate D2E/DX2 analytically ! ! D71 D(17,12,13,14) -179.9163 calculate D2E/DX2 analytically ! ! D72 D(17,12,13,16) 0.0128 calculate D2E/DX2 analytically ! ! D73 D(11,12,17,18) -179.8429 calculate D2E/DX2 analytically ! ! D74 D(11,12,17,19) 0.1989 calculate D2E/DX2 analytically ! ! D75 D(13,12,17,18) -0.1255 calculate D2E/DX2 analytically ! ! D76 D(13,12,17,19) 179.9164 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,9) -0.1258 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,15) 179.9589 calculate D2E/DX2 analytically ! ! D79 D(16,13,14,9) 179.946 calculate D2E/DX2 analytically ! ! D80 D(16,13,14,15) 0.0307 calculate D2E/DX2 analytically ! ! D81 D(6,24,25,3) -0.408 calculate D2E/DX2 analytically ! ! D82 D(6,24,25,26) 179.6158 calculate D2E/DX2 analytically ! ! D83 D(27,24,25,3) 179.7781 calculate D2E/DX2 analytically ! ! D84 D(27,24,25,26) -0.1981 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 -7.077966 -0.922332 -0.266691 2 8 0 -6.356622 0.067657 0.468436 3 6 0 -5.007886 0.149931 0.295505 4 6 0 -4.268089 -0.666397 -0.563973 5 6 0 -2.891176 -0.499118 -0.659562 6 6 0 -2.213102 0.472582 0.083690 7 6 0 -0.761906 0.665170 0.030614 8 6 0 0.129762 -0.308093 -0.378559 9 6 0 1.552277 -0.218434 -0.287767 10 6 0 2.242455 0.907873 0.240696 11 6 0 3.613903 0.943426 0.314023 12 6 0 4.369045 -0.146940 -0.145055 13 6 0 3.724796 -1.272517 -0.680978 14 6 0 2.353179 -1.299780 -0.748466 15 1 0 1.861210 -2.171528 -1.163998 16 1 0 4.314093 -2.105611 -1.036064 17 7 0 5.789873 -0.108190 -0.072362 18 8 0 6.442817 -1.083696 -0.487235 19 8 0 6.344188 0.899387 0.404765 20 1 0 4.121759 1.807915 0.716981 21 1 0 1.683893 1.766103 0.589178 22 1 0 -0.251379 -1.187417 -0.886836 23 1 0 -0.401106 1.457300 0.669005 24 6 0 -2.980814 1.287193 0.931953 25 6 0 -4.350540 1.131950 1.043936 26 1 0 -4.930593 1.762763 1.706539 27 1 0 -2.486881 2.055392 1.516175 28 1 0 -2.345788 -1.140581 -1.340412 29 1 0 -4.749882 -1.428195 -1.160257 30 1 0 -8.118410 -0.809897 0.027995 31 1 0 -6.984125 -0.760080 -1.343090 32 1 0 -6.733940 -1.928312 -0.014604 33 8 0 -0.812835 2.305305 -1.463429 34 1 0 0.107767 2.226284 -1.743448 35 1 0 -0.124478 -1.353426 1.674951 36 8 0 -0.212530 -1.862846 2.498564 37 1 0 0.688761 -2.125760 2.719401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428575 0.000000 3 C 2.398133 1.362264 0.000000 4 C 2.837127 2.442677 1.397280 0.000000 5 C 4.226425 3.688215 2.411198 1.390327 0.000000 6 C 5.073013 4.180999 2.821310 2.437153 1.398718 7 C 6.519292 5.643541 4.285322 3.797357 2.523034 8 C 7.234719 6.552234 5.201882 4.416317 3.039988 9 C 8.658927 7.950118 6.596335 5.844110 4.467806 10 C 9.511957 8.643029 7.290056 6.746332 5.398542 11 C 10.868963 10.010104 8.658246 8.092478 6.733859 12 C 11.473887 10.745341 9.391968 8.662875 7.286944 13 C 10.816373 10.234852 8.901494 8.016687 6.661058 14 C 9.450983 8.900077 7.574748 6.654051 5.305867 15 H 9.070530 8.672459 7.396201 6.339854 5.063258 16 H 11.479159 10.993215 9.682966 8.714818 7.391785 17 N 12.895033 12.159799 10.807106 10.085429 8.709664 18 O 13.523545 12.886604 11.543531 10.719307 9.353869 19 O 13.561849 12.728174 11.377311 10.770820 9.401094 20 H 11.569602 10.624817 9.288540 8.840397 7.509896 21 H 9.204910 8.218831 6.890440 6.532450 5.255649 22 H 6.859820 6.378555 5.080431 4.063208 2.737505 23 H 7.149730 6.118783 4.803243 4.580817 3.434111 24 C 4.806808 3.619143 2.409865 2.776938 2.394131 25 C 3.657413 2.342709 1.398791 2.413757 2.773451 26 H 3.964162 2.537684 2.144346 3.390420 3.856651 27 H 5.755303 4.474790 3.387667 3.861069 3.379765 28 H 4.857367 4.562736 3.380593 2.126723 1.082811 29 H 2.544471 2.733464 2.162473 1.080748 2.137443 30 H 1.087200 2.016926 3.266220 3.898204 5.281410 31 H 1.092596 2.088189 2.723717 2.827128 4.157829 32 H 1.092657 2.087963 2.719287 2.823944 4.150349 33 O 7.148544 6.282734 5.033680 4.645300 3.581968 34 H 7.983066 7.165223 5.885446 5.376511 4.194793 35 H 7.232345 6.504981 5.292507 4.759654 3.719464 36 O 7.460926 6.752638 5.648024 5.220936 4.359892 37 H 8.407558 7.714619 6.595894 6.122144 5.184526 6 7 8 9 10 6 C 0.000000 7 C 1.464881 0.000000 8 C 2.512397 1.381932 0.000000 9 C 3.846240 2.497512 1.428226 0.000000 10 C 4.479521 3.021460 2.515059 1.422739 0.000000 11 C 5.850533 4.393797 3.766325 2.441797 1.373868 12 C 6.615194 5.197792 4.248766 2.821287 2.404958 13 C 6.236082 4.938774 3.734412 2.446537 2.793012 14 C 4.968367 3.764538 2.462489 1.422320 2.421658 15 H 5.014784 4.044093 2.662182 2.162821 3.406057 16 H 7.106701 5.880544 4.601305 3.427684 3.873356 17 N 8.025537 6.598068 5.671910 4.244499 3.703318 18 O 8.813222 7.432007 6.361449 4.970498 4.705239 19 O 8.573941 7.119791 6.378926 4.969058 4.105022 20 H 6.504970 5.062327 4.649058 3.423134 2.137454 21 H 4.137062 2.739705 2.766610 2.173648 1.081661 22 H 2.746975 2.129420 1.084815 2.133304 3.446850 23 H 2.143733 1.079440 2.120336 2.745761 2.733812 24 C 1.404465 2.474445 3.733372 4.929862 5.282448 25 C 2.434231 3.758058 4.916333 6.200017 6.645523 26 H 3.418035 4.625082 5.851775 7.066116 7.371034 27 H 2.152268 2.667423 4.002862 4.973860 5.030930 28 H 2.155915 2.765706 2.783262 4.141658 5.267641 29 H 3.405233 4.658787 5.067209 6.476261 7.504176 30 H 6.043221 7.502932 8.273418 9.693901 10.504451 31 H 5.130089 6.529503 7.193191 8.618424 9.508954 32 H 5.119759 6.511020 7.061727 8.465205 9.417260 33 O 2.777264 2.219190 2.982496 3.653107 3.767182 34 H 3.435161 2.518076 2.878624 3.190966 3.198739 35 H 3.198244 2.680464 2.318246 2.819925 3.573923 36 O 3.910003 3.575395 3.288200 3.685414 4.336104 37 H 4.703101 4.138030 3.635072 3.664235 4.214365 11 12 13 14 15 11 C 0.000000 12 C 1.403528 0.000000 13 C 2.431610 1.403279 0.000000 14 C 2.783932 2.399345 1.373547 0.000000 15 H 3.867741 3.380301 2.124731 1.083811 0.000000 16 H 3.407290 2.152512 1.080464 2.139454 2.457102 17 N 2.447455 1.423214 2.447573 3.699712 4.569839 18 O 3.571273 2.301115 2.731452 4.103666 4.757364 19 O 2.732147 2.301802 3.571725 4.700471 5.655850 20 H 1.080571 2.150748 3.406014 3.864346 4.948144 21 H 2.115998 3.377702 3.874505 3.411286 4.313932 22 H 4.574163 4.793866 3.982410 2.610651 2.346983 23 H 4.063296 5.098100 5.128101 4.146902 4.652566 24 C 6.632519 7.565521 7.356553 6.161795 6.308800 25 C 8.000042 8.892717 8.600456 7.352949 7.373858 26 H 8.695909 9.672571 9.477812 8.274028 8.357464 27 H 6.316740 7.390106 7.381557 6.309671 6.629938 28 H 6.526727 6.892400 6.107721 4.738780 4.335067 29 H 8.817652 9.264290 8.489647 7.116146 6.652751 30 H 11.866050 12.506238 11.873424 10.511758 10.142371 31 H 10.861222 11.432659 10.741600 9.371771 8.959029 32 H 10.743963 11.245736 10.500442 9.138344 8.675071 33 O 4.960853 5.882474 5.831221 4.850923 5.223238 34 H 4.262852 5.132792 5.143282 4.297091 4.769809 35 H 4.593816 4.995976 4.513741 3.466210 3.559758 36 O 5.223885 5.560925 5.095146 4.176494 4.220194 37 H 4.874649 5.066096 4.637684 3.934289 4.056787 16 17 18 19 20 16 H 0.000000 17 N 2.663895 0.000000 18 O 2.424250 1.245017 0.000000 19 O 3.902216 1.245042 2.176697 0.000000 20 H 4.292534 2.660287 3.898571 2.421176 0.000000 21 H 4.954749 4.561763 5.650432 4.743791 2.441572 22 H 4.659280 6.190705 6.706915 7.037364 5.537922 23 H 6.150992 6.428733 7.391403 6.773483 4.536688 24 C 8.282505 8.937600 9.820389 9.347940 7.124880 25 C 9.480721 10.276772 11.124304 10.716335 8.505509 26 H 10.389919 11.026937 11.927675 11.382474 9.106390 27 H 8.371447 8.701103 9.675073 8.975486 6.661387 28 H 6.736314 8.298359 8.830104 9.095208 7.399707 29 H 9.090102 10.677657 11.218206 11.443134 9.628211 30 H 12.545048 13.926335 14.572912 14.568128 12.535924 31 H 11.382199 12.853588 13.458083 13.544473 11.583572 32 H 11.096569 12.655515 13.212255 13.386904 11.503948 33 O 6.776741 7.166295 8.067390 7.529259 5.417731 34 H 6.079383 6.366210 7.257197 6.728182 4.726615 35 H 5.255121 6.291523 6.919333 6.966504 5.379806 36 O 5.748290 6.761458 7.335920 7.416501 5.952695 37 H 5.219862 6.155150 6.669151 6.818571 5.591865 21 22 23 24 25 21 H 0.000000 22 H 3.827163 0.000000 23 H 2.109254 3.072066 0.000000 24 C 4.701739 4.108710 2.598649 0.000000 25 C 6.084681 5.090232 3.980509 1.383036 0.000000 26 H 6.708199 6.109353 4.656827 2.151229 1.083249 27 H 4.282332 4.613864 2.329349 1.084166 2.132834 28 H 5.330147 2.143472 3.816875 3.385408 3.855975 29 H 7.393073 4.513231 5.530292 3.857496 3.401806 30 H 10.150658 7.929036 8.068945 5.622261 4.358871 31 H 9.233082 6.761704 7.231973 5.039210 4.026592 32 H 9.212664 6.582804 7.213493 5.032037 4.020735 33 O 3.276826 3.584243 2.331503 3.387409 4.492103 34 H 2.852558 3.537814 2.582676 4.192731 5.370621 35 H 3.765710 2.570295 2.998105 3.960249 4.943165 36 O 4.517904 3.452339 3.795553 4.476652 5.311109 37 H 4.546948 3.843085 4.269690 5.320620 6.230121 26 27 28 29 30 26 H 0.000000 27 H 2.468522 0.000000 28 H 4.939082 4.288851 0.000000 29 H 4.293412 4.941643 2.427930 0.000000 30 H 4.426993 6.491432 5.941806 3.625082 0.000000 31 H 4.458919 6.027228 4.653918 2.339155 1.780156 32 H 4.454035 6.020855 4.651254 2.345021 1.780288 33 O 5.224842 3.426795 3.773488 5.434268 8.080857 34 H 6.123915 4.169718 4.185469 6.106724 8.945747 35 H 5.728034 4.150445 3.751259 5.425713 8.179905 36 O 6.002705 4.635768 4.450864 5.844951 8.349572 37 H 6.908230 5.386509 5.163444 6.716932 9.302765 31 32 33 34 35 31 H 0.000000 32 H 1.786682 0.000000 33 O 6.891726 7.421731 0.000000 34 H 7.705425 8.188927 0.965486 0.000000 35 H 7.517672 6.846173 4.869248 4.955171 0.000000 36 O 7.863135 6.989212 5.781975 5.900698 0.972419 37 H 8.788748 7.912665 6.275763 6.260580 1.532558 36 37 36 O 0.000000 37 H 0.964478 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989517 -0.906257 -0.666194 2 8 0 -6.300117 -0.068747 0.263393 3 6 0 -4.948935 0.057772 0.144803 4 6 0 -4.177254 -0.571781 -0.835280 5 6 0 -2.800966 -0.376390 -0.860983 6 6 0 -2.154753 0.441208 0.071944 7 6 0 -0.705587 0.653989 0.094742 8 6 0 0.209363 -0.214443 -0.469553 9 6 0 1.627879 -0.130513 -0.326036 10 6 0 2.289132 0.880088 0.426039 11 6 0 3.657789 0.913784 0.540729 12 6 0 4.439125 -0.061293 -0.098512 13 6 0 3.823951 -1.069318 -0.856562 14 6 0 2.454868 -1.095998 -0.963942 15 1 0 1.985426 -1.876550 -1.551317 16 1 0 4.433361 -1.813381 -1.348896 17 7 0 5.857112 -0.023875 0.017463 18 8 0 6.533599 -0.895653 -0.559109 19 8 0 6.385471 0.878765 0.692893 20 1 0 4.143516 1.689769 1.114795 21 1 0 1.710247 1.650374 0.917507 22 1 0 -0.146968 -0.983619 -1.146472 23 1 0 -0.371464 1.312471 0.882113 24 6 0 -2.954046 1.070965 1.039962 25 6 0 -4.323714 0.884312 1.084242 26 1 0 -4.928366 1.371016 1.839850 27 1 0 -2.485205 1.717586 1.773095 28 1 0 -2.230378 -0.870375 -1.637442 29 1 0 -4.633762 -1.209696 -1.578705 30 1 0 -8.038208 -0.862124 -0.382813 31 1 0 -6.872263 -0.539897 -1.688837 32 1 0 -6.637355 -1.938631 -0.602285 33 8 0 -0.744065 2.549450 -1.058752 34 1 0 0.184004 2.534177 -1.324492 35 1 0 -0.079054 -1.636204 1.338672 36 8 0 -0.179537 -2.294795 2.047022 37 1 0 0.719858 -2.586692 2.237028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9000118 0.0964202 0.0938815 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.3515704796 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.10D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 7.35D-07 NBFU= 659 Initial guess from the checkpoint file: "e2_stable.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= 26874147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 344. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1959 874. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 344. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1015 668. Error on total polarization charges = 0.02511 SCF Done: E(RB3LYP) = -1012.42266966 A.U. after 1 cycles NFock= 1 Conv=0.66D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 659 NBasis= 663 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 659 NOA= 77 NOB= 77 NVA= 582 NVB= 582 **** Warning!!: The largest alpha MO coefficient is 0.18119478D+03 **** Warning!!: The smallest alpha delta epsilon is 0.87585296D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.48D-14 1.00D-09 XBig12= 1.94D+03 3.90D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.48D-14 1.00D-09 XBig12= 3.04D+02 3.66D+00. 111 vectors produced by pass 2 Test12= 4.48D-14 1.00D-09 XBig12= 3.44D+00 2.80D-01. 111 vectors produced by pass 3 Test12= 4.48D-14 1.00D-09 XBig12= 2.70D-02 1.26D-02. 111 vectors produced by pass 4 Test12= 4.48D-14 1.00D-09 XBig12= 1.08D-04 7.22D-04. 109 vectors produced by pass 5 Test12= 4.48D-14 1.00D-09 XBig12= 1.90D-07 4.24D-05. 50 vectors produced by pass 6 Test12= 4.48D-14 1.00D-09 XBig12= 2.79D-10 2.43D-06. 3 vectors produced by pass 7 Test12= 4.48D-14 1.00D-09 XBig12= 4.06D-13 6.02D-08. 2 vectors produced by pass 8 Test12= 4.48D-14 1.00D-09 XBig12= 6.31D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 719 with 114 vectors. Isotropic polarizability for W= 0.000000 487.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16331 -19.14734 -19.14731 -19.12533 -19.02901 Alpha occ. eigenvalues -- -14.54113 -10.24130 -10.22219 -10.22175 -10.20126 Alpha occ. eigenvalues -- -10.20114 -10.19204 -10.19149 -10.18163 -10.18089 Alpha occ. eigenvalues -- -10.18067 -10.18039 -10.17926 -10.17743 -10.17480 Alpha occ. eigenvalues -- -10.16035 -1.21456 -1.07521 -1.03883 -1.01096 Alpha occ. eigenvalues -- -0.88611 -0.87180 -0.86157 -0.82421 -0.78946 Alpha occ. eigenvalues -- -0.76578 -0.75980 -0.74962 -0.71316 -0.67862 Alpha occ. eigenvalues -- -0.63316 -0.62352 -0.61086 -0.58891 -0.56472 Alpha occ. eigenvalues -- -0.55664 -0.54086 -0.53038 -0.52752 -0.51783 Alpha occ. eigenvalues -- -0.50788 -0.48787 -0.47660 -0.47447 -0.45970 Alpha occ. eigenvalues -- -0.45368 -0.44811 -0.43737 -0.43303 -0.42162 Alpha occ. eigenvalues -- -0.40195 -0.39827 -0.39428 -0.38901 -0.38669 Alpha occ. eigenvalues -- -0.37015 -0.36427 -0.35969 -0.34851 -0.34122 Alpha occ. eigenvalues -- -0.33427 -0.31943 -0.31820 -0.31434 -0.31308 Alpha occ. eigenvalues -- -0.29159 -0.27452 -0.26921 -0.26528 -0.22222 Alpha occ. eigenvalues -- -0.21979 -0.18816 Alpha virt. eigenvalues -- -0.10057 -0.04265 -0.02262 -0.01951 -0.00068 Alpha virt. eigenvalues -- 0.00674 0.00988 0.01684 0.02243 0.02618 Alpha virt. eigenvalues -- 0.02959 0.03652 0.03993 0.04229 0.04488 Alpha virt. eigenvalues -- 0.04794 0.05535 0.06296 0.06333 0.07136 Alpha virt. eigenvalues -- 0.07533 0.08077 0.08522 0.08698 0.08893 Alpha virt. eigenvalues -- 0.09479 0.09725 0.10614 0.11168 0.11665 Alpha virt. eigenvalues -- 0.12106 0.12357 0.12640 0.12861 0.13250 Alpha virt. eigenvalues -- 0.13735 0.14083 0.14288 0.14457 0.14694 Alpha virt. eigenvalues -- 0.14915 0.15254 0.15295 0.15962 0.16158 Alpha virt. eigenvalues -- 0.16607 0.16731 0.17019 0.17586 0.17820 Alpha virt. eigenvalues -- 0.18008 0.18383 0.18778 0.19137 0.19479 Alpha virt. eigenvalues -- 0.19620 0.19762 0.19952 0.20210 0.20628 Alpha virt. eigenvalues -- 0.20889 0.21061 0.21407 0.21682 0.21946 Alpha virt. eigenvalues -- 0.21981 0.22456 0.22715 0.22735 0.23505 Alpha virt. eigenvalues -- 0.23775 0.23828 0.24080 0.24361 0.24935 Alpha virt. eigenvalues -- 0.25245 0.25821 0.26366 0.26519 0.26803 Alpha virt. eigenvalues -- 0.27416 0.27615 0.27951 0.28132 0.28640 Alpha virt. eigenvalues -- 0.28747 0.29015 0.29525 0.29770 0.29871 Alpha virt. eigenvalues -- 0.30426 0.30872 0.30979 0.31477 0.31816 Alpha virt. eigenvalues -- 0.32295 0.32608 0.33218 0.33528 0.34005 Alpha virt. eigenvalues -- 0.34352 0.34869 0.35542 0.35998 0.36952 Alpha virt. eigenvalues -- 0.37074 0.38046 0.38242 0.38559 0.39820 Alpha virt. eigenvalues -- 0.40463 0.40763 0.42081 0.42887 0.43326 Alpha virt. eigenvalues -- 0.43608 0.44014 0.44611 0.45370 0.47508 Alpha virt. eigenvalues -- 0.48452 0.48668 0.49145 0.50346 0.50548 Alpha virt. eigenvalues -- 0.51093 0.51347 0.51694 0.52065 0.52728 Alpha virt. eigenvalues -- 0.52874 0.53464 0.53953 0.54071 0.55210 Alpha virt. eigenvalues -- 0.55604 0.56305 0.56915 0.57212 0.57989 Alpha virt. eigenvalues -- 0.58226 0.59493 0.59859 0.60087 0.60916 Alpha virt. eigenvalues -- 0.61165 0.61756 0.61865 0.62244 0.62509 Alpha virt. eigenvalues -- 0.63388 0.63597 0.64296 0.64588 0.65379 Alpha virt. eigenvalues -- 0.65416 0.65692 0.66631 0.66821 0.67282 Alpha virt. eigenvalues -- 0.67871 0.68490 0.69374 0.69614 0.70146 Alpha virt. eigenvalues -- 0.70628 0.70893 0.71364 0.71714 0.72635 Alpha virt. eigenvalues -- 0.72937 0.73777 0.74277 0.74437 0.75324 Alpha virt. eigenvalues -- 0.75663 0.76257 0.76967 0.77194 0.78089 Alpha virt. eigenvalues -- 0.78396 0.78763 0.79915 0.80179 0.81103 Alpha virt. eigenvalues -- 0.82146 0.82568 0.82730 0.83166 0.83442 Alpha virt. eigenvalues -- 0.84001 0.84203 0.84588 0.85257 0.85921 Alpha virt. eigenvalues -- 0.86200 0.86710 0.87156 0.87498 0.88466 Alpha virt. eigenvalues -- 0.89032 0.89671 0.91025 0.91656 0.92118 Alpha virt. eigenvalues -- 0.92992 0.93765 0.95886 0.97053 0.97853 Alpha virt. eigenvalues -- 0.99783 1.00937 1.01162 1.01842 1.02587 Alpha virt. eigenvalues -- 1.03213 1.03826 1.04446 1.05245 1.05555 Alpha virt. eigenvalues -- 1.06247 1.07445 1.07852 1.08402 1.08931 Alpha virt. eigenvalues -- 1.09633 1.11567 1.12003 1.12450 1.13030 Alpha virt. eigenvalues -- 1.14513 1.15343 1.15471 1.15969 1.16493 Alpha virt. eigenvalues -- 1.16953 1.17288 1.18309 1.19235 1.19627 Alpha virt. eigenvalues -- 1.19934 1.20792 1.21058 1.21575 1.22232 Alpha virt. eigenvalues -- 1.22824 1.23367 1.23677 1.24227 1.25265 Alpha virt. eigenvalues -- 1.26402 1.27210 1.28085 1.28515 1.29194 Alpha virt. eigenvalues -- 1.30164 1.30854 1.31563 1.32871 1.33194 Alpha virt. eigenvalues -- 1.33475 1.34173 1.34833 1.35298 1.36000 Alpha virt. eigenvalues -- 1.36613 1.37486 1.38055 1.38881 1.39912 Alpha virt. eigenvalues -- 1.41004 1.42370 1.42491 1.43462 1.44555 Alpha virt. eigenvalues -- 1.45388 1.45673 1.47838 1.50374 1.51942 Alpha virt. eigenvalues -- 1.52501 1.53391 1.54241 1.54929 1.55722 Alpha virt. eigenvalues -- 1.55883 1.56622 1.59633 1.60243 1.61813 Alpha virt. eigenvalues -- 1.62827 1.63332 1.64944 1.65488 1.66246 Alpha virt. eigenvalues -- 1.67870 1.69143 1.69391 1.71564 1.72242 Alpha virt. eigenvalues -- 1.73130 1.73938 1.74313 1.75463 1.75601 Alpha virt. eigenvalues -- 1.76294 1.76914 1.77903 1.78348 1.78490 Alpha virt. eigenvalues -- 1.79643 1.82201 1.82925 1.83142 1.84246 Alpha virt. eigenvalues -- 1.84614 1.86827 1.88676 1.88831 1.89566 Alpha virt. eigenvalues -- 1.90749 1.91160 1.91765 1.93711 1.94465 Alpha virt. eigenvalues -- 1.94928 1.98091 1.98770 2.00706 2.02710 Alpha virt. eigenvalues -- 2.03259 2.05304 2.05879 2.06524 2.13001 Alpha virt. eigenvalues -- 2.14095 2.17119 2.17881 2.18821 2.20067 Alpha virt. eigenvalues -- 2.20136 2.22649 2.23365 2.25140 2.25857 Alpha virt. eigenvalues -- 2.26331 2.27814 2.31371 2.33233 2.34182 Alpha virt. eigenvalues -- 2.35874 2.36882 2.38474 2.39523 2.41217 Alpha virt. eigenvalues -- 2.41364 2.48045 2.49656 2.50345 2.52766 Alpha virt. eigenvalues -- 2.53393 2.55066 2.58989 2.59431 2.60094 Alpha virt. eigenvalues -- 2.62686 2.63258 2.63734 2.64130 2.66523 Alpha virt. eigenvalues -- 2.67605 2.69099 2.69691 2.70221 2.72543 Alpha virt. eigenvalues -- 2.72711 2.75655 2.77022 2.78199 2.78914 Alpha virt. eigenvalues -- 2.79545 2.80146 2.82324 2.82800 2.83811 Alpha virt. eigenvalues -- 2.84249 2.84788 2.85637 2.85948 2.87329 Alpha virt. eigenvalues -- 2.88506 2.89332 2.91458 2.91617 2.94966 Alpha virt. eigenvalues -- 2.96986 3.00153 3.00702 3.04006 3.04261 Alpha virt. eigenvalues -- 3.05173 3.06486 3.07945 3.09211 3.09635 Alpha virt. eigenvalues -- 3.10740 3.11230 3.11495 3.13234 3.14184 Alpha virt. eigenvalues -- 3.14284 3.15222 3.15694 3.16355 3.17250 Alpha virt. eigenvalues -- 3.20525 3.21584 3.22307 3.23016 3.26519 Alpha virt. eigenvalues -- 3.27935 3.29202 3.29950 3.30792 3.31773 Alpha virt. eigenvalues -- 3.32101 3.33623 3.34649 3.35814 3.36295 Alpha virt. eigenvalues -- 3.37347 3.37855 3.38804 3.39063 3.40343 Alpha virt. eigenvalues -- 3.42178 3.42711 3.44458 3.46206 3.47113 Alpha virt. eigenvalues -- 3.47404 3.49999 3.50187 3.51049 3.53437 Alpha virt. eigenvalues -- 3.54404 3.55936 3.57051 3.57440 3.57810 Alpha virt. eigenvalues -- 3.59049 3.59518 3.60119 3.60218 3.60891 Alpha virt. eigenvalues -- 3.61526 3.61897 3.63346 3.64353 3.65730 Alpha virt. eigenvalues -- 3.66252 3.67003 3.68980 3.70759 3.71946 Alpha virt. eigenvalues -- 3.73141 3.73603 3.74144 3.76192 3.76537 Alpha virt. eigenvalues -- 3.78220 3.79819 3.80136 3.81101 3.81968 Alpha virt. eigenvalues -- 3.82787 3.83314 3.84395 3.88450 3.88913 Alpha virt. eigenvalues -- 3.91590 3.93244 3.94112 3.95167 3.96894 Alpha virt. eigenvalues -- 3.97425 3.98636 4.01109 4.01779 4.02815 Alpha virt. eigenvalues -- 4.07574 4.10636 4.12557 4.12913 4.14862 Alpha virt. eigenvalues -- 4.17454 4.17638 4.22216 4.23546 4.25052 Alpha virt. eigenvalues -- 4.30672 4.35878 4.41406 4.48851 4.55972 Alpha virt. eigenvalues -- 4.57128 4.62532 4.67300 4.70287 4.77408 Alpha virt. eigenvalues -- 4.78526 4.82125 4.84900 4.86202 4.90604 Alpha virt. eigenvalues -- 4.96510 5.01534 5.02647 5.03518 5.06155 Alpha virt. eigenvalues -- 5.07907 5.12154 5.12452 5.21361 5.22608 Alpha virt. eigenvalues -- 5.27175 5.28900 5.40860 5.49297 5.51282 Alpha virt. eigenvalues -- 5.55083 5.73406 5.85546 5.89230 6.00748 Alpha virt. eigenvalues -- 6.30818 6.73618 6.75103 6.78571 6.80960 Alpha virt. eigenvalues -- 6.82018 6.85500 6.90439 6.92561 6.92650 Alpha virt. eigenvalues -- 6.93098 6.95432 6.96490 6.97808 7.02026 Alpha virt. eigenvalues -- 7.03041 7.03759 7.05640 7.07766 7.14235 Alpha virt. eigenvalues -- 7.16967 7.19356 7.27358 7.30288 7.44423 Alpha virt. eigenvalues -- 7.51567 23.70531 23.74754 23.94158 23.97400 Alpha virt. eigenvalues -- 23.99906 24.03941 24.05941 24.06705 24.08058 Alpha virt. eigenvalues -- 24.10990 24.15049 24.16179 24.18303 24.21041 Alpha virt. eigenvalues -- 24.22300 35.56522 49.90981 49.95479 50.01557 Alpha virt. eigenvalues -- 50.04480 50.06914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900012 0.210800 -0.083786 -0.085892 -0.181320 -0.024117 2 O 0.210800 8.471961 0.380830 0.216016 -0.075520 -0.032553 3 C -0.083786 0.380830 7.109125 0.526232 -0.241732 -1.331441 4 C -0.085892 0.216016 0.526232 9.104469 -2.592812 -1.554744 5 C -0.181320 -0.075520 -0.241732 -2.592812 16.295911 -2.524234 6 C -0.024117 -0.032553 -1.331441 -1.554744 -2.524234 13.358137 7 C 0.023210 0.009755 -0.221166 0.675267 -2.084320 1.550921 8 C -0.008334 -0.001194 -0.208338 0.061518 2.271514 -3.722921 9 C 0.001046 0.000095 -0.063367 0.434382 0.070050 -2.092400 10 C 0.000572 0.000056 0.031555 -0.160600 -0.335041 1.132055 11 C 0.000127 0.000008 0.005939 0.007988 -0.560150 0.950141 12 C 0.000002 -0.000000 -0.000233 0.007246 0.025619 -0.069925 13 C 0.000016 0.000001 0.001184 0.034898 0.015948 -0.248153 14 C -0.000251 -0.000019 -0.027875 0.208954 0.469276 -1.805506 15 H -0.000001 0.000000 -0.000067 -0.000301 0.000931 -0.003999 16 H 0.000000 -0.000000 0.000000 0.000001 -0.000061 0.000187 17 N -0.000000 0.000000 0.000000 -0.000040 -0.000210 0.000894 18 O -0.000000 0.000000 -0.000000 -0.000003 -0.000025 0.000008 19 O 0.000000 0.000000 -0.000000 -0.000001 -0.000054 0.000075 20 H -0.000000 -0.000000 -0.000000 -0.000001 0.000047 -0.000408 21 H -0.000001 0.000000 -0.000103 -0.000040 0.003778 -0.011253 22 H 0.000035 -0.000001 0.000522 0.004684 -0.007074 -0.031824 23 H 0.000049 -0.000012 0.005811 0.012224 0.039747 -0.167468 24 C 0.137597 0.016202 0.340406 1.404484 -5.577865 0.359508 25 C 0.047076 -0.601405 -0.290052 -2.559162 1.389004 1.538842 26 H -0.000931 0.007136 -0.066341 0.014802 -0.004027 -0.001034 27 H -0.000263 -0.000617 0.014706 -0.004988 0.007084 -0.070544 28 H 0.000436 -0.000471 -0.003723 -0.021537 0.365249 0.003126 29 H -0.003452 -0.007319 -0.142759 0.401353 0.059143 0.047616 30 H 0.406208 -0.045771 0.014811 0.000335 -0.001122 -0.000443 31 H 0.412382 -0.032983 -0.026348 0.008100 0.011212 -0.000748 32 H 0.411165 -0.033027 -0.033194 0.005534 0.015255 0.001374 33 O -0.001100 -0.000029 -0.010223 -0.082622 0.382736 -0.373274 34 H 0.000009 -0.000000 0.002192 -0.003385 0.012001 0.079082 35 H -0.000054 0.000000 0.001366 -0.005669 0.011139 0.016434 36 O 0.000001 0.000002 -0.009967 -0.006668 -0.010801 0.011942 37 H 0.000001 0.000000 0.000633 0.001259 0.003959 -0.007932 7 8 9 10 11 12 1 C 0.023210 -0.008334 0.001046 0.000572 0.000127 0.000002 2 O 0.009755 -0.001194 0.000095 0.000056 0.000008 -0.000000 3 C -0.221166 -0.208338 -0.063367 0.031555 0.005939 -0.000233 4 C 0.675267 0.061518 0.434382 -0.160600 0.007988 0.007246 5 C -2.084320 2.271514 0.070050 -0.335041 -0.560150 0.025619 6 C 1.550921 -3.722921 -2.092400 1.132055 0.950141 -0.069925 7 C 10.100228 -0.481858 -2.934080 1.760956 0.771667 -0.423754 8 C -0.481858 9.827596 2.468989 -0.267853 -1.398242 -0.532349 9 C -2.934080 2.468989 13.187353 -2.549126 -1.617850 -2.321835 10 C 1.760956 -0.267853 -2.549126 19.801799 -5.220828 -2.010166 11 C 0.771667 -1.398242 -1.617850 -5.220828 14.800478 0.952599 12 C -0.423754 -0.532349 -2.321835 -2.010166 0.952599 11.044539 13 C -0.410774 0.107074 -0.584990 -1.987714 -1.489367 0.269207 14 C -2.858908 0.228948 2.350742 -4.637897 -1.587007 -0.497279 15 H 0.001454 -0.024985 -0.095145 -0.005493 0.000834 0.029336 16 H 0.000441 0.005088 0.015741 -0.015240 0.002953 -0.108718 17 N 0.006833 0.011788 -0.037345 -0.016458 0.003456 0.089990 18 O 0.002619 0.001915 0.061878 0.074263 -0.001725 -0.483999 19 O 0.002480 -0.001358 0.053505 0.066916 0.210048 -0.473240 20 H -0.001052 0.002745 0.036387 0.008439 0.435499 -0.120509 21 H -0.013096 0.002983 -0.070444 0.460982 -0.072433 0.021340 22 H -0.072719 0.420261 -0.048273 0.007186 -0.005891 0.004071 23 H 0.369578 0.068994 0.090054 -0.024772 -0.055405 -0.002375 24 C 1.532139 -2.283872 -0.954156 0.387995 0.447573 -0.023666 25 C -1.348858 -0.255534 -0.249083 -0.006900 0.015845 -0.002373 26 H -0.001897 -0.000364 -0.000144 -0.000025 0.000005 -0.000001 27 H -0.026889 0.003221 -0.006083 0.000570 -0.000324 -0.000033 28 H -0.001328 -0.034557 -0.005542 0.002878 0.001176 -0.000225 29 H -0.001609 0.000163 -0.000274 0.000084 0.000001 0.000000 30 H -0.000092 -0.000017 -0.000001 -0.000000 0.000000 -0.000000 31 H -0.000365 0.000053 -0.000012 -0.000004 -0.000000 0.000000 32 H -0.000018 -0.000048 0.000011 -0.000000 0.000000 0.000000 33 O 0.019052 -0.033718 -0.191928 -0.083099 0.087900 0.004457 34 H 0.066261 -0.074215 -0.112910 0.072418 0.026534 0.002687 35 H 0.020030 0.000155 0.002686 -0.018861 0.004527 -0.004334 36 O -0.051465 0.039283 0.223348 -0.078022 0.012162 -0.003154 37 H -0.005479 0.000836 0.015272 -0.009784 0.002110 -0.000144 13 14 15 16 17 18 1 C 0.000016 -0.000251 -0.000001 0.000000 -0.000000 -0.000000 2 O 0.000001 -0.000019 0.000000 -0.000000 0.000000 0.000000 3 C 0.001184 -0.027875 -0.000067 0.000000 0.000000 -0.000000 4 C 0.034898 0.208954 -0.000301 0.000001 -0.000040 -0.000003 5 C 0.015948 0.469276 0.000931 -0.000061 -0.000210 -0.000025 6 C -0.248153 -1.805506 -0.003999 0.000187 0.000894 0.000008 7 C -0.410774 -2.858908 0.001454 0.000441 0.006833 0.002619 8 C 0.107074 0.228948 -0.024985 0.005088 0.011788 0.001915 9 C -0.584990 2.350742 -0.095145 0.015741 -0.037345 0.061878 10 C -1.987714 -4.637897 -0.005493 -0.015240 -0.016458 0.074263 11 C -1.489367 -1.587007 0.000834 0.002953 0.003456 -0.001725 12 C 0.269207 -0.497279 0.029336 -0.108718 0.089990 -0.483999 13 C 9.127695 0.905363 -0.012575 0.439716 -0.114977 0.229359 14 C 0.905363 13.603220 0.448445 0.012097 0.069412 0.054269 15 H -0.012575 0.448445 0.553624 -0.006204 -0.000334 0.000112 16 H 0.439716 0.012097 -0.006204 0.525678 -0.007530 0.000849 17 N -0.114977 0.069412 -0.000334 -0.007530 6.281846 0.388573 18 O 0.229359 0.054269 0.000112 0.000849 0.388573 8.005618 19 O 0.062091 0.020106 0.000054 -0.000207 0.384880 -0.075126 20 H -0.006665 -0.002740 0.000082 -0.000341 -0.007915 -0.000035 21 H 0.004597 0.012009 -0.000435 0.000087 -0.000214 0.000048 22 H 0.016239 0.016140 0.007552 -0.000075 -0.000051 0.000002 23 H 0.009316 0.040771 0.000059 -0.000000 -0.000042 -0.000001 24 C 0.006656 -0.554510 -0.000334 0.000009 0.000321 0.000013 25 C -0.010402 -0.017593 0.000149 0.000001 0.000019 0.000000 26 H 0.000002 -0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000035 -0.000593 0.000000 0.000000 0.000000 0.000000 28 H -0.000134 -0.006676 -0.000043 0.000000 0.000000 -0.000000 29 H -0.000008 -0.000073 0.000000 -0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 31 H 0.000000 0.000004 0.000000 0.000000 0.000000 0.000000 32 H -0.000000 -0.000004 -0.000000 -0.000000 -0.000000 -0.000000 33 O -0.005509 0.028144 0.000117 0.000000 0.000020 0.000000 34 H -0.007028 -0.043887 -0.000019 0.000000 -0.000002 0.000000 35 H -0.007403 -0.038616 0.000033 -0.000002 0.000048 -0.000000 36 O -0.004098 -0.028934 -0.000421 0.000008 -0.000032 0.000003 37 H 0.001385 -0.002106 -0.000112 0.000000 0.000003 -0.000001 19 20 21 22 23 24 1 C 0.000000 -0.000000 -0.000001 0.000035 0.000049 0.137597 2 O 0.000000 -0.000000 0.000000 -0.000001 -0.000012 0.016202 3 C -0.000000 -0.000000 -0.000103 0.000522 0.005811 0.340406 4 C -0.000001 -0.000001 -0.000040 0.004684 0.012224 1.404484 5 C -0.000054 0.000047 0.003778 -0.007074 0.039747 -5.577865 6 C 0.000075 -0.000408 -0.011253 -0.031824 -0.167468 0.359508 7 C 0.002480 -0.001052 -0.013096 -0.072719 0.369578 1.532139 8 C -0.001358 0.002745 0.002983 0.420261 0.068994 -2.283872 9 C 0.053505 0.036387 -0.070444 -0.048273 0.090054 -0.954156 10 C 0.066916 0.008439 0.460982 0.007186 -0.024772 0.387995 11 C 0.210048 0.435499 -0.072433 -0.005891 -0.055405 0.447573 12 C -0.473240 -0.120509 0.021340 0.004071 -0.002375 -0.023666 13 C 0.062091 -0.006665 0.004597 0.016239 0.009316 0.006656 14 C 0.020106 -0.002740 0.012009 0.016140 0.040771 -0.554510 15 H 0.000054 0.000082 -0.000435 0.007552 0.000059 -0.000334 16 H -0.000207 -0.000341 0.000087 -0.000075 -0.000000 0.000009 17 N 0.384880 -0.007915 -0.000214 -0.000051 -0.000042 0.000321 18 O -0.075126 -0.000035 0.000048 0.000002 -0.000001 0.000013 19 O 8.006992 0.000985 0.000068 0.000001 0.000000 0.000042 20 H 0.000985 0.524882 -0.005697 0.000030 0.000053 -0.000074 21 H 0.000068 -0.005697 0.556859 -0.000377 0.002472 -0.004378 22 H 0.000001 0.000030 -0.000377 0.571295 0.009216 0.011165 23 H 0.000000 0.000053 0.002472 0.009216 0.604304 -0.034877 24 C 0.000042 -0.000074 -0.004378 0.011165 -0.034877 12.758877 25 C 0.000002 -0.000006 -0.000440 -0.000490 -0.027498 -2.301784 26 H -0.000000 -0.000000 0.000000 -0.000000 -0.000036 -0.044002 27 H -0.000000 0.000000 -0.000032 0.000056 0.006482 0.405177 28 H 0.000000 -0.000000 0.000011 0.003820 -0.000218 0.037380 29 H -0.000000 0.000000 -0.000000 0.000050 0.000025 -0.012682 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000761 31 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.002941 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.004350 33 O -0.000000 -0.000014 -0.001306 -0.002904 -0.057894 0.033401 34 H 0.000003 0.000029 -0.001658 -0.000354 0.000501 0.002053 35 H -0.000001 -0.000002 -0.000047 -0.000780 -0.001736 0.020432 36 O 0.000002 0.000006 -0.000060 -0.000799 0.001411 -0.056306 37 H -0.000002 -0.000001 -0.000012 0.000108 0.000104 0.005146 25 26 27 28 29 30 1 C 0.047076 -0.000931 -0.000263 0.000436 -0.003452 0.406208 2 O -0.601405 0.007136 -0.000617 -0.000471 -0.007319 -0.045771 3 C -0.290052 -0.066341 0.014706 -0.003723 -0.142759 0.014811 4 C -2.559162 0.014802 -0.004988 -0.021537 0.401353 0.000335 5 C 1.389004 -0.004027 0.007084 0.365249 0.059143 -0.001122 6 C 1.538842 -0.001034 -0.070544 0.003126 0.047616 -0.000443 7 C -1.348858 -0.001897 -0.026889 -0.001328 -0.001609 -0.000092 8 C -0.255534 -0.000364 0.003221 -0.034557 0.000163 -0.000017 9 C -0.249083 -0.000144 -0.006083 -0.005542 -0.000274 -0.000001 10 C -0.006900 -0.000025 0.000570 0.002878 0.000084 -0.000000 11 C 0.015845 0.000005 -0.000324 0.001176 0.000001 0.000000 12 C -0.002373 -0.000001 -0.000033 -0.000225 0.000000 -0.000000 13 C -0.010402 0.000002 -0.000035 -0.000134 -0.000008 0.000000 14 C -0.017593 -0.000000 -0.000593 -0.006676 -0.000073 -0.000000 15 H 0.000149 0.000000 0.000000 -0.000043 0.000000 0.000000 16 H 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 17 N 0.000019 0.000000 0.000000 0.000000 -0.000000 0.000000 18 O 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 19 O 0.000002 -0.000000 -0.000000 0.000000 -0.000000 0.000000 20 H -0.000006 -0.000000 0.000000 -0.000000 0.000000 0.000000 21 H -0.000440 0.000000 -0.000032 0.000011 -0.000000 0.000000 22 H -0.000490 -0.000000 0.000056 0.003820 0.000050 0.000000 23 H -0.027498 -0.000036 0.006482 -0.000218 0.000025 0.000000 24 C -2.301784 -0.044002 0.405177 0.037380 -0.012682 -0.000761 25 C 10.385557 0.447184 0.014198 -0.005963 0.005940 -0.002322 26 H 0.447184 0.550094 -0.006061 0.000103 -0.000326 -0.000041 27 H 0.014198 -0.006061 0.560580 -0.000479 0.000095 -0.000000 28 H -0.005963 0.000103 -0.000479 0.566532 -0.006178 -0.000001 29 H 0.005940 -0.000326 0.000095 -0.006178 0.549655 0.000267 30 H -0.002322 -0.000041 -0.000000 -0.000001 0.000267 0.531373 31 H 0.007511 0.000083 -0.000001 0.000031 -0.001163 -0.025457 32 H 0.013770 0.000079 -0.000001 0.000062 -0.001691 -0.025034 33 O 0.131016 0.000037 0.002819 -0.001302 0.000035 0.000000 34 H 0.000655 0.000001 -0.000035 -0.000043 -0.000001 -0.000000 35 H 0.011333 0.000000 0.000066 0.000014 -0.000000 0.000000 36 O -0.011663 -0.000004 -0.000064 0.000102 -0.000001 -0.000000 37 H 0.000054 0.000000 -0.000004 -0.000004 -0.000000 0.000000 31 32 33 34 35 36 1 C 0.412382 0.411165 -0.001100 0.000009 -0.000054 0.000001 2 O -0.032983 -0.033027 -0.000029 -0.000000 0.000000 0.000002 3 C -0.026348 -0.033194 -0.010223 0.002192 0.001366 -0.009967 4 C 0.008100 0.005534 -0.082622 -0.003385 -0.005669 -0.006668 5 C 0.011212 0.015255 0.382736 0.012001 0.011139 -0.010801 6 C -0.000748 0.001374 -0.373274 0.079082 0.016434 0.011942 7 C -0.000365 -0.000018 0.019052 0.066261 0.020030 -0.051465 8 C 0.000053 -0.000048 -0.033718 -0.074215 0.000155 0.039283 9 C -0.000012 0.000011 -0.191928 -0.112910 0.002686 0.223348 10 C -0.000004 -0.000000 -0.083099 0.072418 -0.018861 -0.078022 11 C -0.000000 0.000000 0.087900 0.026534 0.004527 0.012162 12 C 0.000000 0.000000 0.004457 0.002687 -0.004334 -0.003154 13 C 0.000000 -0.000000 -0.005509 -0.007028 -0.007403 -0.004098 14 C 0.000004 -0.000004 0.028144 -0.043887 -0.038616 -0.028934 15 H 0.000000 -0.000000 0.000117 -0.000019 0.000033 -0.000421 16 H 0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000008 17 N 0.000000 -0.000000 0.000020 -0.000002 0.000048 -0.000032 18 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000003 19 O 0.000000 -0.000000 -0.000000 0.000003 -0.000001 0.000002 20 H -0.000000 0.000000 -0.000014 0.000029 -0.000002 0.000006 21 H 0.000000 -0.000000 -0.001306 -0.001658 -0.000047 -0.000060 22 H 0.000000 -0.000000 -0.002904 -0.000354 -0.000780 -0.000799 23 H -0.000000 0.000000 -0.057894 0.000501 -0.001736 0.001411 24 C -0.002941 -0.004350 0.033401 0.002053 0.020432 -0.056306 25 C 0.007511 0.013770 0.131016 0.000655 0.011333 -0.011663 26 H 0.000083 0.000079 0.000037 0.000001 0.000000 -0.000004 27 H -0.000001 -0.000001 0.002819 -0.000035 0.000066 -0.000064 28 H 0.000031 0.000062 -0.001302 -0.000043 0.000014 0.000102 29 H -0.001163 -0.001691 0.000035 -0.000001 -0.000000 -0.000001 30 H -0.025457 -0.025034 0.000000 -0.000000 0.000000 -0.000000 31 H 0.546059 -0.044563 0.000006 -0.000000 0.000000 0.000000 32 H -0.044563 0.546096 -0.000001 0.000000 0.000000 -0.000001 33 O 0.000006 -0.000001 8.834609 0.217069 0.001887 -0.001171 34 H -0.000000 0.000000 0.217069 0.537180 0.000004 -0.000031 35 H 0.000000 0.000000 0.001887 0.000004 0.337514 0.257365 36 O 0.000000 -0.000001 -0.001171 -0.000031 0.257365 8.086645 37 H 0.000000 -0.000000 0.000045 -0.000003 -0.012925 0.282505 37 1 C 0.000001 2 O 0.000000 3 C 0.000633 4 C 0.001259 5 C 0.003959 6 C -0.007932 7 C -0.005479 8 C 0.000836 9 C 0.015272 10 C -0.009784 11 C 0.002110 12 C -0.000144 13 C 0.001385 14 C -0.002106 15 H -0.000112 16 H 0.000000 17 N 0.000003 18 O -0.000001 19 O -0.000002 20 H -0.000001 21 H -0.000012 22 H 0.000108 23 H 0.000104 24 C 0.005146 25 C 0.000054 26 H 0.000000 27 H -0.000004 28 H -0.000004 29 H -0.000000 30 H 0.000000 31 H 0.000000 32 H -0.000000 33 O 0.000045 34 H -0.000003 35 H -0.012925 36 O 0.282505 37 H 0.428160 Mulliken charges: 1 1 C -0.161239 2 O -0.481941 3 C 0.325401 4 C -0.051280 5 C -1.253235 6 C 1.024577 7 C 0.026838 8 C -0.193369 9 C 0.923450 10 C -0.380841 11 C -0.730347 12 C 0.627218 13 C -0.340919 14 C -0.357425 15 H 0.107683 16 H 0.135523 17 N -0.052934 18 O -0.258613 19 O -0.258257 20 H 0.136277 21 H 0.116791 22 H 0.099177 23 H 0.111162 24 C -0.050017 25 C -0.316629 26 H 0.105711 27 H 0.101992 28 H 0.107503 29 H 0.113108 30 H 0.148069 31 H 0.149142 32 H 0.148586 33 O -0.897258 34 H 0.224894 35 H 0.405395 36 O -0.651123 37 H 0.296929 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284557 2 O -0.481941 3 C 0.325401 4 C 0.061829 5 C -1.145732 6 C 1.024577 7 C 0.138000 8 C -0.094191 9 C 0.923450 10 C -0.264050 11 C -0.594070 12 C 0.627218 13 C -0.205396 14 C -0.249742 17 N -0.052934 18 O -0.258613 19 O -0.258257 24 C 0.051975 25 C -0.210918 33 O -0.672364 36 O 0.051201 APT charges: 1 1 C 0.675736 2 O -1.507449 3 C 1.092510 4 C -0.378043 5 C 0.146294 6 C -0.390256 7 C 2.057216 8 C -1.943345 9 C 1.540670 10 C -0.643753 11 C 0.662737 12 C -1.611912 13 C 0.621829 14 C -0.781343 15 H 0.047858 16 H 0.103470 17 N 3.570690 18 O -1.633349 19 O -1.442464 20 H 0.102070 21 H 0.062541 22 H 0.029885 23 H -0.027717 24 C 0.196569 25 C -0.343429 26 H 0.047904 27 H 0.052480 28 H 0.064921 29 H 0.061298 30 H -0.012200 31 H -0.034306 32 H -0.032172 33 O -1.499097 34 H 0.144131 35 H 0.429057 36 O -0.735235 37 H 0.306206 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.597059 2 O -1.507449 3 C 1.092510 4 C -0.316745 5 C 0.211215 6 C -0.390256 7 C 2.029499 8 C -1.913460 9 C 1.540670 10 C -0.581212 11 C 0.764807 12 C -1.611912 13 C 0.725299 14 C -0.733486 17 N 3.570690 18 O -1.633349 19 O -1.442464 24 C 0.249049 25 C -0.295525 33 O -1.354966 36 O 0.000028 Electronic spatial extent (au): = 10946.5345 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.4553 Y= -8.2864 Z= 0.5499 Tot= 12.5845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -209.0162 YY= -152.6001 ZZ= -132.5587 XY= 12.7909 XZ= 6.8120 YZ= 19.4000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2912 YY= 12.1249 ZZ= 32.1663 XY= 12.7909 XZ= 6.8120 YZ= 19.4000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -801.2087 YYY= -79.0182 ZZZ= 5.1467 XYY= 30.6593 XXY= -70.7924 XXZ= -60.8641 XZZ= 5.4368 YZZ= -10.4210 YYZ= 23.3316 XYZ= -46.9223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16351.8025 YYYY= -1322.5006 ZZZZ= -746.6589 XXXY= 445.1507 XXXZ= 336.0441 YYYX= 66.6974 YYYZ= 98.6528 ZZZX= 23.4829 ZZZY= 44.3818 XXYY= -2332.9409 XXZZ= -2215.8696 YYZZ= -317.4004 XXYZ= 30.5035 YYXZ= -8.4387 ZZXY= -16.5931 N-N= 1.527351570480D+03 E-N=-5.438690075826D+03 KE= 1.008405499603D+03 Exact polarizability: 900.374 -63.565 312.441 23.647 34.296 249.769 Approx polarizability: 958.150 -75.301 364.782 23.529 55.563 292.903 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 --- -209.9767 -7.2906 -0.0004 0.0002 0.0008 4.9308 Low frequencies --- 14.5397 21.9527 26.0802 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1362.0663899 1136.6754295 1031.0611985 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 -- -209.9740 21.6114 25.9209 Red. masses -- 11.0340 6.0591 6.8888 Frc consts -- 0.2866 0.0017 0.0027 IR Inten -- 1497.7201 5.1717 0.9175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.12 -0.20 -0.01 -0.09 0.11 2 8 -0.01 0.02 -0.01 -0.04 0.02 -0.11 -0.01 -0.05 0.07 3 6 -0.01 0.01 -0.01 -0.03 0.00 -0.06 -0.01 -0.02 0.03 4 6 -0.02 -0.01 -0.01 -0.01 0.05 -0.08 -0.03 -0.01 0.01 5 6 -0.02 -0.07 0.02 -0.01 0.02 -0.03 -0.03 0.02 -0.03 6 6 0.00 -0.13 0.05 -0.02 -0.04 0.04 -0.02 0.04 -0.06 7 6 -0.00 -0.40 0.22 -0.02 -0.06 0.07 -0.02 0.06 -0.08 8 6 -0.02 -0.14 0.07 -0.02 -0.05 0.06 -0.02 0.08 -0.12 9 6 0.05 -0.04 0.02 -0.02 -0.05 0.04 -0.02 0.07 -0.10 10 6 -0.01 -0.03 -0.01 -0.01 -0.06 0.05 -0.02 0.02 -0.03 11 6 0.01 -0.00 -0.02 -0.01 -0.04 0.01 -0.03 -0.03 0.03 12 6 -0.03 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 -0.03 0.02 13 6 0.03 0.01 -0.01 -0.02 -0.01 -0.03 -0.03 0.03 -0.06 14 6 0.01 -0.00 -0.00 -0.02 -0.03 0.01 -0.03 0.08 -0.12 15 1 0.01 -0.01 0.00 -0.03 -0.02 0.00 -0.03 0.12 -0.17 16 1 0.04 0.02 -0.01 -0.02 0.01 -0.06 -0.03 0.03 -0.07 17 7 0.04 0.01 0.00 -0.01 0.01 -0.08 -0.04 -0.10 0.11 18 8 0.00 0.02 0.01 -0.01 0.04 -0.12 -0.04 -0.09 0.10 19 8 -0.01 -0.01 -0.01 -0.01 0.01 -0.07 -0.04 -0.16 0.20 20 1 0.00 0.00 -0.02 -0.01 -0.04 0.02 -0.03 -0.07 0.09 21 1 -0.03 -0.05 -0.01 -0.01 -0.07 0.08 -0.02 0.01 -0.02 22 1 0.03 -0.19 0.09 -0.03 -0.04 0.05 -0.02 0.10 -0.13 23 1 0.03 -0.02 -0.11 -0.03 -0.08 0.10 -0.02 0.05 -0.08 24 6 0.00 -0.05 0.01 -0.04 -0.09 0.06 -0.01 0.03 -0.04 25 6 -0.00 0.01 -0.02 -0.04 -0.07 0.01 -0.00 0.01 -0.00 26 1 0.00 0.05 -0.04 -0.05 -0.10 0.02 0.01 -0.00 0.01 27 1 0.02 -0.06 0.01 -0.04 -0.14 0.11 -0.00 0.05 -0.06 28 1 -0.02 -0.10 0.03 0.00 0.06 -0.05 -0.04 0.02 -0.04 29 1 -0.04 0.02 -0.03 -0.01 0.10 -0.13 -0.03 -0.02 0.03 30 1 -0.01 0.00 0.01 -0.04 0.13 -0.23 -0.00 -0.11 0.14 31 1 -0.02 -0.00 0.00 0.02 0.19 -0.17 -0.06 -0.10 0.10 32 1 -0.01 0.01 0.01 -0.06 0.10 -0.27 0.02 -0.08 0.12 33 8 0.02 0.63 -0.26 0.04 -0.03 0.13 -0.08 0.08 -0.07 34 1 0.04 0.34 -0.16 0.04 -0.05 0.14 -0.08 0.09 -0.09 35 1 -0.10 0.04 0.12 0.15 0.07 0.20 0.23 0.08 -0.07 36 8 -0.01 -0.04 0.05 0.26 0.15 0.30 0.41 0.09 -0.03 37 1 0.02 0.01 -0.02 0.30 0.22 0.23 0.48 0.21 -0.15 4 5 6 A A A Frequencies -- 29.1665 34.4701 46.7175 Red. masses -- 6.5348 4.6145 5.2866 Frc consts -- 0.0033 0.0032 0.0068 IR Inten -- 3.3701 1.0015 1.2181 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.13 0.02 0.01 0.03 -0.05 -0.09 0.26 0.02 2 8 0.04 -0.15 0.04 0.02 -0.09 0.05 0.01 0.08 0.10 3 6 0.03 -0.08 0.01 0.01 -0.04 0.02 0.01 0.01 0.07 4 6 0.03 0.03 -0.05 -0.00 0.11 -0.08 -0.06 0.03 0.00 5 6 0.02 0.08 -0.07 -0.01 0.14 -0.09 -0.05 -0.03 -0.04 6 6 0.02 0.03 -0.03 0.00 0.03 -0.00 0.02 -0.10 -0.03 7 6 0.01 0.05 -0.03 -0.00 0.04 -0.01 0.02 -0.11 -0.09 8 6 0.01 0.07 -0.05 -0.01 0.03 -0.01 0.02 -0.09 -0.11 9 6 0.01 0.04 -0.04 -0.01 0.03 -0.02 0.02 -0.05 -0.09 10 6 0.03 -0.02 0.02 0.00 0.10 -0.13 -0.03 -0.04 -0.06 11 6 0.03 -0.05 0.04 0.00 0.09 -0.12 -0.04 -0.01 -0.01 12 6 0.01 -0.03 -0.02 -0.01 -0.00 0.00 0.01 0.03 0.00 13 6 -0.00 0.04 -0.09 -0.02 -0.08 0.11 0.07 0.03 -0.04 14 6 -0.00 0.07 -0.10 -0.02 -0.06 0.09 0.07 -0.01 -0.09 15 1 -0.01 0.11 -0.15 -0.03 -0.11 0.17 0.12 -0.02 -0.12 16 1 -0.01 0.06 -0.14 -0.03 -0.15 0.20 0.11 0.06 -0.04 17 7 0.01 -0.07 -0.00 -0.01 -0.03 0.02 0.01 0.06 0.07 18 8 -0.00 -0.03 -0.07 -0.03 -0.15 0.18 0.06 0.12 0.06 19 8 0.02 -0.14 0.09 0.01 0.08 -0.13 -0.06 0.04 0.15 20 1 0.04 -0.10 0.09 0.02 0.15 -0.21 -0.08 -0.00 0.03 21 1 0.04 -0.04 0.07 0.01 0.17 -0.23 -0.07 -0.07 -0.07 22 1 0.01 0.09 -0.07 -0.02 0.00 0.03 0.03 -0.10 -0.11 23 1 0.01 0.03 -0.01 0.00 0.04 -0.01 0.04 -0.10 -0.10 24 6 0.01 -0.06 0.03 0.01 -0.11 0.10 0.09 -0.13 0.05 25 6 0.02 -0.11 0.05 0.02 -0.15 0.12 0.08 -0.08 0.10 26 1 0.02 -0.19 0.10 0.03 -0.26 0.20 0.13 -0.10 0.15 27 1 0.01 -0.09 0.06 0.02 -0.20 0.17 0.14 -0.19 0.06 28 1 0.02 0.15 -0.12 -0.01 0.26 -0.18 -0.10 -0.01 -0.09 29 1 0.04 0.06 -0.09 -0.01 0.20 -0.16 -0.11 0.09 -0.02 30 1 0.06 -0.21 0.06 0.02 -0.04 -0.02 -0.08 0.32 0.04 31 1 -0.00 -0.07 0.04 -0.03 0.18 -0.00 -0.07 0.37 0.06 32 1 0.11 -0.12 -0.05 0.04 0.03 -0.21 -0.19 0.21 -0.12 33 8 0.01 0.09 0.02 -0.01 0.06 0.00 -0.06 -0.13 -0.13 34 1 0.01 0.09 0.02 -0.01 0.08 0.01 -0.06 -0.09 -0.13 35 1 -0.17 0.22 0.07 0.01 0.02 -0.02 -0.02 -0.01 -0.03 36 8 -0.29 0.33 0.15 0.03 -0.00 -0.03 -0.05 0.05 0.02 37 1 -0.34 0.22 0.23 0.03 -0.00 -0.06 -0.06 0.02 0.04 7 8 9 A A A Frequencies -- 63.1750 67.6494 68.2421 Red. masses -- 5.2834 1.1569 4.7773 Frc consts -- 0.0124 0.0031 0.0131 IR Inten -- 13.7118 195.0425 11.7449 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.15 0.00 0.02 -0.02 -0.03 -0.06 0.12 2 8 0.01 -0.03 0.06 0.00 -0.01 -0.00 -0.01 0.06 -0.00 3 6 -0.00 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.03 -0.02 4 6 -0.04 0.16 -0.12 0.01 -0.00 0.01 -0.03 -0.01 -0.01 5 6 -0.04 0.18 -0.16 0.01 0.00 0.01 -0.03 -0.05 -0.02 6 6 -0.01 0.08 -0.09 0.00 0.00 0.01 0.00 -0.05 -0.04 7 6 -0.01 0.02 -0.05 -0.00 0.01 0.00 0.01 -0.10 -0.02 8 6 -0.03 -0.05 0.02 0.00 0.01 0.01 -0.00 -0.06 -0.11 9 6 -0.03 -0.08 0.06 0.00 0.01 0.01 -0.01 -0.05 -0.09 10 6 -0.05 -0.08 0.08 0.01 0.01 0.00 -0.04 -0.05 -0.06 11 6 -0.05 -0.06 0.08 0.01 0.00 0.00 -0.05 -0.01 -0.04 12 6 -0.03 -0.02 0.05 0.00 0.00 -0.00 -0.01 0.00 -0.02 13 6 -0.01 -0.04 0.06 -0.00 0.00 0.00 0.03 -0.00 -0.05 14 6 -0.02 -0.08 0.08 -0.00 0.01 0.01 0.03 -0.03 -0.09 15 1 -0.00 -0.09 0.08 -0.01 0.01 0.01 0.06 -0.02 -0.12 16 1 -0.00 -0.03 0.05 -0.01 0.00 0.00 0.05 0.01 -0.04 17 7 -0.03 0.05 -0.01 0.00 -0.01 -0.00 -0.02 0.03 0.03 18 8 -0.00 0.14 -0.12 -0.00 -0.00 -0.02 0.01 -0.04 0.17 19 8 -0.05 0.03 0.03 0.01 -0.02 0.01 -0.06 0.12 -0.06 20 1 -0.06 -0.05 0.08 0.01 0.00 -0.00 -0.08 -0.01 -0.02 21 1 -0.06 -0.10 0.09 0.01 0.01 0.01 -0.07 -0.06 -0.08 22 1 -0.03 -0.06 0.03 0.00 0.00 0.02 -0.00 -0.00 -0.17 23 1 -0.01 0.02 -0.06 -0.00 0.03 -0.01 0.02 -0.21 0.06 24 6 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.02 0.00 -0.06 25 6 0.02 -0.01 0.02 -0.00 -0.01 0.01 0.01 0.05 -0.05 26 1 0.04 -0.09 0.09 -0.00 -0.01 0.01 0.03 0.09 -0.07 27 1 0.04 -0.06 0.02 -0.01 -0.00 0.01 0.04 0.01 -0.08 28 1 -0.06 0.26 -0.23 0.01 0.00 0.01 -0.04 -0.09 -0.01 29 1 -0.06 0.23 -0.16 0.01 -0.00 0.00 -0.05 -0.02 0.01 30 1 0.03 -0.24 0.27 0.00 0.02 -0.03 -0.02 -0.05 0.15 31 1 -0.15 -0.13 0.13 0.02 0.03 -0.01 -0.08 -0.17 0.07 32 1 0.14 -0.08 0.13 -0.01 0.01 -0.04 0.00 -0.04 0.22 33 8 0.23 -0.01 -0.12 -0.03 -0.01 -0.03 0.17 0.06 0.29 34 1 0.22 -0.18 -0.13 -0.03 0.01 -0.02 0.14 -0.04 0.19 35 1 -0.00 -0.07 0.03 -0.01 -0.01 0.00 -0.00 0.01 -0.07 36 8 0.04 -0.09 0.01 -0.01 -0.06 -0.04 -0.02 0.06 -0.02 37 1 0.08 0.09 0.13 0.09 0.71 0.68 0.03 0.48 0.40 10 11 12 A A A Frequencies -- 83.8791 93.8647 101.0604 Red. masses -- 5.5868 5.6443 4.4391 Frc consts -- 0.0232 0.0293 0.0267 IR Inten -- 4.1612 1.3651 50.7960 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.04 -0.10 0.06 -0.01 0.12 -0.13 2 8 0.00 0.02 -0.02 -0.00 0.08 -0.07 0.02 -0.16 0.11 3 6 0.00 0.01 -0.01 0.00 0.06 -0.04 0.01 -0.09 0.06 4 6 0.01 -0.02 0.01 0.00 0.09 -0.06 0.02 -0.11 0.09 5 6 0.01 -0.02 0.02 0.01 0.06 -0.03 0.01 -0.04 0.04 6 6 0.01 -0.02 0.01 0.01 0.01 0.02 -0.01 0.05 -0.01 7 6 0.01 -0.02 0.01 0.01 0.00 0.02 -0.01 0.06 -0.01 8 6 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.03 0.02 0.01 9 6 -0.00 -0.00 -0.05 0.01 0.05 -0.06 -0.03 0.03 -0.02 10 6 -0.00 0.13 -0.23 0.01 0.06 -0.08 -0.03 0.04 -0.03 11 6 -0.00 0.13 -0.21 0.01 0.06 -0.08 -0.03 0.03 -0.03 12 6 -0.01 0.01 -0.03 0.01 0.06 -0.08 -0.03 0.03 -0.04 13 6 -0.01 -0.10 0.11 0.01 0.09 -0.13 -0.03 0.05 -0.06 14 6 -0.01 -0.11 0.11 0.01 0.09 -0.12 -0.03 0.05 -0.05 15 1 -0.01 -0.22 0.26 0.01 0.11 -0.15 -0.04 0.06 -0.06 16 1 -0.01 -0.19 0.24 0.01 0.11 -0.15 -0.03 0.06 -0.07 17 7 -0.01 -0.00 0.01 0.00 -0.01 0.02 -0.04 -0.00 0.01 18 8 0.01 0.14 -0.18 -0.00 -0.06 0.09 -0.04 -0.02 0.03 19 8 -0.04 -0.16 0.25 0.00 -0.03 0.05 -0.04 -0.02 0.03 20 1 -0.00 0.23 -0.34 0.01 0.05 -0.07 -0.03 0.03 -0.02 21 1 -0.00 0.25 -0.41 0.01 0.05 -0.06 -0.03 0.03 -0.02 22 1 -0.02 -0.05 0.02 -0.00 -0.01 0.02 -0.04 0.01 0.02 23 1 0.02 -0.05 0.03 0.01 0.00 0.01 -0.01 0.06 -0.02 24 6 0.00 0.00 -0.00 0.01 -0.01 0.03 -0.02 0.08 -0.04 25 6 -0.00 0.01 -0.02 0.00 0.02 -0.00 -0.01 0.01 -0.00 26 1 -0.00 0.03 -0.03 0.00 -0.01 0.01 -0.02 0.03 -0.02 27 1 -0.00 0.01 -0.01 0.01 -0.05 0.06 -0.04 0.15 -0.09 28 1 0.01 -0.04 0.03 0.01 0.09 -0.05 0.02 -0.06 0.07 29 1 0.01 -0.02 0.01 0.00 0.13 -0.09 0.04 -0.18 0.14 30 1 0.01 -0.01 -0.01 0.04 -0.16 0.10 -0.03 0.17 -0.18 31 1 0.02 -0.06 -0.01 -0.04 -0.22 0.01 0.09 0.36 -0.03 32 1 0.01 -0.01 0.05 0.13 -0.06 0.18 -0.14 0.07 -0.35 33 8 0.04 0.04 0.15 -0.06 -0.05 -0.02 0.30 0.03 -0.03 34 1 0.03 0.05 0.11 -0.05 0.04 0.03 0.23 -0.36 -0.24 35 1 0.00 -0.01 0.00 -0.03 -0.29 0.32 -0.01 -0.08 0.09 36 8 -0.01 -0.00 0.01 -0.05 -0.29 0.31 -0.01 -0.09 0.08 37 1 -0.02 -0.01 0.01 -0.06 -0.32 0.30 -0.01 -0.10 0.06 13 14 15 A A A Frequencies -- 116.8699 142.5556 159.3495 Red. masses -- 4.5708 5.2522 1.6626 Frc consts -- 0.0368 0.0629 0.0249 IR Inten -- 1.9306 7.4466 86.6533 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.01 0.24 -0.04 -0.11 -0.03 0.01 0.00 2 8 -0.05 0.11 -0.12 0.11 -0.01 -0.04 -0.01 -0.06 0.05 3 6 -0.03 0.03 -0.01 0.10 0.04 0.04 -0.02 0.00 -0.01 4 6 -0.01 0.04 0.00 0.13 0.04 0.06 -0.02 0.02 -0.02 5 6 -0.00 0.00 0.07 0.11 0.05 0.09 -0.02 0.02 -0.02 6 6 -0.01 -0.05 0.12 0.07 0.07 0.10 -0.01 0.01 -0.01 7 6 -0.01 -0.05 0.12 0.05 0.01 0.04 -0.00 -0.04 0.03 8 6 -0.01 -0.05 0.13 -0.05 -0.06 -0.00 -0.00 -0.06 0.08 9 6 -0.00 0.02 0.03 -0.06 -0.10 -0.06 0.01 -0.03 0.04 10 6 0.00 0.05 -0.02 -0.10 -0.09 -0.04 0.01 -0.00 0.00 11 6 0.01 0.07 -0.06 -0.11 -0.07 -0.03 0.01 0.03 -0.04 12 6 -0.00 0.06 -0.07 -0.10 -0.05 -0.04 0.02 0.04 -0.05 13 6 -0.01 0.08 -0.08 -0.05 -0.05 -0.06 0.01 0.04 -0.05 14 6 -0.01 0.06 -0.04 -0.05 -0.08 -0.07 0.01 0.01 -0.00 15 1 -0.02 0.07 -0.04 -0.04 -0.08 -0.09 0.01 -0.00 0.01 16 1 -0.01 0.10 -0.11 -0.03 -0.03 -0.07 0.01 0.05 -0.07 17 7 -0.00 -0.01 0.01 -0.11 0.03 0.01 0.02 0.00 -0.00 18 8 -0.02 -0.05 0.05 -0.04 0.06 0.05 0.01 -0.02 0.03 19 8 0.00 -0.05 0.05 -0.20 0.07 0.03 0.02 -0.02 0.03 20 1 0.02 0.07 -0.07 -0.13 -0.07 -0.01 0.01 0.04 -0.05 21 1 0.01 0.04 -0.01 -0.12 -0.12 -0.04 0.01 -0.01 0.02 22 1 -0.02 -0.08 0.17 -0.13 -0.05 0.04 0.00 -0.08 0.10 23 1 -0.01 0.01 0.07 0.13 0.02 0.00 -0.02 -0.02 0.02 24 6 -0.03 -0.08 0.13 0.06 0.08 0.08 -0.02 0.04 -0.04 25 6 -0.04 -0.04 0.06 0.06 0.06 0.05 -0.02 0.04 -0.03 26 1 -0.06 -0.06 0.06 0.03 0.06 0.03 -0.02 0.05 -0.04 27 1 -0.04 -0.14 0.18 0.05 0.08 0.08 -0.03 0.05 -0.05 28 1 0.01 0.03 0.06 0.14 0.07 0.10 -0.02 0.02 -0.02 29 1 0.00 0.09 -0.05 0.15 0.03 0.06 -0.02 0.02 -0.02 30 1 0.01 -0.10 -0.02 0.21 -0.11 -0.21 -0.02 -0.05 0.07 31 1 0.02 -0.26 -0.05 0.31 -0.03 -0.09 -0.10 0.12 0.04 32 1 0.08 -0.06 0.20 0.29 -0.02 -0.08 0.00 0.01 -0.13 33 8 0.18 -0.12 -0.10 -0.06 -0.02 -0.05 0.01 -0.06 -0.03 34 1 0.11 -0.51 -0.32 0.03 0.31 0.24 0.23 0.53 0.72 35 1 0.04 0.14 -0.12 -0.01 0.02 -0.03 0.02 0.03 -0.02 36 8 0.01 0.12 -0.15 0.00 0.02 -0.02 0.00 0.02 -0.03 37 1 -0.00 0.11 -0.12 0.01 0.04 -0.02 0.00 0.02 -0.02 16 17 18 A A A Frequencies -- 177.9100 208.1409 229.4343 Red. masses -- 2.0848 6.5338 1.7639 Frc consts -- 0.0389 0.1668 0.0547 IR Inten -- 72.2812 2.2242 15.0454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.05 -0.08 -0.09 -0.04 0.02 0.04 2 8 0.00 0.10 -0.07 -0.15 -0.02 -0.05 0.02 -0.00 0.01 3 6 0.02 -0.04 0.01 -0.14 -0.00 0.06 0.02 -0.04 -0.00 4 6 0.01 -0.07 0.03 -0.08 0.02 0.10 0.02 -0.03 -0.02 5 6 0.01 -0.05 0.01 -0.09 0.08 0.10 0.02 0.04 -0.05 6 6 0.01 -0.02 -0.02 -0.07 0.10 0.07 0.00 0.05 -0.05 7 6 -0.00 0.05 -0.06 -0.03 0.10 -0.01 0.00 0.05 -0.01 8 6 0.00 0.05 -0.06 -0.02 0.09 -0.06 -0.01 -0.03 0.08 9 6 -0.01 0.05 -0.01 0.02 -0.02 -0.09 -0.00 -0.05 0.07 10 6 -0.02 0.03 0.01 0.09 -0.07 -0.08 0.01 -0.04 0.04 11 6 -0.02 0.01 0.04 0.09 -0.14 -0.05 0.01 0.01 -0.05 12 6 -0.03 -0.00 0.04 0.11 -0.15 -0.02 0.01 0.03 -0.09 13 6 -0.03 -0.00 0.04 0.07 -0.13 -0.03 -0.00 0.01 -0.06 14 6 -0.02 0.02 0.01 0.04 -0.05 -0.07 -0.01 -0.04 0.03 15 1 -0.03 0.03 0.00 0.05 -0.04 -0.08 -0.03 -0.05 0.06 16 1 -0.03 -0.01 0.06 0.03 -0.16 -0.02 -0.01 0.03 -0.09 17 7 -0.03 -0.01 -0.00 0.12 -0.00 0.02 -0.00 0.01 -0.02 18 8 -0.06 -0.01 -0.03 0.28 0.10 0.06 0.03 -0.01 0.04 19 8 0.00 -0.00 -0.03 -0.03 0.09 0.03 -0.04 -0.01 0.03 20 1 -0.01 -0.00 0.05 0.09 -0.16 -0.03 0.02 0.01 -0.06 21 1 -0.02 0.04 0.01 0.14 -0.04 -0.08 0.01 -0.06 0.08 22 1 0.01 0.06 -0.06 -0.06 0.11 -0.06 -0.02 -0.05 0.12 23 1 -0.01 0.03 -0.04 0.00 0.08 -0.01 -0.02 0.07 -0.03 24 6 0.03 -0.07 0.03 -0.13 0.04 0.09 0.01 0.01 -0.03 25 6 0.03 -0.09 0.05 -0.14 -0.01 0.08 0.02 -0.04 -0.00 26 1 0.04 -0.11 0.06 -0.14 -0.03 0.09 0.01 -0.07 0.01 27 1 0.03 -0.09 0.04 -0.18 0.05 0.11 0.00 0.01 -0.03 28 1 0.01 -0.05 0.01 -0.09 0.08 0.09 0.02 0.07 -0.07 29 1 0.01 -0.08 0.04 -0.03 -0.01 0.09 0.03 -0.05 0.00 30 1 -0.04 0.20 -0.09 -0.10 0.03 -0.29 -0.10 0.47 -0.25 31 1 0.14 -0.22 -0.04 0.16 -0.20 -0.11 0.34 -0.28 -0.03 32 1 -0.15 -0.03 0.27 -0.13 -0.10 0.09 -0.42 -0.09 0.39 33 8 0.09 0.01 -0.06 0.06 0.04 -0.07 -0.03 0.03 0.03 34 1 0.29 0.44 0.60 0.15 0.15 0.24 -0.09 -0.02 -0.16 35 1 -0.01 -0.02 0.02 -0.03 -0.01 0.02 -0.03 0.03 0.02 36 8 -0.00 -0.02 0.02 -0.00 -0.02 0.02 0.00 0.00 -0.01 37 1 0.00 -0.01 0.02 0.01 -0.00 -0.00 0.02 0.03 -0.04 19 20 21 A A A Frequencies -- 248.0427 251.1022 269.3872 Red. masses -- 2.4651 1.0476 3.4273 Frc consts -- 0.0894 0.0389 0.1465 IR Inten -- 14.0102 106.3552 5.3992 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 -0.08 0.00 -0.00 -0.00 -0.11 0.02 0.07 2 8 -0.03 -0.05 0.05 -0.00 -0.01 0.01 0.05 -0.10 0.05 3 6 -0.04 0.05 0.07 -0.00 0.00 0.00 0.03 -0.01 -0.08 4 6 -0.07 0.07 0.03 -0.00 0.01 -0.00 0.06 0.05 -0.10 5 6 -0.07 0.04 -0.02 -0.00 0.01 -0.00 0.07 0.04 0.00 6 6 -0.03 -0.01 -0.02 -0.00 -0.00 0.00 0.03 -0.03 0.09 7 6 -0.02 -0.09 -0.02 -0.00 -0.01 0.01 0.03 -0.07 0.15 8 6 -0.01 -0.06 -0.06 0.00 -0.01 0.00 0.01 0.02 0.02 9 6 -0.00 -0.02 -0.03 0.00 0.00 -0.01 0.02 0.07 -0.08 10 6 -0.03 0.00 -0.02 -0.00 0.00 -0.01 0.01 0.08 -0.09 11 6 -0.03 0.04 0.03 -0.00 -0.00 0.01 0.00 -0.04 0.05 12 6 0.01 0.05 0.06 -0.00 -0.01 0.01 -0.03 -0.11 0.13 13 6 0.04 0.04 0.05 -0.00 -0.00 0.01 -0.02 -0.05 0.04 14 6 0.04 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.07 -0.10 15 1 0.09 -0.00 -0.02 0.00 0.01 -0.01 -0.02 0.13 -0.16 16 1 0.07 0.06 0.07 0.00 -0.00 0.01 -0.02 -0.06 0.06 17 7 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.03 0.03 18 8 -0.06 -0.03 -0.03 -0.01 0.00 -0.01 -0.00 0.04 -0.04 19 8 0.11 -0.03 -0.02 -0.00 0.00 -0.00 -0.04 0.04 -0.04 20 1 -0.07 0.06 0.04 -0.00 -0.00 0.01 0.02 -0.06 0.05 21 1 -0.06 -0.00 -0.05 -0.00 0.01 -0.01 0.02 0.13 -0.17 22 1 0.02 -0.04 -0.10 -0.00 -0.01 0.01 -0.00 0.04 0.01 23 1 0.01 -0.12 -0.01 0.00 -0.01 0.00 0.04 -0.07 0.15 24 6 0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.02 0.02 0.02 25 6 -0.01 0.07 0.03 -0.00 0.01 -0.00 -0.02 0.05 -0.10 26 1 0.03 0.09 0.05 -0.00 0.01 -0.00 -0.07 0.06 -0.15 27 1 0.03 0.02 -0.02 -0.00 0.00 -0.00 -0.06 0.02 0.05 28 1 -0.11 0.03 -0.04 -0.00 0.01 -0.01 0.11 0.08 0.01 29 1 -0.08 0.06 0.05 -0.00 0.01 -0.00 0.09 0.06 -0.13 30 1 0.03 0.21 -0.48 -0.01 0.06 -0.05 -0.13 0.42 -0.06 31 1 0.58 -0.23 -0.09 0.07 -0.04 -0.01 0.12 -0.15 0.03 32 1 -0.09 -0.10 0.21 -0.05 -0.02 0.04 -0.47 -0.09 0.24 33 8 -0.00 -0.03 0.01 -0.00 0.01 -0.00 0.00 -0.07 -0.02 34 1 -0.00 -0.03 0.02 -0.01 0.01 -0.01 0.02 -0.08 0.06 35 1 -0.14 -0.03 -0.04 0.69 -0.07 -0.02 -0.14 0.03 0.01 36 8 -0.00 -0.00 0.01 0.01 0.03 -0.03 -0.00 -0.00 0.00 37 1 0.05 0.08 -0.09 -0.25 -0.43 0.50 0.05 0.09 -0.10 22 23 24 A A A Frequencies -- 307.3346 333.0145 396.7237 Red. masses -- 4.4866 3.6438 5.3249 Frc consts -- 0.2497 0.2381 0.4938 IR Inten -- 3.2655 22.2511 19.5413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.00 0.03 0.04 0.01 -0.01 0.12 0.08 0.07 2 8 -0.01 -0.02 -0.08 -0.01 0.07 -0.03 0.14 0.06 0.02 3 6 0.00 -0.06 -0.04 0.01 -0.05 0.05 0.10 -0.05 -0.04 4 6 0.09 -0.03 0.02 -0.01 -0.07 0.05 0.04 -0.09 -0.06 5 6 0.08 0.10 0.09 -0.02 0.02 -0.06 0.01 0.00 -0.06 6 6 0.03 0.13 0.09 -0.02 0.07 -0.10 -0.11 0.02 0.00 7 6 0.06 0.06 -0.02 -0.02 0.05 -0.04 -0.15 -0.05 0.09 8 6 -0.04 -0.06 -0.06 -0.04 -0.16 0.23 -0.19 0.02 -0.04 9 6 -0.02 -0.14 -0.08 -0.01 -0.02 -0.01 -0.19 0.01 -0.02 10 6 -0.09 -0.12 -0.06 -0.01 0.07 -0.14 -0.11 -0.05 -0.00 11 6 -0.09 0.04 0.02 -0.01 -0.03 0.04 -0.07 -0.02 -0.06 12 6 0.01 0.11 0.04 -0.00 -0.11 0.17 0.03 0.00 -0.01 13 6 0.09 0.07 0.03 0.01 0.02 -0.01 -0.10 0.02 0.05 14 6 0.09 -0.10 -0.03 0.01 0.06 -0.11 -0.13 0.05 0.01 15 1 0.22 -0.16 -0.05 0.04 0.14 -0.23 -0.08 0.04 -0.01 16 1 0.18 0.12 0.07 0.02 0.09 -0.10 -0.18 -0.06 0.05 17 7 0.03 0.04 0.02 0.02 -0.03 0.05 0.14 0.00 0.01 18 8 -0.10 -0.03 -0.02 0.01 0.03 -0.03 0.19 0.03 0.03 19 8 0.18 -0.03 0.00 0.04 0.02 -0.04 0.18 -0.02 0.00 20 1 -0.22 0.09 0.06 -0.03 -0.02 0.04 -0.14 0.03 -0.07 21 1 -0.17 -0.17 -0.08 -0.01 0.14 -0.26 -0.05 -0.03 0.04 22 1 -0.12 -0.05 -0.02 -0.08 -0.35 0.46 -0.19 0.13 -0.15 23 1 0.16 0.04 -0.05 -0.06 0.19 -0.15 -0.13 -0.13 0.15 24 6 -0.05 0.07 0.08 0.00 0.03 -0.06 -0.06 0.02 0.02 25 6 -0.05 -0.05 0.00 0.02 -0.07 0.05 -0.01 -0.03 -0.02 26 1 -0.11 -0.09 -0.02 0.04 -0.10 0.09 -0.12 -0.07 -0.07 27 1 -0.15 0.10 0.12 0.02 0.06 -0.09 -0.03 0.02 0.01 28 1 0.14 0.14 0.11 -0.04 0.05 -0.09 0.09 0.06 -0.04 29 1 0.17 -0.06 -0.01 -0.03 -0.08 0.06 0.03 -0.11 -0.04 30 1 -0.13 0.04 0.22 0.05 -0.11 0.04 0.13 0.06 0.10 31 1 -0.35 -0.01 0.00 -0.05 0.04 -0.01 0.09 0.08 0.07 32 1 -0.21 -0.02 -0.03 0.15 0.05 -0.04 0.13 0.08 0.06 33 8 -0.01 0.03 -0.01 -0.01 0.02 0.05 -0.01 -0.02 -0.02 34 1 -0.03 0.09 -0.10 -0.06 0.12 -0.13 0.04 -0.20 0.15 35 1 0.01 -0.04 -0.04 -0.00 0.17 0.14 -0.01 -0.36 -0.34 36 8 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 37 1 -0.00 -0.01 0.01 0.01 0.01 -0.03 -0.01 -0.02 0.04 25 26 27 A A A Frequencies -- 406.4171 422.9952 427.0651 Red. masses -- 1.8681 1.7010 2.9368 Frc consts -- 0.1818 0.1793 0.3156 IR Inten -- 128.8282 96.6340 0.8810 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 2 8 0.02 -0.03 0.04 -0.00 0.03 -0.02 0.00 0.00 -0.00 3 6 -0.00 0.06 -0.06 0.01 -0.05 0.04 0.00 -0.00 0.00 4 6 -0.01 0.04 -0.06 0.01 -0.07 0.05 -0.02 0.15 -0.11 5 6 0.00 -0.08 0.04 -0.01 0.08 -0.06 0.02 -0.14 0.11 6 6 -0.01 -0.07 0.04 -0.01 0.04 -0.03 -0.00 0.01 -0.01 7 6 -0.03 0.09 -0.06 0.00 -0.07 0.06 -0.00 -0.01 0.01 8 6 -0.04 0.02 0.01 0.01 0.02 -0.03 -0.00 -0.00 0.00 9 6 -0.04 -0.01 -0.03 0.01 0.01 -0.01 -0.00 -0.01 0.00 10 6 -0.03 -0.02 -0.04 -0.00 -0.04 0.06 -0.01 -0.05 0.06 11 6 -0.03 -0.03 0.03 0.01 0.04 -0.06 0.00 0.05 -0.07 12 6 0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.01 13 6 -0.01 0.02 -0.02 0.00 -0.05 0.07 -0.00 -0.05 0.07 14 6 -0.02 -0.04 0.02 0.01 0.04 -0.06 0.01 0.05 -0.08 15 1 0.01 -0.08 0.05 0.01 0.07 -0.10 0.01 0.10 -0.15 16 1 -0.01 0.03 -0.04 -0.00 -0.11 0.16 -0.01 -0.11 0.16 17 7 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 8 0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 19 8 0.05 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.07 -0.06 0.10 0.01 0.09 -0.13 0.00 0.12 -0.17 21 1 -0.03 -0.03 -0.02 -0.01 -0.09 0.13 -0.01 -0.10 0.13 22 1 -0.09 -0.10 0.17 0.02 0.08 -0.11 0.01 0.04 -0.04 23 1 -0.04 0.18 -0.13 0.00 -0.12 0.11 -0.00 -0.00 0.00 24 6 0.00 -0.06 0.04 -0.00 0.01 -0.00 -0.03 0.16 -0.12 25 6 -0.01 0.03 -0.04 -0.00 0.01 -0.01 0.03 -0.15 0.12 26 1 -0.02 0.03 -0.04 -0.01 0.05 -0.04 0.05 -0.31 0.24 27 1 0.01 -0.09 0.05 -0.00 -0.00 0.01 -0.05 0.33 -0.25 28 1 0.01 -0.12 0.07 -0.02 0.16 -0.12 0.05 -0.34 0.26 29 1 -0.02 0.07 -0.07 0.02 -0.11 0.08 -0.04 0.29 -0.22 30 1 0.02 0.05 -0.03 0.01 -0.03 0.03 -0.01 0.04 -0.02 31 1 0.09 0.01 0.02 -0.04 0.01 -0.00 0.02 -0.03 -0.01 32 1 -0.01 -0.01 0.03 0.04 0.02 -0.01 -0.02 -0.01 0.04 33 8 0.01 0.02 0.01 -0.01 -0.03 -0.00 -0.00 -0.01 0.00 34 1 0.02 0.02 0.03 0.00 -0.09 0.04 0.00 -0.03 0.01 35 1 0.08 0.62 0.59 0.08 0.61 0.58 0.01 0.10 0.10 36 8 -0.00 -0.02 -0.02 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 37 1 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 434.6055 464.0182 491.2523 Red. masses -- 2.8614 4.5219 2.3762 Frc consts -- 0.3184 0.5736 0.3379 IR Inten -- 58.3863 2.7378 7.4071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.15 0.07 0.06 -0.02 -0.01 -0.01 2 8 0.01 0.03 -0.03 -0.01 0.09 0.10 -0.01 -0.02 0.00 3 6 0.02 -0.06 0.04 -0.02 -0.06 -0.03 -0.01 0.06 -0.02 4 6 0.01 0.01 -0.01 -0.05 -0.06 -0.07 0.00 0.01 0.02 5 6 0.00 0.02 0.00 -0.03 -0.03 -0.05 0.01 -0.03 0.01 6 6 -0.01 0.05 -0.02 -0.04 -0.02 -0.02 0.01 0.02 -0.04 7 6 -0.00 -0.12 0.07 -0.02 0.11 0.19 0.01 0.02 0.03 8 6 0.00 0.02 -0.08 0.04 0.18 0.10 -0.00 0.07 -0.05 9 6 0.00 0.03 -0.01 0.09 -0.08 -0.06 -0.02 -0.13 0.17 10 6 0.01 0.10 -0.10 0.06 -0.08 -0.08 -0.01 -0.02 0.00 11 6 -0.00 -0.09 0.13 0.03 -0.02 0.01 -0.01 0.05 -0.08 12 6 -0.00 0.02 -0.03 0.01 0.02 0.00 -0.01 -0.10 0.14 13 6 -0.00 0.08 -0.11 0.10 -0.03 -0.03 -0.01 0.06 -0.09 14 6 -0.02 -0.08 0.15 0.10 -0.13 -0.06 -0.02 -0.03 0.02 15 1 -0.04 -0.19 0.31 0.14 -0.17 -0.04 0.00 0.13 -0.21 16 1 -0.01 0.16 -0.24 0.19 0.02 0.01 0.01 0.27 -0.38 17 7 0.01 0.00 -0.02 -0.05 0.05 0.03 0.00 -0.03 0.05 18 8 0.01 -0.01 0.01 -0.16 0.00 -0.01 0.01 0.02 -0.01 19 8 -0.01 -0.00 -0.01 0.01 0.03 0.02 0.03 0.01 -0.02 20 1 0.00 -0.22 0.30 -0.00 -0.02 0.04 -0.00 0.26 -0.37 21 1 0.03 0.18 -0.21 -0.01 -0.11 -0.12 -0.00 0.18 -0.29 22 1 0.05 0.09 -0.18 -0.11 0.31 0.03 0.00 0.27 -0.27 23 1 0.03 -0.21 0.14 -0.18 0.07 0.29 -0.01 -0.13 0.17 24 6 -0.02 0.12 -0.07 -0.10 -0.03 -0.06 0.03 -0.03 0.00 25 6 0.01 -0.08 0.07 -0.06 -0.07 -0.06 0.02 0.01 0.00 26 1 0.00 -0.13 0.09 -0.10 -0.09 -0.08 0.06 -0.04 0.07 27 1 -0.04 0.22 -0.14 -0.13 -0.00 -0.07 0.05 -0.11 0.05 28 1 0.02 -0.01 0.03 -0.02 -0.02 -0.05 -0.01 -0.13 0.06 29 1 0.00 0.06 -0.05 -0.02 -0.06 -0.09 0.00 -0.06 0.08 30 1 0.00 -0.00 0.03 0.11 -0.05 -0.08 -0.02 -0.00 -0.00 31 1 -0.04 -0.01 -0.01 0.25 0.10 0.08 -0.02 -0.01 -0.01 32 1 0.01 0.01 0.01 0.27 0.11 0.08 -0.04 -0.02 -0.02 33 8 -0.01 -0.03 -0.01 -0.01 0.01 -0.03 -0.00 0.01 -0.02 34 1 0.01 -0.11 0.07 0.04 -0.21 0.16 0.01 -0.04 0.02 35 1 0.05 0.30 0.29 -0.02 -0.12 -0.11 0.02 0.10 0.10 36 8 -0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 37 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 31 32 33 A A A Frequencies -- 500.3049 539.1827 542.0977 Red. masses -- 4.2800 2.2506 3.6539 Frc consts -- 0.6312 0.3855 0.6326 IR Inten -- 13.3706 84.9567 43.3548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.08 -0.08 0.01 -0.00 0.01 0.03 0.01 0.01 2 8 -0.06 -0.05 -0.06 -0.02 -0.02 0.05 -0.11 0.06 0.08 3 6 -0.01 0.04 0.12 -0.04 0.15 -0.13 -0.07 -0.09 0.02 4 6 0.01 0.08 0.10 0.01 -0.03 0.02 -0.00 0.00 -0.02 5 6 0.03 -0.04 -0.08 0.01 -0.02 0.02 0.03 0.02 0.01 6 6 0.10 -0.08 -0.09 -0.00 0.16 -0.12 0.10 -0.05 0.04 7 6 0.04 0.07 0.19 0.02 -0.04 0.07 0.10 0.05 0.07 8 6 -0.02 0.12 0.10 -0.00 -0.03 0.03 0.01 0.03 -0.01 9 6 -0.04 0.01 -0.08 0.00 0.02 -0.04 -0.01 -0.04 -0.02 10 6 -0.05 -0.04 -0.05 -0.01 0.01 -0.02 -0.09 -0.00 0.00 11 6 -0.06 -0.05 0.01 -0.01 -0.01 0.04 -0.09 0.10 0.06 12 6 -0.02 0.03 -0.05 -0.00 0.04 -0.03 -0.03 0.06 0.05 13 6 -0.07 -0.03 0.01 -0.00 -0.00 0.04 -0.01 0.10 0.06 14 6 -0.08 -0.04 -0.04 0.00 0.01 -0.01 0.00 -0.00 0.00 15 1 -0.08 -0.11 0.05 0.01 -0.04 0.06 0.07 -0.02 -0.02 16 1 -0.08 -0.11 0.11 0.00 -0.07 0.14 0.06 0.15 0.08 17 7 0.03 0.05 0.01 0.01 -0.01 -0.03 0.02 -0.10 -0.07 18 8 0.00 0.03 0.03 0.03 -0.01 0.00 0.19 -0.04 -0.02 19 8 0.12 0.00 0.02 -0.02 -0.01 -0.00 -0.10 -0.07 -0.05 20 1 -0.10 -0.10 0.12 -0.03 -0.06 0.13 -0.18 0.16 0.06 21 1 -0.08 -0.11 0.02 -0.03 -0.03 0.03 -0.16 -0.03 -0.06 22 1 -0.18 0.20 0.09 -0.00 0.07 -0.07 -0.08 0.09 -0.02 23 1 -0.10 0.06 0.26 0.02 -0.11 0.13 0.09 0.02 0.10 24 6 0.14 -0.05 -0.12 0.01 -0.04 0.01 0.00 -0.03 -0.07 25 6 0.11 0.05 0.06 0.00 -0.03 -0.00 0.00 -0.06 -0.08 26 1 0.29 0.19 0.11 0.07 -0.35 0.25 0.02 0.08 -0.16 27 1 0.24 -0.03 -0.21 0.04 -0.33 0.25 -0.09 0.09 -0.11 28 1 -0.12 -0.08 -0.17 0.05 -0.33 0.25 -0.03 0.10 -0.08 29 1 -0.10 0.13 0.12 0.08 -0.36 0.26 0.07 0.11 -0.15 30 1 -0.10 -0.02 -0.01 -0.00 -0.02 -0.03 -0.01 -0.11 -0.14 31 1 -0.17 -0.09 -0.09 0.05 0.03 0.02 0.14 0.04 0.03 32 1 -0.16 -0.09 -0.07 0.01 -0.00 -0.02 0.15 0.06 0.04 33 8 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.03 -0.02 0.00 34 1 0.01 -0.09 0.05 -0.03 0.16 -0.14 -0.07 0.52 -0.39 35 1 -0.01 -0.07 -0.07 0.00 0.02 0.02 -0.00 0.00 0.00 36 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 547.3313 573.1257 642.2926 Red. masses -- 2.2626 1.9109 7.1670 Frc consts -- 0.3993 0.3698 1.7420 IR Inten -- 46.7902 344.8221 6.1933 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.02 2 8 -0.06 0.03 0.05 0.11 -0.04 -0.07 0.01 -0.01 -0.01 3 6 -0.04 -0.04 -0.01 0.07 0.03 0.03 0.01 -0.02 -0.03 4 6 -0.00 -0.01 -0.02 -0.02 0.00 0.00 -0.08 -0.05 -0.05 5 6 0.01 0.02 0.03 -0.04 -0.04 -0.04 -0.09 0.03 0.05 6 6 0.04 0.00 0.03 -0.08 -0.04 -0.01 -0.01 0.02 0.03 7 6 0.06 -0.03 0.00 -0.07 0.00 0.03 -0.00 -0.04 -0.03 8 6 0.02 -0.02 -0.03 -0.01 0.05 0.01 -0.01 -0.02 -0.01 9 6 -0.01 0.04 0.03 0.00 -0.02 -0.01 0.01 -0.10 -0.07 10 6 0.00 0.02 0.02 0.02 -0.02 -0.01 0.30 -0.15 -0.09 11 6 0.01 -0.07 -0.05 0.02 0.01 0.01 0.28 0.17 0.13 12 6 -0.01 -0.05 -0.04 0.02 0.02 0.01 -0.00 0.09 0.06 13 6 -0.06 -0.07 -0.06 0.04 0.01 0.01 -0.29 0.16 0.09 14 6 -0.07 0.01 0.01 0.04 -0.02 -0.01 -0.27 -0.16 -0.13 15 1 -0.15 0.05 0.03 0.08 -0.04 -0.01 -0.17 -0.21 -0.15 16 1 -0.14 -0.12 -0.09 0.07 0.03 0.03 -0.20 0.21 0.13 17 7 0.00 0.07 0.05 -0.01 -0.01 -0.01 0.00 0.01 0.01 18 8 -0.08 0.05 0.03 -0.00 -0.02 -0.01 -0.01 0.02 0.01 19 8 0.13 0.04 0.04 -0.04 0.00 -0.00 -0.00 0.03 0.02 20 1 0.09 -0.10 -0.07 -0.01 0.03 0.01 0.17 0.21 0.16 21 1 0.07 0.05 0.03 -0.00 -0.02 -0.03 0.20 -0.21 -0.12 22 1 0.05 0.00 -0.07 -0.02 0.11 -0.05 -0.01 -0.03 -0.01 23 1 0.10 -0.06 0.00 -0.14 -0.03 0.08 0.04 -0.02 -0.06 24 6 -0.01 -0.00 -0.01 -0.04 0.01 0.02 0.09 0.06 0.06 25 6 -0.01 -0.04 -0.05 -0.03 0.06 0.08 0.09 -0.02 -0.04 26 1 -0.02 -0.02 -0.07 -0.06 0.06 0.06 0.06 -0.05 -0.05 27 1 -0.07 0.02 0.01 0.05 0.00 -0.02 0.06 0.06 0.07 28 1 0.01 0.04 0.01 -0.03 -0.04 -0.04 -0.05 0.05 0.07 29 1 0.06 0.00 -0.07 -0.13 0.04 0.05 -0.04 -0.07 -0.06 30 1 0.00 -0.06 -0.07 0.03 0.11 0.13 -0.00 -0.01 -0.01 31 1 0.09 0.03 0.02 -0.11 -0.03 -0.02 -0.01 -0.01 -0.02 32 1 0.09 0.03 0.02 -0.11 -0.03 -0.02 -0.01 -0.01 -0.02 33 8 0.04 -0.04 0.01 0.04 -0.04 0.01 0.00 -0.01 0.01 34 1 -0.09 0.68 -0.51 -0.09 0.71 -0.52 -0.01 0.04 -0.03 35 1 0.00 0.02 0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 36 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 653.0923 675.5582 707.8769 Red. masses -- 6.8845 7.0728 3.3673 Frc consts -- 1.7301 1.9018 0.9941 IR Inten -- 2.7431 45.1341 43.5299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 0.03 0.02 0.02 -0.00 -0.00 -0.00 2 8 0.02 -0.02 -0.03 0.10 -0.02 -0.05 -0.00 -0.00 0.01 3 6 0.02 -0.06 -0.07 0.03 0.02 -0.01 -0.01 0.05 -0.04 4 6 -0.26 -0.15 -0.14 -0.07 -0.03 -0.01 0.00 -0.03 0.02 5 6 -0.29 0.07 0.14 -0.08 0.02 -0.01 -0.00 0.03 -0.02 6 6 -0.02 0.05 0.08 -0.04 -0.00 0.00 0.00 -0.03 0.02 7 6 -0.03 0.03 0.06 0.06 -0.03 -0.05 -0.00 -0.03 0.03 8 6 -0.01 0.07 0.05 0.26 0.06 0.05 0.00 0.02 -0.01 9 6 -0.00 0.02 0.02 0.21 -0.01 0.01 0.01 0.12 -0.17 10 6 -0.09 0.03 0.01 -0.11 0.14 0.09 -0.01 -0.06 0.08 11 6 -0.09 -0.05 -0.04 -0.14 0.15 0.10 0.00 0.09 -0.13 12 6 0.01 -0.02 -0.02 -0.24 0.01 -0.02 -0.01 -0.07 0.10 13 6 0.10 -0.04 -0.02 -0.08 -0.15 -0.10 0.01 0.09 -0.13 14 6 0.09 0.04 0.03 -0.06 -0.20 -0.15 -0.00 -0.07 0.09 15 1 0.08 0.04 0.04 -0.28 -0.10 -0.11 -0.03 -0.30 0.42 16 1 0.09 -0.06 -0.02 0.11 -0.05 -0.02 0.01 0.05 -0.07 17 7 0.00 -0.00 -0.01 -0.07 -0.00 -0.01 -0.01 -0.13 0.18 18 8 0.00 -0.01 -0.01 0.15 0.11 0.09 0.00 0.04 -0.05 19 8 -0.01 -0.01 -0.00 0.16 -0.11 -0.07 0.00 0.04 -0.05 20 1 -0.07 -0.06 -0.04 0.01 0.09 0.07 -0.00 0.02 -0.03 21 1 -0.07 0.05 0.01 -0.35 0.03 -0.02 -0.03 -0.34 0.49 22 1 -0.07 0.14 0.01 0.32 -0.01 0.08 -0.04 -0.17 0.23 23 1 -0.09 0.02 0.10 -0.05 0.05 -0.07 -0.01 0.15 -0.12 24 6 0.28 0.16 0.15 -0.08 0.04 0.03 -0.00 0.03 -0.03 25 6 0.30 -0.05 -0.13 -0.08 0.02 0.05 0.01 -0.02 0.02 26 1 0.22 -0.09 -0.17 -0.15 -0.07 0.05 0.03 -0.13 0.10 27 1 0.23 0.17 0.17 -0.08 0.02 0.05 0.01 0.01 -0.01 28 1 -0.20 0.11 0.18 -0.06 -0.01 0.02 -0.00 0.04 -0.03 29 1 -0.18 -0.16 -0.17 -0.12 -0.08 0.06 0.02 -0.11 0.08 30 1 -0.01 -0.01 -0.01 0.06 0.10 0.12 -0.00 -0.01 -0.00 31 1 -0.05 -0.05 -0.06 -0.04 -0.00 0.00 0.00 0.00 0.00 32 1 -0.05 -0.05 -0.05 -0.04 -0.01 0.00 -0.00 -0.00 -0.01 33 8 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.02 0.01 34 1 -0.00 0.05 -0.04 0.01 -0.10 0.08 -0.01 0.03 -0.03 35 1 0.00 -0.00 -0.00 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 36 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 739.0701 768.6399 777.3735 Red. masses -- 3.0720 4.7161 5.0313 Frc consts -- 0.9887 1.6416 1.7914 IR Inten -- 15.1108 12.7874 3.2447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 0.01 0.00 0.01 0.09 0.07 0.07 2 8 -0.00 -0.02 0.02 0.02 -0.01 -0.00 0.20 -0.06 -0.12 3 6 -0.03 0.18 -0.14 -0.02 0.08 -0.06 -0.04 -0.01 0.01 4 6 0.02 -0.09 0.07 -0.00 -0.04 0.04 -0.16 0.05 0.09 5 6 -0.01 0.09 -0.08 -0.02 0.04 -0.01 -0.18 0.06 0.10 6 6 0.03 -0.18 0.13 0.02 -0.09 0.07 0.13 0.01 -0.01 7 6 -0.00 -0.01 0.01 0.02 0.05 -0.05 0.23 0.06 0.05 8 6 0.01 0.06 -0.05 0.01 -0.03 0.02 0.06 -0.05 -0.01 9 6 -0.01 -0.01 0.02 -0.02 -0.12 0.16 -0.01 0.02 -0.03 10 6 -0.00 -0.01 0.00 0.00 0.05 -0.08 -0.02 -0.06 -0.02 11 6 -0.01 -0.03 0.01 -0.01 -0.03 0.03 -0.03 -0.06 -0.05 12 6 0.01 -0.01 0.02 0.02 0.14 -0.19 0.05 -0.02 0.02 13 6 -0.00 -0.01 0.04 -0.01 -0.01 0.02 -0.06 0.07 0.04 14 6 -0.00 0.00 0.02 0.00 0.07 -0.08 -0.04 0.07 0.06 15 1 0.02 0.15 -0.20 -0.00 -0.02 0.04 -0.03 0.05 0.09 16 1 -0.00 0.10 -0.14 -0.05 -0.27 0.38 -0.17 0.02 -0.02 17 7 0.01 0.07 -0.10 -0.01 -0.20 0.29 0.05 0.02 -0.02 18 8 -0.01 -0.03 0.02 0.00 0.05 -0.09 -0.02 -0.05 -0.02 19 8 -0.01 -0.01 0.03 0.00 0.07 -0.08 -0.02 0.04 0.04 20 1 -0.01 0.06 -0.10 -0.04 -0.21 0.30 -0.11 -0.01 -0.07 21 1 0.02 0.09 -0.13 0.01 0.05 -0.08 0.04 -0.03 -0.00 22 1 -0.04 -0.20 0.27 0.05 0.26 -0.33 -0.04 -0.01 0.01 23 1 0.00 0.15 -0.12 0.02 -0.14 0.11 0.31 0.02 0.05 24 6 -0.01 0.10 -0.08 -0.01 0.02 -0.03 -0.10 -0.11 -0.12 25 6 0.02 -0.08 0.07 -0.00 -0.04 0.03 -0.10 -0.05 -0.05 26 1 0.07 -0.35 0.28 -0.00 -0.06 0.05 -0.05 -0.04 -0.04 27 1 -0.02 0.22 -0.17 -0.05 0.18 -0.14 -0.26 -0.08 -0.05 28 1 -0.03 0.27 -0.21 -0.05 0.16 -0.12 -0.39 -0.08 0.03 29 1 0.05 -0.29 0.22 0.00 -0.07 0.06 -0.19 0.03 0.14 30 1 -0.00 -0.01 -0.01 0.01 0.02 0.02 0.16 0.25 0.28 31 1 0.01 0.01 0.01 -0.00 0.00 0.01 -0.09 0.01 0.02 32 1 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.08 0.00 0.03 33 8 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.01 0.01 -0.01 34 1 0.00 0.03 -0.01 0.00 -0.02 0.02 0.01 -0.12 0.08 35 1 -0.00 -0.02 -0.02 0.01 0.03 0.02 0.00 -0.00 -0.00 36 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 805.9548 816.9868 823.8270 Red. masses -- 1.6051 1.2778 1.4088 Frc consts -- 0.6143 0.5025 0.5633 IR Inten -- 72.9690 1.4351 26.3486 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 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 0.01 -0.05 0.04 -0.00 0.01 -0.01 -0.01 0.04 -0.03 4 6 -0.01 0.02 -0.02 0.01 -0.07 0.06 0.01 -0.02 0.03 5 6 -0.00 -0.00 0.00 0.01 -0.06 0.05 -0.00 -0.00 0.02 6 6 -0.00 0.03 -0.03 0.00 0.02 -0.02 0.00 -0.00 0.00 7 6 0.00 -0.05 0.05 0.00 -0.01 0.01 -0.00 0.03 -0.02 8 6 0.02 0.09 -0.09 -0.01 0.00 -0.01 -0.03 -0.05 0.03 9 6 -0.00 -0.02 0.04 -0.00 0.00 -0.00 -0.01 -0.01 0.01 10 6 -0.00 0.02 -0.04 0.00 -0.00 0.01 0.02 0.06 -0.07 11 6 -0.01 0.01 -0.02 0.00 -0.00 0.01 0.02 0.05 -0.06 12 6 0.01 0.04 -0.06 -0.00 0.00 -0.01 -0.01 -0.03 0.04 13 6 -0.01 -0.04 0.07 0.01 0.00 -0.01 0.01 -0.03 0.03 14 6 -0.01 -0.03 0.04 0.00 0.00 -0.01 0.01 -0.02 0.03 15 1 0.03 0.32 -0.45 0.00 -0.03 0.03 0.03 0.14 -0.20 16 1 0.00 0.19 -0.27 0.01 -0.03 0.04 0.04 0.18 -0.25 17 7 0.01 -0.04 0.06 -0.01 -0.00 0.00 -0.02 0.02 -0.03 18 8 -0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.02 19 8 -0.00 0.02 -0.01 0.00 -0.00 -0.01 0.00 -0.03 -0.00 20 1 -0.04 -0.14 0.20 0.02 0.04 -0.05 0.01 -0.27 0.38 21 1 -0.02 -0.09 0.12 0.01 0.06 -0.07 -0.01 -0.33 0.50 22 1 -0.04 -0.36 0.46 -0.03 -0.02 0.02 0.00 0.22 -0.29 23 1 0.01 0.15 -0.12 0.01 0.01 -0.01 -0.01 -0.14 0.12 24 6 -0.00 0.01 -0.01 -0.01 0.04 -0.04 0.00 -0.01 -0.01 25 6 -0.01 0.03 -0.02 -0.01 0.05 -0.04 0.01 -0.02 0.00 26 1 0.01 -0.07 0.06 0.06 -0.35 0.27 0.01 0.04 -0.04 27 1 0.02 -0.16 0.13 0.04 -0.29 0.22 -0.02 0.08 -0.07 28 1 0.01 -0.10 0.07 -0.06 0.35 -0.26 -0.03 0.12 -0.08 29 1 -0.00 -0.02 0.02 -0.09 0.52 -0.39 -0.01 0.13 -0.09 30 1 0.00 -0.00 0.01 0.00 0.03 -0.01 0.00 0.01 0.01 31 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 33 8 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 34 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 35 1 -0.00 -0.03 -0.03 0.00 -0.00 -0.00 0.00 0.02 0.02 36 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 832.7699 850.0910 856.9041 Red. masses -- 4.8727 1.8621 6.7503 Frc consts -- 1.9910 0.7928 2.9204 IR Inten -- 0.8199 69.8876 67.7648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.00 -0.00 0.00 -0.02 -0.02 -0.02 2 8 -0.05 0.02 0.03 0.00 -0.02 0.02 -0.04 0.01 0.03 3 6 0.04 -0.01 0.01 -0.02 0.10 -0.08 0.04 0.04 -0.02 4 6 -0.00 -0.08 -0.09 0.00 -0.06 0.04 -0.05 -0.13 -0.12 5 6 0.03 -0.06 -0.08 0.00 -0.04 0.03 0.01 -0.11 -0.12 6 6 -0.03 -0.01 0.00 -0.01 0.09 -0.07 -0.00 0.04 -0.03 7 6 0.06 -0.02 -0.06 0.01 -0.02 0.03 0.16 0.02 0.03 8 6 0.21 0.03 0.08 0.01 0.01 -0.02 0.12 0.01 0.01 9 6 0.08 -0.01 0.03 0.01 0.03 -0.04 0.02 0.01 -0.01 10 6 -0.09 -0.01 -0.07 -0.02 0.00 0.05 0.05 -0.20 -0.12 11 6 -0.12 -0.03 -0.07 -0.01 0.01 0.02 -0.02 -0.16 -0.11 12 6 0.08 -0.02 0.05 0.01 0.02 -0.03 -0.03 0.01 -0.01 13 6 -0.11 0.05 0.02 -0.01 -0.02 0.00 -0.05 0.15 0.11 14 6 -0.09 0.00 -0.02 -0.01 -0.04 0.01 0.02 0.18 0.14 15 1 -0.16 -0.03 0.09 -0.03 0.07 -0.13 0.12 0.19 0.08 16 1 -0.22 -0.02 -0.01 0.00 0.04 -0.10 -0.16 0.13 0.04 17 7 0.17 0.03 -0.02 0.03 -0.01 0.02 -0.16 -0.01 -0.01 18 8 -0.01 -0.17 -0.11 -0.00 -0.03 -0.03 0.01 0.18 0.13 19 8 -0.04 0.16 0.12 -0.01 0.04 0.02 0.04 -0.18 -0.13 20 1 -0.31 -0.09 0.16 0.00 0.08 -0.09 -0.14 -0.09 -0.13 21 1 -0.19 -0.25 0.17 -0.02 0.11 -0.13 0.15 -0.12 -0.15 22 1 0.35 0.19 -0.18 -0.02 -0.14 0.17 0.13 -0.03 0.05 23 1 -0.02 -0.04 0.00 0.01 -0.04 0.04 0.23 0.06 -0.03 24 6 -0.01 0.10 0.09 0.01 -0.06 0.06 -0.01 0.06 0.13 25 6 -0.04 0.09 0.08 0.01 -0.08 0.07 -0.06 0.06 0.15 26 1 -0.13 -0.12 0.15 -0.09 0.49 -0.37 -0.22 0.19 -0.05 27 1 0.08 -0.04 0.16 -0.05 0.36 -0.27 0.05 0.18 -0.00 28 1 0.13 0.02 -0.07 -0.02 0.18 -0.14 0.07 -0.01 -0.15 29 1 -0.08 0.02 -0.13 -0.06 0.30 -0.24 -0.21 0.04 -0.18 30 1 -0.05 -0.07 -0.09 -0.00 0.01 -0.01 -0.04 -0.06 -0.08 31 1 0.03 -0.01 -0.01 0.01 -0.01 0.00 0.02 -0.01 -0.01 32 1 0.03 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.01 33 8 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 34 1 0.00 -0.04 0.03 -0.00 -0.00 0.00 0.00 -0.05 0.03 35 1 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 36 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 866.7120 886.2948 949.4515 Red. masses -- 2.0519 3.7895 1.1780 Frc consts -- 0.9082 1.7538 0.6257 IR Inten -- 103.6691 20.1877 700.1104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 8 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 3 6 -0.01 0.02 -0.02 0.03 -0.00 0.02 0.00 0.01 -0.01 4 6 0.01 0.00 0.03 -0.08 -0.09 -0.13 -0.00 -0.03 0.01 5 6 -0.00 0.00 0.03 -0.01 -0.10 -0.12 -0.01 0.02 -0.04 6 6 -0.01 0.04 -0.03 0.05 0.00 0.02 0.01 0.00 0.00 7 6 -0.02 -0.05 0.03 0.19 0.12 0.10 0.03 -0.04 0.04 8 6 0.01 0.10 -0.09 -0.13 -0.10 -0.12 -0.04 -0.00 0.01 9 6 -0.01 -0.10 0.14 -0.08 -0.04 0.02 -0.00 -0.01 0.01 10 6 0.01 0.04 -0.08 0.01 0.13 0.08 -0.00 0.02 -0.01 11 6 -0.00 0.01 -0.03 0.06 0.09 0.05 0.01 0.01 0.02 12 6 -0.00 -0.05 0.07 -0.00 -0.02 0.01 -0.02 0.00 -0.01 13 6 0.01 0.05 -0.05 0.04 -0.06 -0.06 0.02 -0.02 -0.00 14 6 0.01 0.07 -0.08 0.01 -0.03 -0.05 -0.00 0.00 -0.00 15 1 -0.01 -0.29 0.41 -0.00 -0.11 0.04 -0.02 -0.00 0.02 16 1 -0.02 -0.27 0.39 0.06 -0.12 0.06 0.04 0.02 -0.04 17 7 -0.01 0.04 -0.05 0.01 0.01 -0.01 0.02 -0.00 0.00 18 8 0.00 0.00 0.02 -0.00 -0.03 -0.02 -0.01 -0.00 -0.00 19 8 0.00 -0.02 0.01 -0.00 0.03 0.02 -0.00 0.00 0.00 20 1 -0.03 -0.15 0.21 0.20 -0.03 0.11 0.03 0.03 -0.04 21 1 -0.02 -0.21 0.28 0.08 0.12 0.20 -0.01 -0.02 0.04 22 1 -0.01 -0.26 0.33 -0.37 -0.21 0.14 -0.06 0.27 -0.29 23 1 -0.04 0.10 -0.10 0.42 -0.13 0.22 0.08 0.61 -0.55 24 6 0.00 -0.02 0.00 -0.01 0.05 0.06 -0.00 0.02 -0.02 25 6 0.01 -0.03 -0.00 -0.06 0.08 0.10 -0.00 -0.02 0.03 26 1 0.00 0.13 -0.12 -0.12 -0.02 0.12 -0.04 0.15 -0.11 27 1 -0.02 0.05 -0.05 0.04 0.03 0.05 0.03 -0.14 0.11 28 1 -0.01 0.03 -0.00 -0.04 -0.12 -0.14 0.00 -0.18 0.10 29 1 0.01 0.09 -0.05 -0.22 -0.16 0.01 -0.04 0.11 -0.09 30 1 0.01 0.01 0.01 -0.02 -0.03 -0.03 0.00 0.00 -0.00 31 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 32 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 33 8 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 -0.02 0.02 34 1 -0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 -0.01 0.02 35 1 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 52 53 54 A A A Frequencies -- 961.8295 973.9853 987.3827 Red. masses -- 1.3599 1.3591 1.3181 Frc consts -- 0.7412 0.7596 0.7571 IR Inten -- 164.3493 54.3811 20.5513 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 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 -0.02 0.07 -0.06 0.01 -0.03 0.02 -0.00 -0.00 -0.00 5 6 0.01 -0.10 0.07 -0.01 0.04 -0.03 0.00 -0.00 -0.00 6 6 -0.00 0.04 -0.03 -0.00 0.02 -0.01 -0.00 0.00 -0.00 7 6 0.01 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 8 6 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 9 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 10 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.03 0.03 11 6 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.04 -0.05 12 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.02 0.03 13 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.06 -0.09 14 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.05 0.08 15 1 -0.02 0.01 0.01 -0.01 0.00 0.01 0.02 0.32 -0.44 16 1 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.39 0.53 17 7 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 0.01 -0.02 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 0.02 -0.02 0.01 0.02 -0.02 -0.02 -0.22 0.32 21 1 -0.01 -0.03 0.02 -0.01 -0.02 0.01 0.00 0.14 -0.22 22 1 -0.02 0.11 -0.12 -0.01 0.04 -0.04 -0.00 0.05 -0.06 23 1 0.02 0.25 -0.22 0.02 0.13 -0.12 0.01 0.07 -0.06 24 6 0.01 -0.03 0.02 0.02 -0.10 0.08 0.00 -0.00 0.00 25 6 -0.01 0.02 -0.01 -0.02 0.08 -0.06 -0.00 0.00 -0.00 26 1 0.01 -0.10 0.08 0.06 -0.43 0.33 0.00 -0.01 0.01 27 1 -0.02 0.16 -0.13 -0.08 0.56 -0.44 0.00 0.01 -0.01 28 1 -0.08 0.57 -0.43 0.03 -0.22 0.16 -0.00 0.00 -0.00 29 1 0.05 -0.40 0.30 -0.02 0.16 -0.12 -0.00 -0.00 0.00 30 1 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 31 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 33 8 0.00 -0.01 0.01 0.00 -0.01 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 35 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 988.5430 1012.4253 1024.5771 Red. masses -- 1.3379 2.7529 2.7271 Frc consts -- 0.7703 1.6625 1.6867 IR Inten -- 7.9868 2.6637 4.7768 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 0.02 0.02 0.01 2 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.12 0.16 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.11 -0.15 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 8 6 -0.00 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 -0.00 9 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.01 -0.06 0.08 -0.03 0.15 0.10 0.00 -0.00 -0.00 11 6 0.01 0.07 -0.09 -0.02 -0.17 -0.12 -0.00 0.00 0.00 12 6 -0.00 -0.01 0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.04 0.05 -0.04 0.17 0.12 -0.00 -0.00 -0.00 14 6 0.00 0.04 -0.05 -0.01 -0.15 -0.11 0.00 0.00 0.00 15 1 -0.02 -0.20 0.28 0.28 -0.27 -0.20 -0.01 0.01 0.00 16 1 0.02 0.19 -0.27 0.25 0.32 0.26 -0.02 -0.01 -0.01 17 7 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 8 -0.00 -0.00 0.00 -0.00 0.01 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 -0.38 0.54 0.28 -0.32 -0.18 -0.01 0.01 0.00 21 1 0.02 0.30 -0.46 0.25 0.30 0.20 -0.00 -0.00 -0.00 22 1 -0.00 0.01 -0.01 0.01 0.04 -0.04 -0.01 0.00 -0.00 23 1 0.01 0.05 -0.05 -0.00 0.07 -0.07 0.04 -0.01 0.00 24 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.12 0.15 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.11 -0.15 26 1 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.30 -0.29 -0.30 27 1 -0.00 0.01 -0.01 -0.01 0.02 -0.00 -0.23 0.19 0.27 28 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.24 -0.24 -0.28 29 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.31 0.18 0.30 30 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 0.03 31 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 32 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -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 35 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 1038.8138 1118.9561 1132.1789 Red. masses -- 6.7851 2.2718 1.3608 Frc consts -- 4.3140 1.6759 1.0277 IR Inten -- 160.9225 3594.6594 50.3439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.26 -0.29 0.00 -0.00 -0.00 0.02 -0.00 -0.01 2 8 0.20 0.24 0.27 0.01 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.22 0.05 0.02 -0.03 0.00 0.01 -0.02 0.02 0.02 4 6 -0.01 0.03 0.04 -0.01 -0.01 -0.01 -0.04 -0.02 -0.01 5 6 -0.06 0.02 0.04 0.01 -0.01 -0.01 0.04 -0.02 -0.03 6 6 -0.02 0.01 0.01 0.01 0.01 0.00 -0.01 0.03 0.04 7 6 0.03 0.01 0.02 -0.02 -0.01 0.03 -0.00 0.00 -0.00 8 6 0.02 -0.02 -0.01 0.06 -0.02 0.00 -0.01 0.00 0.00 9 6 0.01 -0.01 -0.00 -0.07 0.01 -0.00 -0.02 0.06 0.04 10 6 0.00 0.00 0.00 -0.01 0.05 0.04 0.04 -0.04 -0.02 11 6 -0.00 0.00 0.00 -0.03 0.03 0.02 -0.03 -0.02 -0.02 12 6 0.01 -0.00 -0.00 0.27 0.01 0.03 -0.03 0.03 0.02 13 6 -0.01 0.00 -0.00 -0.02 -0.03 -0.02 0.05 -0.02 -0.01 14 6 0.00 0.01 0.00 -0.00 -0.07 -0.05 -0.04 -0.02 -0.02 15 1 -0.01 0.01 0.01 0.15 -0.13 -0.09 -0.29 0.08 0.04 16 1 -0.04 -0.02 -0.01 -0.43 -0.26 -0.21 0.43 0.17 0.15 17 7 -0.01 -0.00 -0.00 -0.09 -0.00 -0.01 0.01 0.01 0.00 18 8 0.00 -0.00 -0.00 -0.01 0.04 0.03 0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 -0.01 -0.04 -0.03 -0.00 0.00 0.00 20 1 -0.01 0.00 0.00 -0.55 0.26 0.16 -0.31 0.10 0.05 21 1 0.00 -0.00 0.00 0.18 0.16 0.11 0.27 0.07 0.06 22 1 0.00 -0.00 -0.03 0.14 0.01 -0.08 0.15 -0.05 -0.02 23 1 0.07 0.05 -0.03 -0.01 0.12 -0.09 0.17 -0.06 -0.03 24 6 -0.13 -0.07 -0.06 -0.01 -0.00 0.00 -0.04 -0.02 -0.01 25 6 0.02 -0.06 -0.08 0.02 0.00 -0.00 0.05 -0.01 -0.02 26 1 -0.20 -0.18 -0.19 0.14 0.06 0.05 0.34 0.14 0.11 27 1 -0.33 -0.02 0.01 -0.10 0.03 0.03 -0.28 0.03 0.09 28 1 -0.13 0.00 0.01 0.03 0.01 -0.01 0.23 0.07 0.05 29 1 -0.21 0.07 0.14 -0.01 -0.01 -0.01 -0.26 0.02 0.08 30 1 -0.15 -0.14 -0.15 0.01 0.02 0.02 0.04 0.05 0.06 31 1 -0.12 -0.14 -0.21 -0.00 0.01 0.00 -0.05 -0.01 -0.02 32 1 -0.11 -0.19 -0.17 -0.00 -0.00 0.01 -0.04 -0.02 -0.00 33 8 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 36 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 1135.2902 1168.4213 1188.7210 Red. masses -- 1.3972 1.2712 1.8501 Frc consts -- 1.0610 1.0225 1.5403 IR Inten -- 12.6131 1.3324 2857.4039 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.00 -0.02 0.11 -0.08 -0.01 -0.02 -0.03 2 8 -0.00 -0.01 -0.01 0.01 -0.05 0.04 0.05 0.02 0.02 3 6 -0.02 0.02 0.02 -0.00 -0.00 0.00 -0.08 -0.02 -0.01 4 6 -0.04 -0.02 -0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.02 5 6 0.05 -0.01 -0.03 0.00 -0.00 0.00 -0.02 -0.02 -0.02 6 6 -0.04 0.02 0.04 0.00 -0.00 -0.00 0.07 -0.00 -0.02 7 6 -0.01 0.02 0.02 -0.00 -0.00 0.00 -0.03 -0.01 0.00 8 6 0.01 -0.02 -0.02 0.00 0.00 -0.00 0.03 -0.00 0.01 9 6 0.04 -0.05 -0.03 -0.00 0.00 -0.00 -0.06 0.01 -0.00 10 6 -0.03 0.02 0.01 0.00 -0.00 -0.00 0.05 -0.02 -0.01 11 6 0.02 0.01 0.01 0.00 -0.00 0.00 -0.02 0.00 0.00 12 6 -0.02 -0.02 -0.02 0.00 0.00 -0.00 -0.09 -0.00 -0.01 13 6 -0.05 0.03 0.02 0.00 -0.00 0.00 -0.02 -0.01 -0.01 14 6 0.04 0.03 0.02 -0.00 0.00 -0.00 0.05 0.02 0.02 15 1 0.25 -0.05 -0.02 -0.00 0.00 0.00 0.25 -0.07 -0.03 16 1 -0.33 -0.11 -0.10 0.00 0.00 0.00 0.01 0.01 0.01 17 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 -0.00 -0.01 18 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.06 -0.04 19 8 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.05 0.06 0.04 20 1 0.34 -0.12 -0.07 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 21 1 -0.26 -0.10 -0.07 0.00 0.00 -0.00 0.20 0.06 0.04 22 1 0.01 -0.01 -0.03 -0.00 -0.00 0.00 0.06 0.01 -0.02 23 1 -0.03 0.05 0.00 -0.00 0.00 -0.00 -0.10 0.04 -0.02 24 6 -0.05 -0.02 -0.01 -0.00 0.00 -0.00 -0.02 0.03 0.05 25 6 0.06 -0.01 -0.03 -0.00 0.00 -0.00 0.00 0.02 0.03 26 1 0.44 0.18 0.14 -0.00 -0.01 0.00 0.26 0.16 0.15 27 1 -0.32 0.04 0.11 0.00 -0.00 0.00 -0.32 0.11 0.18 28 1 0.28 0.09 0.08 -0.00 0.00 -0.00 -0.41 -0.20 -0.20 29 1 -0.26 0.03 0.09 0.00 -0.02 0.01 0.47 -0.10 -0.22 30 1 0.04 0.05 0.06 0.04 -0.22 0.18 0.03 0.07 0.08 31 1 -0.05 -0.01 -0.01 -0.24 -0.53 -0.34 -0.00 0.01 -0.01 32 1 -0.04 -0.02 -0.00 0.28 0.25 0.55 -0.00 -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 0.00 35 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 36 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 1193.3065 1200.8331 1215.5973 Red. masses -- 2.0414 1.4374 2.3782 Frc consts -- 1.7127 1.2212 2.0705 IR Inten -- 1000.7687 7.8164 23.8354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.11 -0.04 -0.08 -0.02 0.00 0.01 2 8 -0.03 -0.01 -0.01 -0.02 0.03 0.05 0.02 -0.00 -0.00 3 6 0.04 0.01 0.01 -0.08 0.01 0.03 0.01 -0.01 -0.02 4 6 0.01 0.02 0.02 -0.01 -0.02 -0.02 -0.11 -0.02 -0.01 5 6 -0.01 0.01 0.01 0.03 -0.00 -0.01 0.08 0.04 0.03 6 6 -0.11 0.01 0.03 0.02 0.01 0.01 0.20 -0.01 -0.05 7 6 0.00 0.04 0.06 -0.01 -0.01 -0.01 -0.02 -0.09 -0.07 8 6 0.03 -0.04 -0.03 -0.00 0.01 0.01 -0.01 0.09 0.07 9 6 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.15 0.04 0.02 10 6 0.07 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.03 -0.02 11 6 -0.05 -0.00 -0.00 0.01 0.00 0.00 0.03 0.03 0.02 12 6 -0.10 -0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.00 13 6 -0.05 -0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.03 -0.02 14 6 0.06 0.02 0.02 0.00 -0.00 -0.00 0.02 -0.01 -0.01 15 1 0.33 -0.09 -0.05 0.03 -0.02 -0.01 0.42 -0.18 -0.11 16 1 -0.15 -0.05 -0.05 -0.00 -0.00 -0.00 -0.00 -0.04 -0.03 17 7 -0.10 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 18 8 0.06 -0.06 -0.04 -0.00 0.00 0.00 0.01 -0.01 -0.01 19 8 0.05 0.06 0.05 -0.00 -0.00 -0.00 0.01 0.01 0.01 20 1 -0.19 0.06 0.03 0.04 -0.01 -0.01 0.13 -0.02 -0.00 21 1 0.38 0.14 0.11 -0.04 -0.02 -0.01 0.02 -0.01 -0.01 22 1 0.16 -0.07 -0.07 0.04 -0.00 0.00 0.16 0.05 0.04 23 1 0.17 0.08 -0.04 0.02 -0.02 -0.01 -0.15 -0.09 -0.03 24 6 0.02 -0.03 -0.04 0.04 0.01 0.00 0.01 0.01 0.01 25 6 0.00 -0.02 -0.03 -0.04 -0.01 -0.01 -0.04 0.02 0.04 26 1 -0.21 -0.13 -0.13 -0.17 -0.08 -0.07 -0.32 -0.12 -0.08 27 1 0.43 -0.12 -0.23 0.20 -0.03 -0.07 -0.14 0.05 0.08 28 1 0.25 0.13 0.12 0.14 0.05 0.04 0.28 0.13 0.12 29 1 -0.20 0.06 0.12 0.06 -0.03 -0.06 -0.51 0.05 0.17 30 1 -0.02 -0.04 -0.05 0.28 0.43 0.49 -0.05 -0.09 -0.10 31 1 0.01 -0.00 0.01 -0.38 -0.05 -0.13 0.07 0.01 0.02 32 1 0.01 0.01 0.00 -0.36 -0.20 -0.03 0.07 0.03 0.01 33 8 0.00 0.01 -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 0.00 35 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 67 68 69 A A A Frequencies -- 1247.6417 1252.9026 1268.4279 Red. masses -- 1.9927 1.5426 3.4279 Frc consts -- 1.8275 1.4267 3.2495 IR Inten -- 5087.7220 81.7377 50.3444 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 0.00 0.01 0.10 0.04 0.04 2 8 -0.04 -0.01 0.00 0.02 -0.00 -0.01 -0.20 -0.04 -0.01 3 6 0.06 0.02 0.01 -0.01 0.02 0.02 0.29 0.08 0.04 4 6 0.04 -0.00 -0.01 0.03 0.00 -0.00 0.09 -0.03 -0.06 5 6 -0.04 -0.01 -0.01 -0.04 -0.03 -0.03 -0.10 0.01 0.04 6 6 -0.02 0.01 0.02 -0.05 0.04 0.06 0.05 0.03 0.03 7 6 0.02 -0.03 -0.06 0.01 0.01 0.01 -0.02 -0.01 0.00 8 6 -0.05 0.07 0.05 0.01 0.04 0.03 0.02 -0.01 -0.01 9 6 0.04 0.02 0.02 -0.10 0.07 0.04 -0.04 0.02 0.01 10 6 0.02 -0.00 0.00 -0.06 -0.04 -0.03 -0.01 -0.01 -0.01 11 6 -0.02 0.00 0.00 0.04 0.01 0.01 0.01 0.00 0.00 12 6 -0.11 0.00 -0.01 0.03 0.02 0.02 0.05 0.00 0.01 13 6 -0.02 -0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.00 14 6 0.04 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 -0.00 -0.00 15 1 0.47 -0.20 -0.11 0.16 -0.11 -0.06 -0.05 0.01 0.01 16 1 -0.33 -0.17 -0.14 0.10 0.02 0.02 0.11 0.05 0.04 17 7 0.17 0.00 0.01 -0.01 0.00 0.00 -0.09 -0.00 -0.01 18 8 -0.05 0.04 0.02 -0.00 0.00 0.00 0.03 -0.02 -0.01 19 8 -0.05 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.02 0.02 20 1 -0.31 0.13 0.07 0.29 -0.09 -0.05 0.11 -0.04 -0.02 21 1 0.28 0.13 0.11 -0.28 -0.16 -0.11 -0.12 -0.06 -0.05 22 1 -0.09 0.06 0.09 0.53 -0.13 -0.05 0.09 -0.03 -0.02 23 1 0.34 -0.21 -0.05 0.51 -0.10 -0.11 -0.19 0.06 0.02 24 6 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 -0.05 -0.06 25 6 0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.02 0.01 0.01 26 1 0.09 0.04 0.03 0.07 0.02 0.01 -0.14 -0.08 -0.08 27 1 -0.13 0.01 0.05 0.17 -0.05 -0.09 -0.51 0.05 0.15 28 1 -0.17 -0.07 -0.07 -0.12 -0.06 -0.08 -0.36 -0.10 -0.07 29 1 0.09 -0.01 -0.03 0.12 -0.02 -0.04 -0.10 0.01 0.04 30 1 0.02 0.02 0.02 -0.04 -0.05 -0.05 0.09 0.06 0.06 31 1 -0.06 -0.03 -0.02 0.06 0.01 0.02 -0.30 -0.10 -0.08 32 1 -0.06 -0.03 -0.02 0.06 0.03 0.01 -0.29 -0.11 -0.07 33 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 35 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 36 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 1309.2863 1313.2414 1333.6676 Red. masses -- 2.7149 2.5898 1.7500 Frc consts -- 2.7421 2.6315 1.8339 IR Inten -- 19.8810 452.0542 9.4321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.03 0.00 0.01 2 8 0.03 -0.00 -0.01 0.03 0.00 -0.01 0.03 -0.01 -0.02 3 6 -0.04 0.04 0.06 -0.03 0.04 0.06 -0.03 0.09 0.12 4 6 -0.01 -0.04 -0.05 0.02 -0.04 -0.05 0.03 -0.02 -0.03 5 6 0.00 -0.02 -0.03 0.00 -0.02 -0.03 -0.06 -0.04 -0.04 6 6 0.14 0.07 0.08 0.09 0.10 0.11 0.01 0.02 0.02 7 6 -0.13 0.09 0.08 -0.08 -0.08 -0.08 -0.01 0.00 0.01 8 6 -0.07 -0.10 -0.10 -0.08 0.08 0.06 0.04 0.00 0.01 9 6 0.13 0.08 0.07 0.12 -0.03 -0.01 -0.05 -0.06 -0.05 10 6 0.03 -0.00 -0.00 0.02 0.02 0.01 -0.02 -0.02 -0.01 11 6 0.01 -0.04 -0.03 -0.04 -0.02 -0.02 -0.03 0.02 0.01 12 6 -0.04 0.00 -0.00 0.05 0.01 0.01 -0.02 0.07 0.05 13 6 -0.06 0.01 0.00 -0.00 0.03 0.02 0.05 -0.01 -0.00 14 6 0.04 -0.03 -0.02 0.02 -0.01 -0.01 0.00 -0.00 -0.00 15 1 0.11 -0.06 -0.03 -0.26 0.12 0.06 -0.28 0.12 0.07 16 1 -0.04 0.02 0.02 -0.18 -0.05 -0.05 -0.21 -0.14 -0.12 17 7 0.07 0.00 0.01 -0.12 -0.00 -0.01 0.04 0.02 0.01 18 8 -0.02 0.02 0.01 0.04 -0.03 -0.02 -0.00 -0.00 -0.00 19 8 -0.02 -0.02 -0.01 0.04 0.03 0.03 -0.02 -0.02 -0.02 20 1 -0.30 0.09 0.04 0.00 -0.04 -0.03 0.33 -0.14 -0.08 21 1 -0.22 -0.13 -0.11 -0.09 -0.04 -0.03 0.40 0.19 0.15 22 1 0.45 -0.29 -0.18 -0.46 0.20 0.12 0.13 -0.02 -0.01 23 1 -0.42 0.19 0.13 0.46 -0.28 -0.16 -0.12 0.04 0.03 24 6 0.07 -0.02 -0.04 0.06 -0.03 -0.05 0.07 -0.02 -0.03 25 6 -0.05 -0.01 -0.00 -0.07 -0.03 -0.02 -0.02 -0.02 -0.02 26 1 -0.17 -0.07 -0.05 -0.01 0.01 0.01 -0.21 -0.12 -0.11 27 1 -0.04 0.00 0.02 0.08 -0.03 -0.06 -0.29 0.06 0.13 28 1 -0.12 -0.09 -0.09 -0.14 -0.10 -0.09 0.29 0.13 0.11 29 1 -0.13 -0.02 0.00 -0.26 0.01 0.07 0.22 -0.06 -0.12 30 1 -0.04 -0.04 -0.05 -0.04 -0.05 -0.06 -0.04 -0.03 -0.03 31 1 0.07 0.02 0.02 0.06 0.02 0.02 0.08 0.01 0.02 32 1 0.07 0.03 0.01 0.06 0.03 0.02 0.07 0.04 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 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 1336.9701 1352.2719 1379.8436 Red. masses -- 1.9660 2.3036 2.1755 Frc consts -- 2.0706 2.4819 2.4405 IR Inten -- 40.5669 13.0148 27.4461 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 2 8 -0.02 0.01 0.02 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 3 6 0.03 -0.07 -0.10 0.00 0.02 0.03 0.02 -0.02 -0.03 4 6 -0.03 0.01 0.02 -0.05 0.02 0.03 -0.09 0.01 0.03 5 6 0.06 0.03 0.03 -0.01 0.00 0.00 0.05 0.02 0.02 6 6 0.03 -0.01 -0.01 -0.03 -0.09 -0.10 0.05 -0.04 -0.06 7 6 -0.04 0.02 0.02 0.04 0.01 0.01 -0.10 0.04 0.04 8 6 -0.02 -0.02 -0.02 -0.10 -0.01 -0.01 -0.07 0.03 0.02 9 6 0.03 0.03 0.02 0.09 0.13 0.10 0.06 -0.10 -0.07 10 6 -0.03 -0.04 -0.03 -0.01 -0.03 -0.02 0.04 0.04 0.03 11 6 -0.02 -0.03 -0.02 0.03 -0.06 -0.04 -0.07 0.03 0.02 12 6 -0.02 0.14 0.10 0.01 0.08 0.06 0.01 -0.08 -0.06 13 6 0.01 -0.01 -0.01 -0.05 -0.01 -0.01 0.04 0.05 0.04 14 6 0.05 -0.05 -0.03 0.06 -0.06 -0.04 -0.02 0.02 0.01 15 1 -0.33 0.11 0.06 0.02 -0.04 -0.03 -0.17 0.08 0.05 16 1 -0.37 -0.21 -0.18 -0.13 -0.05 -0.05 -0.07 -0.01 -0.01 17 7 0.01 0.04 0.03 -0.06 0.03 0.02 0.00 -0.05 -0.03 18 8 0.02 -0.02 -0.02 0.04 -0.04 -0.02 -0.02 0.02 0.01 19 8 -0.03 -0.03 -0.02 0.00 -0.00 -0.00 0.02 0.02 0.02 20 1 0.34 -0.18 -0.11 -0.07 -0.02 -0.02 0.01 -0.00 -0.00 21 1 0.27 0.10 0.08 -0.25 -0.15 -0.12 0.03 0.03 0.03 22 1 0.16 -0.08 -0.04 -0.23 0.03 0.02 0.56 -0.18 -0.09 23 1 0.02 0.02 0.00 0.25 -0.04 -0.04 0.54 -0.10 -0.12 24 6 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.04 -0.01 -0.01 25 6 0.02 0.02 0.03 0.07 0.03 0.02 0.08 0.05 0.04 26 1 0.14 0.09 0.08 -0.26 -0.14 -0.13 -0.25 -0.12 -0.11 27 1 0.22 -0.05 -0.10 -0.36 0.07 0.16 -0.18 0.02 0.06 28 1 -0.30 -0.13 -0.12 0.36 0.17 0.17 -0.03 -0.01 -0.02 29 1 -0.22 0.05 0.10 0.39 -0.07 -0.17 0.20 -0.05 -0.11 30 1 0.03 0.03 0.03 -0.00 0.02 0.02 0.01 0.02 0.02 31 1 -0.07 -0.01 -0.02 0.03 -0.01 0.00 -0.01 -0.01 -0.01 32 1 -0.07 -0.03 -0.00 0.02 0.01 -0.02 -0.01 -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 0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 35 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 1436.2497 1449.4867 1473.4515 Red. masses -- 8.2535 2.9135 1.3027 Frc consts -- 10.0311 3.6065 1.6663 IR Inten -- 423.9754 64.4646 68.5812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.02 0.00 0.01 -0.04 -0.06 -0.06 2 8 -0.00 -0.00 -0.00 -0.01 -0.02 -0.03 -0.03 -0.01 -0.01 3 6 0.00 0.01 0.01 -0.00 0.07 0.09 0.01 -0.01 -0.02 4 6 -0.03 -0.00 0.00 -0.15 -0.04 -0.01 0.05 -0.00 -0.01 5 6 0.03 0.00 -0.00 0.17 0.01 -0.02 -0.03 0.01 0.02 6 6 0.00 0.01 0.01 -0.02 0.08 0.11 -0.01 -0.01 -0.02 7 6 -0.02 0.00 0.00 -0.03 -0.02 -0.02 -0.02 0.01 0.01 8 6 0.00 0.00 0.00 0.10 -0.02 -0.01 0.01 0.00 0.00 9 6 0.01 -0.10 -0.07 -0.03 -0.00 -0.00 0.00 -0.02 -0.01 10 6 0.18 0.09 0.07 -0.06 -0.02 -0.02 -0.04 -0.00 -0.00 11 6 -0.09 -0.02 -0.02 0.05 0.00 0.01 0.04 0.00 0.00 12 6 0.01 -0.04 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.00 13 6 0.09 -0.02 -0.01 -0.07 -0.03 -0.03 -0.05 -0.01 -0.01 14 6 -0.20 0.08 0.05 0.04 0.02 0.01 0.04 0.01 0.01 15 1 0.40 -0.17 -0.10 0.05 0.01 0.01 -0.02 0.04 0.03 16 1 0.11 -0.01 -0.00 0.15 0.08 0.07 0.07 0.06 0.05 17 7 -0.04 0.45 0.32 0.02 0.00 0.00 0.00 0.02 0.02 18 8 0.12 -0.18 -0.12 -0.01 0.01 0.00 0.00 -0.01 -0.00 19 8 -0.09 -0.18 -0.14 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 20 1 -0.06 -0.03 -0.03 0.01 0.03 0.02 -0.03 0.04 0.02 21 1 -0.36 -0.18 -0.15 0.11 0.07 0.06 0.05 0.05 0.04 22 1 0.13 -0.04 -0.02 -0.32 0.12 0.06 0.01 0.00 0.00 23 1 0.06 -0.02 -0.02 -0.09 -0.01 -0.01 0.11 -0.02 -0.02 24 6 -0.02 -0.01 -0.01 -0.14 -0.05 -0.03 0.02 -0.01 -0.01 25 6 0.03 0.01 0.00 0.18 0.03 -0.00 0.01 0.02 0.02 26 1 -0.06 -0.04 -0.04 -0.31 -0.23 -0.24 -0.06 -0.02 -0.01 27 1 0.01 -0.02 -0.03 0.17 -0.12 -0.19 -0.11 0.02 0.05 28 1 -0.05 -0.04 -0.04 -0.29 -0.22 -0.23 -0.05 0.00 0.01 29 1 0.05 -0.02 -0.04 0.25 -0.12 -0.21 -0.17 0.04 0.09 30 1 0.00 0.01 0.01 0.01 0.07 0.09 0.10 0.30 0.36 31 1 0.01 -0.01 -0.00 0.13 -0.04 0.01 0.25 0.48 0.18 32 1 0.01 0.00 -0.01 0.11 0.04 -0.06 0.31 0.11 0.46 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 -0.00 35 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 79 80 81 A A A Frequencies -- 1475.3828 1486.1534 1496.3014 Red. masses -- 2.8690 1.0447 1.0697 Frc consts -- 3.6796 1.3595 1.4111 IR Inten -- 96.2996 13.0300 89.9582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 0.01 -0.04 0.04 0.05 -0.01 -0.02 2 8 -0.02 -0.02 -0.02 0.00 -0.01 0.01 0.02 -0.00 -0.01 3 6 0.02 0.02 0.03 -0.00 -0.00 0.00 -0.02 0.00 0.01 4 6 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 5 6 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 6 6 -0.03 0.02 0.03 -0.00 -0.00 -0.00 -0.01 0.01 0.01 7 6 0.07 -0.02 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.02 -0.02 -0.02 -0.00 0.00 0.00 0.01 -0.01 -0.00 9 6 -0.01 0.08 0.06 0.00 -0.00 -0.00 -0.00 0.01 0.01 10 6 0.17 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 11 6 -0.17 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 -0.01 0.03 0.02 0.00 -0.00 -0.00 0.00 0.01 0.00 13 6 0.19 0.03 0.04 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 14 6 -0.15 -0.03 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.12 -0.16 -0.11 0.00 -0.00 -0.00 0.03 -0.02 -0.01 16 1 -0.25 -0.21 -0.17 0.00 0.00 0.00 0.01 -0.00 -0.00 17 7 -0.00 -0.08 -0.06 -0.00 0.00 0.00 0.00 -0.01 -0.00 18 8 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 8 0.02 0.03 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 0.16 -0.16 -0.10 0.00 0.00 0.00 0.03 -0.02 -0.01 21 1 -0.19 -0.19 -0.15 0.00 0.00 0.00 -0.00 -0.01 -0.01 22 1 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.01 0.01 23 1 -0.27 0.05 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.04 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 25 6 0.04 0.00 -0.01 0.00 0.00 -0.00 0.02 0.01 0.00 26 1 -0.04 -0.05 -0.05 -0.00 -0.00 0.00 -0.04 -0.03 -0.03 27 1 0.06 -0.03 -0.06 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 28 1 -0.09 -0.05 -0.05 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 29 1 0.00 -0.01 -0.02 0.00 -0.02 0.01 0.05 -0.01 -0.03 30 1 0.07 0.24 0.29 -0.09 0.57 -0.43 -0.08 -0.28 -0.37 31 1 0.24 0.22 0.10 -0.48 -0.04 -0.05 -0.41 0.46 0.11 32 1 0.26 0.09 0.20 0.48 0.14 -0.06 -0.29 -0.07 0.53 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 35 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 37 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 82 83 84 A A A Frequencies -- 1514.7751 1540.2230 1565.6958 Red. masses -- 2.2331 2.3978 3.4005 Frc consts -- 3.0189 3.3514 4.9115 IR Inten -- 42.2027 642.4758 771.6677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 2 8 0.01 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.00 -0.00 3 6 -0.03 -0.02 -0.02 0.14 0.05 0.03 -0.08 0.02 0.05 4 6 0.03 -0.00 -0.01 -0.10 0.03 0.06 0.04 -0.03 -0.05 5 6 0.00 0.01 0.01 -0.04 -0.05 -0.06 0.07 0.04 0.04 6 6 -0.01 -0.01 -0.01 0.12 0.02 0.00 -0.12 -0.01 0.01 7 6 -0.06 0.03 0.02 0.02 -0.02 -0.02 0.19 -0.05 -0.05 8 6 0.01 -0.04 -0.03 -0.09 0.03 0.01 -0.18 0.07 0.03 9 6 0.13 0.03 0.03 0.08 -0.01 -0.00 0.10 0.04 0.04 10 6 -0.01 -0.06 -0.05 -0.05 -0.02 -0.02 -0.13 -0.07 -0.06 11 6 -0.14 0.06 0.04 -0.02 0.03 0.02 0.02 0.08 0.06 12 6 0.12 0.03 0.03 0.05 -0.02 -0.01 0.04 -0.14 -0.09 13 6 -0.07 -0.09 -0.07 -0.03 -0.01 -0.01 0.03 0.07 0.05 14 6 -0.10 0.06 0.04 -0.01 0.02 0.01 -0.00 -0.03 -0.02 15 1 0.47 -0.17 -0.09 0.10 -0.03 -0.01 -0.05 -0.01 -0.01 16 1 0.35 0.12 0.11 0.09 0.05 0.04 -0.09 0.02 0.01 17 7 0.01 -0.02 -0.01 -0.02 0.01 0.01 -0.06 0.05 0.03 18 8 -0.02 0.02 0.01 0.01 -0.01 -0.00 0.02 -0.03 -0.02 19 8 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.41 -0.17 -0.10 0.11 -0.02 -0.01 0.10 0.05 0.04 21 1 0.33 0.10 0.09 0.20 0.10 0.08 0.36 0.19 0.14 22 1 -0.20 0.03 0.01 0.15 -0.05 -0.02 0.39 -0.13 -0.04 23 1 0.15 -0.02 -0.02 -0.19 0.00 0.04 -0.44 0.06 0.12 24 6 0.05 -0.01 -0.02 -0.09 0.04 0.07 0.01 -0.01 -0.02 25 6 -0.00 0.02 0.03 -0.08 -0.08 -0.08 0.04 0.01 0.01 26 1 -0.08 -0.02 -0.00 0.34 0.13 0.10 -0.11 -0.07 -0.06 27 1 -0.14 0.03 0.07 0.41 -0.05 -0.15 -0.10 0.01 0.03 28 1 -0.03 -0.01 0.01 0.30 0.10 0.08 -0.29 -0.12 -0.12 29 1 -0.11 0.02 0.06 0.40 -0.07 -0.17 -0.18 0.00 0.04 30 1 0.00 -0.00 -0.00 0.01 0.07 0.08 -0.02 -0.04 -0.05 31 1 0.01 -0.10 -0.03 0.05 0.17 0.06 -0.03 -0.01 -0.01 32 1 -0.01 -0.01 -0.10 0.08 0.03 0.17 -0.03 -0.01 -0.01 33 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 34 1 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 35 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.07 0.01 -0.00 36 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 37 1 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.05 0.05 85 86 87 A A A Frequencies -- 1581.9216 1604.4493 1626.6377 Red. masses -- 4.9423 5.7237 1.1214 Frc consts -- 7.2871 8.6812 1.7482 IR Inten -- 504.3988 259.7164 82.5473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 2 8 0.01 -0.00 -0.00 0.02 -0.02 -0.03 0.00 0.00 0.00 3 6 -0.03 0.02 0.04 -0.06 0.19 0.27 0.00 -0.00 -0.01 4 6 0.01 -0.02 -0.03 0.14 -0.11 -0.17 -0.01 0.00 0.00 5 6 0.04 0.03 0.03 0.04 0.12 0.14 0.00 -0.00 -0.00 6 6 -0.06 -0.01 -0.00 0.05 -0.18 -0.24 -0.01 0.01 0.01 7 6 0.11 -0.03 -0.04 -0.03 0.03 0.04 0.02 -0.01 -0.01 8 6 -0.14 0.08 0.05 0.01 -0.01 -0.01 -0.02 0.01 0.01 9 6 0.08 -0.18 -0.13 -0.04 0.00 -0.00 -0.00 -0.01 -0.01 10 6 -0.02 0.11 0.07 0.08 0.01 0.01 0.02 0.00 0.00 11 6 0.14 -0.15 -0.09 -0.07 0.01 0.00 -0.02 0.00 -0.00 12 6 -0.02 0.25 0.18 0.02 0.00 0.00 0.01 0.00 0.00 13 6 -0.01 -0.13 -0.10 -0.07 -0.01 -0.01 -0.02 -0.01 -0.01 14 6 -0.14 0.12 0.07 0.07 -0.01 -0.00 0.02 0.00 0.00 15 1 0.34 -0.08 -0.04 -0.07 0.05 0.03 -0.01 0.02 0.01 16 1 0.19 -0.05 -0.02 0.05 0.05 0.04 0.02 0.02 0.01 17 7 -0.04 -0.08 -0.06 0.03 0.00 0.00 0.00 -0.00 -0.00 18 8 0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 19 8 0.01 0.04 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 20 1 -0.28 0.03 -0.00 0.06 -0.05 -0.03 0.01 -0.01 -0.01 21 1 -0.16 0.04 0.02 -0.09 -0.08 -0.06 -0.01 -0.01 -0.01 22 1 0.49 -0.13 -0.04 -0.00 -0.01 -0.01 0.05 -0.01 -0.01 23 1 -0.21 0.01 0.05 0.29 -0.02 -0.06 -0.05 0.01 0.01 24 6 0.00 0.00 -0.00 -0.17 0.10 0.16 0.01 -0.00 -0.01 25 6 0.01 -0.00 -0.01 0.01 -0.11 -0.14 -0.00 0.00 0.00 26 1 -0.02 -0.02 -0.02 0.19 -0.03 -0.07 -0.01 -0.00 0.00 27 1 -0.02 0.00 0.01 0.36 -0.01 -0.08 -0.02 0.00 0.00 28 1 -0.17 -0.07 -0.07 -0.29 -0.03 0.01 -0.01 -0.01 -0.01 29 1 -0.08 -0.01 0.01 -0.39 -0.02 0.05 0.01 -0.00 -0.00 30 1 -0.01 -0.02 -0.02 -0.03 -0.06 -0.06 0.00 0.00 0.00 31 1 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 32 1 -0.01 -0.00 0.01 -0.01 0.01 -0.01 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 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.08 0.01 -0.00 0.08 -0.01 0.00 0.72 -0.10 0.01 36 8 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.06 -0.02 0.03 37 1 -0.03 -0.05 0.06 0.03 0.05 -0.05 0.24 0.42 -0.47 88 89 90 A A A Frequencies -- 1632.2172 1638.3487 3020.1189 Red. masses -- 4.7403 5.4825 1.0329 Frc consts -- 7.4407 8.6704 5.5506 IR Inten -- 278.8422 93.3904 93.3704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.00 -0.03 -0.04 2 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.03 -0.04 -0.04 -0.16 -0.06 -0.04 0.00 0.00 -0.00 4 6 0.02 0.02 0.02 0.24 0.02 -0.02 0.00 0.00 0.00 5 6 -0.04 -0.03 -0.03 -0.27 -0.10 -0.08 0.00 0.00 0.00 6 6 -0.02 0.05 0.06 0.19 0.06 0.04 -0.00 -0.00 -0.00 7 6 0.13 -0.07 -0.06 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 8 6 -0.12 0.07 0.05 -0.03 0.01 0.01 -0.00 0.00 0.00 9 6 -0.10 -0.03 -0.03 0.05 -0.00 0.00 0.00 0.00 0.00 10 6 0.23 0.05 0.05 -0.06 -0.01 -0.01 -0.00 -0.00 -0.00 11 6 -0.23 0.03 0.00 0.05 -0.01 -0.00 0.00 -0.00 -0.00 12 6 0.09 0.02 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.25 -0.06 -0.06 0.05 0.01 0.01 0.00 0.00 0.00 14 6 0.25 -0.02 0.00 -0.06 0.01 0.00 -0.00 0.00 0.00 15 1 -0.21 0.19 0.12 0.06 -0.04 -0.03 -0.00 -0.00 -0.00 16 1 0.20 0.18 0.14 -0.03 -0.03 -0.03 0.00 -0.00 -0.00 17 7 0.05 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 18 8 -0.02 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.19 -0.16 -0.10 -0.04 0.03 0.02 0.00 0.00 0.00 21 1 -0.18 -0.16 -0.13 0.07 0.05 0.04 0.00 0.00 0.00 22 1 0.25 -0.04 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.29 0.02 0.04 -0.08 -0.01 0.02 0.00 0.00 0.00 24 6 -0.02 -0.02 -0.02 -0.28 -0.01 0.05 -0.00 -0.00 -0.00 25 6 0.06 0.04 0.03 0.28 0.09 0.06 -0.00 -0.00 -0.00 26 1 -0.09 -0.04 -0.03 -0.24 -0.18 -0.18 0.00 0.00 0.00 27 1 -0.02 -0.03 -0.03 0.28 -0.12 -0.22 0.00 0.00 0.00 28 1 0.05 0.01 -0.00 0.34 0.19 0.19 -0.00 -0.00 -0.00 29 1 0.01 0.02 0.02 -0.20 0.11 0.18 -0.01 -0.01 -0.01 30 1 0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.32 -0.02 -0.09 31 1 -0.01 -0.02 -0.01 -0.04 -0.09 -0.03 -0.07 -0.24 0.62 32 1 -0.01 -0.00 -0.02 -0.05 -0.02 -0.09 -0.22 0.63 -0.05 33 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 35 1 -0.29 0.03 0.00 0.08 -0.01 -0.00 0.00 0.00 -0.00 36 8 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 37 1 -0.10 -0.17 0.19 0.03 0.04 -0.05 0.00 -0.00 0.00 91 92 93 A A A Frequencies -- 3083.0710 3139.9149 3148.0959 Red. masses -- 1.1071 1.1013 1.0871 Frc consts -- 6.2001 6.3975 6.3477 IR Inten -- 44.8220 28.1049 21.1686 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.06 -0.08 0.01 0.04 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 -0.01 0.01 0.01 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 0.01 0.01 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.06 -0.05 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 0.01 0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.06 -0.05 16 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.33 0.69 0.61 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.06 -0.07 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 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.08 -0.07 -0.10 29 1 0.00 0.00 -0.00 0.01 0.02 0.02 0.01 0.01 0.01 30 1 0.00 -0.02 0.01 0.91 -0.05 -0.25 -0.01 0.00 0.00 31 1 0.09 0.24 -0.66 0.01 0.09 -0.20 -0.00 -0.00 0.00 32 1 -0.24 0.66 -0.04 0.06 -0.21 0.03 -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 35 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 36 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 3164.8083 3169.9067 3180.4014 Red. masses -- 1.0882 1.0896 1.0883 Frc consts -- 6.4215 6.4507 6.4855 IR Inten -- 12.3427 15.9140 16.4392 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 0.01 0.01 0.02 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.04 -0.06 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 -0.01 -0.00 -0.00 -0.01 -0.01 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 0.01 0.01 -0.00 0.00 0.00 14 6 -0.00 -0.00 -0.00 -0.04 -0.06 -0.05 -0.00 -0.00 -0.00 15 1 0.00 0.01 0.01 0.42 0.71 0.53 0.01 0.02 0.02 16 1 0.00 -0.00 -0.00 0.08 -0.10 -0.07 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 0.01 0.01 -0.00 -0.00 -0.00 21 1 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 22 1 -0.00 -0.01 -0.01 0.03 0.06 0.05 0.05 0.10 0.09 23 1 -0.01 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 24 6 -0.03 -0.05 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.01 25 6 -0.02 0.02 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.01 26 1 0.22 -0.18 -0.28 -0.00 0.00 0.00 -0.09 0.07 0.11 27 1 0.39 0.54 0.62 -0.00 -0.01 -0.01 0.04 0.06 0.06 28 1 0.01 -0.01 -0.01 0.02 -0.02 -0.03 -0.49 0.43 0.67 29 1 0.01 0.01 0.02 0.00 0.00 0.01 -0.11 -0.15 -0.18 30 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 31 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 32 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 -0.00 35 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 36 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 97 98 99 A A A Frequencies -- 3184.7029 3189.9799 3207.2130 Red. masses -- 1.0935 1.0888 1.0880 Frc consts -- 6.5344 6.5281 6.5937 IR Inten -- 17.3133 1.3345 17.7908 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 -0.01 -0.01 -0.01 5 6 -0.01 0.01 0.01 -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 0.01 0.02 0.02 -0.02 -0.05 -0.06 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 0.04 -0.06 -0.04 0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.01 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 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 16 1 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 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 -0.00 -0.00 -0.00 -0.11 -0.18 -0.13 -0.09 -0.15 -0.11 21 1 -0.01 0.02 0.01 -0.49 0.65 0.42 -0.13 0.18 0.11 22 1 -0.01 -0.02 -0.02 -0.02 -0.04 -0.03 0.03 0.06 0.05 23 1 -0.01 -0.02 -0.03 -0.09 -0.18 -0.21 0.29 0.57 0.66 24 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 0.04 -0.04 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 1 -0.50 0.41 0.63 0.02 -0.01 -0.02 -0.01 0.01 0.01 27 1 0.17 0.23 0.26 -0.01 -0.02 -0.02 0.02 0.03 0.03 28 1 0.09 -0.08 -0.13 0.00 -0.00 -0.00 -0.02 0.02 0.03 29 1 0.02 0.03 0.04 -0.00 -0.00 -0.00 0.07 0.10 0.12 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 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 36 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 100 101 102 A A A Frequencies -- 3207.9571 3216.3521 3216.8731 Red. masses -- 1.0916 1.0922 1.0929 Frc consts -- 6.6189 6.6569 6.6635 IR Inten -- 14.6072 2.7796 0.9316 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 -0.03 -0.05 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.01 -0.01 -0.02 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 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.01 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 0.01 -0.01 -0.01 -0.01 0.01 0.01 11 6 -0.00 -0.00 -0.00 -0.03 -0.05 -0.03 0.02 0.04 0.03 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 0.03 -0.04 -0.03 0.04 -0.05 -0.03 14 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 15 1 -0.00 -0.00 -0.00 0.04 0.06 0.04 0.05 0.08 0.06 16 1 0.00 -0.00 -0.00 -0.35 0.44 0.29 -0.42 0.52 0.35 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 0.02 0.03 0.02 0.32 0.53 0.39 -0.26 -0.43 -0.32 21 1 0.02 -0.03 -0.02 -0.12 0.15 0.10 0.11 -0.14 -0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.05 -0.10 -0.12 0.03 0.06 0.06 -0.03 -0.06 -0.07 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 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.14 0.12 0.18 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 1 0.40 0.56 0.65 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.02 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.01 0.02 -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 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 103 104 105 A A A Frequencies -- 3657.3102 3803.7758 3852.7438 Red. masses -- 1.0568 1.0672 1.0714 Frc consts -- 8.3289 9.0976 9.3697 IR Inten -- 644.6685 18.2515 114.9946 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 -0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 23 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 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 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 31 1 -0.00 -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 -0.06 0.00 0.02 -0.00 -0.00 0.00 34 1 -0.00 0.00 0.00 0.96 -0.02 -0.27 0.00 0.00 -0.00 35 1 -0.06 -0.66 0.71 -0.00 -0.00 0.00 -0.04 -0.14 0.15 36 8 0.02 0.04 -0.04 0.00 0.00 -0.00 -0.05 0.03 -0.02 37 1 -0.20 0.09 -0.07 -0.00 0.00 -0.00 0.90 -0.31 0.21 ------------------- - 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 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 8 and mass 15.99491 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 290.10285 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2005.24180******************** X 0.99999 0.00331 0.00324 Y -0.00355 0.99698 0.07761 Z -0.00297 -0.07762 0.99698 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04319 0.00463 0.00451 Rotational constants (GHZ): 0.90001 0.09642 0.09388 1 imaginary frequencies ignored. Zero-point vibrational energy 739151.9 (Joules/Mol) 176.66154 (Kcal/Mol) Warning -- explicit consideration of 34 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.09 37.29 41.96 49.59 67.22 (Kelvin) 90.89 97.33 98.19 120.68 135.05 145.40 168.15 205.11 229.27 255.97 299.47 330.10 356.88 361.28 387.59 442.19 479.13 570.80 584.74 608.60 614.45 625.30 667.62 706.80 719.83 775.76 779.96 787.49 824.60 924.12 939.65 971.98 1018.48 1063.36 1105.90 1118.47 1159.59 1175.46 1185.30 1198.17 1223.09 1232.89 1247.01 1275.18 1366.05 1383.86 1401.35 1420.62 1422.29 1456.65 1474.14 1494.62 1609.93 1628.95 1633.43 1681.10 1710.30 1716.90 1727.73 1748.97 1795.08 1802.65 1824.98 1883.77 1889.46 1918.85 1923.60 1945.62 1985.29 2066.44 2085.49 2119.97 2122.75 2138.24 2152.84 2179.42 2216.04 2252.69 2276.03 2308.44 2340.37 2348.40 2357.22 4345.28 4435.85 4517.64 4529.41 4553.45 4560.79 4575.89 4582.08 4589.67 4614.46 4615.53 4627.61 4628.36 5262.05 5472.79 5543.24 Zero-point correction= 0.281528 (Hartree/Particle) Thermal correction to Energy= 0.304112 Thermal correction to Enthalpy= 0.305056 Thermal correction to Gibbs Free Energy= 0.225851 Sum of electronic and zero-point Energies= -1012.141142 Sum of electronic and thermal Energies= -1012.118557 Sum of electronic and thermal Enthalpies= -1012.117613 Sum of electronic and thermal Free Energies= -1012.196819 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 190.833 80.508 166.702 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.893 Rotational 0.889 2.981 34.933 Vibrational 189.056 74.546 88.876 Vibration 1 0.593 1.985 6.480 Vibration 2 0.593 1.985 6.119 Vibration 3 0.593 1.984 5.885 Vibration 4 0.594 1.983 5.554 Vibration 5 0.595 1.979 4.952 Vibration 6 0.597 1.972 4.355 Vibration 7 0.598 1.970 4.221 Vibration 8 0.598 1.969 4.203 Vibration 9 0.601 1.960 3.798 Vibration 10 0.603 1.954 3.578 Vibration 11 0.604 1.948 3.434 Vibration 12 0.608 1.935 3.151 Vibration 13 0.616 1.911 2.769 Vibration 14 0.621 1.892 2.557 Vibration 15 0.628 1.870 2.350 Vibration 16 0.641 1.828 2.060 Vibration 17 0.652 1.796 1.883 Vibration 18 0.662 1.766 1.744 Vibration 19 0.663 1.761 1.723 Vibration 20 0.674 1.729 1.600 Vibration 21 0.697 1.660 1.377 Vibration 22 0.715 1.610 1.245 Vibration 23 0.763 1.477 0.975 Vibration 24 0.771 1.456 0.939 Vibration 25 0.785 1.420 0.882 Vibration 26 0.789 1.411 0.868 Vibration 27 0.795 1.395 0.844 Vibration 28 0.822 1.330 0.754 Vibration 29 0.847 1.269 0.680 Vibration 30 0.856 1.249 0.657 Vibration 31 0.894 1.163 0.567 Vibration 32 0.897 1.157 0.561 Vibration 33 0.903 1.146 0.550 Vibration 34 0.929 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.130557-103 -103.884201 -239.202213 Total V=0 0.407020D+26 25.609616 58.968319 Vib (Bot) 0.699113-119 -119.155453 -274.365569 Vib (Bot) 1 0.958432D+01 0.981561 2.260128 Vib (Bot) 2 0.798927D+01 0.902507 2.078100 Vib (Bot) 3 0.709902D+01 0.851198 1.959956 Vib (Bot) 4 0.600479D+01 0.778498 1.792558 Vib (Bot) 5 0.442632D+01 0.646043 1.487569 Vib (Bot) 6 0.326750D+01 0.514216 1.184025 Vib (Bot) 7 0.304966D+01 0.484251 1.115029 Vib (Bot) 8 0.302293D+01 0.480429 1.106228 Vib (Bot) 9 0.245373D+01 0.389827 0.897610 Vib (Bot) 10 0.218893D+01 0.340233 0.783414 Vib (Bot) 11 0.203032D+01 0.307565 0.708194 Vib (Bot) 12 0.174984D+01 0.242998 0.559524 Vib (Bot) 13 0.142537D+01 0.153927 0.354430 Vib (Bot) 14 0.126894D+01 0.103443 0.238185 Vib (Bot) 15 0.112975D+01 0.052984 0.122000 Vib (Bot) 16 0.954946D+00 -0.020021 -0.046100 Vib (Bot) 17 0.858663D+00 -0.066177 -0.152378 Vib (Bot) 18 0.787574D+00 -0.103709 -0.238798 Vib (Bot) 19 0.776853D+00 -0.109661 -0.252505 Vib (Bot) 20 0.717634D+00 -0.144097 -0.331795 Vib (Bot) 21 0.616215D+00 -0.210268 -0.484160 Vib (Bot) 22 0.560031D+00 -0.251788 -0.579762 Vib (Bot) 23 0.450345D+00 -0.346455 -0.797742 Vib (Bot) 24 0.436485D+00 -0.360031 -0.829001 Vib (Bot) 25 0.414157D+00 -0.382835 -0.881510 Vib (Bot) 26 0.408923D+00 -0.388359 -0.894229 Vib (Bot) 27 0.399467D+00 -0.398519 -0.917623 Vib (Bot) 28 0.365333D+00 -0.437311 -1.006945 Vib (Bot) 29 0.337147D+00 -0.472180 -1.087235 Vib (Bot) 30 0.328416D+00 -0.483575 -1.113473 Vib (Bot) 31 0.294069D+00 -0.531550 -1.223940 Vib (Bot) 32 0.291682D+00 -0.535090 -1.232091 Vib (Bot) 33 0.287457D+00 -0.541428 -1.246683 Vib (Bot) 34 0.267707D+00 -0.572341 -1.317863 Vib (V=0) 0.217954D+11 10.338364 23.804963 Vib (V=0) 1 0.100974D+02 1.004207 2.312273 Vib (V=0) 2 0.850491D+01 0.929670 2.140643 Vib (V=0) 3 0.761660D+01 0.881761 2.030330 Vib (V=0) 4 0.652557D+01 0.814619 1.875729 Vib (V=0) 5 0.495447D+01 0.694997 1.600290 Vib (V=0) 6 0.380553D+01 0.580416 1.336456 Vib (V=0) 7 0.359037D+01 0.555139 1.278256 Vib (V=0) 8 0.356400D+01 0.551938 1.270885 Vib (V=0) 9 0.300416D+01 0.477722 1.099997 Vib (V=0) 10 0.274531D+01 0.438592 1.009895 Vib (V=0) 11 0.259098D+01 0.413464 0.952037 Vib (V=0) 12 0.231987D+01 0.365464 0.841513 Vib (V=0) 13 0.201052D+01 0.303309 0.698394 Vib (V=0) 14 0.186390D+01 0.270422 0.622670 Vib (V=0) 15 0.173545D+01 0.239413 0.551268 Vib (V=0) 16 0.157793D+01 0.198086 0.456111 Vib (V=0) 17 0.149363D+01 0.174243 0.401210 Vib (V=0) 18 0.143288D+01 0.156211 0.359689 Vib (V=0) 19 0.142385D+01 0.153464 0.353365 Vib (V=0) 20 0.137464D+01 0.138190 0.318194 Vib (V=0) 21 0.129355D+01 0.111783 0.257390 Vib (V=0) 22 0.125076D+01 0.097173 0.223748 Vib (V=0) 23 0.117291D+01 0.069265 0.159489 Vib (V=0) 24 0.116372D+01 0.065847 0.151618 Vib (V=0) 25 0.114925D+01 0.060415 0.139110 Vib (V=0) 26 0.114592D+01 0.059156 0.136211 Vib (V=0) 27 0.113998D+01 0.056897 0.131011 Vib (V=0) 28 0.111925D+01 0.048926 0.112657 Vib (V=0) 29 0.110305D+01 0.042595 0.098078 Vib (V=0) 30 0.109821D+01 0.040686 0.093683 Vib (V=0) 31 0.108007D+01 0.033450 0.077022 Vib (V=0) 32 0.107886D+01 0.032965 0.075905 Vib (V=0) 33 0.107674D+01 0.032112 0.073940 Vib (V=0) 34 0.106716D+01 0.028228 0.064998 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.194215D+09 8.288282 19.084474 Rotational 0.961545D+07 6.982970 16.078882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001029 0.000004567 -0.000004553 2 8 -0.000000324 0.000004241 -0.000002430 3 6 0.000001160 0.000002654 -0.000001683 4 6 -0.000000088 0.000003581 -0.000003038 5 6 -0.000000203 0.000002657 -0.000001495 6 6 -0.000000232 -0.000000031 0.000000268 7 6 -0.000000368 0.000005185 0.000000943 8 6 -0.000001912 -0.000003083 -0.000001020 9 6 0.000001662 -0.000001159 0.000000702 10 6 0.000000436 -0.000002631 0.000003241 11 6 0.000000674 -0.000003603 0.000003764 12 6 0.000000175 -0.000003464 0.000002448 13 6 -0.000000279 -0.000001925 0.000000279 14 6 -0.000000457 -0.000000792 -0.000000754 15 1 -0.000000914 0.000000090 -0.000002110 16 1 -0.000000856 -0.000001975 -0.000000777 17 7 0.000000683 -0.000004194 0.000003504 18 8 -0.000001266 -0.000004880 0.000001576 19 8 0.000000271 -0.000005509 0.000005240 20 1 0.000001060 -0.000004634 0.000005380 21 1 0.000000747 -0.000002580 0.000004339 22 1 0.000000800 0.000000984 -0.000000994 23 1 0.000001672 -0.000001970 0.000003748 24 6 0.000000567 -0.000000003 0.000001109 25 6 0.000000363 0.000001089 0.000000108 26 1 0.000000529 0.000000428 0.000000896 27 1 0.000000892 -0.000001058 0.000002671 28 1 0.000000238 0.000003391 -0.000002362 29 1 -0.000000404 0.000004976 -0.000004216 30 1 -0.000000596 0.000005423 -0.000004886 31 1 0.000000129 0.000006880 -0.000004279 32 1 -0.000001353 0.000004547 -0.000006067 33 8 0.000002700 0.000002493 0.000003741 34 1 0.000002880 0.000002539 0.000003931 35 1 -0.000002164 -0.000002033 -0.000002139 36 8 -0.000003342 -0.000004684 -0.000002309 37 1 -0.000001851 -0.000005517 -0.000002775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006880 RMS 0.000002775 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002320 RMS 0.000000430 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 --- -0.01130 0.00017 0.00091 0.00219 0.00320 Eigenvalues --- 0.00383 0.00484 0.00533 0.00545 0.00728 Eigenvalues --- 0.00886 0.00973 0.01227 0.01260 0.01286 Eigenvalues --- 0.01411 0.01514 0.01544 0.01728 0.01754 Eigenvalues --- 0.01804 0.01907 0.02004 0.02101 0.02114 Eigenvalues --- 0.02179 0.02353 0.02396 0.02486 0.02611 Eigenvalues --- 0.02713 0.02799 0.02809 0.03031 0.03120 Eigenvalues --- 0.03602 0.07185 0.08518 0.08558 0.08654 Eigenvalues --- 0.09974 0.10889 0.10944 0.11157 0.11442 Eigenvalues --- 0.11449 0.11798 0.11910 0.12553 0.12629 Eigenvalues --- 0.12758 0.14410 0.14743 0.14796 0.17197 Eigenvalues --- 0.17753 0.18014 0.18271 0.18675 0.19327 Eigenvalues --- 0.19665 0.19885 0.21264 0.21999 0.22199 Eigenvalues --- 0.22602 0.24581 0.27334 0.29849 0.30900 Eigenvalues --- 0.32064 0.32589 0.32899 0.33154 0.34200 Eigenvalues --- 0.34245 0.35156 0.35416 0.35534 0.35588 Eigenvalues --- 0.35912 0.36067 0.36236 0.36350 0.36555 Eigenvalues --- 0.36666 0.37356 0.38711 0.39608 0.40831 Eigenvalues --- 0.41289 0.43779 0.43817 0.44346 0.45324 Eigenvalues --- 0.45893 0.47732 0.48755 0.49224 0.50010 Eigenvalues --- 0.51771 0.51921 0.52249 0.53300 0.65935 Eigenvectors required to have negative eigenvalues: R16 A25 D26 D37 D23 1 -0.86655 0.17612 0.14198 -0.14118 0.12948 D33 D35 D32 D36 D22 1 0.12815 -0.12281 0.12130 -0.11595 -0.10691 Angle between quadratic step and forces= 79.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005643 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69962 0.00000 0.00000 0.00000 0.00000 2.69962 R2 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R3 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R4 2.06482 -0.00000 0.00000 -0.00000 -0.00000 2.06482 R5 2.57431 0.00000 0.00000 0.00000 0.00000 2.57431 R6 2.64048 0.00000 0.00000 0.00000 0.00000 2.64048 R7 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R8 2.62734 -0.00000 0.00000 -0.00000 -0.00000 2.62734 R9 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R10 2.64319 -0.00000 0.00000 0.00000 0.00000 2.64319 R11 2.04622 0.00000 0.00000 -0.00000 -0.00000 2.04622 R12 2.76822 0.00000 0.00000 0.00000 0.00000 2.76823 R13 2.65406 -0.00000 0.00000 -0.00000 -0.00000 2.65405 R14 2.61147 0.00000 0.00000 0.00000 0.00000 2.61148 R15 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R16 4.19366 0.00000 0.00000 0.00003 0.00003 4.19369 R17 2.69896 0.00000 0.00000 0.00001 0.00001 2.69896 R18 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R19 4.38085 -0.00000 0.00000 -0.00003 -0.00003 4.38082 R20 2.68859 -0.00000 0.00000 -0.00000 -0.00000 2.68859 R21 2.68780 -0.00000 0.00000 -0.00000 -0.00000 2.68779 R22 2.59623 0.00000 0.00000 0.00000 0.00000 2.59623 R23 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R24 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65228 R25 2.04198 -0.00000 0.00000 -0.00000 -0.00000 2.04198 R26 2.65181 -0.00000 0.00000 -0.00000 -0.00000 2.65181 R27 2.68948 -0.00000 0.00000 0.00000 0.00000 2.68949 R28 2.59563 -0.00000 0.00000 0.00000 0.00000 2.59563 R29 2.04178 0.00000 0.00000 0.00000 0.00000 2.04178 R30 2.04811 0.00000 0.00000 0.00000 0.00000 2.04811 R31 2.35274 0.00000 0.00000 -0.00000 -0.00000 2.35274 R32 2.35279 0.00000 0.00000 -0.00000 -0.00000 2.35279 R33 2.61356 -0.00000 0.00000 -0.00000 -0.00000 2.61356 R34 2.04878 0.00000 0.00000 0.00000 0.00000 2.04878 R35 2.04704 0.00000 0.00000 -0.00000 -0.00000 2.04704 R36 1.82450 0.00000 0.00000 0.00000 0.00000 1.82450 R37 1.83761 0.00000 0.00000 0.00000 0.00000 1.83761 R38 1.82260 0.00000 0.00000 0.00000 0.00000 1.82260 A1 1.84635 0.00000 0.00000 -0.00000 -0.00000 1.84635 A2 1.93979 0.00000 0.00000 0.00000 0.00000 1.93979 A3 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A4 1.91120 -0.00000 0.00000 -0.00000 -0.00000 1.91120 A5 1.91133 -0.00000 0.00000 0.00000 0.00000 1.91133 A6 1.91449 -0.00000 0.00000 0.00000 0.00000 1.91449 A7 2.06741 0.00000 0.00000 0.00000 0.00000 2.06742 A8 2.17365 0.00000 0.00000 0.00000 0.00000 2.17365 A9 2.02612 -0.00000 0.00000 -0.00000 -0.00000 2.02611 A10 2.08341 0.00000 0.00000 0.00000 0.00000 2.08342 A11 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A12 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A13 2.08102 0.00000 0.00000 0.00000 0.00000 2.08102 A14 2.12605 0.00000 0.00000 0.00000 0.00000 2.12605 A15 2.06096 0.00000 0.00000 0.00000 0.00000 2.06096 A16 2.09612 -0.00000 0.00000 -0.00000 -0.00000 2.09612 A17 2.15596 -0.00000 0.00000 -0.00000 -0.00000 2.15596 A18 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A20 2.16198 -0.00000 0.00000 -0.00001 -0.00001 2.16197 A21 1.98906 0.00000 0.00000 0.00001 0.00001 1.98907 A22 1.66978 0.00000 0.00000 0.00002 0.00002 1.66980 A23 2.06720 0.00000 0.00000 -0.00000 -0.00000 2.06719 A24 1.91344 -0.00000 0.00000 -0.00000 -0.00000 1.91344 A25 1.43384 0.00000 0.00000 0.00000 0.00000 1.43385 A26 2.18906 -0.00000 0.00000 -0.00001 -0.00001 2.18905 A27 2.07476 0.00000 0.00000 0.00001 0.00001 2.07477 A28 1.55533 -0.00000 0.00000 -0.00006 -0.00006 1.55526 A29 2.01596 -0.00000 0.00000 -0.00001 -0.00001 2.01596 A30 1.65211 0.00000 0.00000 0.00002 0.00002 1.65213 A31 1.58180 0.00000 0.00000 0.00006 0.00006 1.58185 A32 2.16093 -0.00000 0.00000 -0.00000 -0.00000 2.16093 A33 2.08579 0.00000 0.00000 0.00000 0.00000 2.08579 A34 2.03646 0.00000 0.00000 0.00000 0.00000 2.03646 A35 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A36 2.09126 -0.00000 0.00000 -0.00000 -0.00000 2.09126 A37 2.06889 0.00000 0.00000 0.00000 0.00000 2.06890 A38 2.09384 -0.00000 0.00000 -0.00000 -0.00000 2.09384 A39 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A40 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A41 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A42 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A43 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A44 2.08649 -0.00000 0.00000 -0.00000 -0.00000 2.08649 A45 2.08699 -0.00000 0.00000 0.00000 0.00000 2.08699 A46 2.10970 0.00000 0.00000 0.00000 0.00000 2.10970 A47 2.13093 -0.00000 0.00000 -0.00000 -0.00000 2.13093 A48 2.07156 0.00000 0.00000 0.00000 0.00000 2.07156 A49 2.08070 0.00000 0.00000 0.00000 0.00000 2.08070 A50 2.07740 -0.00000 0.00000 -0.00000 -0.00000 2.07740 A51 2.07839 0.00000 0.00000 0.00000 0.00000 2.07839 A52 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A53 2.12370 -0.00000 0.00000 -0.00000 -0.00000 2.12370 A54 2.07991 0.00000 0.00000 -0.00000 -0.00000 2.07991 A55 2.07957 0.00000 0.00000 0.00000 0.00000 2.07957 A56 2.09543 0.00000 0.00000 -0.00000 -0.00000 2.09543 A57 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 A58 2.11120 -0.00000 0.00000 0.00000 0.00000 2.11120 A59 1.68392 0.00000 0.00000 0.00000 0.00000 1.68393 A60 1.82567 -0.00000 0.00000 -0.00001 -0.00001 1.82566 A61 3.15407 0.00000 0.00000 0.00014 0.00014 3.15421 A62 3.05649 -0.00000 0.00000 -0.00007 -0.00007 3.05642 D1 3.13632 -0.00000 0.00000 -0.00003 -0.00003 3.13630 D2 -1.07388 -0.00000 0.00000 -0.00003 -0.00003 -1.07391 D3 1.06340 -0.00000 0.00000 -0.00003 -0.00003 1.06337 D4 0.00710 0.00000 0.00000 0.00004 0.00004 0.00714 D5 -3.13646 0.00000 0.00000 0.00004 0.00004 -3.13642 D6 -3.13728 0.00000 0.00000 -0.00000 -0.00000 -3.13728 D7 0.00638 -0.00000 0.00000 -0.00000 -0.00000 0.00638 D8 0.00634 -0.00000 0.00000 0.00000 0.00000 0.00634 D9 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D10 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D11 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 D12 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D13 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D14 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D15 -3.13240 -0.00000 0.00000 -0.00001 -0.00001 -3.13241 D16 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D17 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D18 3.12145 0.00000 0.00000 0.00000 0.00000 3.12145 D19 -0.00704 0.00000 0.00000 0.00000 0.00000 -0.00703 D20 -0.03126 0.00000 0.00000 0.00000 0.00000 -0.03125 D21 3.12344 0.00000 0.00000 0.00001 0.00001 3.12345 D22 -0.38436 -0.00000 0.00000 0.00003 0.00003 -0.38433 D23 -3.13910 0.00000 0.00000 0.00004 0.00004 -3.13906 D24 1.67948 -0.00000 0.00000 0.00003 0.00003 1.67952 D25 2.74390 -0.00000 0.00000 0.00003 0.00003 2.74392 D26 -0.01085 0.00000 0.00000 0.00004 0.00004 -0.01081 D27 -1.47545 -0.00000 0.00000 0.00003 0.00003 -1.47542 D28 0.01148 -0.00000 0.00000 -0.00000 -0.00000 0.01147 D29 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13337 D30 -3.11760 -0.00000 0.00000 -0.00000 -0.00000 -3.11760 D31 0.02074 0.00000 0.00000 -0.00000 -0.00000 0.02074 D32 -2.99775 0.00000 0.00000 -0.00001 -0.00001 -2.99776 D33 0.23668 0.00000 0.00000 -0.00000 -0.00000 0.23667 D34 -1.33815 0.00000 0.00000 -0.00003 -0.00003 -1.33819 D35 -0.25904 -0.00000 0.00000 -0.00002 -0.00002 -0.25907 D36 2.97539 -0.00000 0.00000 -0.00002 -0.00002 2.97537 D37 1.40056 -0.00000 0.00000 -0.00005 -0.00005 1.40051 D38 1.34012 -0.00000 0.00000 -0.00003 -0.00003 1.34010 D39 -1.70864 -0.00000 0.00000 -0.00002 -0.00002 -1.70865 D40 2.99972 -0.00000 0.00000 -0.00005 -0.00005 2.99967 D41 -2.80480 0.00000 0.00000 -0.00000 -0.00000 -2.80480 D42 -0.55235 -0.00000 0.00000 -0.00001 -0.00001 -0.55236 D43 1.49788 -0.00000 0.00000 -0.00001 -0.00001 1.49787 D44 -0.00448 0.00000 0.00000 0.00004 0.00004 -0.00445 D45 3.14114 0.00000 0.00000 0.00003 0.00003 3.14118 D46 3.04704 0.00000 0.00000 0.00003 0.00003 3.04707 D47 -0.09052 0.00000 0.00000 0.00003 0.00003 -0.09049 D48 -1.61421 0.00000 0.00000 0.00010 0.00010 -1.61411 D49 1.53141 0.00000 0.00000 0.00010 0.00010 1.53151 D50 -2.41274 0.00000 0.00000 -0.00029 -0.00029 -2.41304 D51 -0.22086 -0.00000 0.00000 -0.00030 -0.00030 -0.22116 D52 1.79572 -0.00000 0.00000 -0.00030 -0.00030 1.79541 D53 3.13492 -0.00000 0.00000 -0.00000 -0.00000 3.13492 D54 -0.01513 0.00000 0.00000 0.00000 0.00000 -0.01513 D55 -0.01060 -0.00000 0.00000 0.00000 0.00000 -0.01060 D56 3.12253 0.00000 0.00000 0.00000 0.00000 3.12254 D57 -3.13634 0.00000 0.00000 0.00000 0.00000 -3.13634 D58 0.00378 -0.00000 0.00000 0.00000 0.00000 0.00378 D59 0.00900 0.00000 0.00000 -0.00000 -0.00000 0.00900 D60 -3.13406 -0.00000 0.00000 -0.00000 -0.00000 -3.13406 D61 0.00542 -0.00000 0.00000 -0.00000 -0.00000 0.00542 D62 3.13988 -0.00000 0.00000 0.00000 0.00000 3.13988 D63 -3.12782 -0.00000 0.00000 -0.00000 -0.00000 -3.12783 D64 0.00664 -0.00000 0.00000 -0.00000 -0.00000 0.00664 D65 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D66 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D67 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D68 0.00398 0.00000 0.00000 0.00000 0.00000 0.00398 D69 -0.00348 -0.00000 0.00000 -0.00000 -0.00000 -0.00348 D70 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D71 -3.14013 -0.00000 0.00000 -0.00000 -0.00000 -3.14013 D72 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D73 -3.13885 0.00000 0.00000 0.00001 0.00001 -3.13884 D74 0.00347 0.00000 0.00000 0.00001 0.00001 0.00348 D75 -0.00219 0.00000 0.00000 0.00001 0.00001 -0.00218 D76 3.14013 0.00000 0.00000 0.00001 0.00001 3.14015 D77 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 D78 3.14087 0.00000 0.00000 0.00000 0.00000 3.14088 D79 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D80 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D81 -0.00712 0.00000 0.00000 0.00000 0.00000 -0.00712 D82 3.13489 0.00000 0.00000 0.00000 0.00000 3.13489 D83 3.13772 0.00000 0.00000 0.00000 0.00000 3.13772 D84 -0.00346 -0.00000 0.00000 0.00000 0.00000 -0.00346 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000343 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-3.132664D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4286 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3623 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R7 R(3,25) 1.3988 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3903 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0807 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3987 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0828 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4649 -DE/DX = 0.0 ! ! R13 R(6,24) 1.4045 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3819 -DE/DX = 0.0 ! ! R15 R(7,23) 1.0794 -DE/DX = 0.0 ! ! R16 R(7,33) 2.2192 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4282 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0848 -DE/DX = 0.0 ! ! R19 R(8,35) 2.3182 -DE/DX = 0.0 ! ! R20 R(9,10) 1.4227 -DE/DX = 0.0 ! ! R21 R(9,14) 1.4223 -DE/DX = 0.0 ! ! R22 R(10,11) 1.3739 -DE/DX = 0.0 ! ! R23 R(10,21) 1.0817 -DE/DX = 0.0 ! ! R24 R(11,12) 1.4035 -DE/DX = 0.0 ! ! R25 R(11,20) 1.0806 -DE/DX = 0.0 ! ! R26 R(12,13) 1.4033 -DE/DX = 0.0 ! ! R27 R(12,17) 1.4232 -DE/DX = 0.0 ! ! R28 R(13,14) 1.3735 -DE/DX = 0.0 ! ! R29 R(13,16) 1.0805 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R31 R(17,18) 1.245 -DE/DX = 0.0 ! ! R32 R(17,19) 1.245 -DE/DX = 0.0 ! ! R33 R(24,25) 1.383 -DE/DX = 0.0 ! ! R34 R(24,27) 1.0842 -DE/DX = 0.0 ! ! R35 R(25,26) 1.0832 -DE/DX = 0.0 ! ! R36 R(33,34) 0.9655 -DE/DX = 0.0 ! ! R37 R(35,36) 0.9724 -DE/DX = 0.0 ! ! R38 R(36,37) 0.9645 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.788 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.142 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.1196 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5038 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.5112 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.6923 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4541 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5411 -DE/DX = 0.0 ! ! A9 A(2,3,25) 116.0879 -DE/DX = 0.0 ! ! A10 A(4,3,25) 119.3709 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.7585 -DE/DX = 0.0 ! ! A12 A(3,4,29) 121.0079 -DE/DX = 0.0 ! ! A13 A(5,4,29) 119.2335 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.8135 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.0845 -DE/DX = 0.0 ! ! A16 A(6,5,28) 120.099 -DE/DX = 0.0 ! ! A17 A(5,6,7) 123.5273 -DE/DX = 0.0 ! ! A18 A(5,6,24) 117.3154 -DE/DX = 0.0 ! ! A19 A(7,6,24) 119.1531 -DE/DX = 0.0 ! ! A20 A(6,7,8) 123.8722 -DE/DX = 0.0 ! ! A21 A(6,7,23) 113.9647 -DE/DX = 0.0 ! ! A22 A(6,7,33) 95.6714 -DE/DX = 0.0 ! ! A23 A(8,7,23) 118.4417 -DE/DX = 0.0 ! ! A24 A(8,7,33) 109.6321 -DE/DX = 0.0 ! ! A25 A(23,7,33) 82.1532 -DE/DX = 0.0 ! ! A26 A(7,8,9) 125.4237 -DE/DX = 0.0 ! ! A27 A(7,8,22) 118.8749 -DE/DX = 0.0 ! ! A28 A(7,8,35) 89.1137 -DE/DX = 0.0 ! ! A29 A(9,8,22) 115.5061 -DE/DX = 0.0 ! ! A30 A(9,8,35) 94.6591 -DE/DX = 0.0 ! ! A31 A(22,8,35) 90.6303 -DE/DX = 0.0 ! ! A32 A(8,9,10) 123.8123 -DE/DX = 0.0 ! ! A33 A(8,9,14) 119.5067 -DE/DX = 0.0 ! ! A34 A(10,9,14) 116.6806 -DE/DX = 0.0 ! ! A35 A(9,10,11) 121.6388 -DE/DX = 0.0 ! ! A36 A(9,10,21) 119.8206 -DE/DX = 0.0 ! ! A37 A(11,10,21) 118.5389 -DE/DX = 0.0 ! ! A38 A(10,11,12) 119.9684 -DE/DX = 0.0 ! ! A39 A(10,11,20) 120.6483 -DE/DX = 0.0 ! ! A40 A(12,11,20) 119.382 -DE/DX = 0.0 ! ! A41 A(11,12,13) 120.0689 -DE/DX = 0.0 ! ! A42 A(11,12,17) 119.9517 -DE/DX = 0.0 ! ! A43 A(13,12,17) 119.9787 -DE/DX = 0.0 ! ! A44 A(12,13,14) 119.5473 -DE/DX = 0.0 ! ! A45 A(12,13,16) 119.5758 -DE/DX = 0.0 ! ! A46 A(14,13,16) 120.8768 -DE/DX = 0.0 ! ! A47 A(9,14,13) 122.0933 -DE/DX = 0.0 ! ! A48 A(9,14,15) 118.6915 -DE/DX = 0.0 ! ! A49 A(13,14,15) 119.2151 -DE/DX = 0.0 ! ! A50 A(12,17,18) 119.0265 -DE/DX = 0.0 ! ! A51 A(12,17,19) 119.0832 -DE/DX = 0.0 ! ! A52 A(18,17,19) 121.8903 -DE/DX = 0.0 ! ! A53 A(6,24,25) 121.679 -DE/DX = 0.0 ! ! A54 A(6,24,27) 119.1702 -DE/DX = 0.0 ! ! A55 A(25,24,27) 119.1506 -DE/DX = 0.0 ! ! A56 A(3,25,24) 120.0593 -DE/DX = 0.0 ! ! A57 A(3,25,26) 118.9777 -DE/DX = 0.0 ! ! A58 A(24,25,26) 120.9629 -DE/DX = 0.0 ! ! A59 A(7,33,34) 96.4817 -DE/DX = 0.0 ! ! A60 A(35,36,37) 104.603 -DE/DX = 0.0 ! ! A61 L(8,35,36,1,-1) 180.7149 -DE/DX = 0.0 ! ! A62 L(8,35,36,1,-2) 175.1239 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) 179.6981 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.529 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 60.9284 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.4069 -DE/DX = 0.0 ! ! D5 D(1,2,3,25) -179.7057 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.7527 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) 0.3656 -DE/DX = 0.0 ! ! D8 D(25,3,4,5) 0.3633 -DE/DX = 0.0 ! ! D9 D(25,3,4,29) -179.5184 -DE/DX = 0.0 ! ! D10 D(2,3,25,24) 179.9907 -DE/DX = 0.0 ! ! D11 D(2,3,25,26) -0.0326 -DE/DX = 0.0 ! ! D12 D(4,3,25,24) -0.1157 -DE/DX = 0.0 ! ! D13 D(4,3,25,26) 179.861 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.0977 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) -179.4733 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) 179.7861 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) 0.4104 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 178.8457 -DE/DX = 0.0 ! ! D19 D(4,5,6,24) -0.4032 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) -1.791 -DE/DX = 0.0 ! ! D21 D(28,5,6,24) 178.9601 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -22.0221 -DE/DX = 0.0 ! ! D23 D(5,6,7,23) -179.8574 -DE/DX = 0.0 ! ! D24 D(5,6,7,33) 96.2273 -DE/DX = 0.0 ! ! D25 D(24,6,7,8) 157.2137 -DE/DX = 0.0 ! ! D26 D(24,6,7,23) -0.6215 -DE/DX = 0.0 ! ! D27 D(24,6,7,33) -84.5369 -DE/DX = 0.0 ! ! D28 D(5,6,24,25) 0.6576 -DE/DX = 0.0 ! ! D29 D(5,6,24,27) -179.5285 -DE/DX = 0.0 ! ! D30 D(7,6,24,25) -178.6254 -DE/DX = 0.0 ! ! D31 D(7,6,24,27) 1.1884 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -171.7586 -DE/DX = 0.0 ! ! D33 D(6,7,8,22) 13.5605 -DE/DX = 0.0 ! ! D34 D(6,7,8,35) -76.6705 -DE/DX = 0.0 ! ! D35 D(23,7,8,9) -14.842 -DE/DX = 0.0 ! ! D36 D(23,7,8,22) 170.4771 -DE/DX = 0.0 ! ! D37 D(23,7,8,35) 80.2461 -DE/DX = 0.0 ! ! D38 D(33,7,8,9) 76.7833 -DE/DX = 0.0 ! ! D39 D(33,7,8,22) -97.8976 -DE/DX = 0.0 ! ! D40 D(33,7,8,35) 171.8714 -DE/DX = 0.0 ! ! D41 D(6,7,33,34) -160.7032 -DE/DX = 0.0 ! ! D42 D(8,7,33,34) -31.6474 -DE/DX = 0.0 ! ! D43 D(23,7,33,34) 85.8221 -DE/DX = 0.0 ! ! D44 D(7,8,9,10) -0.2569 -DE/DX = 0.0 ! ! D45 D(7,8,9,14) 179.9742 -DE/DX = 0.0 ! ! D46 D(22,8,9,10) 174.5828 -DE/DX = 0.0 ! ! D47 D(22,8,9,14) -5.1862 -DE/DX = 0.0 ! ! D48 D(35,8,9,10) -92.4875 -DE/DX = 0.0 ! ! D49 D(35,8,9,14) 87.7436 -DE/DX = 0.0 ! ! D50 D(7,8,36,37) -138.2401 -DE/DX = 0.0 ! ! D51 D(9,8,36,37) -12.6545 -DE/DX = 0.0 ! ! D52 D(22,8,36,37) 102.8871 -DE/DX = 0.0 ! ! D53 D(8,9,10,11) 179.6175 -DE/DX = 0.0 ! ! D54 D(8,9,10,21) -0.867 -DE/DX = 0.0 ! ! D55 D(14,9,10,11) -0.6076 -DE/DX = 0.0 ! ! D56 D(14,9,10,21) 178.9079 -DE/DX = 0.0 ! ! D57 D(8,9,14,13) -179.6991 -DE/DX = 0.0 ! ! D58 D(8,9,14,15) 0.2166 -DE/DX = 0.0 ! ! D59 D(10,9,14,13) 0.5158 -DE/DX = 0.0 ! ! D60 D(10,9,14,15) -179.5685 -DE/DX = 0.0 ! ! D61 D(9,10,11,12) 0.3105 -DE/DX = 0.0 ! ! D62 D(9,10,11,20) 179.9019 -DE/DX = 0.0 ! ! D63 D(21,10,11,12) -179.2111 -DE/DX = 0.0 ! ! D64 D(21,10,11,20) 0.3804 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) 0.1077 -DE/DX = 0.0 ! ! D66 D(10,11,12,17) 179.8249 -DE/DX = 0.0 ! ! D67 D(20,11,12,13) -179.489 -DE/DX = 0.0 ! ! D68 D(20,11,12,17) 0.2282 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) -0.1992 -DE/DX = 0.0 ! ! D70 D(11,12,13,16) 179.7299 -DE/DX = 0.0 ! ! D71 D(17,12,13,14) -179.9163 -DE/DX = 0.0 ! ! D72 D(17,12,13,16) 0.0128 -DE/DX = 0.0 ! ! D73 D(11,12,17,18) -179.8429 -DE/DX = 0.0 ! ! D74 D(11,12,17,19) 0.1989 -DE/DX = 0.0 ! ! D75 D(13,12,17,18) -0.1255 -DE/DX = 0.0 ! ! D76 D(13,12,17,19) 179.9164 -DE/DX = 0.0 ! ! D77 D(12,13,14,9) -0.1258 -DE/DX = 0.0 ! ! D78 D(12,13,14,15) 179.9589 -DE/DX = 0.0 ! ! D79 D(16,13,14,9) 179.946 -DE/DX = 0.0 ! ! D80 D(16,13,14,15) 0.0307 -DE/DX = 0.0 ! ! D81 D(6,24,25,3) -0.408 -DE/DX = 0.0 ! ! D82 D(6,24,25,26) 179.6158 -DE/DX = 0.0 ! ! D83 D(27,24,25,3) 179.7781 -DE/DX = 0.0 ! ! D84 D(27,24,25,26) -0.1981 -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 0.495111D+01 0.125845D+02 0.419772D+02 x -0.374344D+01 -0.951487D+01 -0.317382D+02 y -0.310528D+01 -0.789283D+01 -0.263277D+02 z 0.925937D+00 0.235350D+01 0.785042D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.487528D+03 0.722442D+02 0.803825D+02 aniso 0.635428D+03 0.941607D+02 0.104768D+03 xx 0.899941D+03 0.133357D+03 0.148380D+03 yx -0.655644D+02 -0.971564D+01 -0.108101D+02 yy 0.324789D+03 0.481288D+02 0.535505D+02 zx 0.198358D+02 0.293936D+01 0.327048D+01 zy 0.210861D+02 0.312464D+01 0.347663D+01 zz 0.237854D+03 0.352463D+02 0.392168D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -6.61865121 3.86195750 11.11181412 8 -5.60902524 5.43951352 9.16761793 6 -4.59693285 4.32029724 7.08193483 6 -4.48393038 1.71171269 6.68869901 6 -3.39790345 0.77029446 4.48934152 6 -2.40525080 2.36703906 2.63151556 6 -1.20481646 1.45190770 0.31105138 6 -0.18116887 -0.93590865 0.04596769 6 1.27442796 -1.78892226 -2.06068090 6 1.85533307 -0.26054179 -4.19494959 6 3.27679555 -1.16406678 -6.17068102 6 4.18379797 -3.65592110 -6.11954108 6 3.63667806 -5.22689262 -4.05439602 6 2.21713433 -4.30584509 -2.08618685 1 1.79958439 -5.52838062 -0.49691072 1 4.33557116 -7.14523156 -4.03447070 7 5.65031660 -4.59343564 -8.16983766 8 6.43364931 -6.81061951 -8.09319179 8 6.11440702 -3.17334613 -9.98741159 1 3.69742471 0.02239971 -7.77849457 1 1.15813796 1.65852542 -4.29091620 1 -0.61694068 -2.36160432 1.45309625 1 -0.53724282 2.93700568 -0.91768778 6 -2.56032904 4.98123728 3.06270762 6 -3.62497863 5.95186696 5.24332496 1 -3.72272987 7.97212045 5.55861884 1 -1.82165935 6.27139007 1.65297043 1 -3.35214315 -1.25887231 4.22975075 1 -5.23277296 0.40618630 8.06924027 1 -7.30175672 5.13874979 12.56927223 1 -8.18715280 2.72035215 10.40502273 1 -5.16200014 2.62997221 11.90166766 8 -4.62757303 1.79188565 -2.08810415 1 -4.06614078 0.66516637 -3.40875210 1 3.29295161 0.36911217 2.37389691 8 4.76803640 0.76809669 3.39454986 1 6.16499576 0.01723350 2.49645242 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.495111D+01 0.125845D+02 0.419772D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.495111D+01 0.125845D+02 0.419772D+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 0.487528D+03 0.722442D+02 0.803825D+02 aniso 0.635428D+03 0.941607D+02 0.104768D+03 xx 0.459629D+03 0.681101D+02 0.757827D+02 yx -0.187694D+03 -0.278134D+02 -0.309466D+02 yy 0.425153D+03 0.630012D+02 0.700983D+02 zx -0.257205D+03 -0.381138D+02 -0.424073D+02 zy 0.163698D+03 0.242575D+02 0.269901D+02 zz 0.577801D+03 0.856213D+02 0.952665D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-EXP-3-34\Freq\RB3LYP\6-311+G(2d,p)\C15H16N1O5(1-)\DETERMAN\17 -Apr-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 311+G(2d,p) Freq\\clay2\\-1,1\C,-7.077966171,-0.9223315199,-0.26669095 67\O,-6.356621855,0.0676572534,0.468436152\C,-5.0078857859,0.149930505 9,0.2955050973\C,-4.26808895,-0.6663967468,-0.5639727459\C,-2.89117631 48,-0.4991183861,-0.6595621489\C,-2.2131016156,0.4725819986,0.08369009 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ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 9 hours 51 minutes 50.6 seconds. Elapsed time: 0 days 0 hours 18 minutes 42.4 seconds. File lengths (MBytes): RWF= 1539 Int= 0 D2E= 0 Chk= 53 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 17 06:12:07 2025.