Entering Link 1 = e:\gaus98\l1.exe PID= 1396. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.11.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2001. *********************************************** Gaussian 98: x86-Win32-G98RevA.11.2 4-Jan-2002 16-Jan-2007 *********************************************** %Nosave %mem=50mw %chk=xae6 %rwf=a,245mw,b,245mw,c,245mw,d,245mw,e,245mw,f,245mw,g,245mw,h,245mw ---------------------------------------------------- #T opt uhf/6-31g* geom=connectivity scf=tight pop=mk ---------------------------------------------------- --------- third run --------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 P O 1 1.47212 O 1 1.45966 2 125.29087 C 1 2.62508 2 86.37704 3 -147.54407 0 C 4 1.5251 1 82.00634 2 -79.23642 0 O 5 1.42191 4 114.48833 1 -164.39704 0 C 5 1.51852 4 109.76335 1 -48.90762 0 C 7 1.52273 5 100.17259 4 -166.06429 0 C 6 1.39529 5 108.74807 4 154.22123 0 O 4 1.40234 1 33.67814 2 138.58068 0 N 9 1.45891 6 107.4572 5 -134.42566 0 C 11 1.36639 9 127.34722 6 24.22243 0 N 12 1.28127 11 114.95694 9 -179.84574 0 C 13 3.72027 12 116.39619 11 -0.58395 0 C 14 1.41386 13 97.40343 12 -0.4556 0 C 14 1.43762 13 147.47103 12 178.39502 0 N 16 1.36571 14 120.72587 13 1.26968 0 N 16 1.29932 14 122.11651 13 179.58187 0 C 18 1.35048 16 116.8671 14 0.10962 0 N 19 1.28244 18 128.18299 16 1.89264 0 C 11 1.37199 9 126.53649 6 -156.65451 0 C 13 1.38552 12 104.59439 11 -0.78073 0 C 22 1.36458 13 130.02182 12 -179.80853 0 C 21 1.37073 11 132.69091 9 -0.17616 0 O 7 1.38028 5 112.84112 4 69.73113 0 H 4 1.08291 1 103.21992 2 30.97023 0 H 4 1.08509 1 137.87447 2 170.09125 0 H 5 1.08181 4 110.21798 1 71.76919 0 H 7 1.08938 5 108.05077 4 -51.98674 0 H 8 1.08242 7 114.77563 5 156.6144 0 H 8 1.08409 7 109.14014 5 -81.07229 0 H 9 1.08325 6 110.11114 5 110.47662 0 H 12 1.06879 11 120.20538 9 -1.47837 0 H 17 0.9962 16 113.85435 14 -168.5137 0 H 17 0.99363 16 118.363 14 -29.05478 0 H 19 1.07639 18 114.64572 16 179.49954 0 H 23 1.07367 22 119.44162 13 1.61262 0 H 24 1.07271 21 123.74496 11 -1.04319 0 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.4721 estimate D2E/DX2 ! ! R2 R(1,3) 1.4597 estimate D2E/DX2 ! ! R3 R(1,10) 1.6525 estimate D2E/DX2 ! ! R4 R(1,25) 1.6732 estimate D2E/DX2 ! ! R5 R(4,5) 1.5251 estimate D2E/DX2 ! ! R6 R(4,10) 1.4023 estimate D2E/DX2 ! ! R7 R(4,26) 1.0829 estimate D2E/DX2 ! ! R8 R(4,27) 1.0851 estimate D2E/DX2 ! ! R9 R(5,6) 1.4219 estimate D2E/DX2 ! ! R10 R(5,7) 1.5185 estimate D2E/DX2 ! ! R11 R(5,28) 1.0818 estimate D2E/DX2 ! ! R12 R(6,9) 1.3953 estimate D2E/DX2 ! ! R13 R(7,8) 1.5227 estimate D2E/DX2 ! ! R14 R(7,25) 1.3803 estimate D2E/DX2 ! ! R15 R(7,29) 1.0894 estimate D2E/DX2 ! ! R16 R(8,9) 1.5458 estimate D2E/DX2 ! ! R17 R(8,30) 1.0824 estimate D2E/DX2 ! ! R18 R(8,31) 1.0841 estimate D2E/DX2 ! ! R19 R(9,11) 1.4589 estimate D2E/DX2 ! ! R20 R(9,32) 1.0832 estimate D2E/DX2 ! ! R21 R(11,12) 1.3664 estimate D2E/DX2 ! ! R22 R(11,21) 1.372 estimate D2E/DX2 ! ! R23 R(12,13) 1.2813 estimate D2E/DX2 ! ! R24 R(12,33) 1.0688 estimate D2E/DX2 ! ! R25 R(13,22) 1.3855 estimate D2E/DX2 ! ! R26 R(14,15) 1.4139 estimate D2E/DX2 ! ! R27 R(14,16) 1.4376 estimate D2E/DX2 ! ! R28 R(14,23) 1.4076 estimate D2E/DX2 ! ! R29 R(15,20) 1.3693 estimate D2E/DX2 ! ! R30 R(15,24) 1.4029 estimate D2E/DX2 ! ! R31 R(16,17) 1.3657 estimate D2E/DX2 ! ! R32 R(16,18) 1.2993 estimate D2E/DX2 ! ! R33 R(17,34) 0.9962 estimate D2E/DX2 ! ! R34 R(17,35) 0.9936 estimate D2E/DX2 ! ! R35 R(18,19) 1.3505 estimate D2E/DX2 ! ! R36 R(19,20) 1.2824 estimate D2E/DX2 ! ! R37 R(19,36) 1.0764 estimate D2E/DX2 ! ! R38 R(21,22) 1.4192 estimate D2E/DX2 ! ! R39 R(21,24) 1.3707 estimate D2E/DX2 ! ! R40 R(22,23) 1.3646 estimate D2E/DX2 ! ! R41 R(23,37) 1.0737 estimate D2E/DX2 ! ! R42 R(24,38) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.2909 estimate D2E/DX2 ! ! A2 A(2,1,10) 107.2428 estimate D2E/DX2 ! ! A3 A(2,1,25) 106.9282 estimate D2E/DX2 ! ! A4 A(3,1,10) 108.3149 estimate D2E/DX2 ! ! A5 A(3,1,25) 108.3186 estimate D2E/DX2 ! ! A6 A(10,1,25) 97.1296 estimate D2E/DX2 ! ! A7 A(5,4,10) 108.5469 estimate D2E/DX2 ! ! A8 A(5,4,26) 111.3946 estimate D2E/DX2 ! ! A9 A(5,4,27) 109.7327 estimate D2E/DX2 ! ! A10 A(10,4,26) 110.7095 estimate D2E/DX2 ! ! A11 A(10,4,27) 107.4631 estimate D2E/DX2 ! ! A12 A(26,4,27) 108.9112 estimate D2E/DX2 ! ! A13 A(4,5,6) 114.4883 estimate D2E/DX2 ! ! A14 A(4,5,7) 109.7633 estimate D2E/DX2 ! ! A15 A(4,5,28) 110.218 estimate D2E/DX2 ! ! A16 A(6,5,7) 103.2032 estimate D2E/DX2 ! ! A17 A(6,5,28) 109.4041 estimate D2E/DX2 ! ! A18 A(7,5,28) 109.4936 estimate D2E/DX2 ! ! A19 A(5,6,9) 108.7481 estimate D2E/DX2 ! ! A20 A(5,7,8) 100.1726 estimate D2E/DX2 ! ! A21 A(5,7,25) 112.8411 estimate D2E/DX2 ! ! A22 A(5,7,29) 108.0508 estimate D2E/DX2 ! ! A23 A(8,7,25) 116.1911 estimate D2E/DX2 ! ! A24 A(8,7,29) 109.091 estimate D2E/DX2 ! ! A25 A(25,7,29) 109.9003 estimate D2E/DX2 ! ! A26 A(7,8,9) 101.4936 estimate D2E/DX2 ! ! A27 A(7,8,30) 114.7756 estimate D2E/DX2 ! ! A28 A(7,8,31) 109.1401 estimate D2E/DX2 ! ! A29 A(9,8,30) 112.1699 estimate D2E/DX2 ! ! A30 A(9,8,31) 110.3416 estimate D2E/DX2 ! ! A31 A(30,8,31) 108.7303 estimate D2E/DX2 ! ! A32 A(6,9,8) 107.3031 estimate D2E/DX2 ! ! A33 A(6,9,11) 107.4572 estimate D2E/DX2 ! ! A34 A(6,9,32) 110.1111 estimate D2E/DX2 ! ! A35 A(8,9,11) 113.992 estimate D2E/DX2 ! ! A36 A(8,9,32) 111.8223 estimate D2E/DX2 ! ! A37 A(11,9,32) 106.0696 estimate D2E/DX2 ! ! A38 A(1,10,4) 118.2499 estimate D2E/DX2 ! ! A39 A(9,11,12) 127.3472 estimate D2E/DX2 ! ! A40 A(9,11,21) 126.5365 estimate D2E/DX2 ! ! A41 A(12,11,21) 106.1118 estimate D2E/DX2 ! ! A42 A(11,12,13) 114.9569 estimate D2E/DX2 ! ! A43 A(11,12,33) 120.2054 estimate D2E/DX2 ! ! A44 A(13,12,33) 124.8155 estimate D2E/DX2 ! ! A45 A(12,13,22) 104.5944 estimate D2E/DX2 ! ! A46 A(15,14,16) 115.1187 estimate D2E/DX2 ! ! A47 A(15,14,23) 120.8443 estimate D2E/DX2 ! ! A48 A(16,14,23) 124.037 estimate D2E/DX2 ! ! A49 A(14,15,20) 121.1077 estimate D2E/DX2 ! ! A50 A(14,15,24) 120.4906 estimate D2E/DX2 ! ! A51 A(20,15,24) 118.3995 estimate D2E/DX2 ! ! A52 A(14,16,17) 120.7259 estimate D2E/DX2 ! ! A53 A(14,16,18) 122.1165 estimate D2E/DX2 ! ! A54 A(17,16,18) 117.1373 estimate D2E/DX2 ! ! A55 A(16,17,34) 113.8544 estimate D2E/DX2 ! ! A56 A(16,17,35) 118.363 estimate D2E/DX2 ! ! A57 A(34,17,35) 114.8012 estimate D2E/DX2 ! ! A58 A(16,18,19) 116.8671 estimate D2E/DX2 ! ! A59 A(18,19,20) 128.183 estimate D2E/DX2 ! ! A60 A(18,19,36) 114.6457 estimate D2E/DX2 ! ! A61 A(20,19,36) 117.1312 estimate D2E/DX2 ! ! A62 A(15,20,19) 116.5604 estimate D2E/DX2 ! ! A63 A(11,21,22) 104.6451 estimate D2E/DX2 ! ! A64 A(11,21,24) 132.6909 estimate D2E/DX2 ! ! A65 A(22,21,24) 122.6631 estimate D2E/DX2 ! ! A66 A(13,22,21) 109.685 estimate D2E/DX2 ! ! A67 A(13,22,23) 130.0218 estimate D2E/DX2 ! ! A68 A(21,22,23) 120.2929 estimate D2E/DX2 ! ! A69 A(14,23,22) 118.3739 estimate D2E/DX2 ! ! A70 A(14,23,37) 122.1771 estimate D2E/DX2 ! ! A71 A(22,23,37) 119.4416 estimate D2E/DX2 ! ! A72 A(15,24,21) 117.321 estimate D2E/DX2 ! ! A73 A(15,24,38) 118.9309 estimate D2E/DX2 ! ! A74 A(21,24,38) 123.745 estimate D2E/DX2 ! ! A75 A(1,25,7) 115.8256 estimate D2E/DX2 ! ! D1 D(2,1,10,4) -43.7341 estimate D2E/DX2 ! ! D2 D(3,1,10,4) 178.5408 estimate D2E/DX2 ! ! D3 D(25,1,10,4) 66.5132 estimate D2E/DX2 ! ! D4 D(2,1,25,7) 87.713 estimate D2E/DX2 ! ! D5 D(3,1,25,7) -134.8191 estimate D2E/DX2 ! ! D6 D(10,1,25,7) -22.7945 estimate D2E/DX2 ! ! D7 D(10,4,5,6) -143.3809 estimate D2E/DX2 ! ! D8 D(10,4,5,7) -27.8915 estimate D2E/DX2 ! ! D9 D(10,4,5,28) 92.7853 estimate D2E/DX2 ! ! D10 D(26,4,5,6) 94.4747 estimate D2E/DX2 ! ! D11 D(26,4,5,7) -150.0359 estimate D2E/DX2 ! ! D12 D(26,4,5,28) -29.3591 estimate D2E/DX2 ! ! D13 D(27,4,5,6) -26.2116 estimate D2E/DX2 ! ! D14 D(27,4,5,7) 89.2779 estimate D2E/DX2 ! ! D15 D(27,4,5,28) -150.0453 estimate D2E/DX2 ! ! D16 D(5,4,10,1) -39.8252 estimate D2E/DX2 ! ! D17 D(26,4,10,1) 82.7355 estimate D2E/DX2 ! ! D18 D(27,4,10,1) -158.4376 estimate D2E/DX2 ! ! D19 D(4,5,6,9) 154.2212 estimate D2E/DX2 ! ! D20 D(7,5,6,9) 34.9788 estimate D2E/DX2 ! ! D21 D(28,5,6,9) -81.5112 estimate D2E/DX2 ! ! D22 D(4,5,7,8) -166.0643 estimate D2E/DX2 ! ! D23 D(4,5,7,25) 69.7311 estimate D2E/DX2 ! ! D24 D(4,5,7,29) -51.9867 estimate D2E/DX2 ! ! D25 D(6,5,7,8) -43.6047 estimate D2E/DX2 ! ! D26 D(6,5,7,25) -167.8093 estimate D2E/DX2 ! ! D27 D(6,5,7,29) 70.4728 estimate D2E/DX2 ! ! D28 D(28,5,7,8) 72.8217 estimate D2E/DX2 ! ! D29 D(28,5,7,25) -51.3828 estimate D2E/DX2 ! ! D30 D(28,5,7,29) -173.1007 estimate D2E/DX2 ! ! D31 D(5,6,9,8) -11.4411 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -134.4257 estimate D2E/DX2 ! ! D33 D(5,6,9,32) 110.4766 estimate D2E/DX2 ! ! D34 D(5,7,8,9) 35.4187 estimate D2E/DX2 ! ! D35 D(5,7,8,30) 156.6144 estimate D2E/DX2 ! ! D36 D(5,7,8,31) -81.0723 estimate D2E/DX2 ! ! D37 D(25,7,8,9) 157.273 estimate D2E/DX2 ! ! D38 D(25,7,8,30) -81.5314 estimate D2E/DX2 ! ! D39 D(25,7,8,31) 40.7819 estimate D2E/DX2 ! ! D40 D(29,7,8,9) -77.8618 estimate D2E/DX2 ! ! D41 D(29,7,8,30) 43.3338 estimate D2E/DX2 ! ! D42 D(29,7,8,31) 165.6472 estimate D2E/DX2 ! ! D43 D(5,7,25,1) -36.0989 estimate D2E/DX2 ! ! D44 D(8,7,25,1) -150.9807 estimate D2E/DX2 ! ! D45 D(29,7,25,1) 84.5685 estimate D2E/DX2 ! ! D46 D(7,8,9,6) -16.3961 estimate D2E/DX2 ! ! D47 D(7,8,9,11) 102.4576 estimate D2E/DX2 ! ! D48 D(7,8,9,32) -137.2388 estimate D2E/DX2 ! ! D49 D(30,8,9,6) -139.396 estimate D2E/DX2 ! ! D50 D(30,8,9,11) -20.5422 estimate D2E/DX2 ! ! D51 D(30,8,9,32) 99.7614 estimate D2E/DX2 ! ! D52 D(31,8,9,6) 99.2129 estimate D2E/DX2 ! ! D53 D(31,8,9,11) -141.9334 estimate D2E/DX2 ! ! D54 D(31,8,9,32) -21.6298 estimate D2E/DX2 ! ! D55 D(6,9,11,12) 24.2224 estimate D2E/DX2 ! ! D56 D(6,9,11,21) -156.6545 estimate D2E/DX2 ! ! D57 D(8,9,11,12) -94.5436 estimate D2E/DX2 ! ! D58 D(8,9,11,21) 84.5794 estimate D2E/DX2 ! ! D59 D(32,9,11,12) 141.9773 estimate D2E/DX2 ! ! D60 D(32,9,11,21) -38.8997 estimate D2E/DX2 ! ! D61 D(9,11,12,13) -179.8457 estimate D2E/DX2 ! ! D62 D(9,11,12,33) -1.4784 estimate D2E/DX2 ! ! D63 D(21,11,12,13) 0.8877 estimate D2E/DX2 ! ! D64 D(21,11,12,33) 179.255 estimate D2E/DX2 ! ! D65 D(9,11,21,22) -179.8333 estimate D2E/DX2 ! ! D66 D(9,11,21,24) -0.1762 estimate D2E/DX2 ! ! D67 D(12,11,21,22) -0.559 estimate D2E/DX2 ! ! D68 D(12,11,21,24) 179.0982 estimate D2E/DX2 ! ! D69 D(11,12,13,22) -0.7807 estimate D2E/DX2 ! ! D70 D(33,12,13,22) -179.0621 estimate D2E/DX2 ! ! D71 D(12,13,22,21) 0.3748 estimate D2E/DX2 ! ! D72 D(12,13,22,23) -179.8085 estimate D2E/DX2 ! ! D73 D(16,14,15,20) 1.611 estimate D2E/DX2 ! ! D74 D(16,14,15,24) -178.9383 estimate D2E/DX2 ! ! D75 D(23,14,15,20) -178.3812 estimate D2E/DX2 ! ! D76 D(23,14,15,24) 1.0695 estimate D2E/DX2 ! ! D77 D(15,14,16,17) -179.9892 estimate D2E/DX2 ! ! D78 D(15,14,16,18) -1.677 estimate D2E/DX2 ! ! D79 D(23,14,16,17) 0.0027 estimate D2E/DX2 ! ! D80 D(23,14,16,18) 178.3149 estimate D2E/DX2 ! ! D81 D(15,14,23,22) -1.257 estimate D2E/DX2 ! ! D82 D(15,14,23,37) 177.7496 estimate D2E/DX2 ! ! D83 D(16,14,23,22) 178.7516 estimate D2E/DX2 ! ! D84 D(16,14,23,37) -2.2418 estimate D2E/DX2 ! ! D85 D(14,15,20,19) 0.0174 estimate D2E/DX2 ! ! D86 D(24,15,20,19) -179.4445 estimate D2E/DX2 ! ! D87 D(14,15,24,21) -0.0401 estimate D2E/DX2 ! ! D88 D(14,15,24,38) -179.4216 estimate D2E/DX2 ! ! D89 D(20,15,24,21) 179.4253 estimate D2E/DX2 ! ! D90 D(20,15,24,38) 0.0438 estimate D2E/DX2 ! ! D91 D(14,16,17,34) -168.5137 estimate D2E/DX2 ! ! D92 D(14,16,17,35) -29.0548 estimate D2E/DX2 ! ! D93 D(18,16,17,34) 13.0926 estimate D2E/DX2 ! ! D94 D(18,16,17,35) 152.5516 estimate D2E/DX2 ! ! D95 D(14,16,18,19) 0.1096 estimate D2E/DX2 ! ! D96 D(17,16,18,19) 178.4793 estimate D2E/DX2 ! ! D97 D(16,18,19,20) 1.8926 estimate D2E/DX2 ! ! D98 D(16,18,19,36) 179.4995 estimate D2E/DX2 ! ! D99 D(18,19,20,15) -1.9344 estimate D2E/DX2 ! ! D100 D(36,19,20,15) -179.4903 estimate D2E/DX2 ! ! D101 D(11,21,22,13) 0.1327 estimate D2E/DX2 ! ! D102 D(11,21,22,23) -179.7046 estimate D2E/DX2 ! ! D103 D(24,21,22,13) -179.5679 estimate D2E/DX2 ! ! D104 D(24,21,22,23) 0.5947 estimate D2E/DX2 ! ! D105 D(11,21,24,15) 179.6078 estimate D2E/DX2 ! ! D106 D(11,21,24,38) -1.0432 estimate D2E/DX2 ! ! D107 D(22,21,24,15) -0.7862 estimate D2E/DX2 ! ! D108 D(22,21,24,38) 178.5628 estimate D2E/DX2 ! ! D109 D(13,22,23,14) -179.3529 estimate D2E/DX2 ! ! D110 D(13,22,23,37) 1.6126 estimate D2E/DX2 ! ! D111 D(21,22,23,14) 0.4472 estimate D2E/DX2 ! ! D112 D(21,22,23,37) -178.5873 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Number of steps in this run= 228 maximum allowed number of steps= 228. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.472120 0.000000 3 O 1.459661 2.603956 0.000000 4 C 2.625081 2.927422 3.816936 0.000000 5 C 2.846665 2.998821 4.203509 1.525102 0.000000 6 O 4.239409 4.385993 5.540352 2.479021 1.421913 7 C 2.591749 3.270257 3.655379 2.489584 1.518523 8 C 3.933215 4.329620 4.983801 3.713031 2.332679 9 C 4.786297 5.010944 5.997663 3.638305 2.289975 10 O 1.652505 2.517957 2.525338 1.402342 2.377618 11 N 5.815821 6.262313 6.883231 4.473038 3.408395 12 C 6.072767 6.704282 7.019548 4.453843 3.810100 13 N 7.264708 7.959829 8.121923 5.690890 5.088346 14 C 9.649482 10.141321 10.550822 8.554164 7.448101 15 C 9.013423 9.366134 9.981706 8.096144 6.829197 16 C 11.045834 11.541600 11.913271 9.991211 8.879216 17 N 11.889115 12.477229 12.699261 10.725806 9.738178 18 N 11.667954 12.076155 12.552558 10.763576 9.543071 19 C 11.045845 11.343124 11.972476 10.292505 8.966821 20 N 9.838591 10.088070 10.807797 9.110168 7.749082 21 C 7.017377 7.455103 8.030605 5.836527 4.701470 22 C 7.810517 8.404351 8.718069 6.453093 5.561375 23 C 9.100537 9.703451 9.963525 7.816692 6.895872 24 C 7.680052 7.983187 8.710124 6.761317 5.452929 25 O 1.673249 2.530089 2.542765 3.003010 2.416258 26 H 3.060057 2.888007 4.275295 1.082910 2.168770 27 H 3.506245 3.991179 4.516249 1.085094 2.149615 28 H 2.913766 2.546647 4.362304 2.153277 1.081806 29 H 3.029201 4.005599 3.823445 2.631932 2.125517 30 H 4.580485 5.172016 5.408937 4.561606 3.306706 31 H 4.027219 4.123858 5.118358 4.173210 2.722993 32 H 5.478865 5.454866 6.761687 4.367183 2.958972 33 H 5.504415 6.181944 6.427271 3.676913 3.363295 34 H 12.844727 13.407033 13.660440 11.690231 10.678507 35 H 11.756621 12.368785 12.576853 10.424970 9.543759 36 H 11.761103 11.991554 12.686726 11.120698 9.744582 37 H 9.774541 10.459930 10.570076 8.412095 7.629092 38 H 7.383965 7.538239 8.459350 6.671431 5.246248 6 7 8 9 10 6 O 0.000000 7 C 2.305232 0.000000 8 C 2.370536 1.522731 0.000000 9 C 1.395285 2.376209 1.545832 0.000000 10 O 3.572131 2.573850 4.065202 4.459900 0.000000 11 N 2.301427 3.290415 2.520318 1.458909 5.258793 12 C 2.763891 3.736214 3.452932 2.532601 5.198212 13 N 4.015122 4.908050 4.495962 3.631054 6.378936 14 C 6.326431 7.059542 5.900994 5.248034 9.243159 15 C 5.779116 6.448658 5.117891 4.554390 8.794731 16 C 7.755144 8.460015 7.268124 6.663736 10.666647 17 N 8.589173 9.319857 8.250871 7.606743 11.383888 18 N 8.461520 9.101854 7.788380 7.276241 11.434483 19 C 7.957761 8.531752 7.118949 6.695347 10.961289 20 N 6.775121 7.345286 5.906218 5.488614 9.788889 21 C 3.597254 4.435608 3.369015 2.528640 6.577740 22 C 4.426614 5.279970 4.469566 3.638042 7.158988 23 C 5.753589 6.549646 5.629378 4.878753 8.497891 24 C 4.438672 5.130284 3.787059 3.174217 7.480272 25 O 3.554846 1.380277 2.465603 3.639124 2.493372 26 H 3.031900 3.387917 4.490699 4.292815 2.052635 27 H 2.549667 2.971931 4.093840 3.762911 2.014268 28 H 2.052859 2.138362 2.645636 2.713064 2.903176 29 H 2.605137 1.089378 2.142559 2.735306 2.584887 30 H 3.228086 2.207213 1.082422 2.196370 4.749476 31 H 2.950616 2.139267 1.084087 2.174838 4.497028 32 H 2.039520 3.242302 2.192707 1.083249 5.285111 33 H 2.509125 3.461529 3.622129 2.799248 4.422004 34 H 9.516178 10.269184 9.159116 8.515394 12.362763 35 H 8.352040 9.210779 8.253684 7.497366 11.120579 36 H 8.782295 9.302587 7.843286 7.494820 11.778055 37 H 6.494448 7.282228 6.496364 5.747475 9.061353 38 H 4.374013 4.949012 3.485280 3.047739 7.375911 11 12 13 14 15 11 N 0.000000 12 C 1.366394 0.000000 13 N 2.232953 1.281272 0.000000 14 C 4.088512 4.440764 3.720272 0.000000 15 C 3.709029 4.479317 4.146679 1.413855 0.000000 16 C 5.525942 5.827545 4.992568 1.437618 2.406528 17 N 6.337135 6.371618 5.336535 2.436841 3.675075 18 N 6.310199 6.814141 6.110350 2.396061 2.734696 19 C 5.957916 6.711940 6.245841 2.673960 2.256119 20 N 4.879718 5.782076 5.513448 2.423728 1.369308 21 C 1.371989 2.188580 2.293179 2.749450 2.369045 22 C 2.209347 2.110914 1.385523 2.380972 2.781132 23 C 3.507515 3.450765 2.492679 1.407600 2.453781 24 C 2.512276 3.545245 3.597034 2.445424 1.402934 25 O 4.621017 5.074483 6.204890 8.206118 7.523035 26 H 5.231103 5.270091 6.506966 9.309197 8.798911 27 H 4.259852 3.928380 5.082834 8.252987 7.966493 28 H 4.058772 4.685458 5.951248 7.956364 7.177779 29 H 3.178170 3.243255 4.332609 6.863504 6.461643 30 H 2.601699 3.476330 4.292319 5.365250 4.639292 31 H 3.357487 4.435101 5.461679 6.442922 5.468951 32 H 2.043710 3.277340 4.219838 5.178629 4.290736 33 H 2.116319 1.068795 2.085109 5.503814 5.530137 34 H 7.278547 7.348655 6.316616 3.290849 4.391451 35 H 6.148924 5.997756 4.871143 2.649367 4.015829 36 H 6.880344 7.712575 7.299795 3.749888 3.233462 37 H 4.318014 3.963260 2.786323 2.178014 3.437578 38 H 2.899274 4.148352 4.452000 3.408655 2.138920 16 17 18 19 20 16 C 0.000000 17 N 1.365708 0.000000 18 N 1.299318 2.274238 0.000000 19 C 2.257872 3.502793 1.350476 0.000000 20 N 2.734847 4.099330 2.368478 1.282442 0.000000 21 C 4.182782 5.078653 4.938245 4.625103 3.614945 22 C 3.728909 4.283396 4.776537 4.860830 4.150341 23 C 2.512649 2.923284 3.693568 4.080920 3.708129 24 C 3.713220 4.874467 4.137261 3.532993 2.381301 25 O 9.569127 10.459300 10.135677 9.492248 8.302585 26 H 10.743610 11.503957 11.484332 10.969659 9.766536 27 H 9.676651 10.296050 10.549892 10.208327 9.086536 28 H 9.364158 10.319210 9.912435 9.210610 7.952679 29 H 8.256375 8.984958 9.019074 8.600135 7.487945 30 H 6.675427 7.637476 7.186846 6.564854 5.419696 31 H 7.753703 8.840789 8.118436 7.292533 6.041904 32 H 6.531613 7.582209 7.000282 6.291576 5.048506 33 H 6.880097 7.369493 7.881443 7.771045 6.813920 34 H 1.989474 0.996204 2.385439 3.728232 4.567723 35 H 2.035136 0.993633 3.130919 4.265068 4.679585 36 H 3.203733 4.321421 2.048109 1.076389 2.015510 37 H 2.798642 2.674911 4.089287 4.754554 4.595760 38 H 4.545337 5.791337 4.734759 3.861411 2.586808 21 22 23 24 25 21 C 0.000000 22 C 1.419241 0.000000 23 C 2.414565 1.364582 0.000000 24 C 1.370727 2.448058 2.847474 0.000000 25 O 5.676030 6.548138 7.768985 6.229010 0.000000 26 H 6.581598 7.247551 8.607957 7.444945 3.748717 27 H 5.623955 6.018547 7.373494 6.706115 3.728518 28 H 5.240640 6.265693 7.557991 5.775588 2.621563 29 H 4.333875 4.905371 6.176970 5.236859 2.028680 30 H 3.115811 4.117539 5.145689 3.451756 2.970931 31 H 4.041796 5.287213 6.366065 4.146037 2.617069 32 H 2.673228 3.954716 5.048870 2.914874 4.358981 33 H 3.200925 3.152904 4.463728 4.525080 4.757526 34 H 5.995001 5.256713 3.902197 5.676343 11.396833 35 H 4.997182 3.997282 2.667128 5.040824 10.408257 36 H 5.582963 5.914353 5.157064 4.394348 10.191337 37 H 3.386702 2.110724 1.073668 3.920673 8.502267 38 H 2.159444 3.438161 3.919782 1.072711 5.924234 26 27 28 29 30 26 H 0.000000 27 H 1.764030 0.000000 28 H 2.350618 3.000358 0.000000 29 H 3.684648 2.743104 3.020836 0.000000 30 H 5.432987 4.817881 3.711919 2.448481 0.000000 31 H 4.776229 4.755397 2.589576 3.023981 1.760822 32 H 4.834536 4.577071 3.034034 3.766696 2.813037 33 H 4.497348 3.001153 4.347501 2.850690 3.832916 34 H 12.452248 11.268967 11.227549 9.959980 8.540450 35 H 11.188925 9.909388 10.187253 8.805021 7.705583 36 H 11.767679 11.100461 9.903372 9.446155 7.298663 37 H 9.220072 7.860361 8.368614 6.786556 5.994482 38 H 7.282997 6.784745 5.376887 5.272726 3.271809 31 32 33 34 35 31 H 0.000000 32 H 2.356129 0.000000 33 H 4.624001 3.675219 0.000000 34 H 9.702159 8.428531 8.348503 0.000000 35 H 8.926666 7.539920 6.939193 1.676355 0.000000 36 H 7.898561 7.007748 8.762621 4.351328 5.150840 37 H 7.301489 6.001843 4.869620 3.636414 2.132821 38 H 3.567367 2.542537 5.013825 6.528605 6.033801 36 37 38 36 H 0.000000 37 H 5.810872 0.000000 38 H 4.529002 4.992959 0.000000 Framework group C1[X(C14H13N5O5P)] Deg. of freedom 108 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -5.226397 -0.493205 0.576051 2 8 0 -5.614393 -1.188287 -0.662278 3 8 0 -6.020387 -0.444352 1.799899 4 6 0 -4.017918 1.245402 -0.975681 5 6 0 -2.955058 0.152330 -1.013855 6 8 0 -1.688217 0.578742 -1.498750 7 6 0 -2.646992 -0.313842 0.398126 8 6 0 -1.362674 -1.093309 0.149797 9 6 0 -0.701302 -0.250322 -0.964454 10 8 0 -4.815213 1.052779 0.161763 11 7 0 0.383102 0.605864 -0.496021 12 6 0 0.302155 1.919055 -0.127228 13 7 0 1.409353 2.445102 0.245661 14 6 0 4.390104 0.219163 0.218354 15 6 0 3.738913 -0.951793 -0.233085 16 6 0 5.803573 0.083394 0.442890 17 7 0 6.545626 1.143273 0.880122 18 7 0 6.424569 -1.045340 0.273924 19 6 0 5.679604 -2.097558 -0.128134 20 7 0 4.426807 -2.123802 -0.401023 21 6 0 1.694372 0.241654 -0.322015 22 6 0 2.334419 1.418367 0.146954 23 6 0 3.671106 1.412125 0.421385 24 6 0 2.363461 -0.939950 -0.509158 25 8 0 -3.687257 -1.019423 0.968361 26 1 0 -4.623528 1.239050 -1.873395 27 1 0 -3.542124 2.215845 -0.879293 28 1 0 -3.301872 -0.685948 -1.603189 29 1 0 -2.419835 0.564270 1.001502 30 1 0 -0.722204 -1.200071 1.015844 31 1 0 -1.612299 -2.080437 -0.222373 32 1 0 -0.276827 -0.873239 -1.742415 33 1 0 -0.630293 2.437950 -0.187319 34 1 0 7.529363 0.994519 0.829554 35 1 0 6.249547 2.059695 0.635553 36 1 0 6.231046 -3.011777 -0.264988 37 1 0 4.136882 2.303538 0.797150 38 1 0 1.893053 -1.844966 -0.841380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7159688 0.0791041 0.0755148 Isotopes: P-31,O-16,O-16,C-12,C-12,O-16,C-12,C-12,C-12,O-16,N-14,C-12,N-14,C-12, C-12,C-12,N-14,N-14,C-12,N-14,C-12,C-12,C-12,C-12,O-16,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1 405 basis functions 776 primitive gaussians 94 alpha electrons 94 beta electrons nuclear repulsion energy 2338.5833209664 Hartrees. Projected CNDO Guess. of initial guess= 0.0000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UHF) = -1525.17096485 A.U. after 17 cycles Convg = 0.3892D-08 -V/T = 2.0014 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -79.89994 -20.49634 -20.43022 -20.42895 -20.32679 Alpha occ. eigenvalues -- -20.32637 -15.54852 -15.52767 -15.48587 -15.48373 Alpha occ. eigenvalues -- -15.48114 -11.27547 -11.26090 -11.24317 -11.23592 Alpha occ. eigenvalues -- -11.21876 -11.21571 -11.19518 -11.18691 -11.18195 Alpha occ. eigenvalues -- -11.18009 -11.17518 -11.17063 -11.16897 -11.14256 Alpha occ. eigenvalues -- -7.42370 -5.32254 -5.32180 -5.32089 -1.34102 Alpha occ. eigenvalues -- -1.28736 -1.27793 -1.25858 -1.22152 -1.18623 Alpha occ. eigenvalues -- -1.13769 -1.13044 -1.10941 -1.09079 -1.06964 Alpha occ. eigenvalues -- -0.97855 -0.96678 -0.95132 -0.93396 -0.84351 Alpha occ. eigenvalues -- -0.82993 -0.81098 -0.77679 -0.76035 -0.72925 Alpha occ. eigenvalues -- -0.71795 -0.69323 -0.67661 -0.66765 -0.63668 Alpha occ. eigenvalues -- -0.62781 -0.60050 -0.59946 -0.58389 -0.57509 Alpha occ. eigenvalues -- -0.56227 -0.55699 -0.55096 -0.54518 -0.53034 Alpha occ. eigenvalues -- -0.52226 -0.51935 -0.50875 -0.49862 -0.48640 Alpha occ. eigenvalues -- -0.47912 -0.45876 -0.44726 -0.44172 -0.43510 Alpha occ. eigenvalues -- -0.43023 -0.41317 -0.39262 -0.39163 -0.38367 Alpha occ. eigenvalues -- -0.37186 -0.36568 -0.36309 -0.34510 -0.33812 Alpha occ. eigenvalues -- -0.32611 -0.31340 -0.31098 -0.29980 -0.29148 Alpha occ. eigenvalues -- -0.26449 -0.25544 -0.24751 -0.22187 Alpha virt. eigenvalues -- 0.14868 0.19518 0.24466 0.27534 0.28886 Alpha virt. eigenvalues -- 0.31132 0.32232 0.33083 0.34238 0.35345 Alpha virt. eigenvalues -- 0.35968 0.36580 0.37984 0.38678 0.39284 Alpha virt. eigenvalues -- 0.40556 0.41594 0.42421 0.43884 0.44805 Alpha virt. eigenvalues -- 0.46229 0.46597 0.47460 0.48292 0.48684 Alpha virt. eigenvalues -- 0.49191 0.49376 0.51602 0.51938 0.52930 Alpha virt. eigenvalues -- 0.54789 0.55073 0.56160 0.56763 0.57604 Alpha virt. eigenvalues -- 0.58050 0.59295 0.61135 0.61368 0.62648 Alpha virt. eigenvalues -- 0.62998 0.64569 0.67216 0.68067 0.69491 Alpha virt. eigenvalues -- 0.71796 0.72432 0.72873 0.75156 0.76493 Alpha virt. eigenvalues -- 0.77705 0.79187 0.80345 0.80949 0.81189 Alpha virt. eigenvalues -- 0.82531 0.83549 0.84130 0.84929 0.86291 Alpha virt. eigenvalues -- 0.87396 0.88507 0.89258 0.90047 0.91071 Alpha virt. eigenvalues -- 0.92212 0.92906 0.93466 0.93619 0.94452 Alpha virt. eigenvalues -- 0.95881 0.96615 0.96944 0.97206 0.98323 Alpha virt. eigenvalues -- 0.99763 1.00210 1.00872 1.01973 1.03210 Alpha virt. eigenvalues -- 1.04172 1.04530 1.07175 1.07980 1.08844 Alpha virt. eigenvalues -- 1.09644 1.11189 1.11430 1.12384 1.12767 Alpha virt. eigenvalues -- 1.13256 1.14197 1.14498 1.14852 1.16050 Alpha virt. eigenvalues -- 1.17210 1.17885 1.18375 1.18910 1.20452 Alpha virt. eigenvalues -- 1.20759 1.21485 1.22683 1.23562 1.23868 Alpha virt. eigenvalues -- 1.25230 1.25890 1.26476 1.27127 1.27720 Alpha virt. eigenvalues -- 1.27978 1.29058 1.29463 1.30282 1.30704 Alpha virt. eigenvalues -- 1.31509 1.32246 1.32661 1.34258 1.34360 Alpha virt. eigenvalues -- 1.35627 1.36997 1.38665 1.40544 1.41797 Alpha virt. eigenvalues -- 1.43711 1.44984 1.46300 1.47463 1.47689 Alpha virt. eigenvalues -- 1.49414 1.50275 1.53052 1.54485 1.55275 Alpha virt. eigenvalues -- 1.56350 1.56489 1.57529 1.58677 1.59713 Alpha virt. eigenvalues -- 1.60439 1.61941 1.62324 1.64743 1.66023 Alpha virt. eigenvalues -- 1.66887 1.69975 1.70819 1.71614 1.71785 Alpha virt. eigenvalues -- 1.72432 1.73316 1.75220 1.76593 1.76812 Alpha virt. eigenvalues -- 1.77732 1.78845 1.79415 1.80751 1.83057 Alpha virt. eigenvalues -- 1.84471 1.84618 1.84785 1.85733 1.87084 Alpha virt. eigenvalues -- 1.90319 1.91165 1.91625 1.92858 1.93683 Alpha virt. eigenvalues -- 1.95216 1.98138 2.00392 2.01597 2.04963 Alpha virt. eigenvalues -- 2.07376 2.08778 2.09504 2.10065 2.11824 Alpha virt. eigenvalues -- 2.13172 2.13985 2.15464 2.16978 2.18382 Alpha virt. eigenvalues -- 2.19175 2.21523 2.22289 2.23098 2.24349 Alpha virt. eigenvalues -- 2.25504 2.26934 2.27617 2.28875 2.29212 Alpha virt. eigenvalues -- 2.30493 2.31016 2.32075 2.32190 2.33203 Alpha virt. eigenvalues -- 2.34587 2.35827 2.38249 2.38492 2.40146 Alpha virt. eigenvalues -- 2.40312 2.42107 2.43035 2.44647 2.45664 Alpha virt. eigenvalues -- 2.48257 2.49743 2.50147 2.52462 2.53123 Alpha virt. eigenvalues -- 2.53636 2.54448 2.55012 2.58103 2.58946 Alpha virt. eigenvalues -- 2.59243 2.60611 2.61947 2.63642 2.64128 Alpha virt. eigenvalues -- 2.64957 2.65904 2.66886 2.67940 2.69012 Alpha virt. eigenvalues -- 2.69932 2.71656 2.71969 2.74218 2.74882 Alpha virt. eigenvalues -- 2.76169 2.78400 2.79579 2.80350 2.82252 Alpha virt. eigenvalues -- 2.82568 2.83036 2.86276 2.88024 2.89283 Alpha virt. eigenvalues -- 2.91315 2.92368 2.92715 2.93213 2.93705 Alpha virt. eigenvalues -- 2.97856 3.00722 3.01958 3.02327 3.03721 Alpha virt. eigenvalues -- 3.04074 3.05891 3.08511 3.09011 3.09889 Alpha virt. eigenvalues -- 3.11241 3.13497 3.14854 3.16935 3.19316 Alpha virt. eigenvalues -- 3.20287 3.21998 3.25887 3.26775 3.29406 Alpha virt. eigenvalues -- 3.32744 3.34428 3.35194 3.38571 3.40100 Alpha virt. eigenvalues -- 3.40821 3.41753 3.47583 3.48385 3.51073 Alpha virt. eigenvalues -- 3.55776 3.58941 3.64594 3.71316 3.90529 Alpha virt. eigenvalues -- 3.98335 4.07365 4.34861 4.41253 4.50981 Alpha virt. eigenvalues -- 4.54186 4.55547 4.58165 4.59913 4.60622 Alpha virt. eigenvalues -- 4.65542 4.67736 4.72922 4.74848 4.76787 Alpha virt. eigenvalues -- 4.79590 4.83802 4.84948 4.89609 4.94620 Alpha virt. eigenvalues -- 4.96222 5.01441 5.05981 5.17130 5.25994 Alpha virt. eigenvalues -- 5.36349 Beta occ. eigenvalues -- -79.89994 -20.49634 -20.43022 -20.42895 -20.32679 Beta occ. eigenvalues -- -20.32637 -15.54852 -15.52767 -15.48587 -15.48373 Beta occ. eigenvalues -- -15.48114 -11.27547 -11.26090 -11.24317 -11.23592 Beta occ. eigenvalues -- -11.21876 -11.21571 -11.19518 -11.18691 -11.18195 Beta occ. eigenvalues -- -11.18009 -11.17518 -11.17063 -11.16897 -11.14256 Beta occ. eigenvalues -- -7.42370 -5.32254 -5.32180 -5.32089 -1.34102 Beta occ. eigenvalues -- -1.28736 -1.27793 -1.25858 -1.22152 -1.18623 Beta occ. eigenvalues -- -1.13769 -1.13044 -1.10941 -1.09079 -1.06964 Beta occ. eigenvalues -- -0.97855 -0.96678 -0.95132 -0.93396 -0.84351 Beta occ. eigenvalues -- -0.82993 -0.81098 -0.77679 -0.76035 -0.72925 Beta occ. eigenvalues -- -0.71795 -0.69323 -0.67661 -0.66765 -0.63668 Beta occ. eigenvalues -- -0.62781 -0.60050 -0.59946 -0.58389 -0.57509 Beta occ. eigenvalues -- -0.56227 -0.55699 -0.55096 -0.54518 -0.53034 Beta occ. eigenvalues -- -0.52226 -0.51935 -0.50875 -0.49862 -0.48640 Beta occ. eigenvalues -- -0.47912 -0.45876 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0.80345 0.80949 0.81189 Beta virt. eigenvalues -- 0.82531 0.83549 0.84130 0.84929 0.86291 Beta virt. eigenvalues -- 0.87396 0.88507 0.89258 0.90047 0.91071 Beta virt. eigenvalues -- 0.92212 0.92906 0.93466 0.93619 0.94452 Beta virt. eigenvalues -- 0.95881 0.96615 0.96944 0.97206 0.98323 Beta virt. eigenvalues -- 0.99763 1.00210 1.00872 1.01973 1.03210 Beta virt. eigenvalues -- 1.04172 1.04530 1.07175 1.07980 1.08844 Beta virt. eigenvalues -- 1.09644 1.11189 1.11430 1.12384 1.12767 Beta virt. eigenvalues -- 1.13256 1.14197 1.14498 1.14852 1.16050 Beta virt. eigenvalues -- 1.17210 1.17885 1.18375 1.18910 1.20452 Beta virt. eigenvalues -- 1.20759 1.21485 1.22683 1.23562 1.23868 Beta virt. eigenvalues -- 1.25230 1.25890 1.26476 1.27127 1.27720 Beta virt. eigenvalues -- 1.27978 1.29058 1.29463 1.30282 1.30704 Beta virt. eigenvalues -- 1.31509 1.32246 1.32661 1.34258 1.34360 Beta virt. eigenvalues -- 1.35627 1.36997 1.38665 1.40544 1.41797 Beta virt. eigenvalues -- 1.43711 1.44984 1.46300 1.47463 1.47689 Beta virt. eigenvalues -- 1.49414 1.50275 1.53052 1.54485 1.55275 Beta virt. eigenvalues -- 1.56350 1.56489 1.57529 1.58677 1.59713 Beta virt. eigenvalues -- 1.60439 1.61941 1.62324 1.64743 1.66023 Beta virt. eigenvalues -- 1.66887 1.69975 1.70819 1.71614 1.71785 Beta virt. eigenvalues -- 1.72432 1.73316 1.75220 1.76593 1.76812 Beta virt. eigenvalues -- 1.77732 1.78845 1.79415 1.80751 1.83057 Beta virt. eigenvalues -- 1.84471 1.84618 1.84785 1.85733 1.87084 Beta virt. eigenvalues -- 1.90319 1.91165 1.91625 1.92858 1.93683 Beta virt. eigenvalues -- 1.95216 1.98138 2.00392 2.01597 2.04963 Beta virt. eigenvalues -- 2.07376 2.08778 2.09504 2.10065 2.11824 Beta virt. eigenvalues -- 2.13172 2.13985 2.15464 2.16978 2.18382 Beta virt. eigenvalues -- 2.19175 2.21523 2.22289 2.23098 2.24349 Beta virt. eigenvalues -- 2.25504 2.26934 2.27617 2.28875 2.29212 Beta virt. eigenvalues -- 2.30493 2.31016 2.32075 2.32190 2.33203 Beta virt. eigenvalues -- 2.34587 2.35827 2.38249 2.38492 2.40146 Beta virt. eigenvalues -- 2.40312 2.42107 2.43035 2.44647 2.45664 Beta virt. eigenvalues -- 2.48257 2.49743 2.50147 2.52462 2.53123 Beta virt. eigenvalues -- 2.53636 2.54448 2.55012 2.58103 2.58946 Beta virt. eigenvalues -- 2.59243 2.60611 2.61947 2.63642 2.64128 Beta virt. eigenvalues -- 2.64957 2.65904 2.66886 2.67940 2.69012 Beta virt. eigenvalues -- 2.69932 2.71656 2.71969 2.74218 2.74882 Beta virt. eigenvalues -- 2.76169 2.78400 2.79579 2.80350 2.82252 Beta virt. eigenvalues -- 2.82568 2.83036 2.86276 2.88024 2.89283 Beta virt. eigenvalues -- 2.91315 2.92368 2.92715 2.93213 2.93705 Beta virt. eigenvalues -- 2.97856 3.00722 3.01958 3.02327 3.03721 Beta virt. eigenvalues -- 3.04074 3.05891 3.08511 3.09011 3.09889 Beta virt. eigenvalues -- 3.11241 3.13497 3.14854 3.16935 3.19316 Beta virt. eigenvalues -- 3.20287 3.21998 3.25887 3.26775 3.29406 Beta virt. eigenvalues -- 3.32744 3.34428 3.35194 3.38571 3.40100 Beta virt. eigenvalues -- 3.40821 3.41753 3.47583 3.48385 3.51073 Beta virt. eigenvalues -- 3.55776 3.58941 3.64594 3.71316 3.90529 Beta virt. eigenvalues -- 3.98335 4.07365 4.34861 4.41253 4.50981 Beta virt. eigenvalues -- 4.54186 4.55547 4.58165 4.59913 4.60622 Beta virt. eigenvalues -- 4.65542 4.67736 4.72922 4.74848 4.76787 Beta virt. eigenvalues -- 4.79590 4.83802 4.84948 4.89609 4.94620 Beta virt. eigenvalues -- 4.96222 5.01441 5.05981 5.17130 5.25994 Beta virt. eigenvalues -- 5.36349 Condensed to atoms (all electrons): Total atomic charges: 1 1 P 1.561832 2 O -0.822512 3 O -0.749945 4 C 0.052321 5 C 0.057547 6 O -0.695267 7 C 0.223060 8 C -0.410442 9 C 0.418524 10 O -0.755758 11 N -0.795111 12 C 0.342179 13 N -0.594543 14 C -0.096949 15 C 0.264640 16 C 0.619016 17 N -0.900408 18 N -0.652579 19 C 0.264500 20 N -0.596622 21 C 0.400216 22 C 0.176584 23 C -0.220343 24 C -0.250103 25 O -0.763364 26 H 0.166465 27 H 0.143803 28 H 0.222278 29 H 0.155506 30 H 0.194616 31 H 0.197075 32 H 0.182653 33 H 0.252169 34 H 0.385451 35 H 0.379271 36 H 0.192242 37 H 0.218929 38 H 0.233070 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.561832 2 O -0.822512 3 O -0.749945 4 C 0.362590 5 C 0.279825 6 O -0.695267 7 C 0.378566 8 C -0.018751 9 C 0.601177 10 O -0.755758 11 N -0.795111 12 C 0.594348 13 N -0.594543 14 C -0.096949 15 C 0.264640 16 C 0.619016 17 N -0.135687 18 N -0.652579 19 C 0.456742 20 N -0.596622 21 C 0.400216 22 C 0.176584 23 C -0.001415 24 C -0.017033 25 O -0.763364 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 P 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 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0.000000 0.000000 33 H 0.000000 0.000000 34 H 0.000000 0.000000 35 H 0.000000 0.000000 36 H 0.000000 0.000000 37 H 0.000000 0.000000 38 H 0.000000 0.000000 Total atomic spin densities: 1 1 P 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 O 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 O 0.000000 11 N 0.000000 12 C 0.000000 13 N 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 N 0.000000 18 N 0.000000 19 C 0.000000 20 N 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 C 0.000000 25 O 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 Sum of Mulliken spin densities= 0.00000 Isotropic Fermi contact couplings: 1 1 P 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 O 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 O 0.000000 11 N 0.000000 12 C 0.000000 13 N 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 N 0.000000 18 N 0.000000 19 C 0.000000 20 N 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 C 0.000000 25 O 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 Electronic spatial extent (au): = 13207.4025 Charge= -1.0000 electrons Dipole moment (Debye): X= 20.8108 Y= 4.1379 Z= -4.2027 Tot= 21.6304 Merz-Kollman atomic radii used. ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -5.226397 -0.493205 0.576051 Atomic Center 2 is at -5.614393 -1.188287 -0.662278 Atomic Center 3 is at -6.020387 -0.444352 1.799899 Atomic Center 4 is at -4.017918 1.245402 -0.975681 Atomic Center 5 is at -2.955058 0.152330 -1.013855 Atomic Center 6 is at -1.688217 0.578742 -1.498750 Atomic Center 7 is at -2.646992 -0.313842 0.398126 Atomic Center 8 is at -1.362674 -1.093309 0.149797 Atomic Center 9 is at -0.701302 -0.250322 -0.964454 Atomic Center 10 is at -4.815213 1.052779 0.161763 Atomic Center 11 is at 0.383102 0.605864 -0.496021 Atomic Center 12 is at 0.302155 1.919055 -0.127228 Atomic Center 13 is at 1.409353 2.445102 0.245661 Atomic Center 14 is at 4.390104 0.219163 0.218354 Atomic Center 15 is at 3.738913 -0.951793 -0.233085 Atomic Center 16 is at 5.803573 0.083394 0.442890 Atomic Center 17 is at 6.545626 1.143273 0.880122 Atomic Center 18 is at 6.424569 -1.045340 0.273924 Atomic Center 19 is at 5.679604 -2.097558 -0.128134 Atomic Center 20 is at 4.426807 -2.123802 -0.401023 Atomic Center 21 is at 1.694372 0.241654 -0.322015 Atomic Center 22 is at 2.334419 1.418367 0.146954 Atomic Center 23 is at 3.671106 1.412125 0.421385 Atomic Center 24 is at 2.363461 -0.939950 -0.509158 Atomic Center 25 is at -3.687257 -1.019423 0.968361 Atomic Center 26 is at -4.623528 1.239050 -1.873395 Atomic Center 27 is at -3.542124 2.215845 -0.879293 Atomic Center 28 is at -3.301872 -0.685948 -1.603189 Atomic Center 29 is at -2.419835 0.564270 1.001502 Atomic Center 30 is at -0.722204 -1.200071 1.015844 Atomic Center 31 is at -1.612299 -2.080437 -0.222373 Atomic Center 32 is at -0.276827 -0.873239 -1.742415 Atomic Center 33 is at -0.630293 2.437950 -0.187319 Atomic Center 34 is at 7.529363 0.994519 0.829554 Atomic Center 35 is at 6.249547 2.059695 0.635553 Atomic Center 36 is at 6.231046 -3.011777 -0.264988 Atomic Center 37 is at 4.136882 2.303538 0.797150 Atomic Center 38 is at 1.893053 -1.844966 -0.841380 1604 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= 0.00165 RRMS= 0.01705: Charge= -1.00000 Dipole= 20.8324 4.1832 -4.2905 Tot= 21.6771 1 1 P 1.353766 2 O -0.831034 3 O -0.789509 4 C 0.210685 5 C 0.279593 6 O -0.654729 7 C 0.543725 8 C -0.425305 9 C 0.479272 10 O -0.583780 11 N -0.145685 12 C 0.387896 13 N -0.764823 14 C -0.548676 15 C 0.758468 16 C 1.021157 17 N -0.978642 18 N -0.921645 19 C 0.760432 20 N -0.886808 21 C -0.063685 22 C 0.557521 23 C -0.328314 24 C -0.463364 25 O -0.624161 26 H 0.022048 27 H 0.016006 28 H 0.038948 29 H -0.068543 30 H 0.130589 31 H 0.100948 32 H 0.050339 33 H 0.131799 34 H 0.405008 35 H 0.381856 36 H 0.010428 37 H 0.219705 38 H 0.218513 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -54.174161 2 Atom -22.549853 3 Atom -22.549046 4 Atom -14.781822 5 Atom -14.781562 6 Atom -22.377784 7 Atom -14.773556 8 Atom -14.815177 9 Atom -14.690068 10 Atom -22.442185 11 Atom -18.352216 12 Atom -14.718183 13 Atom -18.432307 14 Atom -14.776529 15 Atom -14.743675 16 Atom -14.683908 17 Atom -18.370773 18 Atom -18.426267 19 Atom -14.724277 20 Atom -18.429783 21 Atom -14.742872 22 Atom -14.766043 23 Atom -14.773281 24 Atom -14.790496 25 Atom -22.443580 26 Atom -1.235135 27 Atom -1.224322 28 Atom -1.226451 29 Atom -1.229669 30 Atom -1.194271 31 Atom -1.198640 32 Atom -1.180470 33 Atom -1.141589 34 Atom -1.071571 35 Atom -1.063330 36 Atom -1.170608 37 Atom -1.146061 38 Atom -1.159093 ----------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.001327968 RMS 0.000207772 Step number 1 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00577 0.00885 0.00913 0.01534 0.01565 Eigenvalues --- 0.01827 0.01895 0.01982 0.02076 0.02087 Eigenvalues --- 0.02111 0.02145 0.02174 0.02268 0.02287 Eigenvalues --- 0.02309 0.02384 0.02419 0.02586 0.02738 Eigenvalues --- 0.02813 0.02856 0.03157 0.03610 0.03981 Eigenvalues --- 0.04377 0.04879 0.04893 0.04945 0.05347 Eigenvalues --- 0.05503 0.06021 0.06123 0.06466 0.06551 Eigenvalues --- 0.07327 0.08307 0.08636 0.10752 0.11416 Eigenvalues --- 0.13938 0.15136 0.15638 0.15953 0.15994 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16485 0.16816 0.18402 0.19021 0.20599 Eigenvalues --- 0.22055 0.23077 0.23204 0.23611 0.24025 Eigenvalues --- 0.24992 0.24995 0.24996 0.24998 0.24999 Eigenvalues --- 0.24999 0.25049 0.27632 0.28840 0.29156 Eigenvalues --- 0.34885 0.35386 0.35505 0.35605 0.35645 Eigenvalues --- 0.35703 0.35777 0.36434 0.36555 0.36770 Eigenvalues --- 0.36890 0.37101 0.37383 0.37901 0.38779 Eigenvalues --- 0.39424 0.39917 0.41082 0.42139 0.43410 Eigenvalues --- 0.43769 0.44440 0.44666 0.47684 0.48362 Eigenvalues --- 0.48825 0.49180 0.49428 0.49611 0.50016 Eigenvalues --- 0.51009 0.51810 0.53249 0.65309 0.68894 Eigenvalues --- 0.69955 0.86704 0.917521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00715200 RMS(Int)= 0.00014817 Iteration 2 RMS(Cart)= 0.00011041 RMS(Int)= 0.00009721 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78190 0.00041 0.00000 0.00048 0.00048 2.78238 R2 2.75836 0.00022 0.00000 0.00024 0.00024 2.75860 R3 3.12278 -0.00016 0.00000 -0.00033 -0.00033 3.12246 R4 3.16198 -0.00017 0.00000 -0.00039 -0.00039 3.16160 R5 2.88202 -0.00015 0.00000 -0.00052 -0.00052 2.88151 R6 2.65004 0.00023 0.00000 0.00057 0.00057 2.65061 R7 2.04640 -0.00004 0.00000 -0.00012 -0.00012 2.04628 R8 2.05053 -0.00004 0.00000 -0.00010 -0.00010 2.05043 R9 2.68703 0.00028 0.00000 0.00081 0.00081 2.68784 R10 2.86959 -0.00001 0.00000 -0.00007 -0.00007 2.86953 R11 2.04432 -0.00014 0.00000 -0.00038 -0.00038 2.04394 R12 2.63671 0.00007 0.00000 0.00018 0.00018 2.63688 R13 2.87754 -0.00018 0.00000 -0.00075 -0.00075 2.87679 R14 2.60835 0.00023 0.00000 0.00043 0.00043 2.60877 R15 2.05863 -0.00008 0.00000 -0.00024 -0.00024 2.05838 R16 2.92120 -0.00003 0.00000 -0.00031 -0.00031 2.92088 R17 2.04548 -0.00003 0.00000 -0.00007 -0.00007 2.04541 R18 2.04863 0.00003 0.00000 0.00008 0.00008 2.04870 R19 2.75694 0.00000 0.00000 0.00001 0.00001 2.75695 R20 2.04704 0.00000 0.00000 0.00001 0.00001 2.04705 R21 2.58211 0.00003 0.00000 0.00005 0.00006 2.58217 R22 2.59268 0.00006 0.00000 0.00012 0.00012 2.59281 R23 2.42125 0.00003 0.00000 0.00004 0.00005 2.42130 R24 2.01973 -0.00010 0.00000 -0.00026 -0.00026 2.01947 R25 2.61826 0.00005 0.00000 0.00011 0.00010 2.61836 R26 2.67180 -0.00005 0.00000 -0.00009 -0.00016 2.67164 R27 2.71670 -0.00029 0.00000 -0.00072 -0.00079 2.71592 R28 2.65998 0.00016 0.00000 0.00038 0.00038 2.66036 R29 2.58762 -0.00027 0.00000 -0.00054 -0.00054 2.58708 R30 2.65116 0.00021 0.00000 0.00048 0.00048 2.65164 R31 2.58081 -0.00021 0.00000 -0.00041 -0.00041 2.58040 R32 2.45535 0.00046 0.00000 0.00069 0.00069 2.45605 R33 1.88255 0.00003 0.00000 0.00007 0.00007 1.88262 R34 1.87769 0.00007 0.00000 0.00015 0.00015 1.87784 R35 2.55203 -0.00056 0.00000 -0.00102 -0.00095 2.55108 R36 2.42346 0.00051 0.00000 0.00070 0.00077 2.42424 R37 2.03408 -0.00001 0.00000 -0.00003 -0.00003 2.03405 R38 2.68198 0.00003 0.00000 0.00005 0.00004 2.68202 R39 2.59030 -0.00028 0.00000 -0.00056 -0.00056 2.58973 R40 2.57869 -0.00015 0.00000 -0.00029 -0.00029 2.57839 R41 2.02894 0.00000 0.00000 -0.00001 -0.00001 2.02893 R42 2.02713 0.00003 0.00000 0.00009 0.00009 2.02722 A1 2.18674 -0.00002 0.00000 -0.00021 -0.00021 2.18653 A2 1.87174 0.00000 0.00000 0.00003 0.00003 1.87177 A3 1.86625 -0.00002 0.00000 -0.00019 -0.00019 1.86606 A4 1.89045 -0.00004 0.00000 -0.00039 -0.00039 1.89006 A5 1.89052 0.00007 0.00000 0.00034 0.00034 1.89085 A6 1.69523 0.00002 0.00000 0.00066 0.00066 1.69589 A7 1.89450 -0.00002 0.00000 0.00013 0.00012 1.89462 A8 1.94420 0.00009 0.00000 0.00093 0.00093 1.94513 A9 1.91520 -0.00002 0.00000 -0.00039 -0.00039 1.91481 A10 1.93225 -0.00007 0.00000 -0.00036 -0.00036 1.93189 A11 1.87559 0.00000 0.00000 -0.00067 -0.00067 1.87492 A12 1.90086 0.00001 0.00000 0.00030 0.00030 1.90116 A13 1.99820 -0.00001 0.00000 -0.00054 -0.00054 1.99766 A14 1.91573 -0.00001 0.00000 -0.00035 -0.00035 1.91538 A15 1.92367 0.00002 0.00000 0.00061 0.00061 1.92428 A16 1.80124 0.00000 0.00000 0.00019 0.00019 1.80142 A17 1.90946 -0.00002 0.00000 -0.00010 -0.00010 1.90936 A18 1.91102 0.00001 0.00000 0.00018 0.00018 1.91120 A19 1.89801 -0.00012 0.00000 -0.00001 -0.00001 1.89800 A20 1.74834 0.00001 0.00000 -0.00008 -0.00008 1.74826 A21 1.96945 -0.00002 0.00000 -0.00072 -0.00072 1.96873 A22 1.88584 0.00003 0.00000 0.00053 0.00053 1.88637 A23 2.02792 -0.00002 0.00000 -0.00053 -0.00053 2.02739 A24 1.90400 0.00004 0.00000 0.00108 0.00108 1.90507 A25 1.91812 -0.00003 0.00000 -0.00015 -0.00015 1.91797 A26 1.77140 0.00007 0.00000 -0.00013 -0.00013 1.77127 A27 2.00321 -0.00001 0.00000 0.00048 0.00048 2.00369 A28 1.90485 -0.00004 0.00000 -0.00064 -0.00064 1.90422 A29 1.95773 -0.00005 0.00000 0.00013 0.00013 1.95786 A30 1.92582 0.00000 0.00000 -0.00010 -0.00010 1.92572 A31 1.89770 0.00003 0.00000 0.00021 0.00021 1.89791 A32 1.87279 0.00002 0.00000 0.00006 0.00006 1.87285 A33 1.87548 -0.00001 0.00000 -0.00002 -0.00002 1.87546 A34 1.92180 -0.00003 0.00000 -0.00030 -0.00030 1.92151 A35 1.98954 0.00004 0.00000 0.00052 0.00052 1.99006 A36 1.95167 0.00003 0.00000 0.00024 0.00024 1.95191 A37 1.85126 -0.00005 0.00000 -0.00053 -0.00053 1.85073 A38 2.06385 0.00007 0.00000 0.00111 0.00111 2.06496 A39 2.22263 0.00000 0.00000 0.00005 0.00006 2.22269 A40 2.20848 0.00000 0.00000 0.00005 0.00006 2.20854 A41 1.85200 -0.00001 0.00000 0.00003 -0.00004 1.85196 A42 2.00638 0.00002 0.00000 0.00028 0.00004 2.00642 A43 2.09798 0.00002 0.00000 0.00043 0.00027 2.09825 A44 2.17844 -0.00001 0.00000 0.00022 0.00006 2.17850 A45 1.82552 0.00000 0.00000 0.00004 -0.00006 1.82545 A46 2.00920 0.00003 0.00000 0.00016 0.00007 2.00927 A47 2.10913 0.00002 0.00000 0.00015 0.00018 2.10931 A48 2.16485 -0.00006 0.00000 -0.00031 -0.00025 2.16460 A49 2.11373 0.00008 0.00000 0.00034 0.00032 2.11405 A50 2.10296 -0.00011 0.00000 -0.00038 -0.00038 2.10257 A51 2.06646 0.00003 0.00000 0.00005 0.00007 2.06653 A52 2.10706 0.00014 0.00000 0.00059 0.00058 2.10765 A53 2.13134 0.00000 0.00000 0.00016 0.00013 2.13147 A54 2.04443 -0.00014 0.00000 -0.00052 -0.00052 2.04391 A55 1.98713 0.00005 0.00000 0.00014 0.00014 1.98727 A56 2.06582 -0.00005 0.00000 -0.00048 -0.00048 2.06534 A57 2.00366 -0.00003 0.00000 -0.00041 -0.00041 2.00325 A58 2.03972 -0.00007 0.00000 -0.00020 -0.00002 2.03969 A59 2.23722 0.00008 0.00000 0.00091 0.00029 2.23750 A60 2.00095 0.00005 0.00000 0.00112 0.00024 2.00118 A61 2.04432 -0.00005 0.00000 0.00056 -0.00032 2.04400 A62 2.03436 -0.00009 0.00000 -0.00032 -0.00016 2.03420 A63 1.82640 0.00000 0.00000 0.00007 0.00001 1.82641 A64 2.31589 -0.00012 0.00000 -0.00046 -0.00042 2.31548 A65 2.14088 0.00012 0.00000 0.00037 0.00038 2.14126 A66 1.91436 0.00000 0.00000 0.00006 -0.00001 1.91436 A67 2.26931 0.00006 0.00000 0.00025 0.00029 2.26960 A68 2.09951 -0.00006 0.00000 -0.00029 -0.00029 2.09922 A69 2.06601 0.00001 0.00000 0.00008 0.00006 2.06607 A70 2.13239 -0.00002 0.00000 -0.00017 -0.00016 2.13223 A71 2.08465 0.00001 0.00000 0.00003 0.00003 2.08468 A72 2.04764 0.00002 0.00000 0.00007 0.00005 2.04769 A73 2.07574 -0.00002 0.00000 -0.00008 -0.00007 2.07567 A74 2.15976 0.00000 0.00000 0.00002 0.00003 2.15979 A75 2.02154 0.00001 0.00000 0.00016 0.00016 2.02170 D1 -0.76330 -0.00007 0.00000 -0.00298 -0.00298 -0.76628 D2 3.11613 -0.00001 0.00000 -0.00240 -0.00240 3.11373 D3 1.16087 -0.00008 0.00000 -0.00293 -0.00293 1.15795 D4 1.53088 0.00009 0.00000 0.00259 0.00259 1.53347 D5 -2.35304 0.00010 0.00000 0.00242 0.00242 -2.35062 D6 -0.39784 0.00008 0.00000 0.00236 0.00236 -0.39548 D7 -2.50247 -0.00004 0.00000 -0.00200 -0.00200 -2.50447 D8 -0.48680 -0.00005 0.00000 -0.00234 -0.00234 -0.48913 D9 1.61941 -0.00003 0.00000 -0.00195 -0.00195 1.61746 D10 1.64889 0.00000 0.00000 -0.00223 -0.00223 1.64666 D11 -2.61862 -0.00001 0.00000 -0.00257 -0.00257 -2.62119 D12 -0.51241 0.00002 0.00000 -0.00218 -0.00218 -0.51459 D13 -0.45748 -0.00005 0.00000 -0.00295 -0.00295 -0.46043 D14 1.55819 -0.00007 0.00000 -0.00328 -0.00328 1.55491 D15 -2.61879 -0.00004 0.00000 -0.00289 -0.00289 -2.62168 D16 -0.69508 0.00005 0.00000 0.00284 0.00284 -0.69224 D17 1.44401 0.00010 0.00000 0.00385 0.00385 1.44786 D18 -2.76526 0.00008 0.00000 0.00361 0.00361 -2.76165 D19 2.69167 -0.00004 0.00000 -0.00316 -0.00316 2.68851 D20 0.61049 -0.00003 0.00000 -0.00257 -0.00257 0.60792 D21 -1.42264 -0.00003 0.00000 -0.00283 -0.00283 -1.42547 D22 -2.89837 -0.00001 0.00000 0.00087 0.00087 -2.89750 D23 1.21704 0.00002 0.00000 0.00192 0.00191 1.21895 D24 -0.90734 0.00005 0.00000 0.00220 0.00220 -0.90514 D25 -0.76105 -0.00002 0.00000 0.00016 0.00016 -0.76089 D26 -2.92882 0.00000 0.00000 0.00121 0.00121 -2.92762 D27 1.22998 0.00004 0.00000 0.00149 0.00149 1.23148 D28 1.27098 -0.00004 0.00000 0.00022 0.00022 1.27120 D29 -0.89680 -0.00002 0.00000 0.00126 0.00126 -0.89554 D30 -3.02118 0.00002 0.00000 0.00155 0.00155 -3.01963 D31 -0.19969 0.00003 0.00000 0.00373 0.00373 -0.19595 D32 -2.34617 -0.00003 0.00000 0.00309 0.00309 -2.34308 D33 1.92818 0.00006 0.00000 0.00389 0.00389 1.93207 D34 0.61817 0.00005 0.00000 0.00197 0.00196 0.62014 D35 2.73344 0.00004 0.00000 0.00228 0.00228 2.73572 D36 -1.41498 0.00004 0.00000 0.00240 0.00240 -1.41258 D37 2.74493 0.00003 0.00000 0.00075 0.00075 2.74568 D38 -1.42299 0.00001 0.00000 0.00106 0.00106 -1.42193 D39 0.71178 0.00001 0.00000 0.00118 0.00118 0.71296 D40 -1.35895 0.00000 0.00000 0.00104 0.00104 -1.35790 D41 0.75632 -0.00001 0.00000 0.00136 0.00136 0.75768 D42 2.89109 -0.00002 0.00000 0.00148 0.00148 2.89257 D43 -0.63004 -0.00007 0.00000 -0.00212 -0.00212 -0.63216 D44 -2.63511 -0.00006 0.00000 -0.00111 -0.00111 -2.63622 D45 1.47600 -0.00008 0.00000 -0.00204 -0.00204 1.47396 D46 -0.28617 -0.00003 0.00000 -0.00343 -0.00343 -0.28960 D47 1.78822 -0.00001 0.00000 -0.00311 -0.00311 1.78512 D48 -2.39527 -0.00002 0.00000 -0.00325 -0.00325 -2.39851 D49 -2.43292 -0.00004 0.00000 -0.00398 -0.00398 -2.43690 D50 -0.35853 -0.00002 0.00000 -0.00366 -0.00366 -0.36219 D51 1.74117 -0.00003 0.00000 -0.00380 -0.00380 1.73737 D52 1.73159 -0.00004 0.00000 -0.00426 -0.00426 1.72733 D53 -2.47721 -0.00002 0.00000 -0.00394 -0.00394 -2.48115 D54 -0.37751 -0.00003 0.00000 -0.00408 -0.00408 -0.38159 D55 0.42276 -0.00015 0.00000 -0.01397 -0.01397 0.40879 D56 -2.73414 0.00008 0.00000 -0.00062 -0.00062 -2.73476 D57 -1.65010 -0.00019 0.00000 -0.01434 -0.01434 -1.66443 D58 1.47619 0.00004 0.00000 -0.00099 -0.00099 1.47520 D59 2.47797 -0.00022 0.00000 -0.01459 -0.01459 2.46338 D60 -0.67893 0.00001 0.00000 -0.00125 -0.00125 -0.68018 D61 -3.13890 -0.00049 0.00000 -0.01859 -0.01859 -3.15749 D62 -0.02580 0.00033 0.00000 0.01558 0.01558 -0.01022 D63 0.01549 -0.00069 0.00000 -0.02975 -0.02975 -0.01426 D64 3.12859 0.00013 0.00000 0.00442 0.00442 3.13301 D65 -3.13868 0.00010 0.00000 0.00220 0.00220 -3.13649 D66 -0.00307 0.00002 0.00000 -0.00123 -0.00123 -0.00431 D67 -0.00976 0.00029 0.00000 0.01324 0.01324 0.00348 D68 3.12585 0.00022 0.00000 0.00981 0.00981 3.13566 D69 -0.01363 0.00075 0.00000 0.03180 0.03180 0.01817 D70 -3.12522 -0.00011 0.00000 -0.00418 -0.00418 -3.12940 D71 0.00654 -0.00052 0.00000 -0.02158 -0.02158 -0.01504 D72 -3.13825 -0.00029 0.00000 -0.01323 -0.01322 -3.15147 D73 0.02812 -0.00017 0.00000 -0.00727 -0.00727 0.02085 D74 -3.12306 -0.00015 0.00000 -0.00605 -0.00604 -3.12911 D75 -3.11334 -0.00007 0.00000 -0.00264 -0.00264 -3.11598 D76 0.01867 -0.00004 0.00000 -0.00141 -0.00141 0.01725 D77 -3.14140 -0.00002 0.00000 -0.00041 -0.00041 -3.14182 D78 -0.02927 0.00017 0.00000 0.00939 0.00939 -0.01988 D79 0.00005 -0.00013 0.00000 -0.00521 -0.00521 -0.00516 D80 3.11218 0.00007 0.00000 0.00459 0.00459 3.11678 D81 -0.02194 -0.00001 0.00000 -0.00037 -0.00037 -0.02231 D82 3.10232 -0.00011 0.00000 -0.00473 -0.00472 3.09759 D83 3.11980 0.00011 0.00000 0.00469 0.00468 3.12449 D84 -0.03913 0.00000 0.00000 0.00034 0.00033 -0.03879 D85 0.00030 -0.00030 0.00000 -0.01176 -0.01174 -0.01144 D86 -3.13190 -0.00033 0.00000 -0.01296 -0.01294 -3.14484 D87 -0.00070 0.00006 0.00000 0.00251 0.00251 0.00181 D88 -3.13150 0.00003 0.00000 0.00144 0.00144 -3.13006 D89 3.13156 0.00009 0.00000 0.00370 0.00370 3.13527 D90 0.00076 0.00006 0.00000 0.00264 0.00264 0.00340 D91 -2.94112 0.00009 0.00000 0.00428 0.00428 -2.93684 D92 -0.50710 0.00005 0.00000 0.00313 0.00313 -0.50398 D93 0.22851 -0.00009 0.00000 -0.00505 -0.00505 0.22346 D94 2.66253 -0.00014 0.00000 -0.00621 -0.00621 2.65632 D95 0.00191 0.00028 0.00000 0.00721 0.00720 0.00912 D96 3.11505 0.00047 0.00000 0.01669 0.01668 3.13174 D97 0.03303 -0.00088 0.00000 -0.03099 -0.03099 0.00204 D98 3.13286 0.00128 0.00000 0.04604 0.04604 3.17890 D99 -0.03376 0.00088 0.00000 0.03288 0.03288 -0.00088 D100 -3.13270 -0.00133 0.00000 -0.04580 -0.04578 -3.17848 D101 0.00232 0.00013 0.00000 0.00463 0.00463 0.00694 D102 -3.13644 -0.00007 0.00000 -0.00278 -0.00278 -3.13922 D103 -3.13405 0.00020 0.00000 0.00763 0.00763 -3.12643 D104 0.01038 0.00000 0.00000 0.00022 0.00022 0.01060 D105 3.13475 0.00005 0.00000 0.00199 0.00199 3.13674 D106 -0.01821 0.00008 0.00000 0.00311 0.00311 -0.01510 D107 -0.01372 -0.00004 0.00000 -0.00196 -0.00196 -0.01568 D108 3.11651 -0.00001 0.00000 -0.00083 -0.00083 3.11568 D109 -3.13030 -0.00022 0.00000 -0.00814 -0.00814 -3.13844 D110 0.02815 -0.00012 0.00000 -0.00391 -0.00391 0.02423 D111 0.00780 0.00003 0.00000 0.00097 0.00097 0.00877 D112 -3.11694 0.00013 0.00000 0.00520 0.00520 -3.11174 Item Value Threshold Converged? Maximum Force 0.001328 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.028767 0.001800 NO RMS Displacement 0.007161 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.472372 0.000000 3 O 1.459790 2.604154 0.000000 4 C 2.626040 2.930013 3.817398 0.000000 5 C 2.846965 3.000688 4.203532 1.524828 0.000000 6 O 4.240183 4.388256 5.540762 2.478712 1.422343 7 C 2.591882 3.271726 3.655064 2.489027 1.518488 8 C 3.932924 4.330798 4.983180 3.712053 2.332267 9 C 4.786607 5.013708 5.997184 3.637450 2.290391 10 O 1.652333 2.518037 2.524941 1.402642 2.377734 11 N 5.813966 6.263414 6.879982 4.469835 3.407595 12 C 6.075160 6.706794 7.022278 4.449443 3.809397 13 N 7.256907 7.956605 8.110658 5.684726 5.085822 14 C 9.644545 10.141364 10.542586 8.550208 7.446991 15 C 9.010592 9.367943 9.976281 8.093547 6.828890 16 C 11.038580 11.540335 11.901637 9.986705 8.877594 17 N 11.880902 12.475159 12.686134 10.720896 9.736479 18 N 11.662874 12.076674 12.543721 10.760217 9.542284 19 C 11.046829 11.347665 11.972164 10.290683 8.967290 20 N 9.836829 10.090809 10.803830 9.107995 7.748868 21 C 7.015347 7.456705 8.026696 5.833500 4.701013 22 C 7.806136 8.403982 8.711059 6.448449 5.560021 23 C 9.094748 9.702396 9.954359 7.811767 6.894258 24 C 7.677993 7.985303 8.706046 6.758847 5.452518 25 O 1.673044 2.529933 2.543001 3.002983 2.415835 26 H 3.062687 2.892974 4.277466 1.082844 2.169135 27 H 3.505887 3.993330 4.514859 1.085040 2.149053 28 H 2.913872 2.548457 4.362473 2.153326 1.081606 29 H 3.028157 4.006074 3.821397 2.630803 2.125782 30 H 4.579811 5.172445 5.407704 4.561256 3.306870 31 H 4.026358 4.123801 5.117989 4.171019 2.720812 32 H 5.481382 5.460397 6.763439 4.368127 2.960887 33 H 5.506888 6.183699 6.430408 3.671985 3.362327 34 H 12.836686 13.405365 13.647307 11.685716 10.677097 35 H 11.749360 12.367506 12.564798 10.420679 9.542742 36 H 11.753521 11.991071 12.674222 11.117926 9.743623 37 H 9.766519 10.457232 10.557736 8.406426 7.627010 38 H 7.383218 7.541444 8.457074 6.669890 5.246172 6 7 8 9 10 6 O 0.000000 7 C 2.305703 0.000000 8 C 2.370521 1.522334 0.000000 9 C 1.395379 2.375647 1.545666 0.000000 10 O 3.572942 2.574175 4.065082 4.459835 0.000000 11 N 2.301487 3.288431 2.520609 1.458915 5.256378 12 C 2.761035 3.740582 3.459693 2.532671 5.198396 13 N 4.016508 4.901691 4.493351 3.631104 6.371369 14 C 6.327016 7.054764 5.898834 5.247757 9.238145 15 C 5.779573 6.445158 5.116281 4.554239 8.791531 16 C 7.756003 8.453229 7.264108 6.663184 10.659917 17 N 8.590479 9.312818 8.247020 7.606477 11.376436 18 N 8.462272 9.096722 7.785570 7.275962 11.429517 19 C 7.957093 8.531602 7.120534 6.695178 10.960563 20 N 6.774882 7.342381 5.904780 5.488030 9.786414 21 C 3.597502 4.433281 3.369043 2.528739 6.575047 22 C 4.427122 5.276266 4.469014 3.638133 7.154168 23 C 5.754219 6.544675 5.627590 4.878571 8.492008 24 C 4.438590 5.127206 3.785561 3.173722 7.477635 25 O 3.555083 1.380504 2.465045 3.638771 2.493818 26 H 3.031201 3.388368 4.490774 4.292830 2.052597 27 H 2.549266 2.969449 4.091184 3.760478 2.014003 28 H 2.053009 2.138313 2.645444 2.714673 2.902661 29 H 2.606680 1.089249 2.142902 2.734884 2.584659 30 H 3.229181 2.207150 1.082385 2.196285 4.749959 31 H 2.948627 2.138483 1.084127 2.174649 4.495768 32 H 2.039398 3.242883 2.192733 1.083252 5.286681 33 H 2.506279 3.466579 3.628526 2.799443 4.422511 34 H 9.517662 10.262212 9.155194 8.515187 12.355547 35 H 8.353956 9.204666 8.250705 7.497600 11.113955 36 H 8.783785 9.294499 7.836820 7.494289 11.771762 37 H 6.495655 7.275767 6.493489 5.747359 9.053783 38 H 4.373446 4.946605 3.483588 3.046893 7.374390 11 12 13 14 15 11 N 0.000000 12 C 1.366426 0.000000 13 N 2.233032 1.281297 0.000000 14 C 4.088325 4.440708 3.720522 0.000000 15 C 3.709020 4.479484 4.147038 1.413771 0.000000 16 C 5.525423 5.827028 4.992377 1.437202 2.406157 17 N 6.336936 6.371466 5.336777 2.436694 3.674756 18 N 6.310050 6.814123 6.110624 2.396095 2.734530 19 C 5.957940 6.712228 6.246319 2.674032 2.256105 20 N 4.879336 5.781959 5.513509 2.423626 1.369022 21 C 1.372054 2.188626 2.293234 2.749118 2.369044 22 C 2.209427 2.110925 1.385575 2.381055 2.781503 23 C 3.507353 3.450671 2.492756 1.407803 2.454007 24 C 2.511833 3.544972 3.596894 2.445303 1.403188 25 O 4.619404 5.080014 6.197822 8.200903 7.519435 26 H 5.228471 5.263220 6.501688 9.307002 8.798284 27 H 4.254387 3.920555 5.074393 8.246331 7.961199 28 H 4.059492 4.684839 5.950627 7.957875 7.180126 29 H 3.175708 3.249578 4.324272 6.856914 6.456571 30 H 2.602957 3.488435 4.289979 5.361255 4.635291 31 H 3.358651 4.440603 5.460582 6.443863 5.470634 32 H 2.043322 3.273922 4.220969 5.179056 4.291128 33 H 2.116397 1.068657 2.085042 5.503693 5.530213 34 H 7.278329 7.348105 6.317048 3.290363 4.390791 35 H 6.148976 5.996783 4.872143 2.648498 4.015036 36 H 6.879872 7.712233 7.299424 3.749421 3.233050 37 H 4.317952 3.963431 2.786497 2.178100 3.437624 38 H 2.898653 4.148010 4.451737 3.408597 2.139144 16 17 18 19 20 16 C 0.000000 17 N 1.365491 0.000000 18 N 1.299684 2.273999 0.000000 19 C 2.257735 3.502262 1.349974 0.000000 20 N 2.734805 4.099077 2.368553 1.282851 0.000000 21 C 4.182114 5.078219 4.938015 4.625146 3.614653 22 C 3.728483 4.283250 4.776658 4.861263 4.150456 23 C 2.512290 2.923264 3.693768 4.081338 3.708237 24 C 3.712935 4.874242 4.137360 3.533379 2.381326 25 O 9.561189 10.450824 10.129785 9.493182 8.299832 26 H 10.741572 11.501302 11.483419 10.969066 9.766516 27 H 9.669549 10.288625 10.543786 10.203261 9.081558 28 H 9.365566 10.320432 9.914644 9.213459 7.955199 29 H 8.247309 8.975572 9.011920 8.598806 7.483546 30 H 6.668395 7.631065 7.181090 6.565686 5.415647 31 H 7.753144 8.840171 8.119171 7.297513 6.043981 32 H 6.532612 7.583414 7.001033 6.290216 5.048166 33 H 6.879539 7.369336 7.881350 7.771202 6.813682 34 H 1.989399 0.996242 2.384508 3.726070 4.566970 35 H 2.034721 0.993712 3.129756 4.261973 4.678449 36 H 3.203544 4.320647 2.047808 1.076373 2.015661 37 H 2.798135 2.674877 4.089318 4.754862 4.595715 38 H 4.545200 5.791184 4.734966 3.861966 2.586934 21 22 23 24 25 21 C 0.000000 22 C 1.419264 0.000000 23 C 2.414249 1.364427 0.000000 24 C 1.370429 2.448073 2.847359 0.000000 25 O 5.674028 6.544399 7.763569 6.226136 0.000000 26 H 6.579589 7.243651 8.604245 7.444286 3.749960 27 H 5.618308 6.011189 7.365886 6.701057 3.726875 28 H 5.242226 6.266347 7.558715 5.777695 2.620508 29 H 4.330461 4.900237 6.170204 5.232469 2.028672 30 H 3.115631 4.117333 5.143196 3.448075 2.970192 31 H 4.043983 5.288670 6.366861 4.147688 2.616033 32 H 2.673147 3.954916 5.049261 2.914887 4.360017 33 H 3.200941 3.152820 4.463555 4.524723 4.763469 34 H 5.994429 5.256434 3.901989 5.675981 11.388345 35 H 4.996625 3.996899 2.666625 5.040402 10.400886 36 H 5.582511 5.914047 5.156654 4.394366 10.181241 37 H 3.386423 2.110602 1.073664 3.920457 8.494740 38 H 2.159229 3.438178 3.919710 1.072758 5.922185 26 27 28 29 30 26 H 0.000000 27 H 1.764119 0.000000 28 H 2.352197 3.000546 0.000000 29 H 3.683915 2.739648 3.020826 0.000000 30 H 5.433417 4.815828 3.711690 2.449844 0.000000 31 H 4.775251 4.751980 2.587274 3.023967 1.760957 32 H 4.836872 4.576302 3.038047 3.766826 2.811782 33 H 4.488965 2.992760 4.345948 2.858982 3.844456 34 H 12.450181 11.261943 11.229190 9.950616 8.533692 35 H 11.186559 9.902655 10.189031 8.796639 7.700551 36 H 11.769098 11.095339 9.906144 9.435536 7.286238 37 H 9.215768 7.852224 8.368920 6.777974 5.990600 38 H 7.283538 6.780736 5.379372 5.269208 3.267242 31 32 33 34 35 31 H 0.000000 32 H 2.356775 0.000000 33 H 4.628368 3.672360 0.000000 34 H 9.701547 8.429822 8.348084 0.000000 35 H 8.926597 7.541352 6.938603 1.676233 0.000000 36 H 7.896040 7.010209 8.762186 4.351037 5.151029 37 H 7.301135 6.002795 4.869717 3.636432 2.133202 38 H 3.568974 2.542186 5.013353 6.528356 6.033534 36 37 38 36 H 0.000000 37 H 5.810028 0.000000 38 H 4.529260 4.992752 0.000000 Framework group C1[X(C14H13N5O5P)] Deg. of freedom 108 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -5.223475 -0.492353 0.581264 2 8 0 -5.617038 -1.188023 -0.655276 3 8 0 -6.013356 -0.441259 1.807830 4 6 0 -4.016175 1.245184 -0.974202 5 6 0 -2.955604 0.150376 -1.015254 6 8 0 -1.689307 0.575238 -1.504175 7 6 0 -2.644278 -0.315395 0.396107 8 6 0 -1.361761 -1.096068 0.144709 9 6 0 -0.701404 -0.252586 -0.969539 10 8 0 -4.812405 1.052783 0.164395 11 7 0 0.382297 0.604972 -0.501970 12 6 0 0.303174 1.922472 -0.148340 13 7 0 1.404873 2.443041 0.247879 14 6 0 4.387943 0.219803 0.219724 15 6 0 3.738427 -0.951111 -0.233972 16 6 0 5.799363 0.082966 0.453649 17 7 0 6.540295 1.142302 0.893411 18 7 0 6.422448 -1.044448 0.280784 19 6 0 5.682993 -2.091445 -0.142810 20 7 0 4.427306 -2.121958 -0.403630 21 6 0 1.693905 0.242026 -0.327373 22 6 0 2.332351 1.419011 0.143163 23 6 0 3.668076 1.412696 0.421479 24 6 0 2.363112 -0.939558 -0.512020 25 8 0 -3.683956 -1.020758 0.968231 26 1 0 -4.623469 1.241962 -1.870715 27 1 0 -3.538116 2.214311 -0.876399 28 1 0 -3.305000 -0.687525 -1.603230 29 1 0 -2.415904 0.562465 0.999159 30 1 0 -0.719783 -1.205247 1.009290 31 1 0 -1.614009 -2.082140 -0.228606 32 1 0 -0.276175 -0.874923 -1.747558 33 1 0 -0.629734 2.440312 -0.207933 34 1 0 7.524194 0.993391 0.845808 35 1 0 6.245396 2.058742 0.647168 36 1 0 6.226680 -3.015374 -0.239450 37 1 0 4.131922 2.302696 0.802926 38 1 0 1.893364 -1.844803 -0.844705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7146690 0.0791505 0.0755812 Isotopes: P-31,O-16,O-16,C-12,C-12,O-16,C-12,C-12,C-12,O-16,N-14,C-12,N-14,C-12, C-12,C-12,N-14,N-14,C-12,N-14,C-12,C-12,C-12,C-12,O-16,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1 405 basis functions 776 primitive gaussians 94 alpha electrons 94 beta electrons nuclear repulsion energy 2338.7393044705 Hartrees. Initial guess read from the read-write file: of initial guess= 0.0000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UHF) = -1525.17089037 A.U. after 11 cycles Convg = 0.7619D-08 -V/T = 2.0014 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.002176092 RMS 0.000301214 Step number 2 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test=-4.93D-01 RLast= 1.09D-01 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00576 0.00875 0.00903 0.01530 0.01554 Eigenvalues --- 0.01827 0.01898 0.01981 0.02075 0.02092 Eigenvalues --- 0.02114 0.02145 0.02176 0.02269 0.02287 Eigenvalues --- 0.02312 0.02403 0.02511 0.02584 0.02769 Eigenvalues --- 0.02796 0.03153 0.03607 0.03987 0.04375 Eigenvalues --- 0.04877 0.04893 0.04943 0.05347 0.05501 Eigenvalues --- 0.06023 0.06119 0.06464 0.06547 0.07051 Eigenvalues --- 0.07328 0.08307 0.08668 0.10752 0.11419 Eigenvalues --- 0.13936 0.15134 0.15642 0.15961 0.15995 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16514 0.16821 0.18404 0.19020 0.20595 Eigenvalues --- 0.22064 0.23078 0.23206 0.23611 0.24025 Eigenvalues --- 0.24973 0.24997 0.24998 0.24999 0.24999 Eigenvalues --- 0.25003 0.25050 0.27628 0.28835 0.29144 Eigenvalues --- 0.34883 0.35386 0.35505 0.35605 0.35645 Eigenvalues --- 0.35703 0.35773 0.36434 0.36555 0.36770 Eigenvalues --- 0.36889 0.37104 0.37380 0.37895 0.38756 Eigenvalues --- 0.39425 0.39890 0.41082 0.42138 0.43402 Eigenvalues --- 0.43769 0.44416 0.44665 0.47666 0.48362 Eigenvalues --- 0.48825 0.49180 0.49402 0.49608 0.50015 Eigenvalues --- 0.50993 0.51802 0.53174 0.65272 0.68892 Eigenvalues --- 0.69828 0.86660 0.917391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quartic linear search produced a step of -0.59778. Iteration 1 RMS(Cart)= 0.00575539 RMS(Int)= 0.00004020 Iteration 2 RMS(Cart)= 0.00004042 RMS(Int)= 0.00002068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78238 0.00012 -0.00028 0.00036 0.00007 2.78245 R2 2.75860 0.00007 -0.00015 0.00019 0.00004 2.75865 R3 3.12246 -0.00009 0.00019 -0.00027 -0.00007 3.12238 R4 3.16160 -0.00009 0.00023 -0.00032 -0.00009 3.16151 R5 2.88151 -0.00006 0.00031 -0.00044 -0.00013 2.88137 R6 2.65061 0.00004 -0.00034 0.00041 0.00007 2.65068 R7 2.04628 0.00000 0.00007 -0.00007 0.00000 2.04628 R8 2.05043 0.00000 0.00006 -0.00007 0.00000 2.05042 R9 2.68784 0.00010 -0.00049 0.00065 0.00016 2.68800 R10 2.86953 0.00000 0.00004 -0.00010 -0.00006 2.86947 R11 2.04394 -0.00002 0.00023 -0.00026 -0.00003 2.04391 R12 2.63688 0.00003 -0.00011 0.00015 0.00005 2.63693 R13 2.87679 -0.00002 0.00045 -0.00053 -0.00008 2.87672 R14 2.60877 0.00009 -0.00026 0.00034 0.00008 2.60886 R15 2.05838 -0.00003 0.00015 -0.00019 -0.00005 2.05833 R16 2.92088 -0.00016 0.00019 -0.00045 -0.00026 2.92062 R17 2.04541 0.00000 0.00004 -0.00004 0.00000 2.04541 R18 2.04870 -0.00001 -0.00005 0.00004 -0.00001 2.04870 R19 2.75695 0.00013 -0.00001 0.00015 0.00014 2.75709 R20 2.04705 0.00005 0.00000 0.00006 0.00006 2.04711 R21 2.58217 0.00000 -0.00004 0.00004 0.00000 2.58217 R22 2.59281 0.00004 -0.00007 0.00011 0.00003 2.59284 R23 2.42130 0.00002 -0.00003 0.00004 0.00001 2.42131 R24 2.01947 -0.00002 0.00016 -0.00019 -0.00003 2.01944 R25 2.61836 0.00002 -0.00006 0.00008 0.00003 2.61838 R26 2.67164 0.00003 0.00009 -0.00005 0.00006 2.67170 R27 2.71592 -0.00015 0.00047 -0.00062 -0.00014 2.71578 R28 2.66036 0.00014 -0.00023 0.00037 0.00014 2.66050 R29 2.58708 -0.00021 0.00032 -0.00051 -0.00019 2.58689 R30 2.65164 0.00014 -0.00029 0.00043 0.00014 2.65178 R31 2.58040 0.00002 0.00025 -0.00025 0.00000 2.58040 R32 2.45605 0.00031 -0.00041 0.00063 0.00021 2.45626 R33 1.88262 -0.00004 -0.00004 0.00001 -0.00003 1.88259 R34 1.87784 -0.00003 -0.00009 0.00007 -0.00002 1.87782 R35 2.55108 -0.00033 0.00057 -0.00087 -0.00032 2.55076 R36 2.42424 0.00018 -0.00046 0.00056 0.00008 2.42432 R37 2.03405 0.00001 0.00002 -0.00001 0.00001 2.03406 R38 2.68202 0.00011 -0.00003 0.00014 0.00012 2.68214 R39 2.58973 -0.00011 0.00034 -0.00044 -0.00011 2.58963 R40 2.57839 -0.00011 0.00017 -0.00027 -0.00009 2.57830 R41 2.02893 0.00001 0.00000 0.00000 0.00001 2.02894 R42 2.02722 0.00000 -0.00005 0.00005 0.00000 2.02722 A1 2.18653 0.00001 0.00012 -0.00013 0.00000 2.18653 A2 1.87177 0.00002 -0.00002 0.00009 0.00007 1.87184 A3 1.86606 -0.00003 0.00012 -0.00022 -0.00011 1.86595 A4 1.89006 -0.00002 0.00023 -0.00034 -0.00010 1.88996 A5 1.89085 0.00000 -0.00020 0.00021 0.00001 1.89086 A6 1.69589 0.00001 -0.00040 0.00058 0.00019 1.69608 A7 1.89462 -0.00003 -0.00007 0.00003 -0.00004 1.89458 A8 1.94513 0.00003 -0.00055 0.00071 0.00016 1.94529 A9 1.91481 -0.00001 0.00023 -0.00029 -0.00006 1.91475 A10 1.93189 -0.00003 0.00021 -0.00029 -0.00007 1.93182 A11 1.87492 0.00003 0.00040 -0.00041 -0.00001 1.87490 A12 1.90116 -0.00001 -0.00018 0.00020 0.00002 1.90117 A13 1.99766 0.00002 0.00032 -0.00037 -0.00004 1.99761 A14 1.91538 0.00002 0.00021 -0.00028 -0.00007 1.91531 A15 1.92428 0.00000 -0.00037 0.00048 0.00011 1.92439 A16 1.80142 -0.00005 -0.00011 0.00018 0.00007 1.80149 A17 1.90936 -0.00001 0.00006 -0.00014 -0.00008 1.90928 A18 1.91120 0.00002 -0.00011 0.00011 0.00000 1.91121 A19 1.89800 -0.00004 0.00001 0.00017 0.00018 1.89817 A20 1.74826 0.00004 0.00005 0.00003 0.00008 1.74834 A21 1.96873 -0.00005 0.00043 -0.00077 -0.00034 1.96839 A22 1.88637 0.00001 -0.00032 0.00045 0.00013 1.88650 A23 2.02739 -0.00001 0.00032 -0.00043 -0.00011 2.02728 A24 1.90507 -0.00001 -0.00064 0.00080 0.00016 1.90523 A25 1.91797 0.00001 0.00009 0.00000 0.00009 1.91807 A26 1.77127 0.00000 0.00008 -0.00007 0.00001 1.77127 A27 2.00369 0.00001 -0.00028 0.00040 0.00011 2.00380 A28 1.90422 0.00000 0.00038 -0.00042 -0.00004 1.90417 A29 1.95786 0.00001 -0.00008 0.00018 0.00011 1.95797 A30 1.92572 -0.00004 0.00006 -0.00033 -0.00027 1.92546 A31 1.89791 0.00001 -0.00013 0.00018 0.00006 1.89797 A32 1.87285 0.00006 -0.00003 0.00003 0.00000 1.87285 A33 1.87546 0.00010 0.00001 0.00007 0.00008 1.87554 A34 1.92151 -0.00006 0.00018 -0.00027 -0.00010 1.92141 A35 1.99006 -0.00031 -0.00031 -0.00045 -0.00076 1.98929 A36 1.95191 0.00003 -0.00014 0.00020 0.00006 1.95197 A37 1.85073 0.00019 0.00032 0.00040 0.00072 1.85145 A38 2.06496 0.00005 -0.00066 0.00099 0.00033 2.06529 A39 2.22269 0.00007 -0.00003 0.00014 0.00011 2.22280 A40 2.20854 -0.00007 -0.00003 -0.00008 -0.00011 2.20842 A41 1.85196 -0.00001 0.00002 -0.00005 0.00000 1.85196 A42 2.00642 0.00004 -0.00003 0.00006 0.00011 2.00653 A43 2.09825 -0.00002 -0.00016 0.00003 -0.00008 2.09817 A44 2.17850 -0.00002 -0.00003 -0.00010 -0.00009 2.17841 A45 1.82545 0.00001 0.00004 -0.00002 0.00005 1.82550 A46 2.00927 0.00003 -0.00004 0.00006 0.00004 2.00931 A47 2.10931 0.00001 -0.00011 0.00014 0.00003 2.10933 A48 2.16460 -0.00004 0.00015 -0.00020 -0.00006 2.16454 A49 2.11405 0.00004 -0.00019 0.00020 0.00001 2.11406 A50 2.10257 -0.00005 0.00023 -0.00030 -0.00007 2.10250 A51 2.06653 0.00001 -0.00004 0.00010 0.00005 2.06658 A52 2.10765 0.00003 -0.00035 0.00039 0.00004 2.10769 A53 2.13147 -0.00008 -0.00008 -0.00010 -0.00017 2.13129 A54 2.04391 0.00004 0.00031 -0.00029 0.00002 2.04393 A55 1.98727 -0.00004 -0.00008 0.00005 -0.00003 1.98724 A56 2.06534 0.00002 0.00029 -0.00021 0.00008 2.06542 A57 2.00325 0.00003 0.00025 -0.00012 0.00013 2.00338 A58 2.03969 -0.00001 0.00001 -0.00011 -0.00013 2.03956 A59 2.23750 0.00006 -0.00017 0.00025 0.00020 2.23771 A60 2.00118 0.00008 -0.00014 0.00024 0.00028 2.00146 A61 2.04400 -0.00003 0.00019 -0.00042 -0.00005 2.04395 A62 2.03420 -0.00004 0.00010 -0.00032 -0.00026 2.03394 A63 1.82641 0.00000 -0.00001 0.00001 0.00002 1.82643 A64 2.31548 -0.00004 0.00025 -0.00033 -0.00009 2.31539 A65 2.14126 0.00005 -0.00023 0.00032 0.00009 2.14134 A66 1.91436 -0.00002 0.00001 -0.00003 0.00000 1.91435 A67 2.26960 0.00003 -0.00018 0.00024 0.00005 2.26965 A68 2.09922 -0.00001 0.00017 -0.00021 -0.00003 2.09918 A69 2.06607 0.00000 -0.00003 0.00003 0.00000 2.06607 A70 2.13223 -0.00002 0.00010 -0.00014 -0.00004 2.13219 A71 2.08468 0.00002 -0.00002 0.00010 0.00008 2.08476 A72 2.04769 0.00000 -0.00003 0.00002 0.00000 2.04768 A73 2.07567 -0.00001 0.00004 -0.00006 -0.00002 2.07565 A74 2.15979 0.00001 -0.00002 0.00004 0.00002 2.15980 A75 2.02170 0.00002 -0.00010 0.00015 0.00005 2.02175 D1 -0.76628 -0.00002 0.00178 -0.00259 -0.00082 -0.76709 D2 3.11373 -0.00004 0.00143 -0.00222 -0.00079 3.11294 D3 1.15795 -0.00004 0.00175 -0.00259 -0.00084 1.15711 D4 1.53347 0.00007 -0.00155 0.00225 0.00071 1.53418 D5 -2.35062 0.00006 -0.00145 0.00207 0.00063 -2.34999 D6 -0.39548 0.00005 -0.00141 0.00200 0.00059 -0.39489 D7 -2.50447 -0.00003 0.00120 -0.00220 -0.00100 -2.50547 D8 -0.48913 -0.00006 0.00140 -0.00238 -0.00099 -0.49012 D9 1.61746 -0.00003 0.00116 -0.00212 -0.00096 1.61651 D10 1.64666 0.00001 0.00133 -0.00232 -0.00099 1.64567 D11 -2.62119 -0.00003 0.00153 -0.00251 -0.00097 -2.62216 D12 -0.51459 0.00000 0.00130 -0.00224 -0.00094 -0.51553 D13 -0.46043 -0.00001 0.00176 -0.00284 -0.00108 -0.46150 D14 1.55491 -0.00004 0.00196 -0.00302 -0.00106 1.55385 D15 -2.62168 -0.00001 0.00173 -0.00276 -0.00103 -2.62271 D16 -0.69224 0.00004 -0.00170 0.00273 0.00103 -0.69121 D17 1.44786 0.00005 -0.00230 0.00345 0.00115 1.44901 D18 -2.76165 0.00004 -0.00216 0.00328 0.00113 -2.76053 D19 2.68851 -0.00002 0.00189 -0.00305 -0.00116 2.68734 D20 0.60792 -0.00002 0.00154 -0.00264 -0.00110 0.60682 D21 -1.42547 -0.00001 0.00169 -0.00280 -0.00111 -1.42658 D22 -2.89750 0.00001 -0.00052 0.00102 0.00050 -2.89700 D23 1.21895 0.00001 -0.00114 0.00189 0.00075 1.21970 D24 -0.90514 0.00002 -0.00132 0.00207 0.00075 -0.90438 D25 -0.76089 0.00002 -0.00010 0.00055 0.00045 -0.76043 D26 -2.92762 0.00002 -0.00072 0.00142 0.00070 -2.92692 D27 1.23148 0.00003 -0.00089 0.00160 0.00071 1.23219 D28 1.27120 -0.00001 -0.00013 0.00053 0.00040 1.27160 D29 -0.89554 -0.00001 -0.00076 0.00141 0.00065 -0.89489 D30 -3.01963 0.00000 -0.00093 0.00158 0.00066 -3.01897 D31 -0.19595 -0.00001 -0.00223 0.00351 0.00128 -0.19467 D32 -2.34308 0.00027 -0.00185 0.00400 0.00215 -2.34093 D33 1.93207 0.00002 -0.00232 0.00362 0.00130 1.93337 D34 0.62014 0.00000 -0.00117 0.00152 0.00035 0.62049 D35 2.73572 0.00003 -0.00136 0.00191 0.00054 2.73626 D36 -1.41258 0.00005 -0.00143 0.00210 0.00067 -1.41191 D37 2.74568 -0.00003 -0.00045 0.00038 -0.00006 2.74561 D38 -1.42193 -0.00001 -0.00064 0.00076 0.00013 -1.42180 D39 0.71296 0.00001 -0.00071 0.00096 0.00025 0.71321 D40 -1.35790 -0.00002 -0.00062 0.00073 0.00011 -1.35779 D41 0.75768 0.00000 -0.00081 0.00112 0.00030 0.75798 D42 2.89257 0.00002 -0.00088 0.00131 0.00042 2.89299 D43 -0.63216 -0.00002 0.00127 -0.00180 -0.00054 -0.63270 D44 -2.63622 -0.00003 0.00067 -0.00098 -0.00032 -2.63654 D45 1.47396 -0.00003 0.00122 -0.00174 -0.00053 1.47344 D46 -0.28960 0.00002 0.00205 -0.00301 -0.00096 -0.29055 D47 1.78512 0.00000 0.00186 -0.00317 -0.00131 1.78380 D48 -2.39851 0.00004 0.00194 -0.00281 -0.00087 -2.39939 D49 -2.43690 -0.00001 0.00238 -0.00353 -0.00115 -2.43805 D50 -0.36219 -0.00003 0.00219 -0.00369 -0.00151 -0.36369 D51 1.73737 0.00001 0.00227 -0.00334 -0.00107 1.73630 D52 1.72733 0.00000 0.00255 -0.00366 -0.00111 1.72622 D53 -2.48115 -0.00002 0.00236 -0.00382 -0.00147 -2.48261 D54 -0.38159 0.00002 0.00244 -0.00347 -0.00103 -0.38262 D55 0.40879 -0.00002 0.00835 -0.01036 -0.00201 0.40678 D56 -2.73476 -0.00017 0.00037 -0.00463 -0.00425 -2.73902 D57 -1.66443 0.00002 0.00857 -0.01018 -0.00161 -1.66604 D58 1.47520 -0.00012 0.00059 -0.00444 -0.00385 1.47135 D59 2.46338 0.00005 0.00872 -0.01044 -0.00172 2.46166 D60 -0.68018 -0.00009 0.00075 -0.00471 -0.00396 -0.68414 D61 3.12569 0.00087 0.01111 0.00263 0.01375 3.13944 D62 -0.01022 -0.00030 -0.00931 0.00486 -0.00446 -0.01468 D63 -0.01426 0.00099 0.01779 -0.00216 0.01562 0.00136 D64 3.13301 -0.00018 -0.00264 0.00006 -0.00258 3.13043 D65 -3.13649 -0.00029 -0.00131 -0.00349 -0.00480 -3.14129 D66 -0.00431 -0.00019 0.00074 -0.00384 -0.00311 -0.00742 D67 0.00348 -0.00042 -0.00791 0.00126 -0.00666 -0.00318 D68 3.13566 -0.00031 -0.00586 0.00090 -0.00496 3.13070 D69 0.01817 -0.00109 -0.01901 0.00201 -0.01700 0.00117 D70 -3.12940 0.00014 0.00250 -0.00033 0.00217 -3.12723 D71 -0.01504 0.00077 0.01290 -0.00109 0.01181 -0.00322 D72 3.13171 0.00043 0.00790 -0.00072 0.00718 3.13889 D73 0.02085 0.00030 0.00435 0.00063 0.00497 0.02582 D74 -3.12911 0.00025 0.00361 0.00037 0.00399 -3.12512 D75 -3.11598 0.00012 0.00158 0.00029 0.00187 -3.11411 D76 0.01725 0.00007 0.00084 0.00004 0.00088 0.01813 D77 3.14137 0.00000 0.00025 -0.00072 -0.00048 3.14089 D78 -0.01988 -0.00031 -0.00561 -0.00083 -0.00644 -0.02632 D79 -0.00516 0.00018 0.00311 -0.00037 0.00274 -0.00242 D80 3.11678 -0.00013 -0.00275 -0.00048 -0.00323 3.11355 D81 -0.02231 0.00000 0.00022 -0.00019 0.00003 -0.02228 D82 3.09759 0.00014 0.00282 -0.00063 0.00219 3.09979 D83 3.12449 -0.00020 -0.00280 -0.00056 -0.00336 3.12113 D84 -0.03879 -0.00006 -0.00020 -0.00100 -0.00120 -0.03999 D85 -0.01144 0.00050 0.00702 0.00030 0.00732 -0.00413 D86 3.13834 0.00055 0.00774 0.00055 0.00828 3.14663 D87 0.00181 -0.00010 -0.00150 0.00005 -0.00144 0.00037 D88 -3.13006 -0.00005 -0.00086 0.00012 -0.00074 -3.13080 D89 3.13527 -0.00015 -0.00221 -0.00019 -0.00240 3.13286 D90 0.00340 -0.00010 -0.00158 -0.00012 -0.00170 0.00170 D91 -2.93684 -0.00010 -0.00256 0.00072 -0.00184 -2.93867 D92 -0.50398 -0.00007 -0.00187 0.00031 -0.00155 -0.50553 D93 0.22346 0.00019 0.00302 0.00082 0.00384 0.22730 D94 2.65632 0.00023 0.00371 0.00041 0.00413 2.66044 D95 0.00912 -0.00045 -0.00431 0.00011 -0.00420 0.00491 D96 3.13174 -0.00075 -0.00997 0.00001 -0.00996 3.12177 D97 0.00204 0.00146 0.01852 0.00102 0.01955 0.02159 D98 -3.10429 -0.00210 -0.02752 -0.00127 -0.02880 -3.13309 D99 -0.00088 -0.00147 -0.01965 -0.00121 -0.02087 -0.02175 D100 3.10471 0.00218 0.02737 0.00114 0.02849 3.13320 D101 0.00694 -0.00020 -0.00277 -0.00015 -0.00291 0.00403 D102 -3.13922 0.00009 0.00166 -0.00047 0.00119 -3.13803 D103 -3.12643 -0.00029 -0.00456 0.00016 -0.00439 -3.13082 D104 0.01060 0.00000 -0.00013 -0.00016 -0.00029 0.01031 D105 3.13674 -0.00006 -0.00119 0.00041 -0.00078 3.13596 D106 -0.01510 -0.00011 -0.00186 0.00034 -0.00152 -0.01662 D107 -0.01568 0.00006 0.00117 0.00000 0.00117 -0.01451 D108 3.11568 0.00001 0.00050 -0.00007 0.00043 3.11610 D109 -3.13844 0.00033 0.00487 -0.00015 0.00472 -3.13373 D110 0.02423 0.00019 0.00234 0.00028 0.00262 0.02685 D111 0.00877 -0.00003 -0.00058 0.00025 -0.00033 0.00844 D112 -3.11174 -0.00017 -0.00311 0.00068 -0.00243 -3.11417 Item Value Threshold Converged? Maximum Force 0.002176 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.029600 0.001800 NO RMS Displacement 0.005757 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.472410 0.000000 3 O 1.459812 2.604207 0.000000 4 C 2.626294 2.930804 3.817488 0.000000 5 C 2.846837 3.000933 4.203317 1.524758 0.000000 6 O 4.240225 4.388470 5.540757 2.478688 1.422428 7 C 2.591918 3.272058 3.654908 2.488882 1.518458 8 C 3.932925 4.331124 4.983002 3.711887 2.332294 9 C 4.786632 5.014235 5.996977 3.637291 2.290625 10 O 1.652294 2.518099 2.524831 1.402678 2.377671 11 N 5.812674 6.263032 6.878154 4.468431 3.407059 12 C 6.073657 6.705906 7.020366 4.447166 3.808424 13 N 7.260106 7.958498 8.115079 5.682977 5.085786 14 C 9.641403 10.140232 10.537809 8.548475 7.446336 15 C 9.005626 9.365897 9.968915 8.092058 6.828137 16 C 11.036001 11.539544 11.897620 9.984925 8.876951 17 N 11.879742 12.475069 12.684214 10.718982 9.735920 18 N 11.658158 12.074783 12.536512 10.758503 9.541501 19 C 11.037890 11.343393 11.958912 10.288749 8.965988 20 N 9.829759 10.087641 10.793364 9.106501 7.747909 21 C 7.012465 7.455621 8.022538 5.831966 4.700356 22 C 7.805337 8.403925 8.709780 6.446631 5.559542 23 C 9.093539 9.702175 9.952446 7.809856 6.893716 24 C 7.673023 7.983196 8.698892 6.757432 5.451686 25 O 1.672997 2.529825 2.542984 3.002972 2.415575 26 H 3.063475 2.894534 4.278126 1.082844 2.169185 27 H 3.505854 3.994041 4.514539 1.085037 2.148946 28 H 2.913364 2.548290 4.361968 2.153332 1.081588 29 H 3.027992 4.006230 3.820925 2.630432 2.125836 30 H 4.579750 5.172622 5.407397 4.561180 3.307020 31 H 4.026360 4.123972 5.118008 4.170709 2.720446 32 H 5.481996 5.461662 6.763801 4.368595 2.961632 33 H 5.507857 6.183861 6.431966 3.669739 3.361591 34 H 12.835184 13.404962 13.644986 11.683777 10.676350 35 H 11.748759 12.367261 12.564047 10.418605 9.541810 36 H 11.749211 11.989690 12.667407 11.116903 9.743251 37 H 9.767127 10.457998 10.558413 8.404529 7.626731 38 H 7.376694 7.538515 8.447817 6.668720 5.245248 6 7 8 9 10 6 O 0.000000 7 C 2.305810 0.000000 8 C 2.370426 1.522293 0.000000 9 C 1.395404 2.375514 1.545526 0.000000 10 O 3.573237 2.574305 4.065163 4.459904 0.000000 11 N 2.301639 3.287059 2.519929 1.458991 5.255028 12 C 2.760928 3.739563 3.459732 2.532809 5.196594 13 N 4.014590 4.905648 4.498031 3.631323 6.372825 14 C 6.327617 7.051745 5.896656 5.247689 9.235334 15 C 5.780959 6.440066 5.111589 4.554141 8.787739 16 C 7.756207 8.450807 7.262553 6.662968 10.657413 17 N 8.590149 9.311858 8.246997 7.606279 11.374749 18 N 8.463235 9.092269 7.781916 7.275762 11.425735 19 C 7.959387 8.523109 7.112667 6.694949 10.954155 20 N 6.776824 7.335332 5.897990 5.487839 9.781366 21 C 3.598307 4.430130 3.366427 2.528752 6.572547 22 C 4.426915 5.275764 4.469545 3.638267 7.152846 23 C 5.754080 6.543744 5.627693 4.878604 8.490337 24 C 4.440075 5.121730 3.780004 3.173535 7.473905 25 O 3.554998 1.380547 2.464959 3.638616 2.493958 26 H 3.030857 3.388522 4.490913 4.292811 2.052579 27 H 2.549380 2.968740 4.090455 3.759875 2.014023 28 H 2.053014 2.138276 2.645702 2.715394 2.902217 29 H 2.607238 1.089223 2.142961 2.734813 2.584701 30 H 3.229460 2.207190 1.082386 2.196237 4.750168 31 H 2.947856 2.138413 1.084124 2.174330 4.495690 32 H 2.039376 3.243084 2.192673 1.083282 5.287248 33 H 2.504883 3.468586 3.630912 2.799551 4.422648 34 H 9.517198 10.260865 9.154614 8.514662 12.353721 35 H 8.352881 9.204187 8.250809 7.496736 11.112793 36 H 8.784920 9.290239 7.833061 7.494208 11.768532 37 H 6.494979 7.276731 6.495489 5.747545 9.053250 38 H 4.375560 4.939297 3.475315 3.046638 7.369892 11 12 13 14 15 11 N 0.000000 12 C 1.366424 0.000000 13 N 2.233110 1.281303 0.000000 14 C 4.088324 4.440775 3.720571 0.000000 15 C 3.709036 4.479537 4.147157 1.413802 0.000000 16 C 5.525296 5.826991 4.992275 1.437127 2.406152 17 N 6.336807 6.371443 5.336634 2.436657 3.674768 18 N 6.309963 6.814105 6.110592 2.396011 2.734455 19 C 5.957729 6.711943 6.246004 2.673649 2.255872 20 N 4.879260 5.781877 5.513523 2.423575 1.368922 21 C 1.372071 2.188634 2.293293 2.749093 2.369059 22 C 2.209506 2.110978 1.385589 2.381078 2.781604 23 C 3.507363 3.450697 2.492753 1.407878 2.454118 24 C 2.511747 3.544895 3.596948 2.445347 1.403264 25 O 4.618102 5.079067 6.202982 8.197350 7.513099 26 H 5.227318 5.260744 6.498029 9.306233 8.798637 27 H 4.252288 3.917409 5.070969 8.243761 7.959178 28 H 4.059772 4.684433 5.950501 7.958604 7.181156 29 H 3.173939 3.248333 4.329443 6.852792 6.450072 30 H 2.602316 3.489223 4.297969 5.357538 4.627089 31 H 3.358357 4.440667 5.464586 6.442743 5.467283 32 H 2.043945 3.274142 4.219071 5.180272 4.293773 33 H 2.116333 1.068640 2.084986 5.503713 5.530219 34 H 7.278051 7.348159 6.316696 3.290407 4.390808 35 H 6.148530 5.996992 4.871381 2.648868 4.015253 36 H 6.879971 7.712381 7.299766 3.749565 3.233078 37 H 4.318061 3.963508 2.786607 2.178147 3.437745 38 H 2.898542 4.147863 4.451805 3.408646 2.139202 16 17 18 19 20 16 C 0.000000 17 N 1.365488 0.000000 18 N 1.299797 2.274105 0.000000 19 C 2.257597 3.502071 1.349805 0.000000 20 N 2.734887 4.099144 2.368556 1.282894 0.000000 21 C 4.181984 5.078089 4.937917 4.624900 3.614576 22 C 3.728375 4.283116 4.776599 4.860928 4.150437 23 C 2.512249 2.923206 3.693752 4.080947 3.708236 24 C 3.712932 4.874237 4.137361 3.533315 2.381341 25 O 9.558430 10.450082 10.124136 9.481914 8.290637 26 H 10.740552 11.499470 11.483368 10.970348 9.767720 27 H 9.666807 10.285542 10.541369 10.201097 9.079742 28 H 9.366245 10.320903 9.915588 9.214621 7.956432 29 H 8.243909 8.973971 9.006075 8.588233 7.474813 30 H 6.665775 7.631128 7.174815 6.552267 5.403882 31 H 7.752594 8.840948 8.116741 7.291194 6.038595 32 H 6.533239 7.583256 7.002784 6.294302 5.051800 33 H 6.879440 7.369250 7.881285 7.770899 6.813563 34 H 1.989361 0.996224 2.384930 3.726744 4.567188 35 H 2.034757 0.993701 3.130507 4.263403 4.678955 36 H 3.203820 4.320959 2.047843 1.076378 2.015670 37 H 2.798076 2.674759 4.089264 4.754331 4.595714 38 H 4.545242 5.791219 4.735002 3.862023 2.586989 21 22 23 24 25 21 C 0.000000 22 C 1.419326 0.000000 23 C 2.414237 1.364378 0.000000 24 C 1.370373 2.448136 2.847425 0.000000 25 O 5.670543 6.544142 7.762806 6.219539 0.000000 26 H 6.578982 7.241712 8.602371 7.444755 3.750363 27 H 5.616108 6.008275 7.362864 6.699216 3.726419 28 H 5.242851 6.266672 7.559117 5.778660 2.619898 29 H 4.326327 4.899293 6.168662 5.225697 2.028755 30 H 3.111379 4.118467 5.143542 3.438507 2.970122 31 H 4.042448 5.289632 6.367616 4.143612 2.615935 32 H 2.674912 3.955002 5.049432 2.918210 4.360212 33 H 3.200903 3.152824 4.463542 4.524596 4.765839 34 H 5.994222 5.256271 3.901976 5.675894 11.387108 35 H 4.996375 3.996697 2.666747 5.040303 10.400879 36 H 5.582613 5.914295 5.156965 4.394505 10.175659 37 H 3.386484 2.110608 1.073668 3.920579 8.496458 38 H 2.159188 3.438243 3.919780 1.072758 5.913079 26 27 28 29 30 26 H 0.000000 27 H 1.764129 0.000000 28 H 2.352586 3.000680 0.000000 29 H 3.683672 2.738581 3.020811 0.000000 30 H 5.433590 4.815145 3.711918 2.450126 0.000000 31 H 4.775327 4.751204 2.587083 3.024007 1.760993 32 H 4.837637 4.576308 3.039566 3.766927 2.811420 33 H 4.485227 2.989290 4.345034 2.862351 3.848769 34 H 12.448394 11.258970 11.229430 9.948709 8.533025 35 H 11.184026 9.899597 10.188682 8.796098 7.701441 36 H 11.770004 11.093646 9.907592 9.429956 7.279460 37 H 9.213135 7.848932 8.369267 6.778798 5.994089 38 H 7.284985 6.779397 5.380607 5.260646 3.253268 31 32 33 34 35 31 H 0.000000 32 H 2.356607 0.000000 33 H 4.629922 3.671380 0.000000 34 H 9.701683 8.429284 8.347999 0.000000 35 H 8.927024 7.539752 6.938537 1.676277 0.000000 36 H 7.893479 7.012210 8.762289 4.350910 5.150759 37 H 7.303514 6.002244 4.869780 3.636298 2.132982 38 H 3.562098 2.547359 5.013157 6.528282 6.033405 36 37 38 36 H 0.000000 37 H 5.810444 0.000000 38 H 4.529409 4.992893 0.000000 Framework group C1[X(C14H13N5O5P)] Deg. of freedom 108 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -5.221257 -0.497225 0.580049 2 8 0 -5.617442 -1.181685 -0.661942 3 8 0 -6.008738 -0.456931 1.808586 4 6 0 -4.015813 1.254447 -0.961369 5 6 0 -2.956094 0.159427 -1.014417 6 8 0 -1.690460 0.587945 -1.502108 7 6 0 -2.642305 -0.319148 0.392075 8 6 0 -1.360429 -1.097753 0.131421 9 6 0 -0.701640 -0.244196 -0.975867 10 8 0 -4.810678 1.051505 0.176396 11 7 0 0.381784 0.609642 -0.500670 12 6 0 0.302542 1.924250 -0.136475 13 7 0 1.407276 2.445990 0.249645 14 6 0 4.386862 0.218012 0.220695 15 6 0 3.735890 -0.951271 -0.235212 16 6 0 5.798858 0.080269 0.450105 17 7 0 6.541278 1.138134 0.890890 18 7 0 6.419946 -1.048528 0.278237 19 6 0 5.676689 -2.096783 -0.134926 20 7 0 4.422905 -2.123020 -0.405392 21 6 0 1.692775 0.244515 -0.325847 22 6 0 2.332622 1.419777 0.147271 23 6 0 3.668382 1.411375 0.425123 24 6 0 2.360636 -0.937241 -0.513828 25 8 0 -3.681246 -1.029708 0.959188 26 1 0 -4.624380 1.260441 -1.857004 27 1 0 -3.536912 2.222222 -0.854736 28 1 0 -3.307100 -0.672956 -1.609199 29 1 0 -2.412903 0.553090 1.002797 30 1 0 -0.717136 -1.215359 0.993919 31 1 0 -1.613562 -2.080117 -0.250954 32 1 0 -0.277002 -0.859372 -1.759922 33 1 0 -0.629444 2.443677 -0.196373 34 1 0 7.524964 0.988515 0.841513 35 1 0 6.246667 2.055330 0.647176 36 1 0 6.224327 -3.015237 -0.257906 37 1 0 4.133827 2.300619 0.806395 38 1 0 1.889852 -1.841081 -0.848862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7136356 0.0792117 0.0756128 Isotopes: P-31,O-16,O-16,C-12,C-12,O-16,C-12,C-12,C-12,O-16,N-14,C-12,N-14,C-12, C-12,C-12,N-14,N-14,C-12,N-14,C-12,C-12,C-12,C-12,O-16,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1 405 basis functions 776 primitive gaussians 94 alpha electrons 94 beta electrons nuclear repulsion energy 2338.8878804790 Hartrees. Initial guess read from the read-write file: of initial guess= 0.0000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UHF) = -1525.17103594 A.U. after 11 cycles Convg = 0.3611D-08 -V/T = 2.0014 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000227210 RMS 0.000041857 Step number 3 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 1.05D+00 RLast= 5.84D-02 DXMaxT set to 1.75D-01 Eigenvalues --- 0.00566 0.00768 0.00895 0.01484 0.01542 Eigenvalues --- 0.01827 0.01898 0.01979 0.02074 0.02089 Eigenvalues --- 0.02112 0.02145 0.02174 0.02269 0.02287 Eigenvalues --- 0.02319 0.02407 0.02567 0.02583 0.02757 Eigenvalues --- 0.02772 0.03140 0.03595 0.03986 0.04374 Eigenvalues --- 0.04872 0.04893 0.04946 0.05349 0.05500 Eigenvalues --- 0.06023 0.06116 0.06464 0.06549 0.07304 Eigenvalues --- 0.07479 0.08314 0.08692 0.10750 0.11418 Eigenvalues --- 0.13932 0.15135 0.15643 0.15962 0.15988 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16003 Eigenvalues --- 0.16529 0.16819 0.18400 0.19019 0.20597 Eigenvalues --- 0.22062 0.23083 0.23211 0.23612 0.24025 Eigenvalues --- 0.24894 0.24997 0.24997 0.24999 0.25000 Eigenvalues --- 0.25019 0.25052 0.27618 0.28834 0.29132 Eigenvalues --- 0.34879 0.35386 0.35505 0.35605 0.35646 Eigenvalues --- 0.35703 0.35769 0.36434 0.36556 0.36770 Eigenvalues --- 0.36889 0.37102 0.37378 0.37874 0.38708 Eigenvalues --- 0.39409 0.39824 0.41060 0.42136 0.43393 Eigenvalues --- 0.43771 0.44324 0.44660 0.47628 0.48363 Eigenvalues --- 0.48825 0.49180 0.49332 0.49593 0.50015 Eigenvalues --- 0.50943 0.51795 0.52941 0.65135 0.68891 Eigenvalues --- 0.69561 0.86615 0.917191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quartic linear search produced a step of 0.05572. Iteration 1 RMS(Cart)= 0.00706265 RMS(Int)= 0.00001100 Iteration 2 RMS(Cart)= 0.00002677 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78245 0.00007 0.00003 0.00012 0.00015 2.78260 R2 2.75865 0.00005 0.00002 0.00008 0.00009 2.75874 R3 3.12238 -0.00007 -0.00002 -0.00015 -0.00018 3.12221 R4 3.16151 -0.00006 -0.00003 -0.00016 -0.00018 3.16132 R5 2.88137 -0.00005 -0.00004 -0.00027 -0.00031 2.88107 R6 2.65068 0.00002 0.00004 0.00011 0.00015 2.65082 R7 2.04628 0.00001 -0.00001 0.00002 0.00001 2.04629 R8 2.05042 0.00000 -0.00001 0.00000 -0.00001 2.05042 R9 2.68800 0.00008 0.00005 0.00036 0.00041 2.68841 R10 2.86947 -0.00002 -0.00001 -0.00011 -0.00012 2.86935 R11 2.04391 -0.00001 -0.00002 -0.00007 -0.00009 2.04382 R12 2.63693 -0.00001 0.00001 0.00000 0.00002 2.63695 R13 2.87672 -0.00001 -0.00005 -0.00016 -0.00020 2.87651 R14 2.60886 0.00007 0.00003 0.00017 0.00020 2.60905 R15 2.05833 -0.00002 -0.00002 -0.00007 -0.00009 2.05824 R16 2.92062 -0.00005 -0.00003 -0.00033 -0.00036 2.92026 R17 2.04541 -0.00001 0.00000 -0.00002 -0.00003 2.04539 R18 2.04870 0.00001 0.00000 0.00002 0.00002 2.04872 R19 2.75709 0.00010 0.00001 0.00031 0.00031 2.75741 R20 2.04711 0.00001 0.00000 0.00004 0.00005 2.04715 R21 2.58217 0.00000 0.00000 0.00000 0.00000 2.58217 R22 2.59284 0.00002 0.00001 0.00005 0.00006 2.59290 R23 2.42131 0.00000 0.00000 0.00000 0.00000 2.42131 R24 2.01944 -0.00001 -0.00002 -0.00005 -0.00007 2.01937 R25 2.61838 0.00001 0.00001 0.00003 0.00004 2.61842 R26 2.67170 0.00001 -0.00001 0.00002 0.00001 2.67171 R27 2.71578 -0.00012 -0.00005 -0.00038 -0.00043 2.71535 R28 2.66050 0.00011 0.00003 0.00031 0.00034 2.66085 R29 2.58689 -0.00013 -0.00004 -0.00032 -0.00036 2.58652 R30 2.65178 0.00011 0.00003 0.00032 0.00035 2.65213 R31 2.58040 -0.00002 -0.00002 -0.00007 -0.00009 2.58031 R32 2.45626 0.00021 0.00005 0.00040 0.00045 2.45671 R33 1.88259 0.00000 0.00000 0.00000 0.00000 1.88259 R34 1.87782 0.00000 0.00001 0.00001 0.00002 1.87784 R35 2.55076 -0.00023 -0.00007 -0.00052 -0.00059 2.55017 R36 2.42432 0.00018 0.00005 0.00033 0.00037 2.42469 R37 2.03406 0.00000 0.00000 0.00001 0.00000 2.03406 R38 2.68214 0.00007 0.00001 0.00018 0.00018 2.68232 R39 2.58963 -0.00008 -0.00004 -0.00021 -0.00025 2.58938 R40 2.57830 -0.00008 -0.00002 -0.00021 -0.00023 2.57807 R41 2.02894 0.00000 0.00000 0.00001 0.00001 2.02894 R42 2.02722 0.00000 0.00000 0.00001 0.00001 2.02723 A1 2.18653 0.00001 -0.00001 0.00001 -0.00001 2.18652 A2 1.87184 0.00001 0.00001 0.00013 0.00014 1.87197 A3 1.86595 -0.00002 -0.00002 -0.00016 -0.00017 1.86578 A4 1.88996 -0.00002 -0.00003 -0.00027 -0.00029 1.88966 A5 1.89086 0.00001 0.00002 0.00003 0.00005 1.89091 A6 1.69608 0.00000 0.00005 0.00036 0.00040 1.69648 A7 1.89458 -0.00002 0.00000 -0.00003 -0.00003 1.89456 A8 1.94529 0.00003 0.00006 0.00033 0.00039 1.94568 A9 1.91475 -0.00001 -0.00002 -0.00015 -0.00017 1.91458 A10 1.93182 -0.00002 -0.00002 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1.95797 0.00000 0.00001 0.00016 0.00017 1.95814 A30 1.92546 0.00000 -0.00002 -0.00011 -0.00013 1.92532 A31 1.89797 0.00000 0.00001 0.00007 0.00008 1.89805 A32 1.87285 0.00002 0.00000 0.00004 0.00004 1.87289 A33 1.87554 0.00005 0.00000 0.00016 0.00017 1.87571 A34 1.92141 -0.00003 -0.00002 -0.00016 -0.00019 1.92122 A35 1.98929 -0.00010 -0.00001 -0.00061 -0.00062 1.98867 A36 1.95197 0.00004 0.00002 0.00034 0.00035 1.95232 A37 1.85145 0.00003 0.00001 0.00023 0.00024 1.85170 A38 2.06529 0.00006 0.00008 0.00083 0.00091 2.06620 A39 2.22280 0.00008 0.00001 0.00037 0.00037 2.22317 A40 2.20842 -0.00008 0.00000 -0.00036 -0.00037 2.20805 A41 1.85196 0.00000 0.00000 0.00001 0.00000 1.85196 A42 2.00653 0.00001 0.00001 0.00001 0.00002 2.00654 A43 2.09817 -0.00001 0.00001 -0.00003 -0.00002 2.09816 A44 2.17841 0.00000 0.00000 -0.00002 -0.00003 2.17838 A45 1.82550 0.00002 0.00000 0.00006 0.00005 1.82555 A46 2.00931 0.00000 0.00001 -0.00001 -0.00001 2.00930 A47 2.10933 0.00001 0.00001 0.00010 0.00011 2.10944 A48 2.16454 -0.00001 -0.00002 -0.00009 -0.00010 2.16444 A49 2.11406 0.00003 0.00002 0.00012 0.00014 2.11420 A50 2.10250 -0.00005 -0.00003 -0.00019 -0.00022 2.10229 A51 2.06658 0.00002 0.00001 0.00008 0.00009 2.06667 A52 2.10769 0.00006 0.00004 0.00028 0.00031 2.10801 A53 2.13129 -0.00002 0.00000 -0.00009 -0.00009 2.13120 A54 2.04393 -0.00003 -0.00003 -0.00019 -0.00021 2.04372 A55 1.98724 0.00000 0.00001 0.00007 0.00007 1.98731 A56 2.06542 0.00001 -0.00002 0.00004 0.00002 2.06544 A57 2.00338 0.00000 -0.00002 0.00000 -0.00002 2.00336 A58 2.03956 0.00002 -0.00001 0.00012 0.00011 2.03968 A59 2.23771 -0.00003 0.00003 -0.00009 -0.00007 2.23764 A60 2.00146 0.00004 0.00003 0.00029 0.00031 2.00177 A61 2.04395 -0.00002 -0.00002 -0.00017 -0.00020 2.04375 A62 2.03394 0.00000 -0.00002 -0.00003 -0.00005 2.03389 A63 1.82643 -0.00001 0.00000 0.00000 0.00000 1.82643 A64 2.31539 -0.00004 -0.00003 -0.00018 -0.00021 2.31518 A65 2.14134 0.00004 0.00003 0.00018 0.00021 2.14155 A66 1.91435 -0.00002 0.00000 -0.00007 -0.00007 1.91428 A67 2.26965 0.00003 0.00002 0.00018 0.00020 2.26985 A68 2.09918 -0.00001 -0.00002 -0.00011 -0.00013 2.09905 A69 2.06607 0.00000 0.00000 0.00001 0.00002 2.06609 A70 2.13219 -0.00002 -0.00001 -0.00014 -0.00015 2.13204 A71 2.08476 0.00002 0.00001 0.00013 0.00013 2.08490 A72 2.04768 0.00000 0.00000 0.00001 0.00001 2.04770 A73 2.07565 0.00000 0.00000 -0.00002 -0.00002 2.07563 A74 2.15980 0.00000 0.00000 0.00000 0.00001 2.15981 A75 2.02175 0.00002 0.00001 0.00017 0.00018 2.02194 D1 -0.76709 -0.00003 -0.00021 -0.00190 -0.00211 -0.76921 D2 3.11294 -0.00003 -0.00018 -0.00180 -0.00198 3.11097 D3 1.15711 -0.00004 -0.00021 -0.00190 -0.00211 1.15499 D4 1.53418 0.00006 0.00018 0.00168 0.00186 1.53604 D5 -2.34999 0.00006 0.00017 0.00158 0.00175 -2.34824 D6 -0.39489 0.00005 0.00016 0.00144 0.00161 -0.39328 D7 -2.50547 -0.00003 -0.00017 -0.00209 -0.00225 -2.50773 D8 -0.49012 -0.00004 -0.00019 -0.00184 -0.00203 -0.49215 D9 1.61651 -0.00002 -0.00016 -0.00195 -0.00211 1.61439 D10 1.64567 -0.00001 -0.00018 -0.00217 -0.00235 1.64332 D11 -2.62216 -0.00002 -0.00020 -0.00193 -0.00212 -2.62428 D12 -0.51553 0.00000 -0.00017 -0.00204 -0.00221 -0.51774 D13 -0.46150 -0.00001 -0.00022 -0.00225 -0.00247 -0.46398 D14 1.55385 -0.00002 -0.00024 -0.00200 -0.00225 1.55160 D15 -2.62271 -0.00001 -0.00022 -0.00212 -0.00233 -2.62504 D16 -0.69121 0.00003 0.00022 0.00204 0.00226 -0.68895 D17 1.44901 0.00004 0.00028 0.00238 0.00266 1.45167 D18 -2.76053 0.00003 0.00026 0.00226 0.00253 -2.75800 D19 2.68734 -0.00002 -0.00024 -0.00287 -0.00311 2.68423 D20 0.60682 -0.00003 -0.00020 -0.00284 -0.00305 0.60377 D21 -1.42658 -0.00002 -0.00022 -0.00284 -0.00306 -1.42964 D22 -2.89700 0.00001 0.00008 0.00095 0.00103 -2.89598 D23 1.21970 0.00000 0.00015 0.00136 0.00151 1.22121 D24 -0.90438 0.00001 0.00016 0.00139 0.00155 -0.90283 D25 -0.76043 0.00002 0.00003 0.00095 0.00099 -0.75945 D26 -2.92692 0.00001 0.00011 0.00137 0.00147 -2.92544 D27 1.23219 0.00002 0.00012 0.00139 0.00151 1.23370 D28 1.27160 0.00000 0.00003 0.00092 0.00095 1.27255 D29 -0.89489 -0.00001 0.00011 0.00133 0.00143 -0.89345 D30 -3.01897 0.00000 0.00012 0.00135 0.00148 -3.01749 D31 -0.19467 0.00002 0.00028 0.00353 0.00381 -0.19086 D32 -2.34093 0.00010 0.00029 0.00415 0.00444 -2.33649 D33 1.93337 0.00006 0.00029 0.00387 0.00416 1.93752 D34 0.62049 0.00001 0.00013 0.00112 0.00124 0.62173 D35 2.73626 0.00002 0.00016 0.00132 0.00148 2.73774 D36 -1.41191 0.00002 0.00017 0.00137 0.00154 -1.41037 D37 2.74561 0.00000 0.00004 0.00037 0.00040 2.74602 D38 -1.42180 0.00000 0.00007 0.00057 0.00064 -1.42116 D39 0.71321 0.00000 0.00008 0.00062 0.00070 0.71391 D40 -1.35779 0.00000 0.00006 0.00063 0.00069 -1.35710 D41 0.75798 0.00000 0.00009 0.00084 0.00093 0.75891 D42 2.89299 0.00000 0.00011 0.00089 0.00099 2.89398 D43 -0.63270 -0.00002 -0.00015 -0.00121 -0.00136 -0.63405 D44 -2.63654 -0.00003 -0.00008 -0.00078 -0.00086 -2.63740 D45 1.47344 -0.00002 -0.00014 -0.00113 -0.00127 1.47217 D46 -0.29055 -0.00001 -0.00024 -0.00277 -0.00302 -0.29357 D47 1.78380 0.00000 -0.00025 -0.00291 -0.00316 1.78065 D48 -2.39939 0.00000 -0.00023 -0.00280 -0.00303 -2.40241 D49 -2.43805 -0.00001 -0.00029 -0.00297 -0.00326 -2.44131 D50 -0.36369 0.00000 -0.00029 -0.00311 -0.00340 -0.36709 D51 1.73630 -0.00001 -0.00027 -0.00300 -0.00327 1.73303 D52 1.72622 -0.00002 -0.00030 -0.00309 -0.00339 1.72283 D53 -2.48261 -0.00001 -0.00030 -0.00323 -0.00353 -2.48614 D54 -0.38262 -0.00001 -0.00028 -0.00312 -0.00340 -0.38602 D55 0.40678 -0.00008 -0.00089 -0.00921 -0.01010 0.39668 D56 -2.73902 -0.00003 -0.00027 -0.00504 -0.00532 -2.74433 D57 -1.66604 -0.00007 -0.00089 -0.00899 -0.00988 -1.67593 D58 1.47135 -0.00003 -0.00027 -0.00483 -0.00510 1.46624 D59 2.46166 -0.00008 -0.00091 -0.00920 -0.01011 2.45155 D60 -0.68414 -0.00003 -0.00029 -0.00504 -0.00533 -0.68946 D61 3.13944 0.00011 -0.00027 0.00579 0.00552 3.14496 D62 -0.01468 0.00003 0.00062 0.00286 0.00348 -0.01119 D63 0.00136 0.00007 -0.00079 0.00231 0.00152 0.00288 D64 3.13043 -0.00001 0.00010 -0.00062 -0.00051 3.12991 D65 -3.14129 -0.00007 -0.00015 -0.00424 -0.00438 -3.14567 D66 -0.00742 -0.00006 -0.00024 -0.00393 -0.00417 -0.01159 D67 -0.00318 -0.00003 0.00037 -0.00079 -0.00042 -0.00360 D68 3.13070 -0.00002 0.00027 -0.00049 -0.00022 3.13048 D69 0.00117 -0.00008 0.00082 -0.00271 -0.00188 -0.00071 D70 -3.12723 0.00001 -0.00011 0.00037 0.00026 -3.12697 D71 -0.00322 0.00006 -0.00054 0.00206 0.00151 -0.00171 D72 3.13889 0.00004 -0.00034 0.00127 0.00093 3.13982 D73 0.02582 0.00000 -0.00013 -0.00023 -0.00036 0.02546 D74 -3.12512 0.00000 -0.00011 0.00014 0.00003 -3.12509 D75 -3.11411 -0.00001 -0.00004 -0.00034 -0.00038 -3.11450 D76 0.01813 0.00000 -0.00003 0.00003 0.00000 0.01814 D77 3.14089 0.00000 -0.00005 -0.00011 -0.00016 3.14073 D78 -0.02632 0.00000 0.00016 0.00011 0.00027 -0.02605 D79 -0.00242 0.00000 -0.00014 0.00000 -0.00014 -0.00256 D80 3.11355 0.00000 0.00008 0.00022 0.00030 3.11385 D81 -0.02228 0.00000 -0.00002 -0.00001 -0.00003 -0.02231 D82 3.09979 0.00000 -0.00014 0.00014 0.00000 3.09978 D83 3.12113 0.00000 0.00007 -0.00013 -0.00005 3.12108 D84 -0.03999 0.00000 -0.00005 0.00002 -0.00003 -0.04002 D85 -0.00413 0.00000 -0.00025 -0.00023 -0.00048 -0.00460 D86 -3.13656 -0.00001 -0.00026 -0.00060 -0.00085 -3.13742 D87 0.00037 -0.00001 0.00006 -0.00019 -0.00013 0.00024 D88 -3.13080 -0.00001 0.00004 -0.00016 -0.00012 -3.13092 D89 3.13286 0.00000 0.00007 0.00018 0.00025 3.13311 D90 0.00170 0.00000 0.00005 0.00020 0.00025 0.00196 D91 -2.93867 0.00000 0.00014 0.00028 0.00042 -2.93826 D92 -0.50553 0.00001 0.00009 0.00042 0.00051 -0.50502 D93 0.22730 0.00000 -0.00007 0.00007 0.00000 0.22730 D94 2.66044 0.00001 -0.00012 0.00022 0.00010 2.66054 D95 0.00491 0.00001 0.00017 0.00046 0.00062 0.00554 D96 3.12177 0.00001 0.00037 0.00067 0.00105 3.12282 D97 0.02159 -0.00001 -0.00064 -0.00106 -0.00170 0.01990 D98 -3.13309 0.00001 0.00096 0.00148 0.00244 -3.13065 D99 -0.02175 0.00001 0.00067 0.00093 0.00160 -0.02015 D100 3.13320 -0.00002 -0.00096 -0.00166 -0.00262 3.13058 D101 0.00403 -0.00001 0.00010 -0.00075 -0.00065 0.00338 D102 -3.13803 0.00000 -0.00009 -0.00005 -0.00013 -3.13816 D103 -3.13082 -0.00002 0.00018 -0.00101 -0.00083 -3.13165 D104 0.01031 0.00000 0.00000 -0.00031 -0.00031 0.01000 D105 3.13596 -0.00001 0.00007 -0.00002 0.00005 3.13600 D106 -0.01662 0.00000 0.00009 -0.00005 0.00004 -0.01658 D107 -0.01451 0.00001 -0.00004 0.00033 0.00028 -0.01423 D108 3.11610 0.00001 -0.00002 0.00030 0.00027 3.11638 D109 -3.13373 0.00002 -0.00019 0.00100 0.00081 -3.13292 D110 0.02685 0.00002 -0.00007 0.00086 0.00079 0.02764 D111 0.00844 0.00000 0.00004 0.00014 0.00017 0.00861 D112 -3.11417 0.00000 0.00015 0.00000 0.00015 -3.11402 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.025705 0.001800 NO RMS Displacement 0.007065 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.472489 0.000000 3 O 1.459862 2.604317 0.000000 4 C 2.626982 2.932839 3.817708 0.000000 5 C 2.846848 3.002089 4.203019 1.524595 0.000000 6 O 4.240637 4.389626 5.540909 2.478636 1.422646 7 C 2.592066 3.273073 3.654521 2.488542 1.518394 8 C 3.933044 4.332234 4.982645 3.711428 2.332243 9 C 4.786935 5.016241 5.996536 3.636774 2.291123 10 O 1.652200 2.518209 2.524525 1.402756 2.377573 11 N 5.810292 6.263093 6.874365 4.465157 3.405972 12 C 6.073676 6.706424 7.020111 4.442568 3.807149 13 N 7.259825 7.958941 8.114338 5.677969 5.084465 14 C 9.635153 10.138749 10.527865 8.544432 7.444896 15 C 8.998307 9.364216 9.957391 8.088892 6.826919 16 C 11.028875 11.537593 11.886300 9.980590 8.875274 17 N 11.873729 12.473549 12.674436 10.714433 9.734419 18 N 11.649876 12.072520 12.523301 10.754682 9.539965 19 C 11.029214 11.341294 11.945002 10.285731 8.964810 20 N 9.820888 10.085356 10.779456 9.103605 7.746585 21 C 7.008020 7.454987 8.015577 5.828557 4.699191 22 C 7.802232 8.403585 8.704705 6.442231 5.558259 23 C 9.089189 9.701264 9.945461 7.805200 6.892219 24 C 7.666123 7.981636 8.688333 6.754448 5.450356 25 O 1.672900 2.529643 2.542986 3.002929 2.415078 26 H 3.065457 2.898382 4.279791 1.082850 2.169325 27 H 3.505822 3.995846 4.513681 1.085033 2.148676 28 H 2.912572 2.548664 4.361164 2.153290 1.081541 29 H 3.027576 4.006760 3.819587 2.629699 2.126009 30 H 4.579528 5.173161 5.406500 4.560971 3.307271 31 H 4.026421 4.124626 5.118155 4.169768 2.719394 32 H 5.484428 5.466352 6.765448 4.369967 2.963803 33 H 5.510852 6.185264 6.436019 3.665001 3.360542 34 H 12.828860 13.403339 13.634668 11.679512 10.674883 35 H 11.744297 12.366428 12.556560 10.414631 9.540667 36 H 11.739055 11.986835 12.651286 11.113946 9.741883 37 H 9.763714 10.457382 10.552757 8.399561 7.625329 38 H 7.368677 7.536565 8.435774 6.666439 5.243955 6 7 8 9 10 6 O 0.000000 7 C 2.306228 0.000000 8 C 2.370307 1.522185 0.000000 9 C 1.395413 2.375173 1.545336 0.000000 10 O 3.573945 2.574581 4.065300 4.459893 0.000000 11 N 2.301924 3.284563 2.519395 1.459158 5.252026 12 C 2.759651 3.741273 3.463748 2.533192 5.194835 13 N 4.013457 4.907020 4.501996 3.631615 6.370493 14 C 6.328684 7.045711 5.892784 5.247401 9.229235 15 C 5.782697 6.432230 5.105057 4.553817 8.781379 16 C 7.757156 8.444131 7.258133 6.662426 10.650612 17 N 8.590943 9.306740 8.244426 7.606025 11.368553 18 N 8.464666 9.084259 7.775858 7.275220 11.418432 19 C 7.961329 8.514248 7.105251 6.694575 10.946953 20 N 6.778743 7.325847 5.889449 5.487241 9.774163 21 C 3.599326 4.425218 3.363238 2.528696 6.567977 22 C 4.427122 5.273369 4.469806 3.638449 7.148695 23 C 5.754432 6.540144 5.626754 4.878527 8.485205 24 C 4.441661 5.113688 3.772558 3.172970 7.467944 25 O 3.555014 1.380651 2.464820 3.638404 2.494258 26 H 3.030059 3.388862 4.491134 4.292734 2.052575 27 H 2.549600 2.967173 4.088776 3.758185 2.014021 28 H 2.053061 2.138130 2.646121 2.717288 2.901234 29 H 2.608698 1.089176 2.143075 2.734320 2.584821 30 H 3.230295 2.207210 1.082372 2.196180 4.750569 31 H 2.946125 2.138158 1.084137 2.174076 4.495351 32 H 2.039273 3.243891 2.192775 1.083307 5.288920 33 H 2.502235 3.474256 3.637529 2.800015 4.423408 34 H 9.518067 10.255341 9.151371 8.514164 12.347526 35 H 8.353589 9.200498 8.249223 7.496363 11.108036 36 H 8.787056 9.279989 7.824131 7.493647 11.760473 37 H 6.495100 7.274550 6.496163 5.747701 9.048580 38 H 4.377488 4.929468 3.464654 3.045801 7.363612 11 12 13 14 15 11 N 0.000000 12 C 1.366425 0.000000 13 N 2.233124 1.281303 0.000000 14 C 4.088264 4.440826 3.720727 0.000000 15 C 3.709091 4.479686 4.147418 1.413807 0.000000 16 C 5.525010 5.826801 4.992171 1.436900 2.405960 17 N 6.336757 6.371535 5.336805 2.436634 3.674683 18 N 6.309802 6.814081 6.110701 2.395955 2.734229 19 C 5.957765 6.712055 6.246220 2.673652 2.255840 20 N 4.879115 5.781816 5.513594 2.423505 1.368729 21 C 1.372103 2.188662 2.293331 2.748973 2.369116 22 C 2.209608 2.111039 1.385610 2.381144 2.781882 23 C 3.507300 3.450674 2.492780 1.408059 2.454356 24 C 2.511542 3.544758 3.596939 2.445360 1.403449 25 O 4.615875 5.081394 6.205247 8.190454 7.503816 26 H 5.224558 5.254559 6.491354 9.304162 8.798490 27 H 4.247207 3.910226 5.063134 8.237597 7.954217 28 H 4.060674 4.684001 5.950256 7.960350 7.183601 29 H 3.170327 3.250573 4.330868 6.844166 6.439423 30 H 2.602257 3.496756 4.305618 5.350900 4.615334 31 H 3.358787 4.444029 5.468541 6.441535 5.463843 32 H 2.044287 3.272384 4.217149 5.181439 4.296538 33 H 2.116293 1.068604 2.084940 5.503731 5.530314 34 H 7.277918 7.348202 6.316792 3.290307 4.390595 35 H 6.148545 5.997143 4.871449 2.648931 4.015306 36 H 6.879879 7.712383 7.299907 3.749556 3.232939 37 H 4.318150 3.963686 2.786845 2.178226 3.437895 38 H 2.898242 4.147625 4.451735 3.408686 2.139361 16 17 18 19 20 16 C 0.000000 17 N 1.365441 0.000000 18 N 1.300036 2.274119 0.000000 19 C 2.257607 3.501866 1.349491 0.000000 20 N 2.734845 4.099043 2.368409 1.283092 0.000000 21 C 4.181647 5.077952 4.937724 4.624931 3.614456 22 C 3.728152 4.283089 4.776611 4.861112 4.150527 23 C 2.512140 2.923305 3.693888 4.081145 3.708343 24 C 3.712810 4.874229 4.137322 3.533552 2.381396 25 O 9.550604 10.444215 10.114343 9.470852 8.278923 26 H 10.738439 11.496352 11.482631 10.971130 9.768786 27 H 9.660328 10.278683 10.535571 10.196265 9.075197 28 H 9.367926 10.322386 9.917807 9.217516 7.959225 29 H 8.234497 8.966444 8.995062 8.576241 7.462299 30 H 6.658315 7.626949 7.164248 6.538884 5.388575 31 H 7.750937 8.840801 8.113686 7.286962 6.033269 32 H 6.534233 7.583607 7.004642 6.297323 5.055266 33 H 6.879222 7.369339 7.881225 7.770962 6.813441 34 H 1.989366 0.996225 2.384856 3.726317 4.566960 35 H 2.034735 0.993711 3.130605 4.263231 4.678942 36 H 3.203986 4.320888 2.047765 1.076380 2.015725 37 H 2.797855 2.674763 4.089298 4.754378 4.595733 38 H 4.545203 5.791250 4.735019 3.862374 2.587143 21 22 23 24 25 21 C 0.000000 22 C 1.419424 0.000000 23 C 2.414131 1.364258 0.000000 24 C 1.370242 2.448248 2.847483 0.000000 25 O 5.665429 6.541964 7.759117 6.210359 0.000000 26 H 6.577085 7.237540 8.598380 7.444743 3.751280 27 H 5.610786 6.001450 7.355791 6.694605 3.725397 28 H 5.244466 6.267567 7.560137 5.780939 2.618569 29 H 4.319332 4.895296 6.163066 5.215110 2.028883 30 H 3.106184 4.119489 5.142410 3.425368 2.969825 31 H 4.041588 5.291350 6.368638 4.139396 2.615712 32 H 2.676432 3.954766 5.049387 2.921626 4.361417 33 H 3.200890 3.152838 4.463494 4.524391 4.772272 34 H 5.994002 5.256185 3.902030 5.675791 11.380629 35 H 4.996301 3.996639 2.666806 5.040362 10.396812 36 H 5.582538 5.914413 5.157132 4.394611 10.162534 37 H 3.386474 2.110585 1.073671 3.920643 8.494499 38 H 2.159078 3.438344 3.919849 1.072765 5.901474 26 27 28 29 30 26 H 0.000000 27 H 1.764122 0.000000 28 H 2.353449 3.000921 0.000000 29 H 3.683232 2.736337 3.020769 0.000000 30 H 5.433925 4.813682 3.712238 2.450737 0.000000 31 H 4.775224 4.749285 2.586322 3.024034 1.761045 32 H 4.839897 4.576225 3.044065 3.767012 2.810469 33 H 4.476914 2.981550 4.343563 2.871172 3.860081 34 H 12.445781 11.252554 11.230988 9.940821 8.527784 35 H 11.180756 9.893524 10.189971 8.790672 7.699230 36 H 11.771554 11.089029 9.910587 9.416397 7.263593 37 H 9.208075 7.841353 8.370035 6.775010 5.995780 38 H 7.286593 6.775816 5.383351 5.248456 3.234726 31 32 33 34 35 31 H 0.000000 32 H 2.357205 0.000000 33 H 4.634559 3.668679 0.000000 34 H 9.700802 8.429390 8.348032 0.000000 35 H 8.927205 7.538957 6.938662 1.676276 0.000000 36 H 7.887758 7.015743 8.762236 4.350762 5.150895 37 H 7.305800 6.001688 4.869963 3.636284 2.132906 38 H 3.554654 2.552791 5.012825 6.528213 6.033496 36 37 38 36 H 0.000000 37 H 5.810478 0.000000 38 H 4.529608 4.992968 0.000000 Framework group C1[X(C14H13N5O5P)] Deg. of freedom 108 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -5.217190 -0.502221 0.581638 2 8 0 -5.619153 -1.174628 -0.665166 3 8 0 -5.999664 -0.472675 1.813733 4 6 0 -4.014617 1.264221 -0.946280 5 6 0 -2.956929 0.168276 -1.014043 6 8 0 -1.692484 0.599730 -1.502865 7 6 0 -2.638615 -0.324173 0.386560 8 6 0 -1.358208 -1.100922 0.114044 9 6 0 -0.701939 -0.236027 -0.985652 10 8 0 -4.807068 1.049910 0.191180 11 7 0 0.380706 0.614673 -0.502609 12 6 0 0.302508 1.928495 -0.135362 13 7 0 1.407697 2.448555 0.251718 14 6 0 4.384405 0.216478 0.222469 15 6 0 3.732583 -0.951072 -0.236669 16 6 0 5.795737 0.076580 0.453236 17 7 0 6.539257 1.132393 0.896931 18 7 0 6.415743 -1.052785 0.279387 19 6 0 5.672115 -2.098785 -0.137777 20 7 0 4.418235 -2.123091 -0.408920 21 6 0 1.691094 0.247623 -0.327036 22 6 0 2.331852 1.421258 0.149173 23 6 0 3.667146 1.410499 0.428587 24 6 0 2.357492 -0.934507 -0.516884 25 8 0 -3.676380 -1.040081 0.949338 26 1 0 -4.625511 1.281510 -1.840190 27 1 0 -3.533725 2.229877 -0.829878 28 1 0 -3.311380 -0.657879 -1.615346 29 1 0 -2.407051 0.541699 1.005388 30 1 0 -0.712644 -1.228632 0.973385 31 1 0 -1.613461 -2.078746 -0.278459 32 1 0 -0.277197 -0.842797 -1.776207 33 1 0 -0.628689 2.449222 -0.195617 34 1 0 7.522786 0.981587 0.848005 35 1 0 6.246074 2.050558 0.655109 36 1 0 6.218117 -3.018308 -0.260063 37 1 0 4.133439 2.298253 0.812296 38 1 0 1.885865 -1.836955 -0.854495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7116788 0.0793060 0.0756857 Isotopes: P-31,O-16,O-16,C-12,C-12,O-16,C-12,C-12,C-12,O-16,N-14,C-12,N-14,C-12, C-12,C-12,N-14,N-14,C-12,N-14,C-12,C-12,C-12,C-12,O-16,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1 405 basis functions 776 primitive gaussians 94 alpha electrons 94 beta electrons nuclear repulsion energy 2339.1261723974 Hartrees. Initial guess read from the read-write file: of initial guess= 0.0000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UHF) = -1525.17104159 A.U. after 11 cycles Convg = 0.5659D-08 -V/T = 2.0014 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000178062 RMS 0.000030827 Step number 4 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 1.38D+00 RLast= 2.82D-02 DXMaxT set to 1.75D-01 Eigenvalues --- 0.00228 0.00609 0.00894 0.01383 0.01540 Eigenvalues --- 0.01828 0.01898 0.01978 0.02069 0.02097 Eigenvalues --- 0.02111 0.02145 0.02174 0.02269 0.02288 Eigenvalues --- 0.02331 0.02416 0.02575 0.02723 0.02766 Eigenvalues --- 0.03120 0.03567 0.03984 0.04307 0.04521 Eigenvalues --- 0.04868 0.04893 0.04973 0.05352 0.05501 Eigenvalues --- 0.06025 0.06123 0.06464 0.06550 0.07321 Eigenvalues --- 0.08243 0.08612 0.08891 0.10779 0.11419 Eigenvalues --- 0.13891 0.15134 0.15648 0.15954 0.15982 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16013 Eigenvalues --- 0.16422 0.16747 0.18361 0.19018 0.20586 Eigenvalues --- 0.22049 0.23090 0.23224 0.23617 0.24025 Eigenvalues --- 0.24629 0.24997 0.24998 0.24999 0.25000 Eigenvalues --- 0.25039 0.25095 0.27596 0.28858 0.29188 Eigenvalues --- 0.34888 0.35388 0.35504 0.35604 0.35648 Eigenvalues --- 0.35702 0.35777 0.36434 0.36550 0.36770 Eigenvalues --- 0.36888 0.36942 0.37385 0.37914 0.38744 Eigenvalues --- 0.39394 0.39911 0.40991 0.42133 0.43486 Eigenvalues --- 0.43779 0.44219 0.44652 0.47749 0.48364 Eigenvalues --- 0.48832 0.49173 0.49243 0.49561 0.50019 Eigenvalues --- 0.50889 0.51811 0.52891 0.65234 0.68887 Eigenvalues --- 0.69497 0.86831 0.917551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quartic linear search produced a step of 0.61169. Iteration 1 RMS(Cart)= 0.01813716 RMS(Int)= 0.00006927 Iteration 2 RMS(Cart)= 0.00017796 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78260 -0.00003 0.00009 0.00016 0.00025 2.78285 R2 2.75874 0.00000 0.00006 0.00013 0.00019 2.75893 R3 3.12221 -0.00002 -0.00011 -0.00027 -0.00038 3.12183 R4 3.16132 0.00000 -0.00011 -0.00021 -0.00032 3.16100 R5 2.88107 -0.00001 -0.00019 -0.00049 -0.00068 2.88039 R6 2.65082 -0.00005 0.00009 0.00008 0.00017 2.65100 R7 2.04629 0.00002 0.00001 0.00006 0.00007 2.04636 R8 2.05042 0.00001 0.00000 0.00001 0.00001 2.05042 R9 2.68841 0.00001 0.00025 0.00066 0.00091 2.68932 R10 2.86935 -0.00002 -0.00007 -0.00025 -0.00033 2.86902 R11 2.04382 0.00000 -0.00005 -0.00014 -0.00019 2.04363 R12 2.63695 -0.00006 0.00001 -0.00015 -0.00014 2.63681 R13 2.87651 0.00001 -0.00012 -0.00030 -0.00043 2.87609 R14 2.60905 0.00000 0.00012 0.00025 0.00037 2.60942 R15 2.05824 0.00000 -0.00005 -0.00011 -0.00016 2.05808 R16 2.92026 -0.00003 -0.00022 -0.00071 -0.00093 2.91933 R17 2.04539 -0.00001 -0.00002 -0.00006 -0.00008 2.04531 R18 2.04872 0.00001 0.00001 0.00006 0.00008 2.04880 R19 2.75741 0.00010 0.00019 0.00075 0.00094 2.75835 R20 2.04715 0.00000 0.00003 0.00006 0.00009 2.04725 R21 2.58217 0.00000 0.00000 -0.00001 0.00000 2.58216 R22 2.59290 0.00000 0.00004 0.00007 0.00011 2.59301 R23 2.42131 0.00001 0.00000 0.00002 0.00001 2.42133 R24 2.01937 0.00000 -0.00004 -0.00011 -0.00016 2.01921 R25 2.61842 0.00000 0.00002 0.00005 0.00007 2.61849 R26 2.67171 0.00001 0.00001 0.00003 0.00004 2.67175 R27 2.71535 -0.00004 -0.00026 -0.00069 -0.00095 2.71440 R28 2.66085 0.00005 0.00021 0.00059 0.00080 2.66164 R29 2.58652 -0.00008 -0.00022 -0.00070 -0.00092 2.58560 R30 2.65213 0.00005 0.00021 0.00060 0.00081 2.65294 R31 2.58031 0.00000 -0.00005 -0.00015 -0.00021 2.58010 R32 2.45671 0.00004 0.00028 0.00067 0.00095 2.45766 R33 1.88259 -0.00001 0.00000 -0.00002 -0.00001 1.88258 R34 1.87784 -0.00001 0.00001 0.00000 0.00002 1.87786 R35 2.55017 -0.00007 -0.00036 -0.00096 -0.00132 2.54885 R36 2.42469 0.00006 0.00023 0.00061 0.00084 2.42554 R37 2.03406 0.00000 0.00000 0.00000 0.00000 2.03406 R38 2.68232 0.00005 0.00011 0.00038 0.00050 2.68282 R39 2.58938 -0.00003 -0.00015 -0.00044 -0.00059 2.58879 R40 2.57807 -0.00004 -0.00014 -0.00040 -0.00054 2.57753 R41 2.02894 0.00000 0.00000 0.00000 0.00001 2.02895 R42 2.02723 0.00000 0.00001 0.00003 0.00004 2.02727 A1 2.18652 0.00001 0.00000 -0.00001 -0.00001 2.18651 A2 1.87197 0.00000 0.00008 0.00023 0.00031 1.87229 A3 1.86578 0.00000 -0.00011 -0.00021 -0.00032 1.86545 A4 1.88966 -0.00001 -0.00018 -0.00059 -0.00077 1.88890 A5 1.89091 0.00001 0.00003 0.00011 0.00014 1.89105 A6 1.69648 -0.00001 0.00025 0.00066 0.00091 1.69739 A7 1.89456 -0.00001 -0.00002 -0.00002 -0.00005 1.89451 A8 1.94568 0.00001 0.00024 0.00065 0.00089 1.94657 A9 1.91458 0.00000 -0.00010 -0.00024 -0.00034 1.91424 A10 1.93171 0.00000 -0.00007 -0.00006 -0.00012 1.93158 A11 1.87481 0.00001 -0.00006 -0.00022 -0.00028 1.87454 A12 1.90116 -0.00001 -0.00001 -0.00014 -0.00015 1.90101 A13 1.99749 0.00001 -0.00007 -0.00013 -0.00020 1.99730 A14 1.91514 0.00000 -0.00011 -0.00032 -0.00042 1.91471 A15 1.92458 -0.00001 0.00012 0.00020 0.00031 1.92489 A16 1.80182 -0.00001 0.00020 0.00074 0.00094 1.80276 A17 1.90913 0.00000 -0.00009 -0.00027 -0.00036 1.90877 A18 1.91113 0.00001 -0.00005 -0.00021 -0.00026 1.91087 A19 1.89856 0.00001 0.00023 0.00083 0.00104 1.89960 A20 1.74843 0.00000 0.00005 0.00004 0.00008 1.74851 A21 1.96773 -0.00001 -0.00040 -0.00116 -0.00157 1.96616 A22 1.88686 0.00001 0.00022 0.00078 0.00100 1.88786 A23 2.02711 0.00001 -0.00011 -0.00023 -0.00033 2.02677 A24 1.90556 -0.00001 0.00020 0.00043 0.00064 1.90620 A25 1.91817 0.00000 0.00006 0.00022 0.00028 1.91845 A26 1.77116 -0.00001 -0.00007 -0.00042 -0.00050 1.77066 A27 2.00399 -0.00001 0.00011 0.00021 0.00033 2.00431 A28 1.90394 0.00001 -0.00014 -0.00027 -0.00041 1.90354 A29 1.95814 0.00001 0.00011 0.00032 0.00043 1.95857 A30 1.92532 0.00000 -0.00008 -0.00008 -0.00016 1.92516 A31 1.89805 0.00000 0.00005 0.00019 0.00024 1.89829 A32 1.87289 0.00001 0.00002 0.00012 0.00012 1.87301 A33 1.87571 0.00003 0.00010 0.00030 0.00041 1.87612 A34 1.92122 -0.00002 -0.00011 -0.00039 -0.00050 1.92073 A35 1.98867 -0.00006 -0.00038 -0.00110 -0.00148 1.98719 A36 1.95232 0.00003 0.00022 0.00086 0.00108 1.95340 A37 1.85170 0.00001 0.00015 0.00019 0.00033 1.85203 A38 2.06620 0.00004 0.00056 0.00178 0.00233 2.06853 A39 2.22317 0.00008 0.00023 0.00091 0.00110 2.22427 A40 2.20805 -0.00008 -0.00023 -0.00089 -0.00115 2.20691 A41 1.85196 0.00000 0.00000 -0.00003 -0.00005 1.85191 A42 2.00654 0.00001 0.00001 0.00011 0.00012 2.00666 A43 2.09816 -0.00001 -0.00001 -0.00003 -0.00005 2.09810 A44 2.17838 0.00000 -0.00002 0.00001 -0.00001 2.17837 A45 1.82555 0.00000 0.00003 0.00005 0.00008 1.82563 A46 2.00930 0.00000 0.00000 0.00001 0.00000 2.00931 A47 2.10944 0.00000 0.00007 0.00015 0.00022 2.10966 A48 2.16444 0.00000 -0.00006 -0.00016 -0.00022 2.16422 A49 2.11420 0.00001 0.00008 0.00022 0.00030 2.11450 A50 2.10229 -0.00001 -0.00013 -0.00032 -0.00045 2.10184 A51 2.06667 0.00000 0.00005 0.00009 0.00015 2.06681 A52 2.10801 0.00002 0.00019 0.00054 0.00073 2.10874 A53 2.13120 -0.00001 -0.00006 -0.00015 -0.00021 2.13099 A54 2.04372 -0.00001 -0.00013 -0.00040 -0.00053 2.04319 A55 1.98731 -0.00001 0.00005 0.00011 0.00016 1.98747 A56 2.06544 0.00001 0.00001 0.00015 0.00016 2.06561 A57 2.00336 0.00001 -0.00001 0.00010 0.00009 2.00344 A58 2.03968 0.00000 0.00007 0.00007 0.00014 2.03982 A59 2.23764 0.00000 -0.00004 -0.00001 -0.00006 2.23758 A60 2.00177 0.00001 0.00019 0.00040 0.00058 2.00235 A61 2.04375 -0.00001 -0.00012 -0.00042 -0.00054 2.04321 A62 2.03389 -0.00001 -0.00003 -0.00017 -0.00020 2.03369 A63 1.82643 0.00000 0.00000 0.00002 0.00002 1.82646 A64 2.31518 -0.00001 -0.00013 -0.00037 -0.00050 2.31467 A65 2.14155 0.00001 0.00013 0.00035 0.00048 2.14203 A66 1.91428 -0.00001 -0.00004 -0.00013 -0.00018 1.91410 A67 2.26985 0.00001 0.00012 0.00033 0.00046 2.27031 A68 2.09905 0.00000 -0.00008 -0.00021 -0.00028 2.09877 A69 2.06609 0.00000 0.00001 0.00003 0.00004 2.06613 A70 2.13204 -0.00001 -0.00009 -0.00028 -0.00037 2.13167 A71 2.08490 0.00001 0.00008 0.00025 0.00033 2.08522 A72 2.04770 0.00000 0.00001 -0.00001 0.00000 2.04770 A73 2.07563 0.00000 -0.00001 0.00001 -0.00001 2.07562 A74 2.15981 0.00000 0.00000 0.00000 0.00000 2.15981 A75 2.02194 0.00002 0.00011 0.00043 0.00053 2.02247 D1 -0.76921 -0.00002 -0.00129 -0.00405 -0.00535 -0.77455 D2 3.11097 -0.00002 -0.00121 -0.00375 -0.00496 3.10601 D3 1.15499 -0.00002 -0.00129 -0.00397 -0.00527 1.14972 D4 1.53604 0.00003 0.00114 0.00354 0.00468 1.54072 D5 -2.34824 0.00004 0.00107 0.00344 0.00451 -2.34373 D6 -0.39328 0.00003 0.00098 0.00310 0.00409 -0.38920 D7 -2.50773 -0.00001 -0.00138 -0.00422 -0.00559 -2.51331 D8 -0.49215 -0.00002 -0.00124 -0.00357 -0.00481 -0.49696 D9 1.61439 -0.00001 -0.00129 -0.00392 -0.00521 1.60919 D10 1.64332 -0.00001 -0.00144 -0.00454 -0.00597 1.63735 D11 -2.62428 -0.00001 -0.00130 -0.00390 -0.00520 -2.62948 D12 -0.51774 -0.00001 -0.00135 -0.00424 -0.00559 -0.52333 D13 -0.46398 -0.00001 -0.00151 -0.00463 -0.00614 -0.47011 D14 1.55160 -0.00001 -0.00137 -0.00398 -0.00536 1.54624 D15 -2.62504 0.00000 -0.00143 -0.00433 -0.00576 -2.63080 D16 -0.68895 0.00001 0.00138 0.00406 0.00545 -0.68350 D17 1.45167 0.00001 0.00163 0.00481 0.00644 1.45811 D18 -2.75800 0.00001 0.00155 0.00448 0.00603 -2.75197 D19 2.68423 -0.00002 -0.00190 -0.00654 -0.00845 2.67579 D20 0.60377 -0.00002 -0.00187 -0.00657 -0.00844 0.59533 D21 -1.42964 -0.00002 -0.00187 -0.00659 -0.00846 -1.43811 D22 -2.89598 0.00001 0.00063 0.00179 0.00241 -2.89356 D23 1.22121 0.00000 0.00092 0.00262 0.00354 1.22475 D24 -0.90283 0.00000 0.00095 0.00255 0.00350 -0.89933 D25 -0.75945 0.00002 0.00060 0.00190 0.00251 -0.75694 D26 -2.92544 0.00001 0.00090 0.00274 0.00364 -2.92181 D27 1.23370 0.00001 0.00093 0.00267 0.00359 1.23729 D28 1.27255 0.00001 0.00058 0.00188 0.00246 1.27501 D29 -0.89345 0.00000 0.00088 0.00271 0.00359 -0.88986 D30 -3.01749 0.00000 0.00090 0.00264 0.00355 -3.01395 D31 -0.19086 0.00002 0.00233 0.00847 0.01081 -0.18005 D32 -2.33649 0.00007 0.00272 0.00955 0.01227 -2.32422 D33 1.93752 0.00006 0.00254 0.00936 0.01191 1.94943 D34 0.62173 0.00001 0.00076 0.00298 0.00374 0.62547 D35 2.73774 0.00001 0.00090 0.00320 0.00410 2.74184 D36 -1.41037 0.00001 0.00094 0.00338 0.00432 -1.40605 D37 2.74602 0.00000 0.00025 0.00146 0.00170 2.74772 D38 -1.42116 0.00000 0.00039 0.00168 0.00206 -1.41910 D39 0.71391 0.00000 0.00043 0.00186 0.00229 0.71620 D40 -1.35710 0.00000 0.00042 0.00194 0.00236 -1.35473 D41 0.75891 0.00000 0.00057 0.00216 0.00272 0.76163 D42 2.89398 0.00000 0.00061 0.00234 0.00295 2.89693 D43 -0.63405 -0.00001 -0.00083 -0.00252 -0.00335 -0.63740 D44 -2.63740 -0.00001 -0.00053 -0.00156 -0.00208 -2.63948 D45 1.47217 0.00000 -0.00078 -0.00215 -0.00292 1.46924 D46 -0.29357 -0.00002 -0.00185 -0.00689 -0.00873 -0.30230 D47 1.78065 -0.00001 -0.00193 -0.00710 -0.00903 1.77162 D48 -2.40241 -0.00001 -0.00185 -0.00700 -0.00885 -2.41126 D49 -2.44131 -0.00001 -0.00199 -0.00704 -0.00903 -2.45034 D50 -0.36709 0.00000 -0.00208 -0.00725 -0.00933 -0.37642 D51 1.73303 -0.00001 -0.00200 -0.00716 -0.00915 1.72388 D52 1.72283 -0.00001 -0.00208 -0.00743 -0.00951 1.71331 D53 -2.48614 0.00000 -0.00216 -0.00764 -0.00981 -2.49595 D54 -0.38602 -0.00001 -0.00208 -0.00755 -0.00963 -0.39565 D55 0.39668 -0.00007 -0.00618 -0.02257 -0.02876 0.36792 D56 -2.74433 -0.00001 -0.00325 -0.00985 -0.01311 -2.75744 D57 -1.67593 -0.00007 -0.00604 -0.02226 -0.02830 -1.70422 D58 1.46624 -0.00001 -0.00312 -0.00954 -0.01265 1.45359 D59 2.45155 -0.00008 -0.00618 -0.02278 -0.02896 2.42259 D60 -0.68946 -0.00002 -0.00326 -0.01006 -0.01331 -0.70278 D61 -3.13823 0.00000 0.00337 0.00449 0.00787 -3.13035 D62 -0.01119 0.00006 0.00213 0.01091 0.01305 0.00186 D63 0.00288 -0.00005 0.00093 -0.00616 -0.00523 -0.00234 D64 3.12991 0.00001 -0.00031 0.00027 -0.00005 3.12987 D65 3.13751 -0.00002 -0.00268 -0.00710 -0.00977 3.12775 D66 -0.01159 -0.00003 -0.00255 -0.00753 -0.01007 -0.02166 D67 -0.00360 0.00003 -0.00026 0.00342 0.00316 -0.00044 D68 3.13048 0.00002 -0.00013 0.00300 0.00286 3.13334 D69 -0.00071 0.00005 -0.00115 0.00588 0.00473 0.00402 D70 -3.12697 -0.00001 0.00016 -0.00089 -0.00072 -3.12770 D71 -0.00171 -0.00004 0.00093 -0.00334 -0.00242 -0.00413 D72 3.13982 -0.00002 0.00057 -0.00240 -0.00183 3.13799 D73 0.02546 0.00002 -0.00022 0.00045 0.00023 0.02569 D74 -3.12509 0.00001 0.00002 -0.00007 -0.00005 -3.12514 D75 -3.11450 0.00001 -0.00023 0.00021 -0.00003 -3.11453 D76 0.01814 0.00000 0.00000 -0.00031 -0.00031 0.01783 D77 3.14073 0.00000 -0.00010 -0.00020 -0.00029 3.14044 D78 -0.02605 -0.00002 0.00017 -0.00053 -0.00036 -0.02641 D79 -0.00256 0.00001 -0.00008 0.00006 -0.00002 -0.00258 D80 3.11385 -0.00001 0.00018 -0.00027 -0.00009 3.11376 D81 -0.02231 0.00000 -0.00002 -0.00010 -0.00012 -0.02242 D82 3.09978 0.00000 0.00000 -0.00027 -0.00028 3.09950 D83 3.12108 -0.00001 -0.00003 -0.00037 -0.00040 3.12067 D84 -0.04002 -0.00001 -0.00002 -0.00054 -0.00056 -0.04058 D85 -0.00460 0.00004 -0.00029 0.00063 0.00033 -0.00427 D86 -3.13742 0.00005 -0.00052 0.00114 0.00061 -3.13680 D87 0.00024 0.00000 -0.00008 0.00025 0.00017 0.00041 D88 -3.13092 0.00000 -0.00007 0.00034 0.00026 -3.13066 D89 3.13311 -0.00001 0.00015 -0.00026 -0.00010 3.13301 D90 0.00196 -0.00001 0.00016 -0.00017 -0.00001 0.00194 D91 -2.93826 -0.00001 0.00025 0.00032 0.00057 -2.93768 D92 -0.50502 0.00000 0.00031 0.00084 0.00116 -0.50386 D93 0.22730 0.00001 0.00000 0.00063 0.00064 0.22794 D94 2.66054 0.00002 0.00006 0.00116 0.00122 2.66176 D95 0.00554 -0.00004 0.00038 -0.00045 -0.00007 0.00547 D96 3.12282 -0.00006 0.00064 -0.00075 -0.00011 3.12271 D97 0.01990 0.00012 -0.00104 0.00180 0.00076 0.02066 D98 -3.13065 -0.00017 0.00149 -0.00267 -0.00118 -3.13183 D99 -0.02015 -0.00011 0.00098 -0.00186 -0.00088 -0.02103 D100 3.13058 0.00018 -0.00160 0.00269 0.00109 3.13167 D101 0.00338 0.00000 -0.00040 -0.00017 -0.00057 0.00281 D102 -3.13816 -0.00001 -0.00008 -0.00101 -0.00109 -3.13925 D103 -3.13165 0.00001 -0.00051 0.00020 -0.00030 -3.13195 D104 0.01000 0.00000 -0.00019 -0.00063 -0.00082 0.00918 D105 3.13600 0.00000 0.00003 0.00070 0.00073 3.13673 D106 -0.01658 0.00000 0.00002 0.00061 0.00064 -0.01594 D107 -0.01423 0.00000 0.00017 0.00021 0.00038 -0.01385 D108 3.11638 0.00000 0.00017 0.00012 0.00029 3.11666 D109 -3.13292 -0.00001 0.00049 -0.00047 0.00002 -3.13290 D110 0.02764 -0.00001 0.00048 -0.00030 0.00018 0.02782 D111 0.00861 0.00000 0.00011 0.00055 0.00065 0.00927 D112 -3.11402 0.00000 0.00009 0.00072 0.00082 -3.11320 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.066863 0.001800 NO RMS Displacement 0.018153 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.472623 0.000000 3 O 1.459961 2.604515 0.000000 4 C 2.628687 2.937927 3.818153 0.000000 5 C 2.847031 3.005301 4.202332 1.524237 0.000000 6 O 4.241769 4.392781 5.541289 2.478574 1.423128 7 C 2.592503 3.275766 3.653533 2.487736 1.518220 8 C 3.933470 4.335244 4.981847 3.710297 2.332018 9 C 4.787769 5.021784 5.995305 3.635328 2.292311 10 O 1.652000 2.518435 2.523741 1.402848 2.377307 11 N 5.803544 6.263108 6.863697 4.456059 3.402743 12 C 6.074253 6.708181 7.020010 4.430524 3.803928 13 N 7.256500 7.958708 8.108705 5.664321 5.080523 14 C 9.617858 10.134555 10.500421 8.533123 7.440645 15 C 8.979017 9.360000 9.926989 8.079826 6.823227 16 C 11.009281 11.532213 11.855190 9.968574 8.870473 17 N 11.856376 12.468853 12.646382 10.701796 9.730002 18 N 11.627464 12.066468 12.487564 10.743892 9.535458 19 C 11.005510 11.335461 11.907180 10.276769 8.960959 20 N 9.797745 10.079722 10.743119 9.095195 7.742587 21 C 6.996016 7.453296 7.996792 5.818994 4.695701 22 C 7.792765 8.402049 8.689482 6.430097 5.554433 23 C 9.076263 9.698141 9.924909 7.792340 6.887808 24 C 7.648342 7.977999 8.661001 6.746002 5.446490 25 O 1.672731 2.529308 2.543049 3.002770 2.413834 26 H 3.070414 2.907950 4.283931 1.082887 2.169666 27 H 3.505749 4.000344 4.511403 1.085038 2.148120 28 H 2.910696 2.549929 4.359216 2.153123 1.081441 29 H 3.026760 4.008360 3.816308 2.628184 2.126534 30 H 4.578877 5.174491 5.404092 4.560518 3.307827 31 H 4.026955 4.126647 5.119029 4.167301 2.716526 32 H 5.491489 5.479756 6.770311 4.373778 2.969777 33 H 5.518863 6.189083 6.446694 3.652825 3.358041 34 H 12.810788 13.398535 13.605261 11.667679 10.670659 35 H 11.730918 12.363662 12.534222 10.403684 9.537430 36 H 11.713258 11.980132 12.610214 11.105358 9.737799 37 H 9.752562 10.454572 10.534712 8.385823 7.621078 38 H 7.348703 7.532410 8.405541 6.659886 5.240263 6 7 8 9 10 6 O 0.000000 7 C 2.307316 0.000000 8 C 2.369948 1.521959 0.000000 9 C 1.395339 2.374131 1.544842 0.000000 10 O 3.575652 2.575253 4.065637 4.459554 0.000000 11 N 2.302617 3.277560 2.518179 1.459657 5.243213 12 C 2.756231 3.746653 3.475544 2.534332 5.190204 13 N 4.011604 4.908295 4.510839 3.632511 6.362017 14 C 6.331416 7.029133 5.882532 5.246617 9.211895 15 C 5.786681 6.411562 5.088433 4.552804 8.763847 16 C 7.759670 8.425908 7.246481 6.661057 10.631443 17 N 8.593281 9.292086 8.237169 7.605401 11.350517 18 N 8.468199 9.062657 7.760005 7.273757 11.398027 19 C 7.965917 8.490065 7.085438 6.693302 10.926567 20 N 6.783047 7.300970 5.867606 5.485465 9.754533 21 C 3.601685 4.412050 3.355256 2.528467 6.555078 22 C 4.427953 5.265955 4.470015 3.638923 7.136265 23 C 5.755655 6.529449 5.623723 4.878337 8.470044 24 C 4.445159 5.092869 3.753957 3.171386 7.451802 25 O 3.555036 1.380845 2.464531 3.637830 2.494975 26 H 3.028038 3.389693 4.491571 4.292450 2.052598 27 H 2.550375 2.963496 4.084815 3.753767 2.013906 28 H 2.053147 2.137715 2.647055 2.722392 2.898696 29 H 2.612414 1.089091 2.143280 2.732406 2.585368 30 H 3.232520 2.207197 1.082331 2.196011 4.751523 31 H 2.941376 2.137694 1.084178 2.173552 4.494583 32 H 2.038902 3.246205 2.193137 1.083356 5.293445 33 H 2.495692 3.489645 3.655629 2.801434 4.425283 34 H 9.520672 10.239711 9.142463 8.513009 12.329543 35 H 8.356093 9.189545 8.244600 7.495718 11.093703 36 H 8.791635 9.253712 7.801813 7.491887 11.739006 37 H 6.495936 7.267054 6.496897 5.748095 9.034174 38 H 4.381538 4.904587 3.438254 3.043472 7.347114 11 12 13 14 15 11 N 0.000000 12 C 1.366422 0.000000 13 N 2.233214 1.281310 0.000000 14 C 4.088147 4.440878 3.721078 0.000000 15 C 3.709172 4.479934 4.147970 1.413828 0.000000 16 C 5.524394 5.826305 4.991954 1.436397 2.405552 17 N 6.336720 6.371713 5.337258 2.436607 3.674522 18 N 6.309429 6.813936 6.110914 2.395801 2.733742 19 C 5.957682 6.712086 6.246498 2.673489 2.255654 20 N 4.878670 5.781538 5.513648 2.423306 1.368241 21 C 1.372161 2.188669 2.293434 2.748726 2.369221 22 C 2.209885 2.111137 1.385647 2.381292 2.782490 23 C 3.507182 3.450571 2.492821 1.408481 2.454890 24 C 2.511031 3.544386 3.596908 2.445435 1.403878 25 O 4.609576 5.088301 6.208113 8.171523 7.479649 26 H 5.216959 5.238172 6.474247 9.298260 8.797271 27 H 4.233439 3.891479 5.042526 8.220742 7.940325 28 H 4.063007 4.683013 5.949674 7.964874 7.189844 29 H 3.159635 3.257145 4.330969 6.819848 6.410569 30 H 2.602413 3.518349 4.323182 5.333327 4.585366 31 H 3.360289 4.453853 5.477763 6.438706 5.455816 32 H 2.045001 3.266976 4.212674 5.184230 4.303072 33 H 2.116192 1.068521 2.084870 5.503729 5.530447 34 H 7.277722 7.348173 6.317148 3.290112 4.390147 35 H 6.148817 5.997230 4.871871 2.649204 4.015570 36 H 6.879515 7.712227 7.300091 3.749419 3.232514 37 H 4.318389 3.964097 2.787370 2.178395 3.438221 38 H 2.897489 4.147041 4.451555 3.408830 2.139757 16 17 18 19 20 16 C 0.000000 17 N 1.365331 0.000000 18 N 1.300537 2.274082 0.000000 19 C 2.257531 3.501293 1.348792 0.000000 20 N 2.734765 4.098824 2.368144 1.283539 0.000000 21 C 4.180918 5.077707 4.937288 4.624847 3.614090 22 C 3.727657 4.283069 4.776609 4.861340 4.150647 23 C 2.511921 2.923587 3.694173 4.081406 3.708529 24 C 3.712587 4.874280 4.137272 3.533988 2.381454 25 O 9.529246 10.427197 10.088106 9.440991 8.248646 26 H 10.732495 11.487938 11.480070 10.972262 9.770589 27 H 9.642698 10.260097 10.519538 10.182473 9.062294 28 H 9.372362 10.326287 9.923566 9.224798 7.966332 29 H 8.208149 8.944435 8.964653 8.542903 7.428693 30 H 6.638593 7.615120 7.136550 6.503262 5.349337 31 H 7.746976 8.840330 8.106227 7.276105 6.020436 32 H 6.536664 7.584523 7.009225 6.304858 5.063608 33 H 6.878684 7.369540 7.881015 7.770890 6.813027 34 H 1.989363 0.996218 2.384667 3.725450 4.566500 35 H 2.034739 0.993719 3.130946 4.263171 4.679116 36 H 3.204256 4.320632 2.047529 1.076381 2.015786 37 H 2.797367 2.674829 4.089318 4.754252 4.595703 38 H 4.545183 5.791395 4.735121 3.863120 2.587461 21 22 23 24 25 21 C 0.000000 22 C 1.419686 0.000000 23 C 2.413918 1.363973 0.000000 24 C 1.369928 2.448525 2.847652 0.000000 25 O 5.651823 6.534813 7.747812 6.186952 0.000000 26 H 6.571550 7.226417 8.587728 7.443913 3.753492 27 H 5.596198 5.983125 7.336754 6.681760 3.722923 28 H 5.248595 6.269871 7.562781 5.786810 2.615225 29 H 4.299911 4.882712 6.146122 5.186879 2.029181 30 H 3.093246 4.121440 5.138525 3.392386 2.968860 31 H 4.040006 5.295697 6.371121 4.129715 2.615605 32 H 2.679846 3.954045 5.049225 2.929701 4.365142 33 H 3.200814 3.152850 4.463351 4.523864 4.789365 34 H 5.993577 5.256043 3.902224 5.675635 11.362119 35 H 4.996310 3.996610 2.667064 5.040706 10.384358 36 H 5.582236 5.914564 5.157423 4.394735 10.129478 37 H 3.386485 2.110531 1.073675 3.920815 8.486935 38 H 2.158809 3.438593 3.920041 1.072784 5.872650 26 27 28 29 30 26 H 0.000000 27 H 1.764062 0.000000 28 H 2.355438 3.001529 0.000000 29 H 3.682422 2.731252 3.020723 0.000000 30 H 5.434708 4.810431 3.712877 2.452126 0.000000 31 H 4.774628 4.744545 2.584089 3.024201 1.761193 32 H 4.846079 4.576048 3.056625 3.766797 2.807838 33 H 4.455294 2.961814 4.339925 2.894661 3.890703 34 H 12.438771 11.235129 11.235240 9.917908 8.513255 35 H 11.172316 9.877125 10.193741 8.773963 7.692429 36 H 11.774355 11.075826 9.918144 9.380774 7.223834 37 H 9.194768 7.821044 8.371971 6.762202 5.998583 38 H 7.289805 6.765627 5.390419 5.216735 3.188428 31 32 33 34 35 31 H 0.000000 32 H 2.359240 0.000000 33 H 4.647236 3.661194 0.000000 34 H 9.698574 8.429819 8.348042 0.000000 35 H 8.927722 7.537360 6.938791 1.676324 0.000000 36 H 7.874398 7.023861 8.761953 4.350218 5.151022 37 H 7.311126 6.000331 4.870399 3.636343 2.132865 38 H 3.537305 2.565758 5.012009 6.528151 6.033950 36 37 38 36 H 0.000000 37 H 5.810468 0.000000 38 H 4.529977 4.993157 0.000000 Framework group C1[X(C14H13N5O5P)] Deg. of freedom 108 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -5.206009 -0.514330 0.587031 2 8 0 -5.623811 -1.156996 -0.670363 3 8 0 -5.974812 -0.510738 1.828166 4 6 0 -4.011149 1.287179 -0.908587 5 6 0 -2.958941 0.189367 -1.013308 6 8 0 -1.697871 0.627650 -1.506161 7 6 0 -2.628547 -0.336853 0.371945 8 6 0 -1.352379 -1.108912 0.069161 9 6 0 -0.702765 -0.216037 -1.011262 10 8 0 -4.796635 1.045427 0.228317 11 7 0 0.377610 0.627217 -0.508955 12 6 0 0.302712 1.940209 -0.138073 13 7 0 1.407379 2.454168 0.258553 14 6 0 4.377559 0.212861 0.227021 15 6 0 3.724071 -0.950016 -0.241573 16 6 0 5.787168 0.067595 0.461831 17 7 0 6.532905 1.117989 0.914245 18 7 0 6.404531 -1.063093 0.283491 19 6 0 5.659665 -2.103940 -0.142010 20 7 0 4.406376 -2.122739 -0.418388 21 6 0 1.686550 0.255636 -0.331669 22 6 0 2.329139 1.424931 0.153447 23 6 0 3.663043 1.408214 0.437773 24 6 0 2.349579 -0.927230 -0.526402 25 8 0 -3.663164 -1.065243 0.924892 26 1 0 -4.628411 1.332104 -1.797189 27 1 0 -3.524992 2.247116 -0.769021 28 1 0 -3.322815 -0.621224 -1.629792 29 1 0 -2.390528 0.512955 1.010141 30 1 0 -0.700820 -1.261769 0.919776 31 1 0 -1.613460 -2.074881 -0.348190 32 1 0 -0.277282 -0.801379 -1.817488 33 1 0 -0.626678 2.463925 -0.198829 34 1 0 7.516074 0.964304 0.867248 35 1 0 6.243360 2.038732 0.677866 36 1 0 6.203084 -3.024357 -0.268990 37 1 0 4.130962 2.291907 0.828820 38 1 0 1.876139 -1.826102 -0.871003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7064209 0.0795621 0.0758932 Isotopes: P-31,O-16,O-16,C-12,C-12,O-16,C-12,C-12,C-12,O-16,N-14,C-12,N-14,C-12, C-12,C-12,N-14,N-14,C-12,N-14,C-12,C-12,C-12,C-12,O-16,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1 405 basis functions 776 primitive gaussians 94 alpha electrons 94 beta electrons nuclear repulsion energy 2339.7950697922 Hartrees. Initial guess read from the read-write file: of initial guess= 0.0000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UHF) = -1525.17104782 A.U. after 12 cycles Convg = 0.6485D-08 -V/T = 2.0014 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000288592 RMS 0.000052197 Step number 5 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 8.34D-01 RLast= 7.52D-02 DXMaxT set to 2.25D-01 Eigenvalues --- 0.00212 0.00620 0.00895 0.01383 0.01539 Eigenvalues --- 0.01830 0.01899 0.01980 0.02069 0.02095 Eigenvalues --- 0.02114 0.02145 0.02173 0.02270 0.02288 Eigenvalues --- 0.02332 0.02416 0.02577 0.02765 0.02821 Eigenvalues --- 0.03123 0.03562 0.03985 0.04390 0.04858 Eigenvalues --- 0.04893 0.04954 0.05361 0.05383 0.05506 Eigenvalues --- 0.06030 0.06127 0.06462 0.06484 0.06615 Eigenvalues --- 0.07318 0.08278 0.08680 0.10784 0.11423 Eigenvalues --- 0.13895 0.15134 0.15664 0.15971 0.15991 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16022 Eigenvalues --- 0.16385 0.16740 0.18352 0.19016 0.20575 Eigenvalues --- 0.22073 0.23092 0.23228 0.23616 0.24025 Eigenvalues --- 0.24644 0.24997 0.24998 0.24999 0.24999 Eigenvalues --- 0.25038 0.25179 0.27587 0.28870 0.29267 Eigenvalues --- 0.34898 0.35388 0.35504 0.35604 0.35647 Eigenvalues --- 0.35703 0.35787 0.36434 0.36548 0.36770 Eigenvalues --- 0.36885 0.36903 0.37387 0.37972 0.38857 Eigenvalues --- 0.39447 0.40214 0.41083 0.42141 0.43554 Eigenvalues --- 0.43754 0.44566 0.44699 0.47957 0.48364 Eigenvalues --- 0.48831 0.49183 0.49465 0.49587 0.50027 Eigenvalues --- 0.51016 0.51821 0.53843 0.65812 0.68889 Eigenvalues --- 0.70524 0.87265 0.918821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quartic linear search produced a step of -0.14601. Iteration 1 RMS(Cart)= 0.00155135 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78285 -0.00021 -0.00004 -0.00017 -0.00021 2.78264 R2 2.75893 -0.00010 -0.00003 -0.00006 -0.00009 2.75883 R3 3.12183 0.00009 0.00006 0.00011 0.00016 3.12199 R4 3.16100 0.00011 0.00005 0.00018 0.00023 3.16123 R5 2.88039 0.00008 0.00010 0.00011 0.00021 2.88060 R6 2.65100 -0.00016 -0.00003 -0.00030 -0.00033 2.65067 R7 2.04636 0.00002 -0.00001 0.00007 0.00006 2.04642 R8 2.05042 0.00002 0.00000 0.00005 0.00005 2.05047 R9 2.68932 -0.00014 -0.00013 -0.00014 -0.00027 2.68905 R10 2.86902 -0.00001 0.00005 -0.00006 -0.00001 2.86901 R11 2.04363 0.00003 0.00003 0.00005 0.00008 2.04370 R12 2.63681 -0.00011 0.00002 -0.00025 -0.00023 2.63658 R13 2.87609 0.00007 0.00006 0.00014 0.00021 2.87629 R14 2.60942 -0.00014 -0.00005 -0.00018 -0.00024 2.60918 R15 2.05808 0.00004 0.00002 0.00007 0.00009 2.05818 R16 2.91933 -0.00004 0.00014 -0.00025 -0.00011 2.91922 R17 2.04531 0.00000 0.00001 -0.00001 0.00000 2.04531 R18 2.04880 0.00000 -0.00001 0.00001 0.00000 2.04880 R19 2.75835 0.00009 -0.00014 0.00038 0.00024 2.75860 R20 2.04725 0.00000 -0.00001 0.00001 -0.00001 2.04724 R21 2.58216 -0.00002 0.00000 -0.00004 -0.00004 2.58213 R22 2.59301 -0.00002 -0.00002 -0.00003 -0.00005 2.59296 R23 2.42133 0.00002 0.00000 0.00003 0.00002 2.42135 R24 2.01921 0.00002 0.00002 0.00001 0.00003 2.01925 R25 2.61849 -0.00002 -0.00001 -0.00002 -0.00003 2.61846 R26 2.67175 0.00000 -0.00001 0.00001 0.00001 2.67175 R27 2.71440 0.00014 0.00014 0.00014 0.00028 2.71468 R28 2.66164 -0.00010 -0.00012 -0.00006 -0.00018 2.66147 R29 2.58560 0.00011 0.00013 0.00003 0.00016 2.58576 R30 2.65294 -0.00010 -0.00012 -0.00006 -0.00018 2.65277 R31 2.58010 0.00004 0.00003 0.00002 0.00005 2.58016 R32 2.45766 -0.00027 -0.00014 -0.00020 -0.00034 2.45732 R33 1.88258 -0.00001 0.00000 -0.00002 -0.00002 1.88256 R34 1.87786 -0.00002 0.00000 -0.00004 -0.00004 1.87782 R35 2.54885 0.00029 0.00019 0.00023 0.00042 2.54927 R36 2.42554 -0.00021 -0.00012 -0.00011 -0.00023 2.42531 R37 2.03406 0.00000 0.00000 0.00000 0.00000 2.03407 R38 2.68282 -0.00003 -0.00007 0.00004 -0.00003 2.68278 R39 2.58879 0.00009 0.00009 0.00006 0.00014 2.58893 R40 2.57753 0.00007 0.00008 0.00003 0.00010 2.57764 R41 2.02895 0.00000 0.00000 0.00000 0.00000 2.02895 R42 2.02727 -0.00001 -0.00001 -0.00001 -0.00001 2.02726 A1 2.18651 0.00000 0.00000 0.00002 0.00003 2.18654 A2 1.87229 0.00000 -0.00005 0.00005 0.00000 1.87229 A3 1.86545 0.00002 0.00005 0.00007 0.00012 1.86558 A4 1.88890 0.00002 0.00011 -0.00005 0.00006 1.88896 A5 1.89105 -0.00001 -0.00002 -0.00004 -0.00006 1.89099 A6 1.69739 -0.00003 -0.00013 -0.00009 -0.00022 1.69716 A7 1.89451 0.00001 0.00001 -0.00001 0.00000 1.89451 A8 1.94657 -0.00004 -0.00013 -0.00015 -0.00028 1.94629 A9 1.91424 0.00002 0.00005 0.00014 0.00019 1.91443 A10 1.93158 0.00003 0.00002 0.00017 0.00019 1.93177 A11 1.87454 -0.00001 0.00004 0.00004 0.00008 1.87462 A12 1.90101 -0.00001 0.00002 -0.00018 -0.00016 1.90085 A13 1.99730 0.00002 0.00003 0.00021 0.00024 1.99754 A14 1.91471 0.00000 0.00006 0.00001 0.00007 1.91478 A15 1.92489 -0.00002 -0.00005 -0.00025 -0.00029 1.92460 A16 1.80276 0.00000 -0.00014 0.00024 0.00010 1.80286 A17 1.90877 0.00000 0.00005 -0.00006 -0.00001 1.90876 A18 1.91087 0.00000 0.00004 -0.00013 -0.00009 1.91078 A19 1.89960 0.00006 -0.00015 0.00035 0.00020 1.89980 A20 1.74851 -0.00001 -0.00001 -0.00007 -0.00009 1.74842 A21 1.96616 0.00001 0.00023 -0.00003 0.00019 1.96636 A22 1.88786 0.00000 -0.00015 0.00017 0.00002 1.88788 A23 2.02677 0.00002 0.00005 0.00015 0.00020 2.02697 A24 1.90620 -0.00002 -0.00009 -0.00033 -0.00043 1.90577 A25 1.91845 0.00001 -0.00004 0.00011 0.00007 1.91852 A26 1.77066 -0.00004 0.00007 -0.00028 -0.00020 1.77046 A27 2.00431 -0.00001 -0.00005 -0.00017 -0.00022 2.00409 A28 1.90354 0.00003 0.00006 0.00028 0.00034 1.90387 A29 1.95857 0.00003 -0.00006 0.00009 0.00002 1.95860 A30 1.92516 -0.00001 0.00002 0.00001 0.00003 1.92519 A31 1.89829 -0.00001 -0.00003 0.00007 0.00003 1.89832 A32 1.87301 0.00002 -0.00002 0.00007 0.00005 1.87306 A33 1.87612 0.00002 -0.00006 0.00012 0.00006 1.87618 A34 1.92073 -0.00002 0.00007 -0.00013 -0.00006 1.92067 A35 1.98719 -0.00007 0.00022 -0.00059 -0.00038 1.98681 A36 1.95340 0.00002 -0.00016 0.00035 0.00019 1.95359 A37 1.85203 0.00003 -0.00005 0.00017 0.00012 1.85216 A38 2.06853 0.00000 -0.00034 0.00020 -0.00014 2.06839 A39 2.22427 0.00005 -0.00016 0.00035 0.00020 2.22447 A40 2.20691 -0.00005 0.00017 -0.00037 -0.00020 2.20671 A41 1.85191 0.00000 0.00001 -0.00001 0.00000 1.85191 A42 2.00666 0.00000 -0.00002 0.00002 0.00000 2.00667 A43 2.09810 -0.00001 0.00001 -0.00008 -0.00007 2.09804 A44 2.17837 0.00001 0.00000 0.00003 0.00004 2.17841 A45 1.82563 -0.00001 -0.00001 -0.00001 -0.00002 1.82561 A46 2.00931 0.00000 0.00000 0.00001 0.00001 2.00932 A47 2.10966 -0.00002 -0.00003 -0.00005 -0.00008 2.10958 A48 2.16422 0.00002 0.00003 0.00004 0.00007 2.16429 A49 2.11450 -0.00003 -0.00004 -0.00003 -0.00008 2.11442 A50 2.10184 0.00006 0.00007 0.00009 0.00016 2.10199 A51 2.06681 -0.00002 -0.00002 -0.00006 -0.00008 2.06674 A52 2.10874 -0.00006 -0.00011 -0.00008 -0.00019 2.10856 A53 2.13099 0.00003 0.00003 0.00004 0.00007 2.13107 A54 2.04319 0.00004 0.00008 0.00003 0.00011 2.04330 A55 1.98747 -0.00002 -0.00002 0.00002 0.00000 1.98747 A56 2.06561 0.00001 -0.00002 0.00018 0.00016 2.06576 A57 2.00344 0.00001 -0.00001 0.00018 0.00017 2.00362 A58 2.03982 -0.00002 -0.00002 -0.00009 -0.00011 2.03971 A59 2.23758 0.00002 0.00001 0.00008 0.00009 2.23767 A60 2.00235 -0.00004 -0.00009 -0.00014 -0.00022 2.00213 A61 2.04321 0.00002 0.00008 0.00004 0.00012 2.04333 A62 2.03369 0.00000 0.00003 -0.00002 0.00001 2.03370 A63 1.82646 0.00001 0.00000 0.00002 0.00001 1.82647 A64 2.31467 0.00004 0.00007 0.00005 0.00012 2.31480 A65 2.14203 -0.00005 -0.00007 -0.00006 -0.00013 2.14190 A66 1.91410 0.00001 0.00003 -0.00002 0.00001 1.91411 A67 2.27031 -0.00003 -0.00007 -0.00003 -0.00010 2.27021 A68 2.09877 0.00002 0.00004 0.00005 0.00009 2.09886 A69 2.06613 0.00000 -0.00001 0.00000 0.00000 2.06612 A70 2.13167 0.00001 0.00005 0.00000 0.00006 2.13173 A71 2.08522 -0.00001 -0.00005 0.00000 -0.00004 2.08518 A72 2.04770 -0.00001 0.00000 -0.00002 -0.00002 2.04768 A73 2.07562 0.00001 0.00000 0.00003 0.00003 2.07566 A74 2.15981 0.00000 0.00000 -0.00001 -0.00001 2.15980 A75 2.02247 0.00001 -0.00008 0.00012 0.00004 2.02251 D1 -0.77455 0.00001 0.00078 -0.00026 0.00052 -0.77404 D2 3.10601 0.00000 0.00072 -0.00030 0.00043 3.10643 D3 1.14972 0.00002 0.00077 -0.00021 0.00056 1.15028 D4 1.54072 -0.00002 -0.00068 0.00026 -0.00042 1.54029 D5 -2.34373 -0.00002 -0.00066 0.00032 -0.00034 -2.34406 D6 -0.38920 -0.00001 -0.00060 0.00022 -0.00037 -0.38957 D7 -2.51331 0.00002 0.00082 -0.00052 0.00029 -2.51302 D8 -0.49696 0.00002 0.00070 -0.00009 0.00061 -0.49635 D9 1.60919 0.00001 0.00076 -0.00041 0.00035 1.60954 D10 1.63735 0.00000 0.00087 -0.00064 0.00024 1.63759 D11 -2.62948 0.00000 0.00076 -0.00020 0.00056 -2.62893 D12 -0.52333 -0.00001 0.00082 -0.00052 0.00030 -0.52303 D13 -0.47011 0.00002 0.00090 -0.00040 0.00049 -0.46962 D14 1.54624 0.00002 0.00078 0.00003 0.00081 1.54705 D15 -2.63080 0.00001 0.00084 -0.00028 0.00056 -2.63024 D16 -0.68350 -0.00002 -0.00080 0.00011 -0.00069 -0.68419 D17 1.45811 -0.00004 -0.00094 0.00002 -0.00092 1.45719 D18 -2.75197 -0.00004 -0.00088 -0.00007 -0.00095 -2.75293 D19 2.67579 0.00000 0.00123 -0.00173 -0.00050 2.67529 D20 0.59533 0.00000 0.00123 -0.00201 -0.00077 0.59456 D21 -1.43811 -0.00001 0.00124 -0.00195 -0.00072 -1.43882 D22 -2.89356 0.00001 -0.00035 0.00013 -0.00022 -2.89378 D23 1.22475 -0.00001 -0.00052 0.00002 -0.00050 1.22425 D24 -0.89933 -0.00003 -0.00051 -0.00021 -0.00072 -0.90005 D25 -0.75694 0.00002 -0.00037 0.00052 0.00016 -0.75678 D26 -2.92181 0.00000 -0.00053 0.00041 -0.00013 -2.92193 D27 1.23729 -0.00001 -0.00052 0.00018 -0.00035 1.23695 D28 1.27501 0.00002 -0.00036 0.00052 0.00016 1.27516 D29 -0.88986 0.00001 -0.00052 0.00040 -0.00012 -0.88999 D30 -3.01395 -0.00001 -0.00052 0.00017 -0.00035 -3.01429 D31 -0.18005 0.00001 -0.00158 0.00271 0.00113 -0.17892 D32 -2.32422 0.00007 -0.00179 0.00330 0.00151 -2.32271 D33 1.94943 0.00003 -0.00174 0.00310 0.00136 1.95079 D34 0.62547 -0.00002 -0.00055 0.00099 0.00044 0.62591 D35 2.74184 -0.00001 -0.00060 0.00082 0.00022 2.74206 D36 -1.40605 0.00000 -0.00063 0.00100 0.00037 -1.40568 D37 2.74772 -0.00001 -0.00025 0.00097 0.00072 2.74845 D38 -1.41910 0.00000 -0.00030 0.00080 0.00050 -1.41859 D39 0.71620 0.00001 -0.00033 0.00099 0.00065 0.71686 D40 -1.35473 0.00000 -0.00035 0.00095 0.00061 -1.35413 D41 0.76163 0.00000 -0.00040 0.00078 0.00039 0.76202 D42 2.89693 0.00001 -0.00043 0.00097 0.00053 2.89747 D43 -0.63740 0.00003 0.00049 -0.00009 0.00040 -0.63700 D44 -2.63948 0.00003 0.00030 -0.00007 0.00024 -2.63925 D45 1.46924 0.00004 0.00043 0.00018 0.00061 1.46985 D46 -0.30230 -0.00001 0.00127 -0.00226 -0.00099 -0.30329 D47 1.77162 -0.00001 0.00132 -0.00242 -0.00110 1.77052 D48 -2.41126 -0.00001 0.00129 -0.00236 -0.00107 -2.41233 D49 -2.45034 0.00001 0.00132 -0.00192 -0.00061 -2.45094 D50 -0.37642 0.00001 0.00136 -0.00208 -0.00072 -0.37713 D51 1.72388 0.00001 0.00134 -0.00202 -0.00069 1.72320 D52 1.71331 0.00001 0.00139 -0.00208 -0.00069 1.71262 D53 -2.49595 0.00001 0.00143 -0.00223 -0.00080 -2.49675 D54 -0.39565 0.00001 0.00141 -0.00218 -0.00077 -0.39642 D55 0.36792 0.00000 0.00420 -0.00573 -0.00153 0.36639 D56 -2.75744 -0.00002 0.00191 -0.00324 -0.00132 -2.75877 D57 -1.70422 0.00000 0.00413 -0.00555 -0.00142 -1.70564 D58 1.45359 -0.00002 0.00185 -0.00305 -0.00120 1.45239 D59 2.42259 0.00001 0.00423 -0.00573 -0.00150 2.42109 D60 -0.70278 -0.00001 0.00194 -0.00324 -0.00129 -0.70407 D61 -3.13035 0.00012 -0.00115 0.00372 0.00257 -3.12779 D62 0.00186 -0.00004 -0.00191 0.00168 -0.00022 0.00163 D63 -0.00234 0.00014 0.00076 0.00162 0.00239 0.00004 D64 3.12987 -0.00002 0.00001 -0.00041 -0.00040 3.12946 D65 3.12775 -0.00004 0.00143 -0.00261 -0.00119 3.12656 D66 -0.02166 -0.00002 0.00147 -0.00209 -0.00062 -0.02228 D67 -0.00044 -0.00006 -0.00046 -0.00055 -0.00101 -0.00145 D68 3.13334 -0.00004 -0.00042 -0.00003 -0.00044 3.13290 D69 0.00402 -0.00015 -0.00069 -0.00191 -0.00260 0.00142 D70 -3.12770 0.00002 0.00011 0.00023 0.00034 -3.12736 D71 -0.00413 0.00010 0.00035 0.00146 0.00181 -0.00232 D72 3.13799 0.00006 0.00027 0.00078 0.00105 3.13904 D73 0.02569 0.00001 -0.00003 -0.00010 -0.00013 0.02556 D74 -3.12514 0.00001 0.00001 0.00002 0.00003 -3.12512 D75 -3.11453 0.00000 0.00000 -0.00028 -0.00027 -3.11480 D76 0.01783 0.00000 0.00005 -0.00016 -0.00011 0.01771 D77 3.14044 0.00001 0.00004 0.00032 0.00036 3.14080 D78 -0.02641 -0.00001 0.00005 0.00009 0.00014 -0.02627 D79 -0.00258 0.00002 0.00000 0.00051 0.00051 -0.00207 D80 3.11376 0.00000 0.00001 0.00028 0.00029 3.11405 D81 -0.02242 0.00001 0.00002 0.00019 0.00020 -0.02222 D82 3.09950 0.00003 0.00004 0.00067 0.00071 3.10021 D83 3.12067 0.00000 0.00006 -0.00001 0.00005 3.12072 D84 -0.04058 0.00001 0.00008 0.00047 0.00055 -0.04003 D85 -0.00427 0.00002 -0.00005 0.00036 0.00032 -0.00395 D86 -3.13680 0.00002 -0.00009 0.00025 0.00016 -3.13664 D87 0.00041 -0.00001 -0.00002 -0.00013 -0.00016 0.00025 D88 -3.13066 -0.00001 -0.00004 -0.00012 -0.00016 -3.13082 D89 3.13301 0.00000 0.00002 -0.00002 -0.00001 3.13300 D90 0.00194 0.00000 0.00000 -0.00001 -0.00001 0.00194 D91 -2.93768 -0.00002 -0.00008 -0.00033 -0.00041 -2.93810 D92 -0.50386 0.00000 -0.00017 0.00025 0.00008 -0.50378 D93 0.22794 -0.00001 -0.00009 -0.00011 -0.00021 0.22773 D94 2.66176 0.00002 -0.00018 0.00047 0.00029 2.66205 D95 0.00547 -0.00002 0.00001 -0.00034 -0.00033 0.00514 D96 3.12271 -0.00004 0.00002 -0.00056 -0.00054 3.12216 D97 0.02066 0.00006 -0.00011 0.00069 0.00058 0.02124 D98 -3.13183 -0.00008 0.00017 -0.00117 -0.00100 -3.13282 D99 -0.02103 -0.00006 0.00013 -0.00069 -0.00057 -0.02160 D100 3.13167 0.00009 -0.00016 0.00120 0.00105 3.13271 D101 0.00281 -0.00002 0.00008 -0.00053 -0.00045 0.00236 D102 -3.13925 0.00001 0.00016 0.00007 0.00023 -3.13903 D103 -3.13195 -0.00004 0.00004 -0.00099 -0.00095 -3.13290 D104 0.00918 -0.00001 0.00012 -0.00039 -0.00027 0.00890 D105 3.13673 -0.00001 -0.00011 -0.00019 -0.00030 3.13643 D106 -0.01594 -0.00002 -0.00009 -0.00021 -0.00030 -0.01624 D107 -0.01385 0.00001 -0.00006 0.00041 0.00036 -0.01349 D108 3.11666 0.00001 -0.00004 0.00040 0.00036 3.11702 D109 -3.13290 0.00005 0.00000 0.00082 0.00082 -3.13208 D110 0.02782 0.00003 -0.00003 0.00035 0.00032 0.02814 D111 0.00927 0.00000 -0.00010 0.00008 -0.00002 0.00925 D112 -3.11320 -0.00002 -0.00012 -0.00039 -0.00051 -3.11371 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.006367 0.001800 NO RMS Displacement 0.001551 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.472512 0.000000 3 O 1.459913 2.604391 0.000000 4 C 2.628511 2.937506 3.817998 0.000000 5 C 2.847104 3.005239 4.202374 1.524347 0.000000 6 O 4.241723 4.392559 5.541245 2.478739 1.422984 7 C 2.592541 3.275635 3.653568 2.487882 1.518216 8 C 3.933661 4.335262 4.982050 3.710496 2.332015 9 C 4.787797 5.021892 5.995236 3.635352 2.292260 10 O 1.652087 2.518422 2.523833 1.402673 2.377259 11 N 5.802557 6.262517 6.862415 4.455342 3.402199 12 C 6.073192 6.707287 7.018748 4.429504 3.803293 13 N 7.255935 7.958133 8.108076 5.663344 5.080016 14 C 9.616106 10.133815 10.497817 8.532284 7.440120 15 C 8.977135 9.359306 9.924175 8.079087 6.822686 16 C 11.007541 11.531581 11.852486 9.967869 8.870092 17 N 11.854479 12.467978 12.643546 10.700826 9.729449 18 N 11.625562 12.065868 12.484562 10.743203 9.535051 19 C 11.003321 11.334709 11.903819 10.276018 8.960394 20 N 9.795818 10.079184 10.740103 9.094650 7.742179 21 C 6.994492 7.452532 7.994691 5.818186 4.695089 22 C 7.791414 8.401231 8.687663 6.429116 5.553807 23 C 9.074779 9.697352 9.922805 7.791386 6.887245 24 C 7.646747 7.977482 8.658602 6.745499 5.446103 25 O 1.672853 2.529435 2.543061 3.002730 2.413884 26 H 3.069936 2.907042 4.283536 1.082919 2.169585 27 H 3.505858 4.000006 4.511592 1.085064 2.148371 28 H 2.910676 2.549801 4.359151 2.153040 1.081481 29 H 3.027170 4.008536 3.816763 2.628678 2.126582 30 H 4.578841 5.174315 5.404053 4.560692 3.307790 31 H 4.027591 4.127051 5.119741 4.167514 2.716553 32 H 5.492317 5.480862 6.770993 4.374259 2.970270 33 H 5.518395 6.188287 6.446348 3.651766 3.357456 34 H 12.808891 13.397756 13.602336 11.666843 10.670208 35 H 11.729193 12.362824 12.531662 10.402788 9.536918 36 H 11.711329 11.979679 12.607106 11.104800 9.737400 37 H 9.751228 10.453748 10.532888 8.384704 7.620452 38 H 7.347217 7.532132 8.403197 6.659667 5.240059 6 7 8 9 10 6 O 0.000000 7 C 2.307293 0.000000 8 C 2.369852 1.522068 0.000000 9 C 1.395219 2.373973 1.544783 0.000000 10 O 3.575498 2.575175 4.065652 4.459220 0.000000 11 N 2.302678 3.276577 2.517926 1.459786 5.241715 12 C 2.756309 3.746133 3.475990 2.534555 5.188474 13 N 4.011447 4.908356 4.511828 3.632688 6.360574 14 C 6.331674 7.027479 5.881612 5.246665 9.209699 15 C 5.786924 6.409494 5.086823 4.552712 8.761688 16 C 7.760085 8.424321 7.245627 6.661226 10.629291 17 N 8.593547 9.290542 8.236505 7.605489 11.348111 18 N 8.468577 9.060777 7.758758 7.273830 11.395796 19 C 7.966157 8.487722 7.083532 6.693135 10.924213 20 N 6.783403 7.298751 5.865686 5.485403 9.752465 21 C 3.601843 4.410425 3.354237 2.528435 6.553144 22 C 4.428008 5.264900 4.469858 3.638973 7.134292 23 C 5.755807 6.528282 5.623449 4.878434 8.467952 24 C 4.445540 5.090925 3.752257 3.171403 7.449986 25 O 3.554961 1.380719 2.464673 3.637795 2.494885 26 H 3.028141 3.389596 4.491473 4.292463 2.052602 27 H 2.550765 2.964192 4.085523 3.753970 2.013835 28 H 2.053047 2.137675 2.647059 2.722739 2.898652 29 H 2.612288 1.089140 2.143100 2.731615 2.585640 30 H 3.232586 2.207145 1.082332 2.195977 4.751380 31 H 2.940995 2.138036 1.084176 2.173522 4.494916 32 H 2.038757 3.246493 2.193216 1.083353 5.293724 33 H 2.495500 3.490058 3.656775 2.801656 4.424039 34 H 9.521056 10.238136 9.141716 8.513144 12.327191 35 H 8.356373 9.188203 8.244097 7.495784 11.091452 36 H 8.791924 9.251542 7.800006 7.491791 11.736905 37 H 6.495922 7.266222 6.497051 5.748172 9.032075 38 H 4.382035 4.902507 3.436000 3.043508 7.345573 11 12 13 14 15 11 N 0.000000 12 C 1.366404 0.000000 13 N 2.233212 1.281323 0.000000 14 C 4.088210 4.440866 3.720989 0.000000 15 C 3.709138 4.479825 4.147803 1.413832 0.000000 16 C 5.524606 5.826460 4.992033 1.436547 2.405691 17 N 6.336803 6.371722 5.337183 2.436635 3.674596 18 N 6.309550 6.813963 6.110848 2.395829 2.733906 19 C 5.957620 6.711964 6.246334 2.673444 2.255633 20 N 4.878716 5.781516 5.513572 2.423329 1.368325 21 C 1.372137 2.188632 2.293413 2.748833 2.369188 22 C 2.209862 2.111119 1.385631 2.381257 2.782320 23 C 3.507240 3.450593 2.492801 1.408389 2.454756 24 C 2.511145 3.544442 3.596918 2.445466 1.403784 25 O 4.608539 5.087501 6.207990 8.169528 7.477280 26 H 5.216579 5.237449 6.473392 9.298094 8.797269 27 H 4.232864 3.890547 5.041521 8.219979 7.939692 28 H 4.063113 4.682834 5.949563 7.965281 7.190336 29 H 3.157500 3.255693 4.330226 6.816652 6.406939 30 H 2.602126 3.519181 4.324887 5.331692 4.582536 31 H 3.360334 4.454301 5.478724 6.438385 5.454923 32 H 2.045202 3.266873 4.212185 5.184601 4.303706 33 H 2.116149 1.068539 2.084917 5.503727 5.530350 34 H 7.277875 7.348251 6.317067 3.290208 4.390339 35 H 6.148898 5.997268 4.871645 2.649244 4.015688 36 H 6.879529 7.712166 7.299974 3.749379 3.232558 37 H 4.318385 3.964031 2.787275 2.178342 3.438138 38 H 2.897652 4.147144 4.451605 3.408846 2.139688 16 17 18 19 20 16 C 0.000000 17 N 1.365360 0.000000 18 N 1.300358 2.274030 0.000000 19 C 2.257493 3.501394 1.349015 0.000000 20 N 2.734798 4.098893 2.368287 1.283417 0.000000 21 C 4.181169 5.077850 4.937435 4.624793 3.614124 22 C 3.727809 4.283108 4.776602 4.861191 4.150564 23 C 2.512019 2.923565 3.694102 4.081268 3.708455 24 C 3.712708 4.874337 4.137339 3.533817 2.381389 25 O 9.527249 10.425202 10.085809 9.438221 8.246074 26 H 10.732515 11.487667 11.480180 10.972362 9.770855 27 H 9.642069 10.259178 10.518916 10.181829 9.061860 28 H 9.372939 10.326646 9.924221 9.225348 7.967032 29 H 8.205005 8.941372 8.961156 8.538956 7.424917 30 H 6.636981 7.613953 7.134271 6.499984 5.345911 31 H 7.746712 8.840208 8.105651 7.274904 6.019234 32 H 6.537142 7.584766 7.009826 6.305490 5.064465 33 H 6.878851 7.369557 7.881052 7.770780 6.813016 34 H 1.989379 0.996208 2.384685 3.725713 4.566689 35 H 2.034838 0.993697 3.130948 4.263354 4.679264 36 H 3.204111 4.320633 2.047583 1.076381 2.015753 37 H 2.797494 2.674812 4.089277 4.754204 4.595685 38 H 4.545255 5.791428 4.735169 3.862899 2.587358 21 22 23 24 25 21 C 0.000000 22 C 1.419668 0.000000 23 C 2.414012 1.364028 0.000000 24 C 1.370003 2.448485 2.847650 0.000000 25 O 5.650036 6.533511 7.746336 6.184804 0.000000 26 H 6.571286 7.225881 8.587297 7.444078 3.753193 27 H 5.595529 5.982217 7.335854 6.681397 3.723316 28 H 5.248812 6.269929 7.562982 5.787409 2.615332 29 H 4.296879 4.880361 6.143570 5.183479 2.029156 30 H 3.091606 4.121276 5.138075 3.389329 2.968669 31 H 4.039564 5.295873 6.371270 4.128747 2.616383 32 H 2.680241 3.953965 5.049270 2.930637 4.365836 33 H 3.200774 3.152855 4.463392 4.523928 4.789459 34 H 5.993799 5.256119 3.902220 5.675786 11.360061 35 H 4.996487 3.996629 2.666978 5.040834 10.382581 36 H 5.582243 5.914454 5.157299 4.394641 10.126936 37 H 3.386539 2.110551 1.073672 3.920822 8.485817 38 H 2.158864 3.438562 3.920034 1.072777 5.870397 26 27 28 29 30 26 H 0.000000 27 H 1.764010 0.000000 28 H 2.354954 3.001521 0.000000 29 H 3.682824 2.732377 3.020778 0.000000 30 H 5.434631 4.811270 3.712832 2.451764 0.000000 31 H 4.774385 4.745123 2.584080 3.024321 1.761215 32 H 4.846592 4.576355 3.057798 3.766268 2.807688 33 H 4.454223 2.960764 4.339483 2.894880 3.892567 34 H 12.438700 11.234339 11.235742 9.914790 8.511896 35 H 11.172096 9.876265 10.194061 8.771206 7.691578 36 H 11.774628 11.075345 9.918880 9.377025 7.220643 37 H 9.194061 7.819924 8.372018 6.760123 5.998909 38 H 7.290273 6.765555 5.391265 5.213323 3.184389 31 32 33 34 35 31 H 0.000000 32 H 2.359525 0.000000 33 H 4.648071 3.660804 0.000000 34 H 9.698377 8.430149 8.348112 0.000000 35 H 8.927652 7.537397 6.938799 1.676389 0.000000 36 H 7.873291 7.024569 8.761905 4.350306 5.151046 37 H 7.311612 6.000128 4.870351 3.636275 2.132518 38 H 3.535784 2.567231 5.012125 6.528282 6.034067 36 37 38 36 H 0.000000 37 H 5.810422 0.000000 38 H 4.529844 4.993163 0.000000 Framework group C1[X(C14H13N5O5P)] Deg. of freedom 108 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -5.204903 -0.514979 0.587783 2 8 0 -5.623993 -1.155263 -0.670268 3 8 0 -5.972548 -0.513295 1.829580 4 6 0 -4.011112 1.288501 -0.906001 5 6 0 -2.959022 0.190691 -1.013482 6 8 0 -1.698418 0.629273 -1.506845 7 6 0 -2.627544 -0.338073 0.370538 8 6 0 -1.351794 -1.109993 0.065097 9 6 0 -0.702918 -0.214833 -1.013793 10 8 0 -4.795135 1.045297 0.231386 11 7 0 0.377127 0.627958 -0.509629 12 6 0 0.302195 1.940550 -0.137414 13 7 0 1.407267 2.454696 0.257880 14 6 0 4.376854 0.212736 0.227417 15 6 0 3.723240 -0.949848 -0.241739 16 6 0 5.786524 0.067101 0.462551 17 7 0 6.532083 1.117248 0.915919 18 7 0 6.403739 -1.063409 0.283879 19 6 0 5.658567 -2.104165 -0.142016 20 7 0 4.405512 -2.122635 -0.418912 21 6 0 1.685870 0.255992 -0.331883 22 6 0 2.328619 1.425034 0.153575 23 6 0 3.662514 1.408082 0.438195 24 6 0 2.348931 -0.926886 -0.526967 25 8 0 -3.661772 -1.066811 0.923440 26 1 0 -4.629272 1.334462 -1.793965 27 1 0 -3.524890 2.248362 -0.765930 28 1 0 -3.323841 -0.618763 -1.630972 29 1 0 -2.388185 0.510519 1.009932 30 1 0 -0.699713 -1.264643 0.914990 31 1 0 -1.613186 -2.075063 -0.354130 32 1 0 -0.277256 -0.798299 -1.821278 33 1 0 -0.627041 2.464529 -0.198599 34 1 0 7.515258 0.963485 0.869496 35 1 0 6.242667 2.038175 0.680195 36 1 0 6.202225 -3.024278 -0.270178 37 1 0 4.130524 2.291806 0.829052 38 1 0 1.875538 -1.825560 -0.872126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7060198 0.0795869 0.0759156 Isotopes: P-31,O-16,O-16,C-12,C-12,O-16,C-12,C-12,C-12,O-16,N-14,C-12,N-14,C-12, C-12,C-12,N-14,N-14,C-12,N-14,C-12,C-12,C-12,C-12,O-16,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1 405 basis functions 776 primitive gaussians 94 alpha electrons 94 beta electrons nuclear repulsion energy 2339.8864929151 Hartrees. Initial guess read from the read-write file: of initial guess= 0.0000 SCF Done: E(UHF) = -1525.17104984 A.U. after 9 cycles Convg = 0.8071D-08 -V/T = 2.0014 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000159624 RMS 0.000025387 Step number 6 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 1.23D+00 RLast= 8.47D-03 DXMaxT set to 2.25D-01 Eigenvalues --- 0.00194 0.00617 0.00882 0.01381 0.01537 Eigenvalues --- 0.01827 0.01898 0.01978 0.02070 0.02094 Eigenvalues --- 0.02112 0.02145 0.02173 0.02268 0.02288 Eigenvalues --- 0.02332 0.02417 0.02574 0.02599 0.02766 Eigenvalues --- 0.03121 0.03549 0.03970 0.04360 0.04858 Eigenvalues --- 0.04891 0.04916 0.05359 0.05488 0.06024 Eigenvalues --- 0.06077 0.06281 0.06454 0.06554 0.07308 Eigenvalues --- 0.07558 0.08268 0.08797 0.10766 0.11422 Eigenvalues --- 0.13905 0.15132 0.15660 0.15958 0.15989 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16015 Eigenvalues --- 0.16279 0.16750 0.18372 0.19039 0.20577 Eigenvalues --- 0.22066 0.23115 0.23316 0.23632 0.24025 Eigenvalues --- 0.24679 0.24828 0.24999 0.24999 0.25000 Eigenvalues --- 0.25021 0.25054 0.27592 0.28836 0.29094 Eigenvalues --- 0.34881 0.35383 0.35504 0.35605 0.35643 Eigenvalues --- 0.35703 0.35772 0.36434 0.36579 0.36770 Eigenvalues --- 0.36793 0.36890 0.37384 0.37817 0.38596 Eigenvalues --- 0.39359 0.39791 0.41028 0.42131 0.43305 Eigenvalues --- 0.43724 0.44145 0.44653 0.47511 0.48362 Eigenvalues --- 0.48819 0.49190 0.49232 0.49618 0.50008 Eigenvalues --- 0.50852 0.51800 0.52613 0.65175 0.68890 Eigenvalues --- 0.69132 0.86573 0.917011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quartic linear search produced a step of 0.30942. Iteration 1 RMS(Cart)= 0.00252827 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78264 -0.00009 -0.00006 -0.00007 -0.00013 2.78251 R2 2.75883 -0.00005 -0.00003 -0.00003 -0.00006 2.75877 R3 3.12199 0.00005 0.00005 0.00009 0.00014 3.12213 R4 3.16123 0.00005 0.00007 0.00009 0.00016 3.16140 R5 2.88060 0.00004 0.00006 0.00008 0.00014 2.88074 R6 2.65067 -0.00006 -0.00010 -0.00011 -0.00021 2.65045 R7 2.04642 0.00001 0.00002 0.00002 0.00004 2.04646 R8 2.05047 0.00001 0.00002 0.00002 0.00004 2.05051 R9 2.68905 -0.00005 -0.00008 -0.00003 -0.00011 2.68894 R10 2.86901 0.00000 0.00000 0.00001 0.00000 2.86902 R11 2.04370 0.00001 0.00002 0.00001 0.00003 2.04374 R12 2.63658 -0.00005 -0.00007 -0.00009 -0.00016 2.63642 R13 2.87629 0.00003 0.00006 0.00006 0.00012 2.87641 R14 2.60918 -0.00007 -0.00007 -0.00009 -0.00017 2.60901 R15 2.05818 0.00001 0.00003 0.00002 0.00005 2.05823 R16 2.91922 -0.00001 -0.00003 -0.00010 -0.00013 2.91908 R17 2.04531 0.00000 0.00000 -0.00001 -0.00001 2.04530 R18 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R19 2.75860 0.00005 0.00008 0.00020 0.00027 2.75887 R20 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R21 2.58213 -0.00002 -0.00001 -0.00004 -0.00005 2.58208 R22 2.59296 -0.00001 -0.00001 -0.00002 -0.00004 2.59293 R23 2.42135 0.00001 0.00001 0.00003 0.00003 2.42138 R24 2.01925 0.00000 0.00001 -0.00001 0.00000 2.01924 R25 2.61846 -0.00001 -0.00001 -0.00003 -0.00004 2.61843 R26 2.67175 -0.00001 0.00000 -0.00003 -0.00003 2.67173 R27 2.71468 0.00009 0.00009 0.00015 0.00024 2.71492 R28 2.66147 -0.00006 -0.00005 -0.00009 -0.00015 2.66132 R29 2.58576 0.00011 0.00005 0.00019 0.00024 2.58600 R30 2.65277 -0.00006 -0.00006 -0.00010 -0.00015 2.65262 R31 2.58016 0.00001 0.00002 0.00001 0.00003 2.58018 R32 2.45732 -0.00012 -0.00010 -0.00009 -0.00020 2.45712 R33 1.88256 0.00000 -0.00001 -0.00001 -0.00001 1.88255 R34 1.87782 -0.00001 -0.00001 -0.00002 -0.00003 1.87779 R35 2.54927 0.00016 0.00013 0.00020 0.00033 2.54959 R36 2.42531 -0.00014 -0.00007 -0.00014 -0.00021 2.42509 R37 2.03407 0.00000 0.00000 0.00001 0.00001 2.03407 R38 2.68278 -0.00005 -0.00001 -0.00011 -0.00012 2.68267 R39 2.58893 0.00006 0.00004 0.00009 0.00013 2.58906 R40 2.57764 0.00005 0.00003 0.00007 0.00011 2.57774 R41 2.02895 0.00000 0.00000 0.00000 0.00000 2.02894 R42 2.02726 0.00000 0.00000 0.00000 0.00000 2.02725 A1 2.18654 0.00000 0.00001 0.00004 0.00005 2.18659 A2 1.87229 0.00000 0.00000 0.00003 0.00003 1.87231 A3 1.86558 0.00000 0.00004 -0.00001 0.00003 1.86561 A4 1.88896 0.00001 0.00002 0.00005 0.00007 1.88903 A5 1.89099 -0.00001 -0.00002 -0.00004 -0.00006 1.89093 A6 1.69716 -0.00001 -0.00007 -0.00011 -0.00018 1.69698 A7 1.89451 0.00001 0.00000 -0.00004 -0.00004 1.89447 A8 1.94629 -0.00002 -0.00009 -0.00013 -0.00022 1.94607 A9 1.91443 0.00001 0.00006 0.00008 0.00013 1.91456 A10 1.93177 0.00001 0.00006 0.00005 0.00011 1.93188 A11 1.87462 0.00000 0.00003 0.00011 0.00014 1.87476 A12 1.90085 0.00000 -0.00005 -0.00006 -0.00011 1.90074 A13 1.99754 0.00001 0.00007 0.00013 0.00020 1.99774 A14 1.91478 0.00000 0.00002 0.00001 0.00003 1.91481 A15 1.92460 -0.00001 -0.00009 -0.00013 -0.00022 1.92438 A16 1.80286 0.00000 0.00003 0.00011 0.00014 1.80301 A17 1.90876 0.00000 0.00000 -0.00005 -0.00005 1.90871 A18 1.91078 0.00000 -0.00003 -0.00006 -0.00009 1.91069 A19 1.89980 0.00003 0.00006 0.00020 0.00026 1.90006 A20 1.74842 -0.00001 -0.00003 -0.00003 -0.00006 1.74837 A21 1.96636 0.00001 0.00006 0.00006 0.00012 1.96648 A22 1.88788 0.00000 0.00001 -0.00004 -0.00004 1.88784 A23 2.02697 0.00001 0.00006 0.00014 0.00020 2.02718 A24 1.90577 -0.00001 -0.00013 -0.00020 -0.00033 1.90544 A25 1.91852 0.00001 0.00002 0.00005 0.00007 1.91859 A26 1.77046 -0.00001 -0.00006 -0.00014 -0.00020 1.77026 A27 2.00409 0.00000 -0.00007 0.00000 -0.00007 2.00402 A28 1.90387 0.00001 0.00010 0.00003 0.00013 1.90400 A29 1.95860 0.00001 0.00001 0.00007 0.00008 1.95867 A30 1.92519 0.00000 0.00001 0.00001 0.00002 1.92521 A31 1.89832 0.00000 0.00001 0.00003 0.00004 1.89837 A32 1.87306 0.00000 0.00002 0.00002 0.00003 1.87310 A33 1.87618 0.00001 0.00002 0.00013 0.00015 1.87633 A34 1.92067 0.00000 -0.00002 -0.00001 -0.00003 1.92064 A35 1.98681 -0.00002 -0.00012 -0.00020 -0.00031 1.98650 A36 1.95359 0.00001 0.00006 0.00019 0.00025 1.95384 A37 1.85216 -0.00001 0.00004 -0.00013 -0.00009 1.85206 A38 2.06839 -0.00001 -0.00004 -0.00009 -0.00013 2.06826 A39 2.22447 0.00002 0.00006 0.00012 0.00018 2.22465 A40 2.20671 -0.00002 -0.00006 -0.00015 -0.00021 2.20650 A41 1.85191 0.00000 0.00000 0.00001 0.00001 1.85192 A42 2.00667 -0.00001 0.00000 -0.00005 -0.00004 2.00662 A43 2.09804 0.00000 -0.00002 0.00002 -0.00001 2.09803 A44 2.17841 0.00001 0.00001 0.00004 0.00005 2.17846 A45 1.82561 0.00000 -0.00001 0.00001 0.00001 1.82562 A46 2.00932 -0.00001 0.00000 -0.00004 -0.00004 2.00928 A47 2.10958 0.00000 -0.00003 -0.00001 -0.00004 2.10954 A48 2.16429 0.00002 0.00002 0.00005 0.00008 2.16437 A49 2.11442 -0.00002 -0.00002 -0.00003 -0.00005 2.11437 A50 2.10199 0.00002 0.00005 0.00003 0.00008 2.10207 A51 2.06674 -0.00001 -0.00002 0.00000 -0.00003 2.06671 A52 2.10856 -0.00004 -0.00006 -0.00011 -0.00017 2.10839 A53 2.13107 0.00001 0.00002 0.00002 0.00005 2.13111 A54 2.04330 0.00003 0.00003 0.00008 0.00012 2.04341 A55 1.98747 0.00000 0.00000 0.00005 0.00005 1.98752 A56 2.06576 0.00001 0.00005 0.00009 0.00014 2.06591 A57 2.00362 0.00000 0.00005 0.00007 0.00012 2.00374 A58 2.03971 0.00001 -0.00003 0.00006 0.00003 2.03974 A59 2.23767 -0.00001 0.00003 -0.00012 -0.00009 2.23758 A60 2.00213 -0.00001 -0.00007 -0.00003 -0.00010 2.00203 A61 2.04333 0.00003 0.00004 0.00015 0.00019 2.04351 A62 2.03370 0.00002 0.00000 0.00010 0.00011 2.03381 A63 1.82647 0.00001 0.00000 0.00002 0.00003 1.82650 A64 2.31480 0.00002 0.00004 0.00002 0.00006 2.31486 A65 2.14190 -0.00003 -0.00004 -0.00004 -0.00009 2.14181 A66 1.91411 0.00001 0.00000 0.00000 0.00000 1.91411 A67 2.27021 -0.00001 -0.00003 -0.00001 -0.00004 2.27017 A68 2.09886 0.00001 0.00003 0.00002 0.00004 2.09890 A69 2.06612 0.00000 0.00000 0.00000 0.00000 2.06613 A70 2.13173 0.00001 0.00002 0.00008 0.00010 2.13183 A71 2.08518 -0.00001 -0.00001 -0.00009 -0.00010 2.08508 A72 2.04768 0.00000 -0.00001 0.00001 0.00000 2.04768 A73 2.07566 0.00000 0.00001 0.00001 0.00002 2.07567 A74 2.15980 0.00000 0.00000 -0.00002 -0.00002 2.15978 A75 2.02251 0.00000 0.00001 -0.00001 0.00000 2.02251 D1 -0.77404 0.00002 0.00016 0.00036 0.00052 -0.77352 D2 3.10643 0.00000 0.00013 0.00024 0.00037 3.10680 D3 1.15028 0.00001 0.00017 0.00031 0.00049 1.15077 D4 1.54029 -0.00002 -0.00013 -0.00021 -0.00034 1.53996 D5 -2.34406 -0.00002 -0.00010 -0.00019 -0.00029 -2.34436 D6 -0.38957 -0.00001 -0.00012 -0.00019 -0.00031 -0.38987 D7 -2.51302 0.00001 0.00009 -0.00001 0.00008 -2.51295 D8 -0.49635 0.00001 0.00019 0.00021 0.00040 -0.49595 D9 1.60954 0.00001 0.00011 0.00006 0.00017 1.60971 D10 1.63759 0.00000 0.00007 0.00004 0.00011 1.63770 D11 -2.62893 0.00000 0.00017 0.00026 0.00043 -2.62849 D12 -0.52303 0.00000 0.00009 0.00011 0.00020 -0.52283 D13 -0.46962 0.00001 0.00015 0.00015 0.00030 -0.46932 D14 1.54705 0.00001 0.00025 0.00037 0.00062 1.54768 D15 -2.63024 0.00001 0.00017 0.00022 0.00039 -2.62985 D16 -0.68419 -0.00001 -0.00021 -0.00031 -0.00052 -0.68471 D17 1.45719 -0.00002 -0.00028 -0.00047 -0.00075 1.45644 D18 -2.75293 -0.00002 -0.00030 -0.00044 -0.00074 -2.75367 D19 2.67529 0.00000 -0.00015 -0.00098 -0.00113 2.67415 D20 0.59456 -0.00001 -0.00024 -0.00113 -0.00137 0.59319 D21 -1.43882 -0.00001 -0.00022 -0.00109 -0.00132 -1.44014 D22 -2.89378 0.00001 -0.00007 0.00007 0.00000 -2.89378 D23 1.22425 0.00000 -0.00015 -0.00011 -0.00027 1.22399 D24 -0.90005 -0.00001 -0.00022 -0.00018 -0.00041 -0.90046 D25 -0.75678 0.00001 0.00005 0.00028 0.00033 -0.75645 D26 -2.92193 0.00000 -0.00004 0.00010 0.00007 -2.92187 D27 1.23695 0.00000 -0.00011 0.00003 -0.00007 1.23687 D28 1.27516 0.00001 0.00005 0.00026 0.00031 1.27547 D29 -0.88999 0.00000 -0.00004 0.00008 0.00004 -0.88995 D30 -3.01429 0.00000 -0.00011 0.00001 -0.00010 -3.01439 D31 -0.17892 0.00001 0.00035 0.00152 0.00187 -0.17706 D32 -2.32271 0.00002 0.00047 0.00167 0.00213 -2.32058 D33 1.95079 0.00002 0.00042 0.00175 0.00217 1.95296 D34 0.62591 -0.00001 0.00014 0.00057 0.00071 0.62662 D35 2.74206 -0.00001 0.00007 0.00056 0.00063 2.74269 D36 -1.40568 0.00000 0.00011 0.00062 0.00074 -1.40494 D37 2.74845 0.00000 0.00022 0.00070 0.00092 2.74937 D38 -1.41859 0.00000 0.00016 0.00069 0.00084 -1.41775 D39 0.71686 0.00000 0.00020 0.00074 0.00095 0.71780 D40 -1.35413 0.00000 0.00019 0.00071 0.00089 -1.35323 D41 0.76202 0.00001 0.00012 0.00069 0.00081 0.76283 D42 2.89747 0.00001 0.00017 0.00075 0.00092 2.89839 D43 -0.63700 0.00001 0.00012 0.00014 0.00026 -0.63674 D44 -2.63925 0.00001 0.00007 0.00004 0.00011 -2.63913 D45 1.46985 0.00002 0.00019 0.00016 0.00035 1.47020 D46 -0.30329 -0.00001 -0.00030 -0.00128 -0.00158 -0.30487 D47 1.77052 0.00000 -0.00034 -0.00122 -0.00156 1.76896 D48 -2.41233 -0.00001 -0.00033 -0.00139 -0.00172 -2.41405 D49 -2.45094 0.00000 -0.00019 -0.00122 -0.00141 -2.45235 D50 -0.37713 0.00001 -0.00022 -0.00116 -0.00139 -0.37852 D51 1.72320 0.00000 -0.00021 -0.00133 -0.00155 1.72165 D52 1.71262 0.00000 -0.00021 -0.00132 -0.00153 1.71109 D53 -2.49675 0.00001 -0.00025 -0.00126 -0.00151 -2.49826 D54 -0.39642 0.00000 -0.00024 -0.00143 -0.00167 -0.39809 D55 0.36639 -0.00001 -0.00047 -0.00312 -0.00359 0.36280 D56 -2.75877 0.00000 -0.00041 -0.00151 -0.00192 -2.76069 D57 -1.70564 -0.00001 -0.00044 -0.00311 -0.00355 -1.70919 D58 1.45239 0.00000 -0.00037 -0.00151 -0.00188 1.45051 D59 2.42109 -0.00001 -0.00047 -0.00313 -0.00360 2.41749 D60 -0.70407 0.00000 -0.00040 -0.00153 -0.00193 -0.70600 D61 -3.12779 0.00000 0.00079 0.00067 0.00147 -3.12632 D62 0.00163 0.00001 -0.00007 0.00134 0.00127 0.00291 D63 0.00004 -0.00001 0.00074 -0.00067 0.00007 0.00011 D64 3.12946 0.00000 -0.00012 0.00000 -0.00012 3.12934 D65 3.12656 0.00000 -0.00037 -0.00091 -0.00127 3.12529 D66 -0.02228 0.00000 -0.00019 -0.00083 -0.00102 -0.02330 D67 -0.00145 0.00000 -0.00031 0.00042 0.00010 -0.00135 D68 3.13290 0.00001 -0.00014 0.00049 0.00035 3.13325 D69 0.00142 0.00001 -0.00080 0.00060 -0.00021 0.00121 D70 -3.12736 0.00000 0.00010 -0.00011 -0.00001 -3.12737 D71 -0.00232 0.00000 0.00056 -0.00029 0.00027 -0.00205 D72 3.13904 0.00000 0.00032 -0.00028 0.00005 3.13909 D73 0.02556 0.00000 -0.00004 -0.00007 -0.00011 0.02545 D74 -3.12512 0.00000 0.00001 -0.00008 -0.00007 -3.12519 D75 -3.11480 0.00000 -0.00008 -0.00005 -0.00013 -3.11493 D76 0.01771 0.00000 -0.00004 -0.00007 -0.00010 0.01761 D77 3.14080 0.00000 0.00011 0.00020 0.00031 3.14111 D78 -0.02627 0.00000 0.00004 0.00008 0.00012 -0.02615 D79 -0.00207 0.00000 0.00016 0.00018 0.00034 -0.00173 D80 3.11405 0.00000 0.00009 0.00006 0.00015 3.11420 D81 -0.02222 0.00000 0.00006 0.00002 0.00008 -0.02214 D82 3.10021 0.00000 0.00022 0.00012 0.00034 3.10055 D83 3.12072 0.00000 0.00001 0.00003 0.00005 3.12077 D84 -0.04003 0.00000 0.00017 0.00014 0.00031 -0.03973 D85 -0.00395 0.00000 0.00010 0.00004 0.00013 -0.00382 D86 -3.13664 0.00000 0.00005 0.00005 0.00010 -3.13654 D87 0.00025 0.00000 -0.00005 0.00000 -0.00005 0.00020 D88 -3.13082 0.00000 -0.00005 0.00001 -0.00004 -3.13086 D89 3.13300 0.00000 0.00000 -0.00001 -0.00002 3.13299 D90 0.00194 0.00000 0.00000 -0.00001 -0.00001 0.00193 D91 -2.93810 -0.00001 -0.00013 -0.00016 -0.00029 -2.93838 D92 -0.50378 0.00000 0.00003 0.00015 0.00017 -0.50361 D93 0.22773 0.00000 -0.00006 -0.00004 -0.00010 0.22763 D94 2.66205 0.00001 0.00009 0.00026 0.00035 2.66240 D95 0.00514 0.00000 -0.00010 -0.00005 -0.00016 0.00499 D96 3.12216 -0.00001 -0.00017 -0.00018 -0.00034 3.12182 D97 0.02124 0.00001 0.00018 0.00002 0.00020 0.02143 D98 -3.13282 -0.00001 -0.00031 -0.00012 -0.00043 -3.13326 D99 -0.02160 -0.00001 -0.00018 -0.00001 -0.00018 -0.02178 D100 3.13271 0.00002 0.00032 0.00014 0.00046 3.13318 D101 0.00236 0.00000 -0.00014 -0.00009 -0.00023 0.00213 D102 -3.13903 0.00000 0.00007 -0.00010 -0.00003 -3.13906 D103 -3.13290 0.00000 -0.00029 -0.00015 -0.00045 -3.13335 D104 0.00890 0.00000 -0.00008 -0.00017 -0.00025 0.00865 D105 3.13643 0.00000 -0.00009 0.00003 -0.00006 3.13637 D106 -0.01624 0.00000 -0.00009 0.00003 -0.00007 -0.01631 D107 -0.01349 0.00000 0.00011 0.00011 0.00022 -0.01327 D108 3.11702 0.00000 0.00011 0.00011 0.00022 3.11724 D109 -3.13208 0.00000 0.00025 0.00008 0.00033 -3.13175 D110 0.02814 0.00000 0.00010 -0.00002 0.00008 0.02822 D111 0.00925 0.00000 0.00000 0.00010 0.00009 0.00934 D112 -3.11371 0.00000 -0.00016 -0.00001 -0.00016 -3.11387 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009988 0.001800 NO RMS Displacement 0.002529 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.472441 0.000000 3 O 1.459880 2.604334 0.000000 4 C 2.628382 2.937162 3.817917 0.000000 5 C 2.847102 3.005039 4.202376 1.524423 0.000000 6 O 4.241714 4.392243 5.541295 2.478916 1.422926 7 C 2.592544 3.275451 3.653583 2.487971 1.518218 8 C 3.933813 4.335238 4.982206 3.710597 2.332009 9 C 4.787853 5.022113 5.995150 3.635306 2.292357 10 O 1.652161 2.518453 2.523937 1.402560 2.377203 11 N 5.801248 6.261779 6.860712 4.454161 3.401607 12 C 6.072453 6.706463 7.018020 4.427874 3.802632 13 N 7.254799 7.957134 8.106768 5.661544 5.079306 14 C 9.613292 10.132598 10.493668 8.530795 7.439421 15 C 8.974235 9.358241 9.919827 8.077873 6.822047 16 C 11.004565 11.530380 11.847960 9.966476 8.869502 17 N 11.851388 12.466523 12.638958 10.699118 9.728696 18 N 11.622285 12.064661 12.479503 10.741883 9.534434 19 C 10.999945 11.333562 11.898578 10.274883 8.959792 20 N 9.792748 10.078277 10.735304 9.093729 7.741712 21 C 6.992392 7.451563 7.991761 5.816889 4.694420 22 C 7.789413 8.400070 8.684968 6.427441 5.553037 23 C 9.072400 9.696107 9.919448 7.789701 6.886505 24 C 7.644287 7.976670 8.654925 6.744559 5.445618 25 O 1.672939 2.529481 2.543053 3.002716 2.413907 26 H 3.069520 2.906284 4.283203 1.082940 2.169511 27 H 3.505992 3.999748 4.511850 1.085084 2.148550 28 H 2.910499 2.549429 4.358946 2.152964 1.081498 29 H 3.027407 4.008545 3.817079 2.628914 2.126577 30 H 4.578746 5.174032 5.403932 4.560901 3.307867 31 H 4.028039 4.127178 5.120331 4.167385 2.716228 32 H 5.493627 5.482649 6.772066 4.375080 2.971268 33 H 5.518637 6.187676 6.447094 3.650127 3.356907 34 H 12.805790 13.396426 13.597606 11.665331 10.669596 35 H 11.726500 12.361531 12.527670 10.401267 9.536299 36 H 11.707998 11.978736 12.601781 11.103869 9.736942 37 H 9.748892 10.452348 10.529687 8.382730 7.619587 38 H 7.344810 7.531567 8.399484 6.659102 5.239739 6 7 8 9 10 6 O 0.000000 7 C 2.307380 0.000000 8 C 2.369754 1.522133 0.000000 9 C 1.395133 2.373769 1.544712 0.000000 10 O 3.575466 2.575065 4.065602 4.458843 0.000000 11 N 2.302854 3.275335 2.517729 1.459930 5.239730 12 C 2.756124 3.746317 3.477414 2.534777 5.186653 13 N 4.011386 4.908172 4.513003 3.632852 6.358299 14 C 6.332154 7.024880 5.880119 5.246645 9.206396 15 C 5.787441 6.406392 5.084440 4.552586 8.758538 16 C 7.760729 8.421657 7.244084 6.661300 10.625898 17 N 8.594054 9.288053 8.235328 7.605509 11.344462 18 N 8.469206 9.057649 7.756606 7.273793 11.392277 19 C 7.966785 8.484228 7.080747 6.693007 10.920800 20 N 6.784092 7.295346 5.862792 5.485336 9.749379 21 C 3.602197 4.408233 3.352970 2.528413 6.550506 22 C 4.428212 5.263385 4.469664 3.639011 7.131467 23 C 5.756154 6.526427 5.622922 4.878493 8.464819 24 C 4.446131 5.088008 3.749762 3.171356 7.447309 25 O 3.554972 1.380630 2.464812 3.637794 2.494805 26 H 3.028228 3.389498 4.491384 4.292570 2.052595 27 H 2.551113 2.964694 4.085940 3.753828 2.013853 28 H 2.052973 2.137625 2.647146 2.723482 2.898545 29 H 2.612349 1.089167 2.142933 2.730678 2.585677 30 H 3.232888 2.207150 1.082328 2.195963 4.751269 31 H 2.940221 2.138190 1.084178 2.173475 4.494996 32 H 2.038662 3.246965 2.193329 1.083353 5.294358 33 H 2.494933 3.491686 3.659159 2.801920 4.423076 34 H 9.521715 10.235593 9.140407 8.513214 12.323619 35 H 8.356935 9.186124 8.243231 7.495799 11.088165 36 H 8.792636 9.248018 7.797107 7.491730 11.733624 37 H 6.496087 7.264697 6.496994 5.748200 9.028805 38 H 4.382695 4.899281 3.432599 3.043420 7.343198 11 12 13 14 15 11 N 0.000000 12 C 1.366379 0.000000 13 N 2.233173 1.281341 0.000000 14 C 4.088233 4.440877 3.720931 0.000000 15 C 3.709118 4.479782 4.147692 1.413816 0.000000 16 C 5.524758 5.826620 4.992137 1.436676 2.405759 17 N 6.336845 6.371762 5.337165 2.436643 3.674602 18 N 6.309624 6.814026 6.110847 2.395883 2.733982 19 C 5.957675 6.712034 6.246369 2.673574 2.255722 20 N 4.878820 5.781603 5.513593 2.423390 1.368454 21 C 1.372117 2.188605 2.293347 2.748878 2.369181 22 C 2.209820 2.111125 1.385612 2.381240 2.782217 23 C 3.507266 3.450647 2.492809 1.408311 2.454648 24 C 2.511224 3.544493 3.596895 2.445440 1.403704 25 O 4.607307 5.087549 6.207634 8.166444 7.473716 26 H 5.215907 5.235864 6.471757 9.297708 8.797309 27 H 4.231471 3.888532 5.039298 8.218188 7.938221 28 H 4.063464 4.682675 5.949474 7.966008 7.191277 29 H 3.154903 3.255133 4.329067 6.812119 6.401880 30 H 2.602095 3.521849 4.327233 5.329086 4.578226 31 H 3.360593 4.455532 5.479986 6.438050 5.453888 32 H 2.045259 3.266154 4.211424 5.184937 4.304495 33 H 2.116122 1.068537 2.084957 5.503736 5.530304 34 H 7.277995 7.348327 6.317053 3.290296 4.390473 35 H 6.148948 5.997255 4.871518 2.649247 4.015739 36 H 6.879657 7.712289 7.300045 3.749512 3.232720 37 H 4.318328 3.963978 2.787178 2.178329 3.438082 38 H 2.897748 4.147208 4.451598 3.408816 2.139627 16 17 18 19 20 16 C 0.000000 17 N 1.365374 0.000000 18 N 1.300253 2.274035 0.000000 19 C 2.257571 3.501557 1.349187 0.000000 20 N 2.734790 4.098903 2.368290 1.283304 0.000000 21 C 4.181337 5.077912 4.937529 4.624874 3.614239 22 C 3.727957 4.283152 4.776638 4.861244 4.150590 23 C 2.512116 2.923549 3.694087 4.081321 3.708451 24 C 3.712753 4.874317 4.137334 3.533767 2.381411 25 O 9.523967 10.422067 10.081982 9.434006 8.242057 26 H 10.732328 11.487068 11.480242 10.972709 9.771376 27 H 9.640377 10.257145 10.517307 10.180451 9.060702 28 H 9.373835 10.327287 9.925238 9.226461 7.968280 29 H 8.200373 8.936978 8.955982 8.533438 7.419544 30 H 6.634205 7.611981 7.130394 6.494953 5.340550 31 H 7.746348 8.840107 8.104804 7.273478 6.017729 32 H 6.537592 7.584913 7.010486 6.306417 5.065646 33 H 6.879010 7.369595 7.881112 7.770844 6.813100 34 H 1.989416 0.996202 2.384799 3.726018 4.566827 35 H 2.034921 0.993681 3.131021 4.263610 4.679373 36 H 3.204115 4.320727 2.047671 1.076384 2.015769 37 H 2.797674 2.674877 4.089353 4.754365 4.595740 38 H 4.545264 5.791393 4.735138 3.862775 2.587339 21 22 23 24 25 21 C 0.000000 22 C 1.419606 0.000000 23 C 2.414036 1.364084 0.000000 24 C 1.370072 2.448433 2.847603 0.000000 25 O 5.647696 6.531746 7.744096 6.181600 0.000000 26 H 6.570838 7.224853 8.586422 7.444289 3.752950 27 H 5.593990 5.980214 7.333833 6.680243 3.723651 28 H 5.249389 6.270192 7.563413 5.788445 2.615316 29 H 4.292964 4.877264 6.139990 5.178744 2.029149 30 H 3.089565 4.121229 5.137326 3.384759 2.968440 31 H 4.039307 5.296336 6.371597 4.127616 2.617040 32 H 2.680611 3.953689 5.049170 2.931764 4.366870 33 H 3.200742 3.152866 4.463448 4.523980 4.790907 34 H 5.993946 5.256200 3.902225 5.675874 11.356814 35 H 4.996566 3.996632 2.666887 5.040875 10.379920 36 H 5.582389 5.914540 5.157359 4.394681 10.122648 37 H 3.386507 2.110540 1.073671 3.920776 8.483907 38 H 2.158915 3.438511 3.919987 1.072777 5.866878 26 27 28 29 30 26 H 0.000000 27 H 1.763973 0.000000 28 H 2.354575 3.001500 0.000000 29 H 3.682991 2.733102 3.020759 0.000000 30 H 5.434650 4.812003 3.712861 2.451690 0.000000 31 H 4.773891 4.745213 2.583759 3.024366 1.761240 32 H 4.847715 4.576623 3.059921 3.765706 2.807297 33 H 4.452044 2.958635 4.338936 2.896840 3.896617 34 H 12.438400 11.232507 11.236580 9.910315 8.509616 35 H 11.171588 9.874425 10.194692 8.767385 7.690208 36 H 11.775261 11.074160 9.920203 9.371475 7.215315 37 H 9.192740 7.817563 8.372207 6.757019 5.999086 38 H 7.290959 6.764810 5.392583 5.208437 3.178173 31 32 33 34 35 31 H 0.000000 32 H 2.359998 0.000000 33 H 4.649737 3.659810 0.000000 34 H 9.698160 8.430398 8.348178 0.000000 35 H 8.927656 7.537243 6.938772 1.676435 0.000000 36 H 7.871767 7.025693 8.762024 4.350511 5.151215 37 H 7.312278 5.999747 4.870298 3.636297 2.132316 38 H 3.533782 2.569089 5.012195 6.528366 6.034115 36 37 38 36 H 0.000000 37 H 5.810578 0.000000 38 H 4.529832 4.993120 0.000000 Framework group C1[X(C14H13N5O5P)] Deg. of freedom 108 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -5.203116 -0.516238 0.588988 2 8 0 -5.624227 -1.152642 -0.670273 3 8 0 -5.968914 -0.517872 1.831888 4 6 0 -4.010919 1.290860 -0.901467 5 6 0 -2.959316 0.192946 -1.013639 6 8 0 -1.699347 0.632151 -1.507902 7 6 0 -2.626000 -0.339954 0.368353 8 6 0 -1.350918 -1.111429 0.058706 9 6 0 -0.703123 -0.212612 -1.017689 10 8 0 -4.792961 1.044916 0.236556 11 7 0 0.376506 0.629401 -0.510925 12 6 0 0.301803 1.941799 -0.138069 13 7 0 1.406890 2.455359 0.258003 14 6 0 4.375719 0.212484 0.228077 15 6 0 3.722018 -0.949516 -0.242357 16 6 0 5.785317 0.066137 0.463986 17 7 0 6.530736 1.115706 0.918962 18 7 0 6.402252 -1.064314 0.284739 19 6 0 5.656935 -2.104675 -0.142413 20 7 0 4.404160 -2.122442 -0.420099 21 6 0 1.685012 0.256911 -0.332685 22 6 0 2.327869 1.425375 0.153840 23 6 0 3.661646 1.407828 0.439247 24 6 0 2.347960 -0.926014 -0.528357 25 8 0 -3.659640 -1.069636 0.920884 26 1 0 -4.630507 1.339133 -1.788337 27 1 0 -3.524261 2.250310 -0.759952 28 1 0 -3.325606 -0.614598 -1.632787 29 1 0 -2.385006 0.506707 1.009737 30 1 0 -0.697952 -1.269285 0.907323 31 1 0 -1.613116 -2.074910 -0.363663 32 1 0 -0.277084 -0.793129 -1.827098 33 1 0 -0.627206 2.466137 -0.199583 34 1 0 7.513915 0.961777 0.873319 35 1 0 6.241660 2.036966 0.684191 36 1 0 6.200599 -3.024673 -0.271396 37 1 0 4.129641 2.291264 0.830768 38 1 0 1.874551 -1.824291 -0.874525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7052774 0.0796260 0.0759506 Isotopes: P-31,O-16,O-16,C-12,C-12,O-16,C-12,C-12,C-12,O-16,N-14,C-12,N-14,C-12, C-12,C-12,N-14,N-14,C-12,N-14,C-12,C-12,C-12,C-12,O-16,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1 405 basis functions 776 primitive gaussians 94 alpha electrons 94 beta electrons nuclear repulsion energy 2340.0091036290 Hartrees. Initial guess read from the read-write file: of initial guess= 0.0000 SCF Done: E(UHF) = -1525.17105038 A.U. after 9 cycles Convg = 0.8999D-08 -V/T = 2.0014 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000069316 RMS 0.000012276 Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 1.32D+00 RLast= 1.05D-02 DXMaxT set to 2.25D-01 Eigenvalues --- 0.00174 0.00593 0.00851 0.01381 0.01535 Eigenvalues --- 0.01826 0.01897 0.01973 0.02070 0.02093 Eigenvalues --- 0.02106 0.02144 0.02169 0.02256 0.02286 Eigenvalues --- 0.02295 0.02336 0.02420 0.02579 0.02766 Eigenvalues --- 0.03108 0.03555 0.03968 0.04354 0.04858 Eigenvalues --- 0.04889 0.04998 0.05348 0.05492 0.06021 Eigenvalues --- 0.06122 0.06444 0.06493 0.06685 0.07318 Eigenvalues --- 0.07741 0.08226 0.08790 0.10741 0.11428 Eigenvalues --- 0.13896 0.15119 0.15608 0.15819 0.15994 Eigenvalues --- 0.15998 0.15999 0.16000 0.16014 0.16053 Eigenvalues --- 0.16338 0.16794 0.18374 0.19036 0.20590 Eigenvalues --- 0.22020 0.23115 0.23433 0.23775 0.24022 Eigenvalues --- 0.24430 0.24711 0.24999 0.24999 0.25005 Eigenvalues --- 0.25024 0.25060 0.27592 0.28865 0.28945 Eigenvalues --- 0.34781 0.35370 0.35502 0.35604 0.35614 Eigenvalues --- 0.35675 0.35705 0.35867 0.36439 0.36667 Eigenvalues --- 0.36771 0.36891 0.37162 0.37395 0.38177 Eigenvalues --- 0.39183 0.39792 0.40823 0.42110 0.42818 Eigenvalues --- 0.43704 0.44007 0.44648 0.47313 0.48362 Eigenvalues --- 0.48681 0.48865 0.49197 0.49567 0.49992 Eigenvalues --- 0.50632 0.51884 0.52197 0.64413 0.68194 Eigenvalues --- 0.68907 0.86887 0.916681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quartic linear search produced a step of 0.49084. Iteration 1 RMS(Cart)= 0.00171775 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78251 -0.00001 -0.00007 0.00001 -0.00006 2.78245 R2 2.75877 -0.00001 -0.00003 -0.00001 -0.00004 2.75874 R3 3.12213 0.00002 0.00007 0.00001 0.00008 3.12222 R4 3.16140 0.00002 0.00008 0.00003 0.00011 3.16150 R5 2.88074 0.00002 0.00007 0.00005 0.00012 2.88087 R6 2.65045 0.00000 -0.00010 0.00003 -0.00008 2.65038 R7 2.04646 0.00000 0.00002 -0.00001 0.00001 2.04647 R8 2.05051 0.00000 0.00002 -0.00001 0.00001 2.05052 R9 2.68894 0.00000 -0.00005 0.00003 -0.00002 2.68892 R10 2.86902 0.00000 0.00000 0.00002 0.00002 2.86904 R11 2.04374 0.00000 0.00002 -0.00002 0.00000 2.04373 R12 2.63642 -0.00002 -0.00008 -0.00004 -0.00012 2.63630 R13 2.87641 0.00000 0.00006 -0.00003 0.00003 2.87644 R14 2.60901 -0.00002 -0.00008 -0.00001 -0.00009 2.60892 R15 2.05823 0.00000 0.00003 0.00001 0.00003 2.05826 R16 2.91908 -0.00001 -0.00007 -0.00005 -0.00012 2.91897 R17 2.04530 0.00000 0.00000 0.00000 -0.00001 2.04529 R18 2.04880 0.00000 0.00000 0.00001 0.00001 2.04881 R19 2.75887 0.00002 0.00013 0.00004 0.00018 2.75904 R20 2.04724 0.00000 0.00000 0.00001 0.00001 2.04725 R21 2.58208 -0.00001 -0.00002 -0.00001 -0.00003 2.58205 R22 2.59293 -0.00001 -0.00002 -0.00002 -0.00004 2.59289 R23 2.42138 0.00001 0.00002 0.00003 0.00004 2.42142 R24 2.01924 0.00000 0.00000 -0.00001 -0.00001 2.01923 R25 2.61843 -0.00001 -0.00002 -0.00003 -0.00005 2.61838 R26 2.67173 0.00000 -0.00001 0.00000 -0.00002 2.67171 R27 2.71492 0.00004 0.00012 0.00009 0.00021 2.71513 R28 2.66132 -0.00004 -0.00007 -0.00008 -0.00015 2.66117 R29 2.58600 0.00004 0.00012 0.00005 0.00017 2.58617 R30 2.65262 -0.00004 -0.00007 -0.00008 -0.00015 2.65246 R31 2.58018 -0.00001 0.00001 -0.00003 -0.00001 2.58017 R32 2.45712 -0.00007 -0.00010 -0.00010 -0.00020 2.45693 R33 1.88255 0.00000 -0.00001 0.00000 0.00000 1.88255 R34 1.87779 0.00000 -0.00001 0.00000 -0.00002 1.87777 R35 2.54959 0.00007 0.00016 0.00009 0.00025 2.54984 R36 2.42509 -0.00007 -0.00011 -0.00008 -0.00018 2.42491 R37 2.03407 0.00000 0.00000 -0.00001 -0.00001 2.03406 R38 2.68267 -0.00003 -0.00006 -0.00006 -0.00011 2.68255 R39 2.58906 0.00003 0.00006 0.00004 0.00011 2.58917 R40 2.57774 0.00004 0.00005 0.00006 0.00012 2.57786 R41 2.02894 0.00000 0.00000 0.00000 0.00000 2.02894 R42 2.02725 0.00000 0.00000 0.00000 0.00000 2.02726 A1 2.18659 0.00000 0.00002 -0.00002 0.00000 2.18659 A2 1.87231 -0.00001 0.00001 -0.00009 -0.00007 1.87224 A3 1.86561 0.00001 0.00002 0.00008 0.00009 1.86570 A4 1.88903 0.00000 0.00004 0.00002 0.00005 1.88909 A5 1.89093 0.00000 -0.00003 0.00005 0.00002 1.89095 A6 1.69698 0.00000 -0.00009 -0.00005 -0.00014 1.69684 A7 1.89447 0.00001 -0.00002 0.00001 -0.00001 1.89446 A8 1.94607 -0.00001 -0.00011 -0.00002 -0.00013 1.94594 A9 1.91456 0.00000 0.00007 0.00004 0.00011 1.91467 A10 1.93188 0.00001 0.00005 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2.10951 A48 2.16437 0.00000 0.00004 0.00000 0.00004 2.16440 A49 2.11437 -0.00001 -0.00003 -0.00002 -0.00004 2.11432 A50 2.10207 0.00002 0.00004 0.00005 0.00009 2.10216 A51 2.06671 -0.00001 -0.00001 -0.00004 -0.00005 2.06666 A52 2.10839 -0.00001 -0.00008 -0.00002 -0.00010 2.10828 A53 2.13111 0.00001 0.00002 0.00002 0.00004 2.13115 A54 2.04341 0.00001 0.00006 0.00001 0.00007 2.04348 A55 1.98752 0.00000 0.00002 0.00004 0.00006 1.98758 A56 2.06591 0.00000 0.00007 -0.00002 0.00005 2.06595 A57 2.00374 0.00000 0.00006 0.00000 0.00006 2.00380 A58 2.03974 0.00000 0.00001 -0.00006 -0.00005 2.03969 A59 2.23758 0.00001 -0.00004 0.00010 0.00006 2.23763 A60 2.00203 -0.00002 -0.00005 -0.00009 -0.00014 2.00189 A61 2.04351 0.00000 0.00009 0.00000 0.00009 2.04360 A62 2.03381 0.00000 0.00005 -0.00004 0.00001 2.03382 A63 1.82650 0.00001 0.00001 0.00002 0.00003 1.82653 A64 2.31486 0.00000 0.00003 -0.00002 0.00001 2.31487 A65 2.14181 -0.00001 -0.00004 0.00000 -0.00005 2.14176 A66 1.91411 0.00001 0.00000 0.00003 0.00003 1.91414 A67 2.27017 -0.00001 -0.00002 -0.00003 -0.00005 2.27012 A68 2.09890 0.00000 0.00002 0.00001 0.00003 2.09893 A69 2.06613 0.00000 0.00000 -0.00001 -0.00001 2.06612 A70 2.13183 0.00001 0.00005 0.00004 0.00009 2.13192 A71 2.08508 -0.00001 -0.00005 -0.00004 -0.00008 2.08500 A72 2.04768 0.00000 0.00000 -0.00003 -0.00003 2.04765 A73 2.07567 0.00001 0.00001 0.00004 0.00005 2.07572 A74 2.15978 0.00000 -0.00001 -0.00001 -0.00002 2.15976 A75 2.02251 0.00000 0.00000 -0.00005 -0.00005 2.02246 D1 -0.77352 0.00000 0.00025 0.00031 0.00056 -0.77296 D2 3.10680 0.00001 0.00018 0.00039 0.00057 3.10737 D3 1.15077 0.00001 0.00024 0.00035 0.00059 1.15136 D4 1.53996 -0.00002 -0.00017 -0.00031 -0.00048 1.53948 D5 -2.34436 -0.00001 -0.00014 -0.00023 -0.00038 -2.34473 D6 -0.38987 -0.00001 -0.00015 -0.00022 -0.00037 -0.39024 D7 -2.51295 0.00001 0.00004 0.00036 0.00040 -2.51255 D8 -0.49595 0.00001 0.00020 0.00032 0.00052 -0.49543 D9 1.60971 0.00001 0.00008 0.00041 0.00049 1.61020 D10 1.63770 0.00000 0.00005 0.00035 0.00040 1.63810 D11 -2.62849 0.00000 0.00021 0.00031 0.00052 -2.62797 D12 -0.52283 0.00000 0.00010 0.00040 0.00050 -0.52233 D13 -0.46932 0.00000 0.00015 0.00030 0.00044 -0.46887 D14 1.54768 0.00000 0.00031 0.00026 0.00057 1.54824 D15 -2.62985 0.00000 0.00019 0.00035 0.00054 -2.62931 D16 -0.68471 -0.00001 -0.00026 -0.00039 -0.00064 -0.68536 D17 1.45644 -0.00001 -0.00037 -0.00039 -0.00076 1.45568 D18 -2.75367 -0.00001 -0.00036 -0.00040 -0.00076 -2.75443 D19 2.67415 0.00000 -0.00056 -0.00018 -0.00073 2.67342 D20 0.59319 0.00000 -0.00067 -0.00017 -0.00084 0.59235 D21 -1.44014 0.00000 -0.00065 -0.00021 -0.00086 -1.44100 D22 -2.89378 0.00000 0.00000 -0.00012 -0.00012 -2.89390 D23 1.22399 0.00000 -0.00013 -0.00017 -0.00030 1.22369 D24 -0.90046 0.00000 -0.00020 -0.00017 -0.00037 -0.90083 D25 -0.75645 0.00000 0.00016 -0.00011 0.00005 -0.75640 D26 -2.92187 0.00000 0.00003 -0.00016 -0.00013 -2.92200 D27 1.23687 0.00000 -0.00004 -0.00016 -0.00020 1.23667 D28 1.27547 0.00000 0.00015 -0.00015 0.00000 1.27547 D29 -0.88995 0.00000 0.00002 -0.00020 -0.00018 -0.89013 D30 -3.01439 0.00000 -0.00005 -0.00020 -0.00025 -3.01465 D31 -0.17706 0.00000 0.00092 0.00037 0.00129 -0.17577 D32 -2.32058 0.00001 0.00105 0.00047 0.00151 -2.31906 D33 1.95296 0.00001 0.00107 0.00041 0.00148 1.95444 D34 0.62662 0.00000 0.00035 0.00033 0.00068 0.62730 D35 2.74269 0.00000 0.00031 0.00032 0.00062 2.74331 D36 -1.40494 0.00000 0.00036 0.00037 0.00074 -1.40421 D37 2.74937 0.00000 0.00045 0.00040 0.00085 2.75022 D38 -1.41775 0.00000 0.00041 0.00039 0.00080 -1.41695 D39 0.71780 0.00000 0.00046 0.00045 0.00091 0.71872 D40 -1.35323 0.00000 0.00044 0.00038 0.00082 -1.35242 D41 0.76283 0.00000 0.00040 0.00037 0.00077 0.76360 D42 2.89839 0.00000 0.00045 0.00043 0.00088 2.89927 D43 -0.63674 0.00000 0.00013 0.00012 0.00025 -0.63648 D44 -2.63913 0.00000 0.00006 0.00011 0.00017 -2.63897 D45 1.47020 0.00000 0.00017 0.00013 0.00030 1.47049 D46 -0.30487 0.00000 -0.00078 -0.00043 -0.00121 -0.30608 D47 1.76896 0.00000 -0.00077 -0.00053 -0.00130 1.76766 D48 -2.41405 0.00000 -0.00084 -0.00042 -0.00126 -2.41532 D49 -2.45235 0.00000 -0.00069 -0.00041 -0.00111 -2.45346 D50 -0.37852 0.00000 -0.00068 -0.00051 -0.00119 -0.37971 D51 1.72165 0.00000 -0.00076 -0.00040 -0.00116 1.72049 D52 1.71109 0.00000 -0.00075 -0.00043 -0.00118 1.70991 D53 -2.49826 0.00000 -0.00074 -0.00053 -0.00127 -2.49953 D54 -0.39809 0.00000 -0.00082 -0.00042 -0.00123 -0.39932 D55 0.36280 0.00000 -0.00176 -0.00058 -0.00235 0.36045 D56 -2.76069 0.00000 -0.00094 -0.00028 -0.00123 -2.76192 D57 -1.70919 -0.00001 -0.00174 -0.00051 -0.00225 -1.71144 D58 1.45051 0.00000 -0.00092 -0.00021 -0.00114 1.44937 D59 2.41749 -0.00001 -0.00177 -0.00061 -0.00237 2.41512 D60 -0.70600 0.00000 -0.00095 -0.00031 -0.00125 -0.70725 D61 -3.12632 -0.00002 0.00072 -0.00013 0.00059 -3.12573 D62 0.00291 0.00001 0.00062 0.00032 0.00095 0.00385 D63 0.00011 -0.00002 0.00003 -0.00038 -0.00035 -0.00024 D64 3.12934 0.00000 -0.00006 0.00007 0.00001 3.12935 D65 3.12529 0.00000 -0.00062 -0.00011 -0.00073 3.12456 D66 -0.02330 0.00000 -0.00050 -0.00009 -0.00059 -0.02389 D67 -0.00135 0.00001 0.00005 0.00014 0.00019 -0.00116 D68 3.13325 0.00001 0.00017 0.00016 0.00033 3.13358 D69 0.00121 0.00003 -0.00010 0.00044 0.00034 0.00155 D70 -3.12737 0.00000 0.00000 -0.00004 -0.00004 -3.12740 D71 -0.00205 -0.00002 0.00013 -0.00033 -0.00020 -0.00224 D72 3.13909 -0.00001 0.00002 -0.00020 -0.00018 3.13891 D73 0.02545 0.00000 -0.00005 -0.00006 -0.00012 0.02534 D74 -3.12519 0.00000 -0.00004 -0.00009 -0.00012 -3.12531 D75 -3.11493 0.00000 -0.00007 -0.00005 -0.00012 -3.11505 D76 0.01761 0.00000 -0.00005 -0.00007 -0.00012 0.01748 D77 3.14111 0.00000 0.00015 -0.00015 0.00000 3.14111 D78 -0.02615 0.00000 0.00006 0.00014 0.00020 -0.02595 D79 -0.00173 0.00000 0.00017 -0.00017 0.00000 -0.00173 D80 3.11420 0.00000 0.00007 0.00012 0.00020 3.11440 D81 -0.02214 0.00000 0.00004 0.00005 0.00009 -0.02205 D82 3.10055 0.00000 0.00017 -0.00004 0.00013 3.10068 D83 3.12077 0.00000 0.00002 0.00006 0.00009 3.12085 D84 -0.03973 0.00000 0.00015 -0.00002 0.00013 -0.03960 D85 -0.00382 0.00000 0.00007 -0.00011 -0.00004 -0.00386 D86 -3.13654 0.00000 0.00005 -0.00008 -0.00004 -3.13658 D87 0.00020 0.00000 -0.00002 0.00005 0.00003 0.00023 D88 -3.13086 0.00000 -0.00002 0.00003 0.00001 -3.13085 D89 3.13299 0.00000 -0.00001 0.00003 0.00002 3.13300 D90 0.00193 0.00000 -0.00001 0.00000 0.00000 0.00192 D91 -2.93838 0.00000 -0.00014 0.00013 -0.00002 -2.93840 D92 -0.50361 0.00000 0.00008 0.00015 0.00024 -0.50337 D93 0.22763 0.00000 -0.00005 -0.00015 -0.00020 0.22743 D94 2.66240 0.00000 0.00017 -0.00012 0.00005 2.66245 D95 0.00499 0.00000 -0.00008 -0.00004 -0.00011 0.00487 D96 3.12182 0.00001 -0.00017 0.00024 0.00008 3.12189 D97 0.02143 -0.00001 0.00010 -0.00017 -0.00007 0.02136 D98 -3.13326 0.00002 -0.00021 0.00036 0.00014 -3.13311 D99 -0.02178 0.00001 -0.00009 0.00024 0.00015 -0.02163 D100 3.13318 -0.00002 0.00023 -0.00030 -0.00007 3.13311 D101 0.00213 0.00001 -0.00011 0.00011 0.00000 0.00212 D102 -3.13906 0.00000 -0.00002 0.00000 -0.00002 -3.13908 D103 -3.13335 0.00001 -0.00022 0.00009 -0.00013 -3.13348 D104 0.00865 0.00000 -0.00012 -0.00002 -0.00014 0.00851 D105 3.13637 0.00000 -0.00003 -0.00003 -0.00006 3.13632 D106 -0.01631 0.00000 -0.00003 0.00000 -0.00003 -0.01634 D107 -0.01327 0.00000 0.00011 0.00000 0.00011 -0.01316 D108 3.11724 0.00000 0.00011 0.00002 0.00013 3.11737 D109 -3.13175 -0.00001 0.00016 -0.00014 0.00002 -3.13173 D110 0.02822 -0.00001 0.00004 -0.00006 -0.00002 0.02820 D111 0.00934 0.00000 0.00004 0.00000 0.00004 0.00938 D112 -3.11387 0.00000 -0.00008 0.00008 0.00000 -3.11387 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007271 0.001800 NO RMS Displacement 0.001718 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.472411 0.000000 3 O 1.459860 2.604292 0.000000 4 C 2.628194 2.936572 3.817828 0.000000 5 C 2.847085 3.004720 4.202432 1.524489 0.000000 6 O 4.241686 4.391913 5.541367 2.479058 1.422915 7 C 2.592513 3.275240 3.653680 2.488051 1.518230 8 C 3.933844 4.335102 4.982367 3.710647 2.331950 9 C 4.787845 5.022178 5.995127 3.635285 2.292418 10 O 1.652205 2.518399 2.524005 1.402518 2.377217 11 N 5.800127 6.261053 6.859396 4.453273 3.401125 12 C 6.071497 6.705470 7.017112 4.426581 3.802026 13 N 7.253384 7.955931 8.105197 5.660088 5.078650 14 C 9.611168 10.131660 10.490688 8.529666 7.438885 15 C 8.972232 9.357559 9.916936 8.076980 6.821587 16 C 11.002350 11.529496 11.844735 9.965433 8.869068 17 N 11.849006 12.465373 12.635586 10.697818 9.728118 18 N 11.620014 12.063911 12.476101 10.740925 9.534013 19 C 10.997712 11.332928 11.895209 10.274025 8.959344 20 N 9.790778 10.077847 10.732286 9.093079 7.741404 21 C 6.990800 7.450784 7.989676 5.815931 4.693922 22 C 7.787648 8.398959 8.682755 6.426127 5.552388 23 C 9.070418 9.694999 9.916817 7.788405 6.885912 24 C 7.642652 7.976199 8.652563 6.743913 5.445308 25 O 1.672995 2.529591 2.543104 3.002714 2.413985 26 H 3.068990 2.905188 4.282737 1.082943 2.169484 27 H 3.506005 3.999221 4.512048 1.085089 2.148689 28 H 2.910576 2.549219 4.359023 2.152936 1.081497 29 H 3.027531 4.008447 3.817421 2.629118 2.126572 30 H 4.578584 5.173702 5.403898 4.561103 3.307914 31 H 4.028294 4.127141 5.120822 4.167149 2.715833 32 H 5.494541 5.483860 6.772890 4.375626 2.971927 33 H 5.518192 6.186672 6.447012 3.648763 3.356318 34 H 12.803433 13.395395 13.594180 11.664158 10.669114 35 H 11.724257 12.360354 12.524560 10.399994 9.535721 36 H 11.705815 11.978291 12.598360 11.103168 9.736604 37 H 9.746775 10.451002 10.526955 8.381175 7.618859 38 H 7.343393 7.531423 8.397307 6.658770 5.239591 6 7 8 9 10 6 O 0.000000 7 C 2.307408 0.000000 8 C 2.369668 1.522148 0.000000 9 C 1.395071 2.373574 1.544650 0.000000 10 O 3.575413 2.574950 4.065503 4.458520 0.000000 11 N 2.302899 3.274294 2.517585 1.460024 5.238096 12 C 2.755903 3.746100 3.478298 2.534919 5.184904 13 N 4.011315 4.907563 4.513633 3.632987 6.356065 14 C 6.332394 7.022957 5.879185 5.246635 9.203800 15 C 5.787689 6.404245 5.082967 4.552483 8.756204 16 C 7.761109 8.419712 7.243139 6.661381 10.623250 17 N 8.594319 9.286183 8.234616 7.605545 11.341551 18 N 8.469563 9.055485 7.755311 7.273790 11.389655 19 C 7.967052 8.481860 7.079021 6.692854 10.918325 20 N 6.784457 7.293087 5.861021 5.485265 9.747205 21 C 3.602368 4.406616 3.352192 2.528417 6.548446 22 C 4.428261 5.262054 4.469501 3.639035 7.129053 23 C 5.756324 6.524913 5.622583 4.878557 8.462219 24 C 4.446471 5.086047 3.748253 3.171338 7.445387 25 O 3.555021 1.380581 2.464889 3.637798 2.494728 26 H 3.028459 3.389405 4.491273 4.292745 2.052607 27 H 2.551315 2.965130 4.086304 3.753760 2.013817 28 H 2.052912 2.137658 2.647098 2.723929 2.898709 29 H 2.612257 1.089186 2.142827 2.729898 2.585603 30 H 3.233116 2.207140 1.082323 2.195947 4.751145 31 H 2.939594 2.138286 1.084185 2.173411 4.494979 32 H 2.038576 3.247265 2.193399 1.083356 5.294771 33 H 2.494472 3.492335 3.660603 2.802081 4.421775 34 H 9.522069 10.233708 9.139622 8.513278 12.320774 35 H 8.357160 9.184429 8.242643 7.495764 11.085374 36 H 8.792987 9.245618 7.795266 7.491622 11.731262 37 H 6.496127 7.263297 6.496897 5.748230 9.025965 38 H 4.383088 4.897241 3.430554 3.043365 7.341641 11 12 13 14 15 11 N 0.000000 12 C 1.366361 0.000000 13 N 2.233180 1.281363 0.000000 14 C 4.088231 4.440836 3.720861 0.000000 15 C 3.709056 4.479682 4.147574 1.413809 0.000000 16 C 5.524869 5.826704 4.992195 1.436786 2.405841 17 N 6.336883 6.371769 5.337145 2.436664 3.674625 18 N 6.309664 6.814024 6.110810 2.395919 2.734075 19 C 5.957609 6.711951 6.246278 2.673578 2.255725 20 N 4.878837 5.781593 5.513568 2.423433 1.368545 21 C 1.372098 2.188551 2.293298 2.748893 2.369138 22 C 2.209787 2.111092 1.385586 2.381217 2.782112 23 C 3.507300 3.450670 2.492811 1.408230 2.454549 24 C 2.511266 3.544501 3.596886 2.445425 1.403622 25 O 4.606286 5.087186 6.206788 8.164196 7.471326 26 H 5.215519 5.234816 6.470688 9.297496 8.797388 27 H 4.230471 3.887029 5.037608 8.216848 7.937131 28 H 4.063604 4.682409 5.949274 7.966456 7.191894 29 H 3.152792 3.254214 4.327531 6.808692 6.398239 30 H 2.602120 3.523680 4.328681 5.327403 4.575446 31 H 3.360804 4.456314 5.480770 6.438086 5.453527 32 H 2.045373 3.265743 4.211111 5.185291 4.305087 33 H 2.116096 1.068532 2.084978 5.503689 5.530201 34 H 7.278073 7.348345 6.317033 3.290373 4.390585 35 H 6.148927 5.997168 4.871403 2.649196 4.015706 36 H 6.879635 7.712237 7.299969 3.749506 3.232765 37 H 4.318296 3.963919 2.787088 2.178311 3.438032 38 H 2.897790 4.147222 4.451598 3.408809 2.139583 16 17 18 19 20 16 C 0.000000 17 N 1.365368 0.000000 18 N 1.300150 2.273989 0.000000 19 C 2.257561 3.501607 1.349317 0.000000 20 N 2.734816 4.098928 2.368354 1.283208 0.000000 21 C 4.181460 5.077958 4.937588 4.624834 3.614282 22 C 3.728070 4.283201 4.776650 4.861180 4.150576 23 C 2.512168 2.923535 3.694036 4.081245 3.708422 24 C 3.712805 4.874318 4.137343 3.533648 2.381384 25 O 9.521602 10.419726 10.079398 9.431272 8.239508 26 H 10.732278 11.486709 11.480363 10.972952 9.771791 27 H 9.639119 10.255620 10.516124 10.179386 9.059854 28 H 9.374431 10.327676 9.925947 9.227187 7.969138 29 H 8.196895 8.933616 8.952247 8.529538 7.415800 30 H 6.632413 7.610750 7.127915 6.491702 5.337091 31 H 7.746406 8.840314 8.104618 7.272909 6.017124 32 H 6.538053 7.585159 7.011049 6.307023 5.066455 33 H 6.879088 7.369596 7.881103 7.770754 6.813086 34 H 1.989445 0.996200 2.384843 3.726187 4.566944 35 H 2.034938 0.993673 3.130977 4.263634 4.679378 36 H 3.204026 4.320697 2.047689 1.076378 2.015733 37 H 2.797795 2.674941 4.089373 4.754383 4.595768 38 H 4.545304 5.791393 4.735152 3.862640 2.587299 21 22 23 24 25 21 C 0.000000 22 C 1.419547 0.000000 23 C 2.414056 1.364145 0.000000 24 C 1.370129 2.448400 2.847583 0.000000 25 O 5.645996 6.530194 7.742266 6.179523 0.000000 26 H 6.570606 7.224182 8.585881 7.444528 3.752693 27 H 5.592873 5.978700 7.332323 6.679434 3.723940 28 H 5.249732 6.270257 7.563632 5.789157 2.615538 29 H 4.290004 4.874649 6.137095 5.175399 2.029126 30 H 3.088293 4.121205 5.136862 3.381841 2.968186 31 H 4.039333 5.296740 6.371987 4.127200 2.617570 32 H 2.680982 3.953643 5.049268 2.932595 4.367657 33 H 3.200685 3.152831 4.463467 4.523987 4.791347 34 H 5.994042 5.256267 3.902220 5.675941 11.354437 35 H 4.996552 3.996604 2.666782 5.040839 10.377781 36 H 5.582389 5.914489 5.157275 4.394617 10.119861 37 H 3.386480 2.110544 1.073671 3.920756 8.482139 38 H 2.158960 3.438476 3.919969 1.072779 5.864782 26 27 28 29 30 26 H 0.000000 27 H 1.763964 0.000000 28 H 2.354298 3.001456 0.000000 29 H 3.683124 2.733737 3.020790 0.000000 30 H 5.434677 4.812721 3.712785 2.451734 0.000000 31 H 4.773316 4.745213 2.583279 3.024435 1.761266 32 H 4.848560 4.576767 3.061287 3.765209 2.806991 33 H 4.450574 2.957011 4.338363 2.897498 3.899300 34 H 12.438234 11.231097 11.237106 9.906917 8.508196 35 H 11.171213 9.872925 10.194987 8.764297 7.689320 36 H 11.775721 11.073240 9.921096 9.367536 7.211772 37 H 9.191867 7.815771 8.372224 6.754319 5.999165 38 H 7.291530 6.764324 5.393526 5.205143 3.174193 31 32 33 34 35 31 H 0.000000 32 H 2.360298 0.000000 33 H 4.650686 3.659202 0.000000 34 H 9.698316 8.430699 8.348183 0.000000 35 H 8.927830 7.537222 6.938676 1.676460 0.000000 36 H 7.871111 7.026452 8.761967 4.350589 5.151187 37 H 7.312823 5.999668 4.870229 3.636334 2.132223 38 H 3.532874 2.570333 5.012212 6.528440 6.034086 36 37 38 36 H 0.000000 37 H 5.810571 0.000000 38 H 4.529764 4.993104 0.000000 Framework group C1[X(C14H13N5O5P)] Deg. of freedom 108 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -5.201784 -0.516753 0.590069 2 8 0 -5.624390 -1.150753 -0.669869 3 8 0 -5.966390 -0.520168 1.833676 4 6 0 -4.010744 1.292017 -0.898950 5 6 0 -2.959493 0.193967 -1.013958 6 8 0 -1.699918 0.633447 -1.508949 7 6 0 -2.624870 -0.341239 0.366840 8 6 0 -1.350400 -1.112657 0.054471 9 6 0 -0.703260 -0.211674 -1.020416 10 8 0 -4.791213 1.044832 0.239833 11 7 0 0.376014 0.629983 -0.512037 12 6 0 0.301355 1.942312 -0.138994 13 7 0 1.406295 2.455551 0.257976 14 6 0 4.374862 0.212439 0.228580 15 6 0 3.721242 -0.949258 -0.242691 16 6 0 5.784424 0.065767 0.465175 17 7 0 6.529646 1.115104 0.920987 18 7 0 6.401317 -1.064533 0.285584 19 6 0 5.656001 -2.104668 -0.142530 20 7 0 4.403430 -2.122223 -0.420701 21 6 0 1.684390 0.257321 -0.333349 22 6 0 2.327151 1.425488 0.153843 23 6 0 3.660856 1.407707 0.439867 24 6 0 2.347391 -0.925599 -0.529271 25 8 0 -3.658121 -1.071234 0.919564 26 1 0 -4.631500 1.341413 -1.784945 27 1 0 -3.523778 2.251248 -0.756977 28 1 0 -3.326745 -0.612443 -1.634010 29 1 0 -2.382630 0.504342 1.009209 30 1 0 -0.696826 -1.272627 0.902218 31 1 0 -1.613294 -2.075094 -0.369863 32 1 0 -0.276990 -0.790408 -1.830985 33 1 0 -0.627558 2.466779 -0.200772 34 1 0 7.512849 0.961189 0.875855 35 1 0 6.240673 2.036494 0.686636 36 1 0 6.199717 -3.024612 -0.271621 37 1 0 4.128684 2.291007 0.831895 38 1 0 1.874075 -1.823684 -0.876068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7048200 0.0796535 0.0759774 Isotopes: P-31,O-16,O-16,C-12,C-12,O-16,C-12,C-12,C-12,O-16,N-14,C-12,N-14,C-12, C-12,C-12,N-14,N-14,C-12,N-14,C-12,C-12,C-12,C-12,O-16,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1 405 basis functions 776 primitive gaussians 94 alpha electrons 94 beta electrons nuclear repulsion energy 2340.1128817302 Hartrees. Initial guess read from the read-write file: of initial guess= 0.0000 SCF Done: E(UHF) = -1525.17105058 A.U. after 9 cycles Convg = 0.7082D-08 -V/T = 2.0014 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.000027327 RMS 0.000005288 Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Trust test= 1.17D+00 RLast= 7.57D-03 DXMaxT set to 2.25D-01 Eigenvalues --- 0.00169 0.00556 0.00825 0.01380 0.01533 Eigenvalues --- 0.01826 0.01898 0.01963 0.02020 0.02074 Eigenvalues --- 0.02128 0.02147 0.02164 0.02184 0.02272 Eigenvalues --- 0.02288 0.02335 0.02419 0.02579 0.02768 Eigenvalues --- 0.03099 0.03562 0.03972 0.04392 0.04864 Eigenvalues --- 0.04886 0.05013 0.05371 0.05493 0.05987 Eigenvalues --- 0.06062 0.06156 0.06466 0.06568 0.07324 Eigenvalues --- 0.07416 0.08234 0.08747 0.10798 0.11431 Eigenvalues --- 0.13791 0.15121 0.15610 0.15781 0.15997 Eigenvalues --- 0.15999 0.16001 0.16003 0.16024 0.16232 Eigenvalues --- 0.16266 0.16739 0.18378 0.19042 0.20584 Eigenvalues --- 0.21924 0.23111 0.23457 0.23953 0.24050 Eigenvalues --- 0.24491 0.24728 0.24999 0.25000 0.25003 Eigenvalues --- 0.25050 0.25252 0.27595 0.28899 0.29161 Eigenvalues --- 0.34892 0.35392 0.35497 0.35596 0.35621 Eigenvalues --- 0.35703 0.35784 0.35909 0.36445 0.36769 Eigenvalues --- 0.36786 0.36891 0.37392 0.37496 0.38106 Eigenvalues --- 0.39157 0.40110 0.40667 0.42102 0.42966 Eigenvalues --- 0.43695 0.44095 0.44651 0.47766 0.48362 Eigenvalues --- 0.48540 0.48855 0.49265 0.49553 0.50000 Eigenvalues --- 0.50582 0.51866 0.52485 0.65322 0.68200 Eigenvalues --- 0.68945 0.87573 0.917641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quartic linear search produced a step of 0.18306. Iteration 1 RMS(Cart)= 0.00022500 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78245 0.00003 -0.00001 0.00003 0.00002 2.78247 R2 2.75874 0.00001 -0.00001 0.00000 0.00000 2.75873 R3 3.12222 0.00000 0.00002 0.00001 0.00002 3.12224 R4 3.16150 -0.00001 0.00002 -0.00004 -0.00002 3.16148 R5 2.88087 0.00000 0.00002 0.00000 0.00003 2.88089 R6 2.65038 0.00003 -0.00001 0.00006 0.00004 2.65042 R7 2.04647 -0.00001 0.00000 -0.00002 -0.00002 2.04645 R8 2.05052 0.00000 0.00000 -0.00001 -0.00001 2.05051 R9 2.68892 0.00002 0.00000 0.00005 0.00005 2.68897 R10 2.86904 0.00000 0.00000 0.00001 0.00002 2.86906 R11 2.04373 -0.00001 0.00000 -0.00001 -0.00001 2.04372 R12 2.63630 0.00001 -0.00002 0.00003 0.00001 2.63631 R13 2.87644 -0.00001 0.00001 -0.00003 -0.00002 2.87642 R14 2.60892 0.00002 -0.00002 0.00003 0.00001 2.60893 R15 2.05826 -0.00001 0.00001 -0.00001 -0.00001 2.05826 R16 2.91897 0.00000 -0.00002 0.00000 -0.00002 2.91895 R17 2.04529 0.00000 0.00000 0.00000 0.00000 2.04529 R18 2.04881 0.00000 0.00000 0.00000 0.00000 2.04882 R19 2.75904 0.00000 0.00003 -0.00002 0.00002 2.75906 R20 2.04725 0.00000 0.00000 0.00000 0.00000 2.04724 R21 2.58205 0.00000 -0.00001 0.00000 -0.00001 2.58204 R22 2.59289 0.00001 -0.00001 0.00001 0.00001 2.59290 R23 2.42142 0.00001 0.00001 0.00001 0.00002 2.42144 R24 2.01923 0.00000 0.00000 0.00000 0.00000 2.01923 R25 2.61838 0.00000 -0.00001 0.00000 -0.00001 2.61837 R26 2.67171 0.00000 0.00000 0.00000 0.00000 2.67171 R27 2.71513 0.00000 0.00004 0.00001 0.00005 2.71518 R28 2.66117 -0.00001 -0.00003 -0.00002 -0.00005 2.66112 R29 2.58617 0.00002 0.00003 0.00004 0.00007 2.58625 R30 2.65246 -0.00001 -0.00003 -0.00002 -0.00005 2.65241 R31 2.58017 0.00000 0.00000 0.00000 -0.00001 2.58017 R32 2.45693 0.00001 -0.00004 0.00001 -0.00003 2.45690 R33 1.88255 0.00000 0.00000 0.00000 0.00000 1.88254 R34 1.87777 0.00000 0.00000 0.00000 0.00000 1.87777 R35 2.54984 0.00000 0.00004 0.00002 0.00006 2.54990 R36 2.42491 0.00000 -0.00003 -0.00001 -0.00004 2.42487 R37 2.03406 0.00000 0.00000 0.00001 0.00001 2.03407 R38 2.68255 -0.00001 -0.00002 -0.00004 -0.00006 2.68249 R39 2.58917 0.00001 0.00002 0.00002 0.00004 2.58921 R40 2.57786 0.00001 0.00002 0.00002 0.00005 2.57791 R41 2.02894 0.00000 0.00000 0.00000 0.00000 2.02895 R42 2.02726 0.00000 0.00000 0.00000 0.00000 2.02726 A1 2.18659 0.00000 0.00000 0.00000 0.00000 2.18659 A2 1.87224 0.00001 -0.00001 0.00003 0.00001 1.87226 A3 1.86570 -0.00001 0.00002 -0.00005 -0.00004 1.86566 A4 1.88909 0.00001 0.00001 0.00008 0.00009 1.88918 A5 1.89095 -0.00001 0.00000 -0.00004 -0.00004 1.89092 A6 1.69684 0.00001 -0.00003 -0.00001 -0.00004 1.69680 A7 1.89446 0.00000 0.00000 -0.00002 -0.00002 1.89444 A8 1.94594 0.00000 -0.00002 -0.00001 -0.00003 1.94591 A9 1.91467 0.00000 0.00002 0.00001 0.00003 1.91470 A10 1.93195 0.00000 0.00001 -0.00005 -0.00003 1.93191 A11 1.87476 0.00000 0.00000 0.00002 0.00002 1.87477 A12 1.90072 0.00000 0.00000 0.00004 0.00004 1.90076 A13 1.99786 0.00000 0.00002 0.00000 0.00002 1.99788 A14 1.91483 0.00000 0.00000 0.00001 0.00001 1.91484 A15 1.92427 0.00000 -0.00002 0.00002 0.00000 1.92427 A16 1.80304 0.00000 0.00001 -0.00004 -0.00004 1.80300 A17 1.90864 0.00000 -0.00001 -0.00002 -0.00003 1.90860 A18 1.91072 0.00000 0.00001 0.00003 0.00004 1.91077 A19 1.90020 0.00000 0.00003 -0.00001 0.00001 1.90022 A20 1.74828 0.00000 -0.00001 0.00002 0.00001 1.74829 A21 1.96661 0.00000 0.00002 0.00004 0.00006 1.96667 A22 1.88781 0.00000 -0.00001 -0.00005 -0.00006 1.88775 A23 2.02731 0.00000 0.00003 0.00001 0.00003 2.02735 A24 1.90526 0.00000 -0.00003 0.00001 -0.00002 1.90524 A25 1.91860 0.00000 0.00000 -0.00003 -0.00003 1.91857 A26 1.77009 0.00001 -0.00003 0.00000 -0.00003 1.77007 A27 2.00399 0.00000 -0.00001 0.00004 0.00003 2.00402 A28 1.90411 0.00000 0.00002 -0.00003 -0.00001 1.90410 A29 1.95873 0.00000 0.00001 0.00001 0.00002 1.95876 A30 1.92519 0.00000 0.00000 -0.00002 -0.00002 1.92517 A31 1.89840 0.00000 0.00001 -0.00001 0.00000 1.89840 A32 1.87311 0.00000 0.00000 0.00000 0.00000 1.87311 A33 1.87635 0.00000 0.00000 0.00005 0.00005 1.87641 A34 1.92059 0.00000 -0.00001 0.00001 0.00000 1.92060 A35 1.98629 0.00000 -0.00004 0.00002 -0.00001 1.98628 A36 1.95401 0.00000 0.00003 -0.00002 0.00001 1.95403 A37 1.85211 -0.00001 0.00001 -0.00006 -0.00006 1.85205 A38 2.06801 -0.00001 -0.00005 -0.00013 -0.00017 2.06784 A39 2.22477 0.00000 0.00002 -0.00003 -0.00001 2.22476 A40 2.20640 0.00000 -0.00002 0.00002 0.00000 2.20640 A41 1.85189 0.00000 -0.00001 0.00001 0.00001 1.85190 A42 2.00663 -0.00001 0.00000 -0.00003 -0.00003 2.00660 A43 2.09802 0.00001 0.00000 0.00003 0.00003 2.09805 A44 2.17847 0.00000 0.00000 0.00001 0.00001 2.17847 A45 1.82559 0.00000 -0.00001 0.00002 0.00001 1.82560 A46 2.00927 0.00000 0.00000 0.00000 0.00000 2.00927 A47 2.10951 0.00000 -0.00001 0.00001 0.00000 2.10951 A48 2.16440 0.00000 0.00001 -0.00001 0.00000 2.16441 A49 2.11432 0.00000 -0.00001 -0.00001 -0.00002 2.11431 A50 2.10216 0.00000 0.00002 -0.00001 0.00000 2.10217 A51 2.06666 0.00000 -0.00001 0.00002 0.00001 2.06667 A52 2.10828 -0.00001 -0.00002 -0.00004 -0.00005 2.10823 A53 2.13115 0.00000 0.00001 0.00000 0.00000 2.13116 A54 2.04348 0.00001 0.00001 0.00004 0.00005 2.04353 A55 1.98758 0.00000 0.00001 0.00000 0.00001 1.98758 A56 2.06595 0.00000 0.00001 -0.00001 0.00000 2.06596 A57 2.00380 0.00000 0.00001 -0.00001 0.00000 2.00380 A58 2.03969 0.00001 -0.00001 0.00002 0.00002 2.03970 A59 2.23763 -0.00001 0.00001 -0.00003 -0.00002 2.23761 A60 2.00189 0.00000 -0.00003 0.00001 -0.00001 2.00187 A61 2.04360 0.00000 0.00002 0.00002 0.00004 2.04364 A62 2.03382 0.00000 0.00000 0.00002 0.00002 2.03384 A63 1.82653 0.00000 0.00001 0.00000 0.00001 1.82654 A64 2.31487 0.00000 0.00000 -0.00001 0.00000 2.31487 A65 2.14176 0.00000 -0.00001 0.00000 0.00000 2.14176 A66 1.91414 0.00000 0.00000 0.00000 0.00000 1.91414 A67 2.27012 0.00000 -0.00001 0.00001 0.00000 2.27012 A68 2.09893 0.00000 0.00000 -0.00001 0.00000 2.09893 A69 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 A70 2.13192 0.00000 0.00002 0.00001 0.00003 2.13195 A71 2.08500 0.00000 -0.00002 -0.00001 -0.00003 2.08497 A72 2.04765 0.00000 -0.00001 0.00000 0.00000 2.04765 A73 2.07572 0.00000 0.00001 0.00001 0.00001 2.07573 A74 2.15976 0.00000 0.00000 -0.00001 -0.00001 2.15975 A75 2.02246 0.00000 -0.00001 -0.00006 -0.00007 2.02240 D1 -0.77296 0.00001 0.00010 0.00030 0.00040 -0.77256 D2 3.10737 0.00000 0.00010 0.00022 0.00032 3.10770 D3 1.15136 0.00001 0.00011 0.00024 0.00035 1.15171 D4 1.53948 0.00000 -0.00009 -0.00017 -0.00026 1.53922 D5 -2.34473 -0.00002 -0.00007 -0.00025 -0.00032 -2.34506 D6 -0.39024 -0.00001 -0.00007 -0.00018 -0.00025 -0.39050 D7 -2.51255 0.00000 0.00007 0.00020 0.00027 -2.51228 D8 -0.49543 0.00000 0.00009 0.00015 0.00024 -0.49519 D9 1.61020 0.00000 0.00009 0.00021 0.00030 1.61051 D10 1.63810 0.00000 0.00007 0.00027 0.00035 1.63844 D11 -2.62797 0.00000 0.00010 0.00022 0.00032 -2.62765 D12 -0.52233 0.00000 0.00009 0.00029 0.00038 -0.52196 D13 -0.46887 0.00000 0.00008 0.00022 0.00030 -0.46858 D14 1.54824 0.00000 0.00010 0.00017 0.00027 1.54851 D15 -2.62931 0.00000 0.00010 0.00023 0.00033 -2.62898 D16 -0.68536 0.00000 -0.00012 -0.00020 -0.00032 -0.68568 D17 1.45568 0.00000 -0.00014 -0.00026 -0.00040 1.45528 D18 -2.75443 0.00000 -0.00014 -0.00022 -0.00036 -2.75479 D19 2.67342 0.00000 -0.00013 0.00005 -0.00008 2.67334 D20 0.59235 0.00000 -0.00015 0.00008 -0.00008 0.59227 D21 -1.44100 0.00000 -0.00016 0.00007 -0.00009 -1.44109 D22 -2.89390 0.00000 -0.00002 -0.00002 -0.00004 -2.89394 D23 1.22369 0.00000 -0.00005 -0.00006 -0.00012 1.22357 D24 -0.90083 0.00000 -0.00007 -0.00001 -0.00008 -0.90090 D25 -0.75640 0.00000 0.00001 -0.00004 -0.00003 -0.75643 D26 -2.92200 0.00000 -0.00002 -0.00009 -0.00011 -2.92211 D27 1.23667 0.00000 -0.00004 -0.00003 -0.00007 1.23660 D28 1.27547 0.00000 0.00000 -0.00007 -0.00007 1.27539 D29 -0.89013 0.00000 -0.00003 -0.00012 -0.00015 -0.89028 D30 -3.01465 0.00000 -0.00005 -0.00007 -0.00011 -3.01476 D31 -0.17577 0.00000 0.00024 -0.00010 0.00014 -0.17563 D32 -2.31906 0.00000 0.00028 -0.00015 0.00012 -2.31894 D33 1.95444 0.00000 0.00027 -0.00011 0.00016 1.95460 D34 0.62730 0.00000 0.00012 0.00000 0.00012 0.62742 D35 2.74331 0.00000 0.00011 0.00004 0.00015 2.74346 D36 -1.40421 0.00000 0.00013 0.00003 0.00016 -1.40404 D37 2.75022 0.00000 0.00016 0.00007 0.00022 2.75044 D38 -1.41695 0.00000 0.00015 0.00011 0.00025 -1.41670 D39 0.71872 0.00000 0.00017 0.00010 0.00027 0.71898 D40 -1.35242 0.00000 0.00015 0.00004 0.00019 -1.35223 D41 0.76360 0.00000 0.00014 0.00008 0.00022 0.76382 D42 2.89927 0.00000 0.00016 0.00007 0.00023 2.89950 D43 -0.63648 0.00000 0.00005 0.00010 0.00015 -0.63634 D44 -2.63897 0.00000 0.00003 0.00004 0.00007 -2.63890 D45 1.47049 0.00000 0.00005 0.00004 0.00009 1.47059 D46 -0.30608 0.00000 -0.00022 0.00007 -0.00016 -0.30624 D47 1.76766 0.00000 -0.00024 0.00014 -0.00009 1.76757 D48 -2.41532 0.00000 -0.00023 0.00006 -0.00017 -2.41548 D49 -2.45346 0.00000 -0.00020 0.00001 -0.00019 -2.45365 D50 -0.37971 0.00000 -0.00022 0.00009 -0.00013 -0.37984 D51 1.72049 0.00000 -0.00021 0.00001 -0.00020 1.72029 D52 1.70991 0.00000 -0.00022 0.00003 -0.00019 1.70972 D53 -2.49953 0.00000 -0.00023 0.00010 -0.00013 -2.49966 D54 -0.39932 0.00000 -0.00023 0.00002 -0.00020 -0.39952 D55 0.36045 0.00000 -0.00043 0.00024 -0.00019 0.36026 D56 -2.76192 0.00000 -0.00022 0.00013 -0.00010 -2.76201 D57 -1.71144 0.00000 -0.00041 0.00019 -0.00022 -1.71166 D58 1.44937 0.00000 -0.00021 0.00008 -0.00013 1.44925 D59 2.41512 0.00000 -0.00043 0.00025 -0.00019 2.41493 D60 -0.70725 0.00000 -0.00023 0.00013 -0.00009 -0.70735 D61 -3.12573 -0.00001 0.00011 -0.00026 -0.00015 -3.12588 D62 0.00385 0.00000 0.00017 -0.00009 0.00009 0.00394 D63 -0.00024 -0.00001 -0.00006 -0.00017 -0.00023 -0.00047 D64 3.12935 0.00000 0.00000 0.00001 0.00001 3.12936 D65 3.12456 0.00000 -0.00013 0.00020 0.00007 3.12462 D66 -0.02389 0.00000 -0.00011 0.00012 0.00001 -0.02388 D67 -0.00116 0.00001 0.00003 0.00011 0.00015 -0.00101 D68 3.13358 0.00000 0.00006 0.00002 0.00008 3.13366 D69 0.00155 0.00001 0.00006 0.00014 0.00020 0.00175 D70 -3.12740 0.00000 -0.00001 -0.00004 -0.00005 -3.12746 D71 -0.00224 -0.00001 -0.00004 -0.00006 -0.00009 -0.00234 D72 3.13891 -0.00001 -0.00003 -0.00005 -0.00008 3.13883 D73 0.02534 0.00000 -0.00002 0.00005 0.00003 0.02537 D74 -3.12531 0.00000 -0.00002 0.00004 0.00002 -3.12529 D75 -3.11505 0.00000 -0.00002 0.00007 0.00005 -3.11500 D76 0.01748 0.00000 -0.00002 0.00007 0.00005 0.01753 D77 3.14111 0.00000 0.00000 0.00011 0.00011 3.14122 D78 -0.02595 0.00000 0.00004 -0.00012 -0.00008 -0.02603 D79 -0.00173 0.00000 0.00000 0.00008 0.00008 -0.00164 D80 3.11440 0.00000 0.00004 -0.00014 -0.00010 3.11429 D81 -0.02205 0.00000 0.00002 -0.00007 -0.00006 -0.02211 D82 3.10068 0.00000 0.00002 -0.00007 -0.00004 3.10064 D83 3.12085 0.00000 0.00002 -0.00005 -0.00003 3.12082 D84 -0.03960 0.00000 0.00002 -0.00004 -0.00002 -0.03961 D85 -0.00386 0.00000 -0.00001 -0.00001 -0.00002 -0.00388 D86 -3.13658 0.00000 -0.00001 0.00000 -0.00001 -3.13659 D87 0.00023 0.00000 0.00000 -0.00001 -0.00001 0.00022 D88 -3.13085 0.00000 0.00000 0.00001 0.00001 -3.13084 D89 3.13300 0.00000 0.00000 -0.00002 -0.00002 3.13299 D90 0.00192 0.00000 0.00000 0.00000 0.00000 0.00193 D91 -2.93840 0.00000 0.00000 -0.00007 -0.00007 -2.93847 D92 -0.50337 0.00000 0.00004 -0.00010 -0.00005 -0.50342 D93 0.22743 0.00000 -0.00004 0.00014 0.00011 0.22753 D94 2.66245 0.00000 0.00001 0.00012 0.00013 2.66258 D95 0.00487 0.00000 -0.00002 0.00013 0.00011 0.00498 D96 3.12189 0.00000 0.00001 -0.00009 -0.00007 3.12182 D97 0.02136 -0.00001 -0.00001 -0.00009 -0.00010 0.02126 D98 -3.13311 0.00001 0.00003 0.00009 0.00011 -3.13300 D99 -0.02163 0.00000 0.00003 0.00003 0.00006 -0.02158 D100 3.13311 -0.00001 -0.00001 -0.00015 -0.00016 3.13294 D101 0.00212 0.00000 0.00000 -0.00004 -0.00004 0.00209 D102 -3.13908 0.00000 0.00000 -0.00004 -0.00005 -3.13913 D103 -3.13348 0.00000 -0.00002 0.00004 0.00002 -3.13346 D104 0.00851 0.00000 -0.00003 0.00003 0.00001 0.00851 D105 3.13632 0.00000 -0.00001 0.00006 0.00005 3.13637 D106 -0.01634 0.00000 -0.00001 0.00004 0.00003 -0.01631 D107 -0.01316 0.00000 0.00002 -0.00004 -0.00002 -0.01318 D108 3.11737 0.00000 0.00002 -0.00006 -0.00004 3.11733 D109 -3.13173 0.00000 0.00000 0.00001 0.00002 -3.13171 D110 0.02820 0.00000 0.00000 0.00001 0.00000 0.02820 D111 0.00938 0.00000 0.00001 0.00002 0.00003 0.00941 D112 -3.11387 0.00000 0.00000 0.00002 0.00002 -3.11385 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001058 0.001800 YES RMS Displacement 0.000225 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.4724 -DE/DX = 0. ! ! R2 R(1,3) 1.4599 -DE/DX = 0. ! ! R3 R(1,10) 1.6522 -DE/DX = 0. ! ! R4 R(1,25) 1.673 -DE/DX = 0. ! ! R5 R(4,5) 1.5245 -DE/DX = 0. ! ! R6 R(4,10) 1.4025 -DE/DX = 0. ! ! R7 R(4,26) 1.0829 -DE/DX = 0. ! ! R8 R(4,27) 1.0851 -DE/DX = 0. ! ! R9 R(5,6) 1.4229 -DE/DX = 0. ! ! R10 R(5,7) 1.5182 -DE/DX = 0. ! ! R11 R(5,28) 1.0815 -DE/DX = 0. ! ! R12 R(6,9) 1.3951 -DE/DX = 0. ! ! R13 R(7,8) 1.5221 -DE/DX = 0. ! ! R14 R(7,25) 1.3806 -DE/DX = 0. ! ! R15 R(7,29) 1.0892 -DE/DX = 0. ! ! R16 R(8,9) 1.5447 -DE/DX = 0. ! ! R17 R(8,30) 1.0823 -DE/DX = 0. ! ! R18 R(8,31) 1.0842 -DE/DX = 0. ! ! R19 R(9,11) 1.46 -DE/DX = 0. ! ! R20 R(9,32) 1.0834 -DE/DX = 0. ! ! R21 R(11,12) 1.3664 -DE/DX = 0. ! ! R22 R(11,21) 1.3721 -DE/DX = 0. ! ! R23 R(12,13) 1.2814 -DE/DX = 0. ! ! R24 R(12,33) 1.0685 -DE/DX = 0. ! ! R25 R(13,22) 1.3856 -DE/DX = 0. ! ! R26 R(14,15) 1.4138 -DE/DX = 0. ! ! R27 R(14,16) 1.4368 -DE/DX = 0. ! ! R28 R(14,23) 1.4082 -DE/DX = 0. ! ! R29 R(15,20) 1.3685 -DE/DX = 0. ! ! R30 R(15,24) 1.4036 -DE/DX = 0. ! ! R31 R(16,17) 1.3654 -DE/DX = 0. ! ! R32 R(16,18) 1.3001 -DE/DX = 0. ! ! R33 R(17,34) 0.9962 -DE/DX = 0. ! ! R34 R(17,35) 0.9937 -DE/DX = 0. ! ! R35 R(18,19) 1.3493 -DE/DX = 0. ! ! R36 R(19,20) 1.2832 -DE/DX = 0. ! ! R37 R(19,36) 1.0764 -DE/DX = 0. ! ! R38 R(21,22) 1.4195 -DE/DX = 0. ! ! R39 R(21,24) 1.3701 -DE/DX = 0. ! ! R40 R(22,23) 1.3641 -DE/DX = 0. ! ! R41 R(23,37) 1.0737 -DE/DX = 0. ! ! R42 R(24,38) 1.0728 -DE/DX = 0. ! ! A1 A(2,1,3) 125.2825 -DE/DX = 0. ! ! A2 A(2,1,10) 107.2716 -DE/DX = 0. ! ! A3 A(2,1,25) 106.8967 -DE/DX = 0. ! ! A4 A(3,1,10) 108.2367 -DE/DX = 0. ! ! A5 A(3,1,25) 108.3436 -DE/DX = 0. ! ! A6 A(10,1,25) 97.2219 -DE/DX = 0. ! ! A7 A(5,4,10) 108.5446 -DE/DX = 0. ! ! A8 A(5,4,26) 111.4942 -DE/DX = 0. ! ! A9 A(5,4,27) 109.7023 -DE/DX = 0. ! ! A10 A(10,4,26) 110.6924 -DE/DX = 0. ! ! A11 A(10,4,27) 107.4156 -DE/DX = 0. ! ! A12 A(26,4,27) 108.9031 -DE/DX = 0. ! ! A13 A(4,5,6) 114.4688 -DE/DX = 0. ! ! A14 A(4,5,7) 109.7115 -DE/DX = 0. ! ! A15 A(4,5,28) 110.2523 -DE/DX = 0. ! ! A16 A(6,5,7) 103.3063 -DE/DX = 0. ! ! A17 A(6,5,28) 109.3568 -DE/DX = 0. ! ! A18 A(7,5,28) 109.4765 -DE/DX = 0. ! ! A19 A(5,6,9) 108.8736 -DE/DX = 0. ! ! A20 A(5,7,8) 100.1693 -DE/DX = 0. ! ! A21 A(5,7,25) 112.6785 -DE/DX = 0. ! ! A22 A(5,7,29) 108.1633 -DE/DX = 0. ! ! A23 A(8,7,25) 116.1565 -DE/DX = 0. ! ! A24 A(8,7,29) 109.1633 -DE/DX = 0. ! ! A25 A(25,7,29) 109.9275 -DE/DX = 0. ! ! A26 A(7,8,9) 101.4189 -DE/DX = 0. ! ! A27 A(7,8,30) 114.8201 -DE/DX = 0. ! ! A28 A(7,8,31) 109.0976 -DE/DX = 0. ! ! A29 A(9,8,30) 112.227 -DE/DX = 0. ! ! A30 A(9,8,31) 110.3054 -DE/DX = 0. ! ! A31 A(30,8,31) 108.7706 -DE/DX = 0. ! ! A32 A(6,9,8) 107.3214 -DE/DX = 0. ! ! A33 A(6,9,11) 107.507 -DE/DX = 0. ! ! A34 A(6,9,32) 110.042 -DE/DX = 0. ! ! A35 A(8,9,11) 113.8062 -DE/DX = 0. ! ! A36 A(8,9,32) 111.9567 -DE/DX = 0. ! ! A37 A(11,9,32) 106.1179 -DE/DX = 0. ! ! A38 A(1,10,4) 118.4883 -DE/DX = 0. ! ! A39 A(9,11,12) 127.47 -DE/DX = 0. ! ! A40 A(9,11,21) 126.4174 -DE/DX = 0. ! ! A41 A(12,11,21) 106.1056 -DE/DX = 0. ! ! A42 A(11,12,13) 114.9715 -DE/DX = 0. ! ! A43 A(11,12,33) 120.2077 -DE/DX = 0. ! ! A44 A(13,12,33) 124.8169 -DE/DX = 0. ! ! A45 A(12,13,22) 104.5984 -DE/DX = 0. ! ! A46 A(15,14,16) 115.1229 -DE/DX = 0. ! ! A47 A(15,14,23) 120.8658 -DE/DX = 0. ! ! A48 A(16,14,23) 124.0113 -DE/DX = 0. ! ! A49 A(14,15,20) 121.1418 -DE/DX = 0. ! ! A50 A(14,15,24) 120.4451 -DE/DX = 0. ! ! A51 A(20,15,24) 118.4111 -DE/DX = 0. ! ! A52 A(14,16,17) 120.7958 -DE/DX = 0. ! ! A53 A(14,16,18) 122.1061 -DE/DX = 0. ! ! A54 A(17,16,18) 117.0829 -DE/DX = 0. ! ! A55 A(16,17,34) 113.8797 -DE/DX = 0. ! ! A56 A(16,17,35) 118.3705 -DE/DX = 0. ! ! A57 A(34,17,35) 114.8092 -DE/DX = 0. ! ! A58 A(16,18,19) 116.8654 -DE/DX = 0. ! ! A59 A(18,19,20) 128.2069 -DE/DX = 0. ! ! A60 A(18,19,36) 114.6996 -DE/DX = 0. ! ! A61 A(20,19,36) 117.0896 -DE/DX = 0. ! ! A62 A(15,20,19) 116.5292 -DE/DX = 0. ! ! A63 A(11,21,22) 104.6525 -DE/DX = 0. ! ! A64 A(11,21,24) 132.6323 -DE/DX = 0. ! ! A65 A(22,21,24) 122.7141 -DE/DX = 0. ! ! A66 A(13,22,21) 109.672 -DE/DX = 0. ! ! A67 A(13,22,23) 130.0682 -DE/DX = 0. ! ! A68 A(21,22,23) 120.2598 -DE/DX = 0. ! ! A69 A(14,23,22) 118.3798 -DE/DX = 0. ! ! A70 A(14,23,37) 122.15 -DE/DX = 0. ! ! A71 A(22,23,37) 119.4615 -DE/DX = 0. ! ! A72 A(15,24,21) 117.322 -DE/DX = 0. ! ! A73 A(15,24,38) 118.9299 -DE/DX = 0. ! ! A74 A(21,24,38) 123.7452 -DE/DX = 0. ! ! A75 A(1,25,7) 115.8785 -DE/DX = 0. ! ! D1 D(2,1,10,4) -44.2873 -DE/DX = 0. ! ! D2 D(3,1,10,4) 178.0394 -DE/DX = 0. ! ! D3 D(25,1,10,4) 65.9681 -DE/DX = 0. ! ! D4 D(2,1,25,7) 88.2056 -DE/DX = 0. ! ! D5 D(3,1,25,7) -134.3433 -DE/DX = 0. ! ! D6 D(10,1,25,7) -22.3594 -DE/DX = 0. ! ! D7 D(10,4,5,6) -143.9585 -DE/DX = 0. ! ! D8 D(10,4,5,7) -28.3862 -DE/DX = 0. ! ! D9 D(10,4,5,28) 92.2579 -DE/DX = 0. ! ! D10 D(26,4,5,6) 93.856 -DE/DX = 0. ! ! D11 D(26,4,5,7) -150.5717 -DE/DX = 0. ! ! D12 D(26,4,5,28) -29.9276 -DE/DX = 0. ! ! D13 D(27,4,5,6) -26.8645 -DE/DX = 0. ! ! D14 D(27,4,5,7) 88.7078 -DE/DX = 0. ! ! D15 D(27,4,5,28) -150.6481 -DE/DX = 0. ! ! D16 D(5,4,10,1) -39.2681 -DE/DX = 0. ! ! D17 D(26,4,10,1) 83.4042 -DE/DX = 0. ! ! D18 D(27,4,10,1) -157.817 -DE/DX = 0. ! ! D19 D(4,5,6,9) 153.1756 -DE/DX = 0. ! ! D20 D(7,5,6,9) 33.9391 -DE/DX = 0. ! ! D21 D(28,5,6,9) -82.5631 -DE/DX = 0. ! ! D22 D(4,5,7,8) -165.8082 -DE/DX = 0. ! ! D23 D(4,5,7,25) 70.1122 -DE/DX = 0. ! ! D24 D(4,5,7,29) -51.6136 -DE/DX = 0. ! ! D25 D(6,5,7,8) -43.3385 -DE/DX = 0. ! ! D26 D(6,5,7,25) -167.4181 -DE/DX = 0. ! ! D27 D(6,5,7,29) 70.8561 -DE/DX = 0. ! ! D28 D(28,5,7,8) 73.0789 -DE/DX = 0. ! ! D29 D(28,5,7,25) -51.0007 -DE/DX = 0. ! ! D30 D(28,5,7,29) -172.7264 -DE/DX = 0. ! ! D31 D(5,6,9,8) -10.0709 -DE/DX = 0. ! ! D32 D(5,6,9,11) -132.8724 -DE/DX = 0. ! ! D33 D(5,6,9,32) 111.9811 -DE/DX = 0. ! ! D34 D(5,7,8,9) 35.9415 -DE/DX = 0. ! ! D35 D(5,7,8,30) 157.1802 -DE/DX = 0. ! ! D36 D(5,7,8,31) -80.4551 -DE/DX = 0. ! ! D37 D(25,7,8,9) 157.576 -DE/DX = 0. ! ! D38 D(25,7,8,30) -81.1853 -DE/DX = 0. ! ! D39 D(25,7,8,31) 41.1793 -DE/DX = 0. ! ! D40 D(29,7,8,9) -77.4877 -DE/DX = 0. ! ! D41 D(29,7,8,30) 43.751 -DE/DX = 0. ! ! D42 D(29,7,8,31) 166.1157 -DE/DX = 0. ! ! D43 D(5,7,25,1) -36.4679 -DE/DX = 0. ! ! D44 D(8,7,25,1) -151.2018 -DE/DX = 0. ! ! D45 D(29,7,25,1) 84.2531 -DE/DX = 0. ! ! D46 D(7,8,9,6) -17.5372 -DE/DX = 0. ! ! D47 D(7,8,9,11) 101.2797 -DE/DX = 0. ! ! D48 D(7,8,9,32) -138.3874 -DE/DX = 0. ! ! D49 D(30,8,9,6) -140.5729 -DE/DX = 0. ! ! D50 D(30,8,9,11) -21.756 -DE/DX = 0. ! ! D51 D(30,8,9,32) 98.5769 -DE/DX = 0. ! ! D52 D(31,8,9,6) 97.9708 -DE/DX = 0. ! ! D53 D(31,8,9,11) -143.2123 -DE/DX = 0. ! ! D54 D(31,8,9,32) -22.8794 -DE/DX = 0. ! ! D55 D(6,9,11,12) 20.6524 -DE/DX = 0. ! ! D56 D(6,9,11,21) -158.2462 -DE/DX = 0. ! ! D57 D(8,9,11,12) -98.0583 -DE/DX = 0. ! ! D58 D(8,9,11,21) 83.0431 -DE/DX = 0. ! ! D59 D(32,9,11,12) 138.3762 -DE/DX = 0. ! ! D60 D(32,9,11,21) -40.5225 -DE/DX = 0. ! ! D61 D(9,11,12,13) -179.0912 -DE/DX = 0. ! ! D62 D(9,11,12,33) 0.2208 -DE/DX = 0. ! ! D63 D(21,11,12,13) -0.0136 -DE/DX = 0. ! ! D64 D(21,11,12,33) 179.2983 -DE/DX = 0. ! ! D65 D(9,11,21,22) 179.0239 -DE/DX = 0. ! ! D66 D(9,11,21,24) -1.3689 -DE/DX = 0. ! ! D67 D(12,11,21,22) -0.0663 -DE/DX = 0. ! ! D68 D(12,11,21,24) 179.5409 -DE/DX = 0. ! ! D69 D(11,12,13,22) 0.0887 -DE/DX = 0. ! ! D70 D(33,12,13,22) -179.187 -DE/DX = 0. ! ! D71 D(12,13,22,21) -0.1286 -DE/DX = 0. ! ! D72 D(12,13,22,23) 179.8463 -DE/DX = 0. ! ! D73 D(16,14,15,20) 1.4518 -DE/DX = 0. ! ! D74 D(16,14,15,24) -179.0672 -DE/DX = 0. ! ! D75 D(23,14,15,20) -178.4792 -DE/DX = 0. ! ! D76 D(23,14,15,24) 1.0018 -DE/DX = 0. ! ! D77 D(15,14,16,17) 179.9724 -DE/DX = 0. ! ! D78 D(15,14,16,18) -1.4869 -DE/DX = 0. ! ! D79 D(23,14,16,17) -0.0991 -DE/DX = 0. ! ! D80 D(23,14,16,18) 178.4417 -DE/DX = 0. ! ! D81 D(15,14,23,22) -1.2636 -DE/DX = 0. ! ! D82 D(15,14,23,37) 177.6559 -DE/DX = 0. ! ! D83 D(16,14,23,22) 178.8118 -DE/DX = 0. ! ! D84 D(16,14,23,37) -2.2688 -DE/DX = 0. ! ! D85 D(14,15,20,19) -0.2213 -DE/DX = 0. ! ! D86 D(24,15,20,19) -179.7127 -DE/DX = 0. ! ! D87 D(14,15,24,21) 0.0129 -DE/DX = 0. ! ! D88 D(14,15,24,38) -179.3848 -DE/DX = 0. ! ! D89 D(20,15,24,21) 179.5079 -DE/DX = 0. ! ! D90 D(20,15,24,38) 0.1102 -DE/DX = 0. ! ! D91 D(14,16,17,34) -168.3578 -DE/DX = 0. ! ! D92 D(14,16,17,35) -28.8409 -DE/DX = 0. ! ! D93 D(18,16,17,34) 13.0305 -DE/DX = 0. ! ! D94 D(18,16,17,35) 152.5474 -DE/DX = 0. ! ! D95 D(14,16,18,19) 0.2792 -DE/DX = 0. ! ! D96 D(17,16,18,19) 178.8714 -DE/DX = 0. ! ! D97 D(16,18,19,20) 1.224 -DE/DX = 0. ! ! D98 D(16,18,19,36) -179.5142 -DE/DX = 0. ! ! D99 D(18,19,20,15) -1.2395 -DE/DX = 0. ! ! D100 D(36,19,20,15) 179.5138 -DE/DX = 0. ! ! D101 D(11,21,22,13) 0.1216 -DE/DX = 0. ! ! D102 D(11,21,22,23) -179.8561 -DE/DX = 0. ! ! D103 D(24,21,22,13) -179.5349 -DE/DX = 0. ! ! D104 D(24,21,22,23) 0.4873 -DE/DX = 0. ! ! D105 D(11,21,24,15) 179.6976 -DE/DX = 0. ! ! D106 D(11,21,24,38) -0.9364 -DE/DX = 0. ! ! D107 D(22,21,24,15) -0.754 -DE/DX = 0. ! ! D108 D(22,21,24,38) 178.612 -DE/DX = 0. ! ! D109 D(13,22,23,14) -179.435 -DE/DX = 0. ! ! D110 D(13,22,23,37) 1.6157 -DE/DX = 0. ! ! D111 D(21,22,23,14) 0.5376 -DE/DX = 0. ! ! D112 D(21,22,23,37) -178.4117 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.472411 0.000000 3 O 1.459860 2.604292 0.000000 4 C 2.628194 2.936572 3.817828 0.000000 5 C 2.847085 3.004720 4.202432 1.524489 0.000000 6 O 4.241686 4.391913 5.541367 2.479058 1.422915 7 C 2.592513 3.275240 3.653680 2.488051 1.518230 8 C 3.933844 4.335102 4.982367 3.710647 2.331950 9 C 4.787845 5.022178 5.995127 3.635285 2.292418 10 O 1.652205 2.518399 2.524005 1.402518 2.377217 11 N 5.800127 6.261053 6.859396 4.453273 3.401125 12 C 6.071497 6.705470 7.017112 4.426581 3.802026 13 N 7.253384 7.955931 8.105197 5.660088 5.078650 14 C 9.611168 10.131660 10.490688 8.529666 7.438885 15 C 8.972232 9.357559 9.916936 8.076980 6.821587 16 C 11.002350 11.529496 11.844735 9.965433 8.869068 17 N 11.849006 12.465373 12.635586 10.697818 9.728118 18 N 11.620014 12.063911 12.476101 10.740925 9.534013 19 C 10.997712 11.332928 11.895209 10.274025 8.959344 20 N 9.790778 10.077847 10.732286 9.093079 7.741404 21 C 6.990800 7.450784 7.989676 5.815931 4.693922 22 C 7.787648 8.398959 8.682755 6.426127 5.552388 23 C 9.070418 9.694999 9.916817 7.788405 6.885912 24 C 7.642652 7.976199 8.652563 6.743913 5.445308 25 O 1.672995 2.529591 2.543104 3.002714 2.413985 26 H 3.068990 2.905188 4.282737 1.082943 2.169484 27 H 3.506005 3.999221 4.512048 1.085089 2.148689 28 H 2.910576 2.549219 4.359023 2.152936 1.081497 29 H 3.027531 4.008447 3.817421 2.629118 2.126572 30 H 4.578584 5.173702 5.403898 4.561103 3.307914 31 H 4.028294 4.127141 5.120822 4.167149 2.715833 32 H 5.494541 5.483860 6.772890 4.375626 2.971927 33 H 5.518192 6.186672 6.447012 3.648763 3.356318 34 H 12.803433 13.395395 13.594180 11.664158 10.669114 35 H 11.724257 12.360354 12.524560 10.399994 9.535721 36 H 11.705815 11.978291 12.598360 11.103168 9.736604 37 H 9.746775 10.451002 10.526955 8.381175 7.618859 38 H 7.343393 7.531423 8.397307 6.658770 5.239591 6 7 8 9 10 6 O 0.000000 7 C 2.307408 0.000000 8 C 2.369668 1.522148 0.000000 9 C 1.395071 2.373574 1.544650 0.000000 10 O 3.575413 2.574950 4.065503 4.458520 0.000000 11 N 2.302899 3.274294 2.517585 1.460024 5.238096 12 C 2.755903 3.746100 3.478298 2.534919 5.184904 13 N 4.011315 4.907563 4.513633 3.632987 6.356065 14 C 6.332394 7.022957 5.879185 5.246635 9.203800 15 C 5.787689 6.404245 5.082967 4.552483 8.756204 16 C 7.761109 8.419712 7.243139 6.661381 10.623250 17 N 8.594319 9.286183 8.234616 7.605545 11.341551 18 N 8.469563 9.055485 7.755311 7.273790 11.389655 19 C 7.967052 8.481860 7.079021 6.692854 10.918325 20 N 6.784457 7.293087 5.861021 5.485265 9.747205 21 C 3.602368 4.406616 3.352192 2.528417 6.548446 22 C 4.428261 5.262054 4.469501 3.639035 7.129053 23 C 5.756324 6.524913 5.622583 4.878557 8.462219 24 C 4.446471 5.086047 3.748253 3.171338 7.445387 25 O 3.555021 1.380581 2.464889 3.637798 2.494728 26 H 3.028459 3.389405 4.491273 4.292745 2.052607 27 H 2.551315 2.965130 4.086304 3.753760 2.013817 28 H 2.052912 2.137658 2.647098 2.723929 2.898709 29 H 2.612257 1.089186 2.142827 2.729898 2.585603 30 H 3.233116 2.207140 1.082323 2.195947 4.751145 31 H 2.939594 2.138286 1.084185 2.173411 4.494979 32 H 2.038576 3.247265 2.193399 1.083356 5.294771 33 H 2.494472 3.492335 3.660603 2.802081 4.421775 34 H 9.522069 10.233708 9.139622 8.513278 12.320774 35 H 8.357160 9.184429 8.242643 7.495764 11.085374 36 H 8.792987 9.245618 7.795266 7.491622 11.731262 37 H 6.496127 7.263297 6.496897 5.748230 9.025965 38 H 4.383088 4.897241 3.430554 3.043365 7.341641 11 12 13 14 15 11 N 0.000000 12 C 1.366361 0.000000 13 N 2.233180 1.281363 0.000000 14 C 4.088231 4.440836 3.720861 0.000000 15 C 3.709056 4.479682 4.147574 1.413809 0.000000 16 C 5.524869 5.826704 4.992195 1.436786 2.405841 17 N 6.336883 6.371769 5.337145 2.436664 3.674625 18 N 6.309664 6.814024 6.110810 2.395919 2.734075 19 C 5.957609 6.711951 6.246278 2.673578 2.255725 20 N 4.878837 5.781593 5.513568 2.423433 1.368545 21 C 1.372098 2.188551 2.293298 2.748893 2.369138 22 C 2.209787 2.111092 1.385586 2.381217 2.782112 23 C 3.507300 3.450670 2.492811 1.408230 2.454549 24 C 2.511266 3.544501 3.596886 2.445425 1.403622 25 O 4.606286 5.087186 6.206788 8.164196 7.471326 26 H 5.215519 5.234816 6.470688 9.297496 8.797388 27 H 4.230471 3.887029 5.037608 8.216848 7.937131 28 H 4.063604 4.682409 5.949274 7.966456 7.191894 29 H 3.152792 3.254214 4.327531 6.808692 6.398239 30 H 2.602120 3.523680 4.328681 5.327403 4.575446 31 H 3.360804 4.456314 5.480770 6.438086 5.453527 32 H 2.045373 3.265743 4.211111 5.185291 4.305087 33 H 2.116096 1.068532 2.084978 5.503689 5.530201 34 H 7.278073 7.348345 6.317033 3.290373 4.390585 35 H 6.148927 5.997168 4.871403 2.649196 4.015706 36 H 6.879635 7.712237 7.299969 3.749506 3.232765 37 H 4.318296 3.963919 2.787088 2.178311 3.438032 38 H 2.897790 4.147222 4.451598 3.408809 2.139583 16 17 18 19 20 16 C 0.000000 17 N 1.365368 0.000000 18 N 1.300150 2.273989 0.000000 19 C 2.257561 3.501607 1.349317 0.000000 20 N 2.734816 4.098928 2.368354 1.283208 0.000000 21 C 4.181460 5.077958 4.937588 4.624834 3.614282 22 C 3.728070 4.283201 4.776650 4.861180 4.150576 23 C 2.512168 2.923535 3.694036 4.081245 3.708422 24 C 3.712805 4.874318 4.137343 3.533648 2.381384 25 O 9.521602 10.419726 10.079398 9.431272 8.239508 26 H 10.732278 11.486709 11.480363 10.972952 9.771791 27 H 9.639119 10.255620 10.516124 10.179386 9.059854 28 H 9.374431 10.327676 9.925947 9.227187 7.969138 29 H 8.196895 8.933616 8.952247 8.529538 7.415800 30 H 6.632413 7.610750 7.127915 6.491702 5.337091 31 H 7.746406 8.840314 8.104618 7.272909 6.017124 32 H 6.538053 7.585159 7.011049 6.307023 5.066455 33 H 6.879088 7.369596 7.881103 7.770754 6.813086 34 H 1.989445 0.996200 2.384843 3.726187 4.566944 35 H 2.034938 0.993673 3.130977 4.263634 4.679378 36 H 3.204026 4.320697 2.047689 1.076378 2.015733 37 H 2.797795 2.674941 4.089373 4.754383 4.595768 38 H 4.545304 5.791393 4.735152 3.862640 2.587299 21 22 23 24 25 21 C 0.000000 22 C 1.419547 0.000000 23 C 2.414056 1.364145 0.000000 24 C 1.370129 2.448400 2.847583 0.000000 25 O 5.645996 6.530194 7.742266 6.179523 0.000000 26 H 6.570606 7.224182 8.585881 7.444528 3.752693 27 H 5.592873 5.978700 7.332323 6.679434 3.723940 28 H 5.249732 6.270257 7.563632 5.789157 2.615538 29 H 4.290004 4.874649 6.137095 5.175399 2.029126 30 H 3.088293 4.121205 5.136862 3.381841 2.968186 31 H 4.039333 5.296740 6.371987 4.127200 2.617570 32 H 2.680982 3.953643 5.049268 2.932595 4.367657 33 H 3.200685 3.152831 4.463467 4.523987 4.791347 34 H 5.994042 5.256267 3.902220 5.675941 11.354437 35 H 4.996552 3.996604 2.666782 5.040839 10.377781 36 H 5.582389 5.914489 5.157275 4.394617 10.119861 37 H 3.386480 2.110544 1.073671 3.920756 8.482139 38 H 2.158960 3.438476 3.919969 1.072779 5.864782 26 27 28 29 30 26 H 0.000000 27 H 1.763964 0.000000 28 H 2.354298 3.001456 0.000000 29 H 3.683124 2.733737 3.020790 0.000000 30 H 5.434677 4.812721 3.712785 2.451734 0.000000 31 H 4.773316 4.745213 2.583279 3.024435 1.761266 32 H 4.848560 4.576767 3.061287 3.765209 2.806991 33 H 4.450574 2.957011 4.338363 2.897498 3.899300 34 H 12.438234 11.231097 11.237106 9.906917 8.508196 35 H 11.171213 9.872925 10.194987 8.764297 7.689320 36 H 11.775721 11.073240 9.921096 9.367536 7.211772 37 H 9.191867 7.815771 8.372224 6.754319 5.999165 38 H 7.291530 6.764324 5.393526 5.205143 3.174193 31 32 33 34 35 31 H 0.000000 32 H 2.360298 0.000000 33 H 4.650686 3.659202 0.000000 34 H 9.698316 8.430699 8.348183 0.000000 35 H 8.927830 7.537222 6.938676 1.676460 0.000000 36 H 7.871111 7.026452 8.761967 4.350589 5.151187 37 H 7.312823 5.999668 4.870229 3.636334 2.132223 38 H 3.532874 2.570333 5.012212 6.528440 6.034086 36 37 38 36 H 0.000000 37 H 5.810571 0.000000 38 H 4.529764 4.993104 0.000000 Framework group C1[X(C14H13N5O5P)] Deg. of freedom 108 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -5.201784 -0.516753 0.590069 2 8 0 -5.624390 -1.150753 -0.669869 3 8 0 -5.966390 -0.520168 1.833676 4 6 0 -4.010744 1.292017 -0.898950 5 6 0 -2.959493 0.193967 -1.013958 6 8 0 -1.699918 0.633447 -1.508949 7 6 0 -2.624870 -0.341239 0.366840 8 6 0 -1.350400 -1.112657 0.054471 9 6 0 -0.703260 -0.211674 -1.020416 10 8 0 -4.791213 1.044832 0.239833 11 7 0 0.376014 0.629983 -0.512037 12 6 0 0.301355 1.942312 -0.138994 13 7 0 1.406295 2.455551 0.257976 14 6 0 4.374862 0.212439 0.228580 15 6 0 3.721242 -0.949258 -0.242691 16 6 0 5.784424 0.065767 0.465175 17 7 0 6.529646 1.115104 0.920987 18 7 0 6.401317 -1.064533 0.285584 19 6 0 5.656001 -2.104668 -0.142530 20 7 0 4.403430 -2.122223 -0.420701 21 6 0 1.684390 0.257321 -0.333349 22 6 0 2.327151 1.425488 0.153843 23 6 0 3.660856 1.407707 0.439867 24 6 0 2.347391 -0.925599 -0.529271 25 8 0 -3.658121 -1.071234 0.919564 26 1 0 -4.631500 1.341413 -1.784945 27 1 0 -3.523778 2.251248 -0.756977 28 1 0 -3.326745 -0.612443 -1.634010 29 1 0 -2.382630 0.504342 1.009209 30 1 0 -0.696826 -1.272627 0.902218 31 1 0 -1.613294 -2.075094 -0.369863 32 1 0 -0.276990 -0.790408 -1.830985 33 1 0 -0.627558 2.466779 -0.200772 34 1 0 7.512849 0.961189 0.875855 35 1 0 6.240673 2.036494 0.686636 36 1 0 6.199717 -3.024612 -0.271621 37 1 0 4.128684 2.291007 0.831895 38 1 0 1.874075 -1.823684 -0.876068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7048200 0.0796535 0.0759774 Isotopes: P-31,O-16,O-16,C-12,C-12,O-16,C-12,C-12,C-12,O-16,N-14,C-12,N-14,C-12, C-12,C-12,N-14,N-14,C-12,N-14,C-12,C-12,C-12,C-12,O-16,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -79.89990 -20.49673 -20.43027 -20.42898 -20.32656 Alpha occ. eigenvalues -- -20.32610 -15.54833 -15.52761 -15.48578 -15.48348 Alpha occ. eigenvalues -- -15.48082 -11.27540 -11.26106 -11.24308 -11.23577 Alpha occ. eigenvalues -- -11.21851 -11.21567 -11.19508 -11.18674 -11.18180 Alpha occ. eigenvalues -- -11.18018 -11.17542 -11.17098 -11.16876 -11.14268 Alpha occ. eigenvalues -- -7.42363 -5.32247 -5.32173 -5.32080 -1.34106 Alpha occ. eigenvalues -- -1.28715 -1.27784 -1.25854 -1.22156 -1.18616 Alpha occ. eigenvalues -- -1.13739 -1.13016 -1.10935 -1.09042 -1.06941 Alpha occ. eigenvalues -- -0.97839 -0.96735 -0.95113 -0.93431 -0.84349 Alpha occ. eigenvalues -- -0.82984 -0.81093 -0.77672 -0.76033 -0.72960 Alpha occ. eigenvalues -- -0.71781 -0.69290 -0.67669 -0.66776 -0.63698 Alpha occ. eigenvalues -- -0.62801 -0.60109 -0.59934 -0.58336 -0.57477 Alpha occ. eigenvalues -- -0.56200 -0.55676 -0.55087 -0.54555 -0.53046 Alpha occ. eigenvalues -- -0.52236 -0.51924 -0.50874 -0.49867 -0.48615 Alpha occ. eigenvalues -- -0.47903 -0.45892 -0.44733 -0.44164 -0.43509 Alpha occ. eigenvalues -- -0.43079 -0.41303 -0.39279 -0.39123 -0.38372 Alpha occ. eigenvalues -- -0.37152 -0.36575 -0.36289 -0.34532 -0.33809 Alpha occ. eigenvalues -- -0.32612 -0.31325 -0.31096 -0.29975 -0.29138 Alpha occ. eigenvalues -- -0.26409 -0.25550 -0.24719 -0.22154 Alpha virt. eigenvalues -- 0.14874 0.19526 0.24474 0.27545 0.28967 Alpha virt. eigenvalues -- 0.31234 0.32238 0.33084 0.34173 0.35348 Alpha virt. eigenvalues -- 0.36017 0.36538 0.37913 0.38615 0.39307 Alpha virt. eigenvalues -- 0.40435 0.41592 0.42522 0.43877 0.44791 Alpha virt. eigenvalues -- 0.46245 0.46585 0.47486 0.48260 0.48685 Alpha virt. eigenvalues -- 0.49196 0.49367 0.51588 0.51902 0.53002 Alpha virt. eigenvalues -- 0.54786 0.54947 0.56201 0.56802 0.57571 Alpha virt. eigenvalues -- 0.58145 0.59154 0.61148 0.61349 0.62613 Alpha virt. eigenvalues -- 0.63070 0.64519 0.67244 0.68158 0.69520 Alpha virt. eigenvalues -- 0.71797 0.72483 0.72862 0.75193 0.76547 Alpha virt. eigenvalues -- 0.77714 0.79206 0.80372 0.80994 0.81271 Alpha virt. eigenvalues -- 0.82592 0.83546 0.84138 0.84964 0.86333 Alpha virt. eigenvalues -- 0.87233 0.88540 0.89241 0.90059 0.91065 Alpha virt. eigenvalues -- 0.92206 0.92948 0.93493 0.93672 0.94600 Alpha virt. eigenvalues -- 0.95963 0.96689 0.96919 0.97189 0.98321 Alpha virt. eigenvalues -- 0.99833 1.00256 1.00939 1.01897 1.03156 Alpha virt. eigenvalues -- 1.04150 1.04528 1.07221 1.07840 1.08829 Alpha virt. eigenvalues -- 1.09583 1.11268 1.11602 1.12414 1.12748 Alpha virt. eigenvalues -- 1.13278 1.14191 1.14521 1.14833 1.16095 Alpha virt. eigenvalues -- 1.17200 1.17872 1.18357 1.18994 1.20398 Alpha virt. eigenvalues -- 1.20723 1.21540 1.22770 1.23585 1.24009 Alpha virt. eigenvalues -- 1.25342 1.25875 1.26392 1.27121 1.27616 Alpha virt. eigenvalues -- 1.27989 1.29056 1.29456 1.30461 1.30655 Alpha virt. eigenvalues -- 1.31510 1.32291 1.32664 1.34332 1.34458 Alpha virt. eigenvalues -- 1.35821 1.36845 1.38666 1.40382 1.41794 Alpha virt. eigenvalues -- 1.43711 1.45047 1.46333 1.47428 1.47749 Alpha virt. eigenvalues -- 1.49416 1.50231 1.53053 1.54584 1.55321 Alpha virt. eigenvalues -- 1.56341 1.56609 1.57427 1.58576 1.59696 Alpha virt. eigenvalues -- 1.60559 1.61935 1.62402 1.64814 1.66150 Alpha virt. eigenvalues -- 1.66855 1.70123 1.70752 1.71715 1.71844 Alpha virt. eigenvalues -- 1.72392 1.73404 1.75289 1.76533 1.76925 Alpha virt. eigenvalues -- 1.77798 1.78951 1.79489 1.80772 1.83520 Alpha virt. eigenvalues -- 1.84431 1.84637 1.84799 1.85607 1.86980 Alpha virt. eigenvalues -- 1.90277 1.91100 1.91641 1.92659 1.93692 Alpha virt. eigenvalues -- 1.95215 1.98048 2.00355 2.01567 2.05061 Alpha virt. eigenvalues -- 2.07409 2.08759 2.09502 2.10093 2.11935 Alpha virt. eigenvalues -- 2.13192 2.13989 2.15503 2.16931 2.18369 Alpha virt. eigenvalues -- 2.19238 2.21535 2.22238 2.23155 2.24392 Alpha virt. eigenvalues -- 2.25742 2.26935 2.27646 2.28775 2.29237 Alpha virt. eigenvalues -- 2.30597 2.31075 2.32101 2.32231 2.33415 Alpha virt. eigenvalues -- 2.34477 2.35808 2.38121 2.38416 2.40097 Alpha virt. eigenvalues -- 2.40326 2.41961 2.42974 2.44566 2.45695 Alpha virt. eigenvalues -- 2.48247 2.49508 2.50032 2.52431 2.53157 Alpha virt. eigenvalues -- 2.53534 2.54476 2.54997 2.58172 2.58994 Alpha virt. eigenvalues -- 2.59271 2.60575 2.62091 2.63565 2.64246 Alpha virt. eigenvalues -- 2.64996 2.65782 2.66900 2.67919 2.69015 Alpha virt. eigenvalues -- 2.69999 2.71693 2.72153 2.74232 2.74875 Alpha virt. eigenvalues -- 2.76240 2.78504 2.79595 2.80321 2.82204 Alpha virt. eigenvalues -- 2.82576 2.82981 2.86352 2.87837 2.89307 Alpha virt. eigenvalues -- 2.91329 2.92281 2.92686 2.93091 2.93740 Alpha virt. eigenvalues -- 2.97873 3.00589 3.01871 3.02350 3.03794 Alpha virt. eigenvalues -- 3.04031 3.05948 3.08735 3.08996 3.09923 Alpha virt. eigenvalues -- 3.11092 3.13698 3.14954 3.16847 3.19354 Alpha virt. eigenvalues -- 3.20365 3.22032 3.25884 3.26805 3.29432 Alpha virt. eigenvalues -- 3.32787 3.34435 3.35209 3.38495 3.40067 Alpha virt. eigenvalues -- 3.40855 3.41770 3.47528 3.48359 3.51119 Alpha virt. eigenvalues -- 3.55744 3.58988 3.64647 3.71234 3.90565 Alpha virt. eigenvalues -- 3.98348 4.07390 4.34899 4.41275 4.50662 Alpha virt. eigenvalues -- 4.54190 4.55486 4.58219 4.59954 4.60595 Alpha virt. eigenvalues -- 4.65473 4.67810 4.72868 4.74949 4.76850 Alpha virt. eigenvalues -- 4.79613 4.83978 4.85145 4.89752 4.94614 Alpha virt. eigenvalues -- 4.96608 5.01656 5.05949 5.17073 5.25923 Alpha virt. eigenvalues -- 5.36292 Beta occ. eigenvalues -- -79.89990 -20.49673 -20.43027 -20.42898 -20.32656 Beta occ. eigenvalues -- -20.32610 -15.54833 -15.52761 -15.48578 -15.48348 Beta occ. eigenvalues -- -15.48082 -11.27540 -11.26106 -11.24308 -11.23577 Beta occ. eigenvalues -- -11.21851 -11.21567 -11.19508 -11.18674 -11.18180 Beta occ. eigenvalues -- -11.18018 -11.17542 -11.17098 -11.16876 -11.14268 Beta occ. eigenvalues -- -7.42363 -5.32247 -5.32173 -5.32080 -1.34106 Beta occ. eigenvalues -- -1.28715 -1.27784 -1.25854 -1.22156 -1.18616 Beta occ. eigenvalues -- -1.13739 -1.13016 -1.10935 -1.09042 -1.06941 Beta occ. eigenvalues -- -0.97839 -0.96735 -0.95113 -0.93431 -0.84349 Beta occ. eigenvalues -- -0.82984 -0.81093 -0.77672 -0.76033 -0.72960 Beta occ. eigenvalues -- -0.71781 -0.69290 -0.67669 -0.66776 -0.63698 Beta occ. eigenvalues -- -0.62801 -0.60109 -0.59934 -0.58336 -0.57477 Beta occ. eigenvalues -- -0.56200 -0.55676 -0.55087 -0.54555 -0.53046 Beta occ. eigenvalues -- -0.52236 -0.51924 -0.50874 -0.49867 -0.48615 Beta occ. eigenvalues -- -0.47903 -0.45892 -0.44733 -0.44164 -0.43509 Beta occ. eigenvalues -- -0.43079 -0.41303 -0.39279 -0.39123 -0.38372 Beta occ. eigenvalues -- -0.37152 -0.36575 -0.36289 -0.34532 -0.33809 Beta occ. eigenvalues -- -0.32612 -0.31325 -0.31096 -0.29975 -0.29138 Beta occ. eigenvalues -- -0.26409 -0.25550 -0.24719 -0.22154 Beta virt. eigenvalues -- 0.14874 0.19526 0.24474 0.27545 0.28967 Beta virt. eigenvalues -- 0.31234 0.32238 0.33084 0.34173 0.35348 Beta virt. eigenvalues -- 0.36017 0.36538 0.37913 0.38615 0.39307 Beta virt. eigenvalues -- 0.40435 0.41592 0.42522 0.43877 0.44791 Beta virt. eigenvalues -- 0.46245 0.46585 0.47486 0.48260 0.48685 Beta virt. eigenvalues -- 0.49196 0.49367 0.51588 0.51902 0.53002 Beta virt. eigenvalues -- 0.54786 0.54947 0.56201 0.56802 0.57571 Beta virt. eigenvalues -- 0.58145 0.59154 0.61148 0.61349 0.62613 Beta virt. eigenvalues -- 0.63070 0.64519 0.67244 0.68158 0.69520 Beta virt. eigenvalues -- 0.71797 0.72483 0.72862 0.75193 0.76547 Beta virt. eigenvalues -- 0.77714 0.79206 0.80372 0.80994 0.81271 Beta virt. eigenvalues -- 0.82592 0.83546 0.84138 0.84964 0.86333 Beta virt. eigenvalues -- 0.87233 0.88540 0.89241 0.90059 0.91065 Beta virt. eigenvalues -- 0.92206 0.92948 0.93493 0.93672 0.94600 Beta virt. eigenvalues -- 0.95963 0.96689 0.96919 0.97189 0.98321 Beta virt. eigenvalues -- 0.99833 1.00256 1.00939 1.01897 1.03156 Beta virt. eigenvalues -- 1.04150 1.04528 1.07221 1.07840 1.08829 Beta virt. eigenvalues -- 1.09583 1.11268 1.11602 1.12414 1.12748 Beta virt. eigenvalues -- 1.13278 1.14191 1.14521 1.14833 1.16095 Beta virt. eigenvalues -- 1.17200 1.17872 1.18357 1.18994 1.20398 Beta virt. eigenvalues -- 1.20723 1.21540 1.22770 1.23585 1.24009 Beta virt. eigenvalues -- 1.25342 1.25875 1.26392 1.27121 1.27616 Beta virt. eigenvalues -- 1.27989 1.29056 1.29456 1.30461 1.30655 Beta virt. eigenvalues -- 1.31510 1.32291 1.32664 1.34332 1.34458 Beta virt. eigenvalues -- 1.35821 1.36845 1.38666 1.40382 1.41794 Beta virt. eigenvalues -- 1.43711 1.45047 1.46333 1.47428 1.47749 Beta virt. eigenvalues -- 1.49416 1.50231 1.53053 1.54584 1.55321 Beta virt. eigenvalues -- 1.56341 1.56609 1.57427 1.58576 1.59696 Beta virt. eigenvalues -- 1.60559 1.61935 1.62402 1.64814 1.66150 Beta virt. eigenvalues -- 1.66855 1.70123 1.70752 1.71715 1.71844 Beta virt. eigenvalues -- 1.72392 1.73404 1.75289 1.76533 1.76925 Beta virt. eigenvalues -- 1.77798 1.78951 1.79489 1.80772 1.83520 Beta virt. eigenvalues -- 1.84431 1.84637 1.84799 1.85607 1.86980 Beta virt. eigenvalues -- 1.90277 1.91100 1.91641 1.92659 1.93692 Beta virt. eigenvalues -- 1.95215 1.98048 2.00355 2.01567 2.05061 Beta virt. eigenvalues -- 2.07409 2.08759 2.09502 2.10093 2.11935 Beta virt. eigenvalues -- 2.13192 2.13989 2.15503 2.16931 2.18369 Beta virt. eigenvalues -- 2.19238 2.21535 2.22238 2.23155 2.24392 Beta virt. eigenvalues -- 2.25742 2.26935 2.27646 2.28775 2.29237 Beta virt. eigenvalues -- 2.30597 2.31075 2.32101 2.32231 2.33415 Beta virt. eigenvalues -- 2.34477 2.35808 2.38121 2.38416 2.40097 Beta virt. eigenvalues -- 2.40326 2.41961 2.42974 2.44566 2.45695 Beta virt. eigenvalues -- 2.48247 2.49508 2.50032 2.52431 2.53157 Beta virt. eigenvalues -- 2.53534 2.54476 2.54997 2.58172 2.58994 Beta virt. eigenvalues -- 2.59271 2.60575 2.62091 2.63565 2.64246 Beta virt. eigenvalues -- 2.64996 2.65782 2.66900 2.67919 2.69015 Beta virt. eigenvalues -- 2.69999 2.71693 2.72153 2.74232 2.74875 Beta virt. eigenvalues -- 2.76240 2.78504 2.79595 2.80321 2.82204 Beta virt. eigenvalues -- 2.82576 2.82981 2.86352 2.87837 2.89307 Beta virt. eigenvalues -- 2.91329 2.92281 2.92686 2.93091 2.93740 Beta virt. eigenvalues -- 2.97873 3.00589 3.01871 3.02350 3.03794 Beta virt. eigenvalues -- 3.04031 3.05948 3.08735 3.08996 3.09923 Beta virt. eigenvalues -- 3.11092 3.13698 3.14954 3.16847 3.19354 Beta virt. eigenvalues -- 3.20365 3.22032 3.25884 3.26805 3.29432 Beta virt. eigenvalues -- 3.32787 3.34435 3.35209 3.38495 3.40067 Beta virt. eigenvalues -- 3.40855 3.41770 3.47528 3.48359 3.51119 Beta virt. eigenvalues -- 3.55744 3.58988 3.64647 3.71234 3.90565 Beta virt. eigenvalues -- 3.98348 4.07390 4.34899 4.41275 4.50662 Beta virt. eigenvalues -- 4.54190 4.55486 4.58219 4.59954 4.60595 Beta virt. eigenvalues -- 4.65473 4.67810 4.72868 4.74949 4.76850 Beta virt. eigenvalues -- 4.79613 4.83978 4.85145 4.89752 4.94614 Beta virt. eigenvalues -- 4.96608 5.01656 5.05949 5.17073 5.25923 Beta virt. eigenvalues -- 5.36292 Condensed to atoms (all electrons): Total atomic charges: 1 1 P 1.561553 2 O -0.822437 3 O -0.750178 4 C 0.052960 5 C 0.058863 6 O -0.697355 7 C 0.221193 8 C -0.409802 9 C 0.419374 10 O -0.755677 11 N -0.796397 12 C 0.342725 13 N -0.595020 14 C -0.096971 15 C 0.265185 16 C 0.618733 17 N -0.900721 18 N -0.652349 19 C 0.264611 20 N -0.597417 21 C 0.400173 22 C 0.177141 23 C -0.220470 24 C -0.250726 25 O -0.763317 26 H 0.166109 27 H 0.143341 28 H 0.223028 29 H 0.156813 30 H 0.195409 31 H 0.196960 32 H 0.183022 33 H 0.252353 34 H 0.385572 35 H 0.379420 36 H 0.192279 37 H 0.218846 38 H 0.233172 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.561553 2 O -0.822437 3 O -0.750178 4 C 0.362410 5 C 0.281891 6 O -0.697355 7 C 0.378005 8 C -0.017433 9 C 0.602396 10 O -0.755677 11 N -0.796397 12 C 0.595078 13 N -0.595020 14 C -0.096971 15 C 0.265185 16 C 0.618733 17 N -0.135729 18 N -0.652349 19 C 0.456891 20 N -0.597417 21 C 0.400173 22 C 0.177141 23 C -0.001624 24 C -0.017554 25 O -0.763317 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 Sum of Mulliken charges= -1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 P 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 P 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 P 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 P 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 P 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 P 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 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 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 1 P 0.000000 0.000000 2 O 0.000000 0.000000 3 O 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 O 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 O 0.000000 0.000000 11 N 0.000000 0.000000 12 C 0.000000 0.000000 13 N 0.000000 0.000000 14 C 0.000000 0.000000 15 C 0.000000 0.000000 16 C 0.000000 0.000000 17 N 0.000000 0.000000 18 N 0.000000 0.000000 19 C 0.000000 0.000000 20 N 0.000000 0.000000 21 C 0.000000 0.000000 22 C 0.000000 0.000000 23 C 0.000000 0.000000 24 C 0.000000 0.000000 25 O 0.000000 0.000000 26 H 0.000000 0.000000 27 H 0.000000 0.000000 28 H 0.000000 0.000000 29 H 0.000000 0.000000 30 H 0.000000 0.000000 31 H 0.000000 0.000000 32 H 0.000000 0.000000 33 H 0.000000 0.000000 34 H 0.000000 0.000000 35 H 0.000000 0.000000 36 H 0.000000 0.000000 37 H 0.000000 0.000000 38 H 0.000000 0.000000 Total atomic spin densities: 1 1 P 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 O 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 O 0.000000 11 N 0.000000 12 C 0.000000 13 N 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 N 0.000000 18 N 0.000000 19 C 0.000000 20 N 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 C 0.000000 25 O 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 Sum of Mulliken spin densities= 0.00000 Isotropic Fermi contact couplings: 1 1 P 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 O 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 O 0.000000 11 N 0.000000 12 C 0.000000 13 N 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 N 0.000000 18 N 0.000000 19 C 0.000000 20 N 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 C 0.000000 25 O 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 Electronic spatial extent (au): = 13139.8464 Charge= -1.0000 electrons Dipole moment (Debye): X= 20.7426 Y= 4.3060 Z= -4.3115 Tot= 21.6191 Merz-Kollman atomic radii used. ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -5.201784 -0.516753 0.590069 Atomic Center 2 is at -5.624390 -1.150753 -0.669869 Atomic Center 3 is at -5.966390 -0.520168 1.833676 Atomic Center 4 is at -4.010744 1.292017 -0.898950 Atomic Center 5 is at -2.959493 0.193967 -1.013958 Atomic Center 6 is at -1.699918 0.633447 -1.508949 Atomic Center 7 is at -2.624870 -0.341239 0.366840 Atomic Center 8 is at -1.350400 -1.112657 0.054471 Atomic Center 9 is at -0.703260 -0.211674 -1.020416 Atomic Center 10 is at -4.791213 1.044832 0.239833 Atomic Center 11 is at 0.376014 0.629983 -0.512037 Atomic Center 12 is at 0.301355 1.942312 -0.138994 Atomic Center 13 is at 1.406295 2.455551 0.257976 Atomic Center 14 is at 4.374862 0.212439 0.228580 Atomic Center 15 is at 3.721242 -0.949258 -0.242691 Atomic Center 16 is at 5.784424 0.065767 0.465175 Atomic Center 17 is at 6.529646 1.115104 0.920987 Atomic Center 18 is at 6.401317 -1.064533 0.285584 Atomic Center 19 is at 5.656001 -2.104668 -0.142530 Atomic Center 20 is at 4.403430 -2.122223 -0.420701 Atomic Center 21 is at 1.684390 0.257321 -0.333349 Atomic Center 22 is at 2.327151 1.425488 0.153843 Atomic Center 23 is at 3.660856 1.407707 0.439867 Atomic Center 24 is at 2.347391 -0.925599 -0.529271 Atomic Center 25 is at -3.658121 -1.071234 0.919564 Atomic Center 26 is at -4.631500 1.341413 -1.784945 Atomic Center 27 is at -3.523778 2.251248 -0.756977 Atomic Center 28 is at -3.326745 -0.612443 -1.634010 Atomic Center 29 is at -2.382630 0.504342 1.009209 Atomic Center 30 is at -0.696826 -1.272627 0.902218 Atomic Center 31 is at -1.613294 -2.075094 -0.369863 Atomic Center 32 is at -0.276990 -0.790408 -1.830985 Atomic Center 33 is at -0.627558 2.466779 -0.200772 Atomic Center 34 is at 7.512849 0.961189 0.875855 Atomic Center 35 is at 6.240673 2.036494 0.686636 Atomic Center 36 is at 6.199717 -3.024612 -0.271621 Atomic Center 37 is at 4.128684 2.291007 0.831895 Atomic Center 38 is at 1.874075 -1.823684 -0.876068 1593 points will be used for fitting atomic charges Fitting point charges to eletrostatic potential Charges from ESP fit, RMS= 0.00164 RRMS= 0.01686: Charge= -1.00000 Dipole= 20.7766 4.3556 -4.4124 Tot= 21.6819 1 1 P 1.354151 2 O -0.831111 3 O -0.789288 4 C 0.216009 5 C 0.242271 6 O -0.653417 7 C 0.557867 8 C -0.469187 9 C 0.532903 10 O -0.585918 11 N -0.169331 12 C 0.376689 13 N -0.752826 14 C -0.599412 15 C 0.802185 16 C 1.038883 17 N -0.981809 18 N -0.922536 19 C 0.750038 20 N -0.890380 21 C -0.028777 22 C 0.514644 23 C -0.273997 24 C -0.501124 25 O -0.624316 26 H 0.024123 27 H 0.017080 28 H 0.050687 29 H -0.064894 30 H 0.145024 31 H 0.109547 32 H 0.036952 33 H 0.136076 34 H 0.403962 35 H 0.382848 36 H 0.014874 37 H 0.207991 38 H 0.223521 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -54.174201 2 Atom -22.550117 3 Atom -22.549274 4 Atom -14.781476 5 Atom -14.781335 6 Atom -22.377319 7 Atom -14.773472 8 Atom -14.815083 9 Atom -14.689909 10 Atom -22.442106 11 Atom -18.352428 12 Atom -14.718285 13 Atom -18.432617 14 Atom -14.776680 15 Atom -14.743730 16 Atom -14.683978 17 Atom -18.370809 18 Atom -18.426357 19 Atom -14.724427 20 Atom -18.430033 21 Atom -14.743154 22 Atom -14.766158 23 Atom -14.773450 24 Atom -14.790710 25 Atom -22.443539 26 Atom -1.234711 27 Atom -1.224058 28 Atom -1.226247 29 Atom -1.229404 30 Atom -1.194006 31 Atom -1.198436 32 Atom -1.180691 33 Atom -1.141921 34 Atom -1.071584 35 Atom -1.063328 36 Atom -1.170800 37 Atom -1.146204 38 Atom -1.159258 ----------------------------------------------------------------- 1|1|UNPC-UNK|FOpt|UHF|6-31G(d)|C14H13N5O5P1(1-)|PCUSER|17-Jan-2007|0|| #T OPT UHF/6-31G* GEOM=CONNECTIVITY SCF=TIGHT POP=MK||third run||-1,1| P,4.8463213795,1.7255181497,1.0997866576|O,4.8665291422,1.7637090356,2 .5715635824|O,6.0262703079,1.6902007343,0.2409126004|C,2.6495061291,3. 1607726957,1.2462429334|C,2.0375953421,1.8000871684,1.5595600977|O,0.6 194572483,1.7529806869,1.4530098184|C,2.4992173415,0.7821725428,0.5320 499524|C,1.5139302741,-0.3446260548,0.8085793778|C,0.2326677481,0.4468 675068,1.1518701632|O,3.8727628296,2.9594038893,0.5903833726|N,-0.7292 239218,0.5153492187,0.0556292787|C,-0.906729007,1.5390865023,-0.831723 6821|N,-1.8377987414,1.3536941666,-1.6923219831|C,-3.7015436602,-1.857 1904725,-1.4443729766|C,-2.9898827102,-2.397231712,-0.3485862139|C,-4. 759772998,-2.6856639305,-1.9524455597|N,-5.5219824088,-2.2765630701,-3 .0088085254|N,-5.0185123285,-3.8586675022,-1.4549461363|C,-4.247298384 2,-4.2683691326,-0.4263401658|N,-3.2907030937,-3.6359241007,0.14947252 7|C,-1.6568767239,-0.4400679103,-0.2749646967|C,-2.3544992307,0.105477 4086,-1.3843860148|C,-3.3662669609,-0.5955141712,-1.9724587255|C,-1.94 58756301,-1.6730845056,0.247915259|O,3.8369910097,0.4659004094,0.65986 94351|H,2.7892581268,3.7493239618,2.1444871979|H,2.0022723981,3.705160 2428,0.5664280668|H,2.3338328707,1.4749373211,2.5475664127|H,2.3072030 643,1.1896912566,-0.4596075031|H,1.3636099198,-1.0292972972,-0.0160734 052|H,1.8513959105,-0.9070264545,1.6718757445|H,-0.2981976936,0.013998 4075,1.9911951936|H,-0.2996099387,2.4161555092,-0.7691305048|H,-6.3333 80329,-2.834250762,-3.1605741615|H,-5.6547708875,-1.301350296,-3.14560 38407|H,-4.4861858921,-5.246949085,-0.0469929091|H,-3.8682375369,-0.18 19784188,-2.8267324339|H,-1.415580727,-2.11026127,1.0716371921||Versio n=x86-Win32-G98RevA.11.2|HF=-1525.1710506|S2=0.|S2-1=0.|S2A=0.|RMSD=7. 082e-009|RMSF=1.203e-005|Dipole=-8.1978491,-1.7315007,-1.4634348|PG=C0 1 [X(C14H13N5O5P1)]||@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 7 hours 51 minutes 33.0 seconds. File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 98.