Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32734.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32735. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 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, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------------------------------- N_acetyl_D_glucosamine_6_phosphate_2965 --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.5475 -1.4008 -0.9733 C -3.6081 -1.4139 0.128 O -3.9872 -1.8629 1.2029 N -2.4065 -0.964 -0.0477 C -1.3651 -0.7262 0.8631 C -0.1909 -1.7128 0.5877 C 1.1967 -1.2634 1.1316 C 1.4685 0.2547 0.9082 O 0.3321 1.0326 1.3387 C -0.9308 0.7582 0.7056 O -1.8986 1.6157 1.3047 C 1.9933 0.6304 -0.505 O 2.2848 1.9383 -0.5531 P 3.1208 2.676 -1.4885 O 3.0298 4.0808 -1.1861 O 2.7044 2.4663 -2.853 O 4.499 2.2755 -1.3433 O 1.3339 -1.5673 2.52 O -0.5261 -3.0018 1.107 H -5.4361 -0.8291 -0.6995 H -4.8503 -2.4189 -1.2242 H -4.1357 -0.9466 -1.8786 H -2.1952 -0.7461 -0.9328 H -1.6806 -0.8617 1.9039 H -0.0798 -1.8444 -0.4933 H 1.9706 -1.8588 0.6373 H 2.2733 0.5445 1.591 H -0.8753 1.0495 -0.3471 H -1.5693 2.5264 1.1523 H 1.247 0.3948 -1.2674 H 2.8765 0.0173 -0.7144 H 3.1613 2.8258 -3.514 H 5.1216 2.631 -1.8537 H 2.2857 -1.4218 2.7155 H -0.6161 -2.8772 2.0776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4476 estimate D2E/DX2 ! ! R2 R(1,20) 1.0915 estimate D2E/DX2 ! ! R3 R(1,21) 1.0914 estimate D2E/DX2 ! ! R4 R(1,22) 1.0934 estimate D2E/DX2 ! ! R5 R(2,3) 1.225 estimate D2E/DX2 ! ! R6 R(2,4) 1.295 estimate D2E/DX2 ! ! R7 R(4,5) 1.4038 estimate D2E/DX2 ! ! R8 R(4,23) 0.9357 estimate D2E/DX2 ! ! R9 R(5,6) 1.5582 estimate D2E/DX2 ! ! R10 R(5,10) 1.5546 estimate D2E/DX2 ! ! R11 R(5,24) 1.096 estimate D2E/DX2 ! ! R12 R(6,7) 1.5567 estimate D2E/DX2 ! ! R13 R(6,19) 1.4295 estimate D2E/DX2 ! ! R14 R(6,25) 1.0946 estimate D2E/DX2 ! ! R15 R(7,8) 1.5583 estimate D2E/DX2 ! ! R16 R(7,18) 1.4279 estimate D2E/DX2 ! ! R17 R(7,26) 1.0944 estimate D2E/DX2 ! ! R18 R(8,9) 1.4429 estimate D2E/DX2 ! ! R19 R(8,12) 1.5536 estimate D2E/DX2 ! ! R20 R(8,27) 1.0945 estimate D2E/DX2 ! ! R21 R(9,10) 1.4391 estimate D2E/DX2 ! ! R22 R(10,11) 1.4251 estimate D2E/DX2 ! ! R23 R(10,28) 1.0937 estimate D2E/DX2 ! ! R24 R(11,29) 0.9803 estimate D2E/DX2 ! ! R25 R(12,13) 1.3409 estimate D2E/DX2 ! ! R26 R(12,30) 1.0926 estimate D2E/DX2 ! ! R27 R(12,31) 1.0953 estimate D2E/DX2 ! ! R28 R(13,14) 1.4554 estimate D2E/DX2 ! ! R29 R(14,15) 1.4399 estimate D2E/DX2 ! ! R30 R(14,16) 1.442 estimate D2E/DX2 ! ! R31 R(14,17) 1.4425 estimate D2E/DX2 ! ! R32 R(16,32) 0.8803 estimate D2E/DX2 ! ! R33 R(17,33) 0.8801 estimate D2E/DX2 ! ! R34 R(18,34) 0.9825 estimate D2E/DX2 ! ! R35 R(19,35) 0.9827 estimate D2E/DX2 ! ! A1 A(2,1,20) 110.0111 estimate D2E/DX2 ! ! A2 A(2,1,21) 110.2731 estimate D2E/DX2 ! ! A3 A(2,1,22) 112.9091 estimate D2E/DX2 ! ! A4 A(20,1,21) 108.6864 estimate D2E/DX2 ! ! A5 A(20,1,22) 107.2615 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.5574 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.0367 estimate D2E/DX2 ! ! A8 A(1,2,4) 119.7199 estimate D2E/DX2 ! ! A9 A(3,2,4) 122.2425 estimate D2E/DX2 ! ! A10 A(2,4,5) 131.235 estimate D2E/DX2 ! ! A11 A(2,4,23) 114.7566 estimate D2E/DX2 ! ! A12 A(5,4,23) 114.0013 estimate D2E/DX2 ! ! A13 A(4,5,6) 109.7003 estimate D2E/DX2 ! ! A14 A(4,5,10) 107.6534 estimate D2E/DX2 ! ! A15 A(4,5,24) 112.436 estimate D2E/DX2 ! ! A16 A(6,5,10) 112.0951 estimate D2E/DX2 ! ! A17 A(6,5,24) 107.848 estimate D2E/DX2 ! ! A18 A(10,5,24) 107.1383 estimate D2E/DX2 ! ! A19 A(5,6,7) 115.2884 estimate D2E/DX2 ! ! A20 A(5,6,19) 109.2702 estimate D2E/DX2 ! ! A21 A(5,6,25) 109.0957 estimate D2E/DX2 ! ! A22 A(7,6,19) 110.0234 estimate D2E/DX2 ! ! A23 A(7,6,25) 106.8151 estimate D2E/DX2 ! ! A24 A(19,6,25) 105.9106 estimate D2E/DX2 ! ! A25 A(6,7,8) 112.7446 estimate D2E/DX2 ! ! A26 A(6,7,18) 111.3428 estimate D2E/DX2 ! ! A27 A(6,7,26) 108.3889 estimate D2E/DX2 ! ! A28 A(8,7,18) 109.2672 estimate D2E/DX2 ! ! A29 A(8,7,26) 109.9928 estimate D2E/DX2 ! ! A30 A(18,7,26) 104.7993 estimate D2E/DX2 ! ! A31 A(7,8,9) 110.1862 estimate D2E/DX2 ! ! A32 A(7,8,12) 115.1443 estimate D2E/DX2 ! ! A33 A(7,8,27) 107.2633 estimate D2E/DX2 ! ! A34 A(9,8,12) 114.0209 estimate D2E/DX2 ! ! A35 A(9,8,27) 104.4923 estimate D2E/DX2 ! ! A36 A(12,8,27) 104.7768 estimate D2E/DX2 ! ! A37 A(8,9,10) 117.2006 estimate D2E/DX2 ! ! A38 A(5,10,9) 112.4977 estimate D2E/DX2 ! ! A39 A(5,10,11) 110.0127 estimate D2E/DX2 ! ! A40 A(5,10,28) 111.4698 estimate D2E/DX2 ! ! A41 A(9,10,11) 107.2349 estimate D2E/DX2 ! ! A42 A(9,10,28) 109.1551 estimate D2E/DX2 ! ! A43 A(11,10,28) 106.1911 estimate D2E/DX2 ! ! A44 A(10,11,29) 105.3971 estimate D2E/DX2 ! ! A45 A(8,12,13) 109.9956 estimate D2E/DX2 ! ! A46 A(8,12,30) 110.6008 estimate D2E/DX2 ! ! A47 A(8,12,31) 108.114 estimate D2E/DX2 ! ! A48 A(13,12,30) 109.4997 estimate D2E/DX2 ! ! A49 A(13,12,31) 111.3353 estimate D2E/DX2 ! ! A50 A(30,12,31) 107.2577 estimate D2E/DX2 ! ! A51 A(12,13,14) 129.9683 estimate D2E/DX2 ! ! A52 A(13,14,15) 108.8598 estimate D2E/DX2 ! ! A53 A(13,14,16) 111.6299 estimate D2E/DX2 ! ! A54 A(13,14,17) 110.0832 estimate D2E/DX2 ! ! A55 A(15,14,16) 108.8067 estimate D2E/DX2 ! ! A56 A(15,14,17) 108.0663 estimate D2E/DX2 ! ! A57 A(16,14,17) 109.3155 estimate D2E/DX2 ! ! A58 A(14,16,32) 120.0846 estimate D2E/DX2 ! ! A59 A(14,17,33) 120.3557 estimate D2E/DX2 ! ! A60 A(7,18,34) 104.7763 estimate D2E/DX2 ! ! A61 A(6,19,35) 105.4229 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 57.8847 estimate D2E/DX2 ! ! D2 D(20,1,2,4) -122.4442 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -61.9841 estimate D2E/DX2 ! ! D4 D(21,1,2,4) 117.687 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 177.6699 estimate D2E/DX2 ! ! D6 D(22,1,2,4) -2.659 estimate D2E/DX2 ! ! D7 D(1,2,4,5) 171.9858 estimate D2E/DX2 ! ! D8 D(1,2,4,23) -6.971 estimate D2E/DX2 ! ! D9 D(3,2,4,5) -8.3574 estimate D2E/DX2 ! ! D10 D(3,2,4,23) 172.6857 estimate D2E/DX2 ! ! D11 D(2,4,5,6) 113.385 estimate D2E/DX2 ! ! D12 D(2,4,5,10) -124.3914 estimate D2E/DX2 ! ! D13 D(2,4,5,24) -6.6184 estimate D2E/DX2 ! ! D14 D(23,4,5,6) -67.6519 estimate D2E/DX2 ! ! D15 D(23,4,5,10) 54.5717 estimate D2E/DX2 ! ! D16 D(23,4,5,24) 172.3447 estimate D2E/DX2 ! ! D17 D(4,5,6,7) 158.6589 estimate D2E/DX2 ! ! D18 D(4,5,6,19) -76.8454 estimate D2E/DX2 ! ! D19 D(4,5,6,25) 38.5176 estimate D2E/DX2 ! ! D20 D(10,5,6,7) 39.1211 estimate D2E/DX2 ! ! D21 D(10,5,6,19) 163.6168 estimate D2E/DX2 ! ! D22 D(10,5,6,25) -81.0202 estimate D2E/DX2 ! ! D23 D(24,5,6,7) -78.5781 estimate D2E/DX2 ! ! D24 D(24,5,6,19) 45.9176 estimate D2E/DX2 ! ! D25 D(24,5,6,25) 161.2806 estimate D2E/DX2 ! ! D26 D(4,5,10,9) -165.5945 estimate D2E/DX2 ! ! D27 D(4,5,10,11) 74.9232 estimate D2E/DX2 ! ! D28 D(4,5,10,28) -42.602 estimate D2E/DX2 ! ! D29 D(6,5,10,9) -44.8645 estimate D2E/DX2 ! ! D30 D(6,5,10,11) -164.3468 estimate D2E/DX2 ! ! D31 D(6,5,10,28) 78.128 estimate D2E/DX2 ! ! D32 D(24,5,10,9) 73.2569 estimate D2E/DX2 ! ! D33 D(24,5,10,11) -46.2254 estimate D2E/DX2 ! ! D34 D(24,5,10,28) -163.7506 estimate D2E/DX2 ! ! D35 D(5,6,7,8) -41.4294 estimate D2E/DX2 ! ! D36 D(5,6,7,18) 81.7971 estimate D2E/DX2 ! ! D37 D(5,6,7,26) -163.4379 estimate D2E/DX2 ! ! D38 D(19,6,7,8) -165.5308 estimate D2E/DX2 ! ! D39 D(19,6,7,18) -42.3043 estimate D2E/DX2 ! ! D40 D(19,6,7,26) 72.4606 estimate D2E/DX2 ! ! D41 D(25,6,7,8) 79.9537 estimate D2E/DX2 ! ! D42 D(25,6,7,18) -156.8198 estimate D2E/DX2 ! ! D43 D(25,6,7,26) -42.0549 estimate D2E/DX2 ! ! D44 D(5,6,19,35) -63.1053 estimate D2E/DX2 ! ! D45 D(7,6,19,35) 64.4156 estimate D2E/DX2 ! ! D46 D(25,6,19,35) 179.5058 estimate D2E/DX2 ! ! D47 D(6,7,8,9) 48.3213 estimate D2E/DX2 ! ! D48 D(6,7,8,12) -82.347 estimate D2E/DX2 ! ! D49 D(6,7,8,27) 161.4911 estimate D2E/DX2 ! ! D50 D(18,7,8,9) -76.0525 estimate D2E/DX2 ! ! D51 D(18,7,8,12) 153.2792 estimate D2E/DX2 ! ! D52 D(18,7,8,27) 37.1173 estimate D2E/DX2 ! ! D53 D(26,7,8,9) 169.4207 estimate D2E/DX2 ! ! D54 D(26,7,8,12) 38.7524 estimate D2E/DX2 ! ! D55 D(26,7,8,27) -77.4095 estimate D2E/DX2 ! ! D56 D(6,7,18,34) 168.6448 estimate D2E/DX2 ! ! D57 D(8,7,18,34) -66.1642 estimate D2E/DX2 ! ! D58 D(26,7,18,34) 51.6733 estimate D2E/DX2 ! ! D59 D(7,8,9,10) -58.7165 estimate D2E/DX2 ! ! D60 D(12,8,9,10) 72.5437 estimate D2E/DX2 ! ! D61 D(27,8,9,10) -173.6524 estimate D2E/DX2 ! ! D62 D(7,8,12,13) -175.4625 estimate D2E/DX2 ! ! D63 D(7,8,12,30) 63.4557 estimate D2E/DX2 ! ! D64 D(7,8,12,31) -53.701 estimate D2E/DX2 ! ! D65 D(9,8,12,13) 55.7436 estimate D2E/DX2 ! ! D66 D(9,8,12,30) -65.3382 estimate D2E/DX2 ! ! D67 D(9,8,12,31) 177.5051 estimate D2E/DX2 ! ! D68 D(27,8,12,13) -57.8912 estimate D2E/DX2 ! ! D69 D(27,8,12,30) -178.973 estimate D2E/DX2 ! ! D70 D(27,8,12,31) 63.8704 estimate D2E/DX2 ! ! D71 D(8,9,10,5) 57.6711 estimate D2E/DX2 ! ! D72 D(8,9,10,11) 178.7566 estimate D2E/DX2 ! ! D73 D(8,9,10,28) -66.6094 estimate D2E/DX2 ! ! D74 D(5,10,11,29) -178.9367 estimate D2E/DX2 ! ! D75 D(9,10,11,29) 58.4225 estimate D2E/DX2 ! ! D76 D(28,10,11,29) -58.1812 estimate D2E/DX2 ! ! D77 D(8,12,13,14) 161.1568 estimate D2E/DX2 ! ! D78 D(30,12,13,14) -77.1034 estimate D2E/DX2 ! ! D79 D(31,12,13,14) 41.3335 estimate D2E/DX2 ! ! D80 D(12,13,14,15) 175.2417 estimate D2E/DX2 ! ! D81 D(12,13,14,16) 55.1144 estimate D2E/DX2 ! ! D82 D(12,13,14,17) -66.4757 estimate D2E/DX2 ! ! D83 D(13,14,16,32) -176.6595 estimate D2E/DX2 ! ! D84 D(15,14,16,32) 63.182 estimate D2E/DX2 ! ! D85 D(17,14,16,32) -54.6262 estimate D2E/DX2 ! ! D86 D(13,14,17,33) 179.1655 estimate D2E/DX2 ! ! D87 D(15,14,17,33) -62.0645 estimate D2E/DX2 ! ! D88 D(16,14,17,33) 56.2071 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 194 maximum allowed number of steps= 210. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447586 0.000000 3 O 2.294192 1.225042 0.000000 4 N 2.373059 1.295038 2.206951 0.000000 5 C 3.735655 2.458526 2.878013 1.403788 0.000000 6 C 4.638322 3.460913 3.848752 2.423493 1.558195 7 C 6.119258 4.910801 5.218937 3.803083 2.631254 8 C 6.517130 5.400445 5.859671 4.173080 2.998914 9 O 5.922607 4.793363 5.201799 3.661755 2.489992 10 C 4.534369 3.495651 4.056976 2.389796 1.554627 11 O 4.615759 3.672259 4.058728 2.956654 2.442157 12 C 6.864921 5.996293 6.700735 4.702071 3.871810 13 O 7.616199 6.813766 7.541263 5.539591 4.735710 14 P 8.699917 8.038560 8.852622 6.773223 6.101499 15 O 9.354608 8.716668 9.501220 7.503287 6.828002 16 O 8.430764 7.986862 8.942584 6.764463 6.368853 17 O 9.771962 9.027816 9.778808 7.736851 6.947379 18 O 6.842641 5.492591 5.489648 4.576860 3.276792 19 O 4.802344 3.602581 3.644928 3.003642 2.437573 20 H 1.091521 2.090055 2.605222 3.101857 4.361806 21 H 1.091406 2.093211 2.635316 3.077831 4.400986 22 H 1.093364 2.126776 3.218276 2.518458 3.904064 23 H 2.442046 1.888793 3.003285 0.935698 1.978565 24 H 4.097319 2.678433 2.610403 2.084739 1.095977 25 H 4.515255 3.608358 4.259720 2.527290 2.177657 26 H 6.729742 5.619539 5.984589 4.519834 3.529966 27 H 7.542091 6.369189 6.718635 5.182802 3.922049 28 H 4.458828 3.709751 4.535250 2.547233 2.203996 29 H 5.367565 4.553225 5.011462 3.784679 3.271810 30 H 6.073459 5.365681 6.212603 4.084369 3.552286 31 H 7.562659 6.693878 7.370317 5.414566 4.586117 32 H 9.151224 8.778610 9.763919 7.574841 7.229385 33 H 10.512945 9.823238 10.606987 8.535687 7.792886 34 H 7.765327 6.436777 6.467751 5.464576 4.152540 35 H 5.190728 3.859307 3.627426 3.373836 2.581242 6 7 8 9 10 6 C 0.000000 7 C 1.556670 0.000000 8 C 2.593720 1.558336 0.000000 9 O 2.893916 2.462121 1.442866 0.000000 10 C 2.582091 2.965569 2.459919 1.439106 0.000000 11 O 3.809100 4.230847 3.653340 2.305902 1.425084 12 C 3.384569 2.626692 1.553609 2.514076 3.167372 13 O 4.556429 3.777970 2.374079 2.865700 3.649253 14 P 5.877034 5.107441 3.786418 4.297752 4.990741 15 O 6.861857 6.106755 4.632795 4.789961 5.504957 16 O 6.138897 5.662231 4.534892 5.025301 5.366183 17 O 6.452167 5.436371 4.282151 5.108912 5.998576 18 O 2.465759 1.427877 2.436329 3.026310 3.718718 19 O 1.429529 2.447586 3.823970 4.131171 3.802960 20 H 5.472653 6.894605 7.171668 6.394710 4.979112 21 H 5.048917 6.591751 7.184880 6.733393 5.401905 22 H 4.714992 6.131570 6.373102 5.850597 4.455987 23 H 2.695116 4.004289 4.220614 3.835457 2.558511 24 H 2.162397 3.006105 3.486345 2.821132 2.149930 25 H 1.094634 2.146465 2.961023 3.435552 2.989162 26 H 2.166993 1.094420 2.189149 3.396592 3.907874 27 H 3.489168 2.153745 1.094488 2.017462 3.331045 28 H 2.995422 3.439367 2.775047 2.073649 1.093670 29 H 4.493281 4.691883 3.801110 2.425182 1.932293 30 H 3.154509 2.916738 2.191330 2.834711 2.961014 31 H 3.754684 2.805287 2.161401 3.423452 4.130480 32 H 6.975678 6.493290 5.388133 5.896494 6.230993 33 H 7.283659 6.283566 5.159461 5.973743 6.832931 34 H 3.278073 1.928666 2.597076 3.425815 4.374697 35 H 1.938150 2.604901 3.939778 4.090427 3.898404 11 12 13 14 15 11 O 0.000000 12 C 4.403716 0.000000 13 O 4.588717 1.340854 0.000000 14 P 5.841282 2.534365 1.455359 0.000000 15 O 6.047308 3.666536 2.354999 1.439858 0.000000 16 O 6.260799 3.064196 2.396745 1.441951 2.343299 17 O 6.955324 3.112496 2.375037 1.442539 2.332888 18 O 4.696541 3.796751 4.757876 6.104644 6.965076 19 O 4.821218 4.705188 5.921290 7.230070 8.250209 20 H 4.744236 7.573900 8.203184 9.280559 9.798743 21 H 5.602309 7.526642 8.387206 9.463947 10.214868 22 H 4.658690 6.475982 7.162571 8.119865 8.780586 23 H 3.266876 4.429593 5.236466 6.346608 7.117847 24 H 2.558139 4.639688 5.440703 6.861278 7.494283 25 H 4.302689 3.228392 4.461359 5.627458 6.727375 26 H 5.242927 2.738883 3.991709 5.138715 6.302820 27 H 4.316733 2.116364 2.557338 3.839905 4.559605 28 H 2.023899 2.903350 3.289169 4.462859 5.014230 29 H 0.980326 4.362749 4.255389 5.384537 5.388506 30 H 4.242770 1.092577 1.992397 2.960386 4.095312 31 H 5.425240 1.095346 2.016524 2.779856 4.093658 32 H 7.091319 3.903599 3.212917 2.031436 2.647912 33 H 7.764633 3.950652 3.196690 2.034354 2.631204 34 H 5.359583 3.829966 4.687645 5.929838 6.786367 35 H 4.735856 5.077603 6.206838 7.584163 8.506356 16 17 18 19 20 16 O 0.000000 17 O 2.352911 0.000000 18 O 6.856918 6.301592 0.000000 19 O 7.484507 7.688010 2.741160 0.000000 20 H 9.042398 10.428769 7.532796 5.664995 0.000000 21 H 9.142848 10.462360 7.279326 4.947016 1.773679 22 H 7.706122 9.231821 7.046238 5.115356 1.759296 23 H 6.165449 7.356010 5.005072 3.469130 3.250346 24 H 7.275432 7.653351 3.156685 2.558896 4.569741 25 H 5.648193 6.217836 3.339956 2.024776 5.455575 26 H 5.605992 5.235267 2.008711 2.785781 7.596481 27 H 4.860895 4.069425 2.491026 4.543912 8.158922 28 H 4.593594 5.601660 4.466371 4.318493 4.945121 29 H 5.857521 6.566219 5.201688 5.625950 5.444326 30 H 2.988186 3.757432 4.266355 4.507610 6.817937 31 H 3.255891 2.850875 3.918152 4.900015 8.355593 32 H 0.880295 2.608488 7.684261 8.301294 9.756792 33 H 2.620798 0.880068 7.148542 8.508272 11.170027 34 H 6.804471 5.919677 0.982504 3.604149 8.464025 35 H 7.993093 8.026028 2.390409 0.982695 5.927849 21 22 23 24 25 21 H 0.000000 22 H 1.762544 0.000000 23 H 3.151623 2.168012 0.000000 24 H 4.717720 4.510214 2.885315 0.000000 25 H 4.860240 4.378975 2.423704 3.045460 0.000000 26 H 7.092501 6.666990 4.588813 3.991209 2.341496 27 H 8.212963 7.438870 5.291758 4.208162 3.948193 28 H 5.347871 4.118266 2.304205 3.060751 3.004805 29 H 6.392864 5.275840 3.930477 3.472249 4.902092 30 H 6.715344 5.580894 3.641751 4.495195 2.715446 31 H 8.117783 7.173243 5.133480 5.328724 3.500646 32 H 9.845598 8.375664 6.936365 8.148331 6.437401 33 H 11.195381 9.924588 8.111006 8.519885 6.995317 34 H 8.212061 7.909864 5.817657 4.087046 4.008813 35 H 5.388912 5.636162 4.012188 2.285951 2.822024 26 27 28 29 30 26 H 0.000000 27 H 2.603271 0.000000 28 H 4.186454 3.731613 0.000000 29 H 5.659160 4.345798 2.216093 0.000000 30 H 3.038123 3.040749 2.404109 4.281380 0.000000 31 H 2.483445 2.440627 3.908497 5.435558 1.761700 32 H 6.371541 5.661616 5.429423 6.651509 3.823809 33 H 6.024300 4.932773 6.382303 7.335879 4.511858 34 H 2.146898 2.265169 5.047649 5.735233 4.499158 35 H 3.130914 4.504824 4.622264 5.564500 5.036482 31 32 33 34 35 31 H 0.000000 32 H 3.975744 0.000000 33 H 3.629037 2.576300 0.000000 34 H 3.766201 7.590484 6.733877 0.000000 35 H 5.326504 8.835098 8.872237 3.308406 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.583837 -2.423617 -1.040694 2 6 0 4.134458 -1.226755 -0.361659 3 8 0 4.965631 -0.563050 0.246102 4 7 0 2.885840 -0.887625 -0.417037 5 6 0 2.168579 0.114728 0.254859 6 6 0 1.693536 1.193530 -0.764205 7 6 0 0.488077 2.062018 -0.299643 8 6 0 -0.610452 1.228736 0.426502 9 8 0 -0.011277 0.380891 1.428506 10 6 0 0.976234 -0.566642 0.983498 11 8 0 1.442639 -1.263120 2.135995 12 6 0 -1.607994 0.493047 -0.510178 13 8 0 -2.561777 -0.107102 0.216463 14 15 0 -3.876633 -0.587746 -0.181287 15 8 0 -4.484758 -1.259478 0.937709 16 8 0 -3.793550 -1.509106 -1.287369 17 8 0 -4.720109 0.523473 -0.548247 18 8 0 0.912229 3.126446 0.552367 19 8 0 2.797135 2.033431 -1.110886 20 1 0 5.055477 -3.102635 -0.328018 21 1 0 5.310183 -2.169234 -1.814565 22 1 0 3.768836 -2.972033 -1.520755 23 1 0 2.364107 -1.406613 -0.994945 24 1 0 2.770137 0.617731 1.020549 25 1 0 1.388993 0.699790 -1.692482 26 1 0 0.062152 2.558878 -1.176839 27 1 0 -1.227794 1.930952 0.995435 28 1 0 0.494444 -1.315677 0.348725 29 1 0 0.646179 -1.677343 2.529836 30 1 0 -1.087816 -0.252543 -1.116178 31 1 0 -2.035787 1.230086 -1.198327 32 1 0 -4.528297 -1.834713 -1.646599 33 1 0 -5.544807 0.384382 -0.822194 34 1 0 0.126353 3.710447 0.633946 35 1 0 3.059309 2.478754 -0.275038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6028531 0.1599967 0.1442754 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1812.9150827908 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.49299305 A.U. after 14 cycles Convg = 0.6879D-08 -V/T = 2.0057 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.20970 -19.20813 -19.19899 -19.19561 -19.16980 Alpha occ. eigenvalues -- -19.16808 -19.16206 -19.15194 -19.08066 -19.04341 Alpha occ. eigenvalues -- -14.35677 -10.30356 -10.27987 -10.26800 -10.26614 Alpha occ. eigenvalues -- -10.26271 -10.26106 -10.23953 -10.18200 -6.67157 Alpha occ. eigenvalues -- -4.83513 -4.83495 -4.83075 -1.19384 -1.12713 Alpha occ. eigenvalues -- -1.11338 -1.07120 -1.04503 -1.03077 -1.01621 Alpha occ. eigenvalues -- -1.00631 -0.94527 -0.93203 -0.81123 -0.79619 Alpha occ. eigenvalues -- -0.75362 -0.73160 -0.69964 -0.66891 -0.66356 Alpha occ. eigenvalues -- -0.65377 -0.61709 -0.59495 -0.58489 -0.55163 Alpha occ. eigenvalues -- -0.54158 -0.53097 -0.52185 -0.50880 -0.49971 Alpha occ. eigenvalues -- -0.49179 -0.48037 -0.46997 -0.46567 -0.45598 Alpha occ. eigenvalues -- -0.44891 -0.44161 -0.43752 -0.42718 -0.40597 Alpha occ. eigenvalues -- -0.40308 -0.39683 -0.39254 -0.37468 -0.36907 Alpha occ. eigenvalues -- -0.36464 -0.35462 -0.35300 -0.34768 -0.32890 Alpha occ. eigenvalues -- -0.32733 -0.30623 -0.29174 -0.28179 -0.27371 Alpha occ. eigenvalues -- -0.25551 -0.24256 -0.24078 -0.22674 Alpha virt. eigenvalues -- 0.02363 0.03785 0.04220 0.04822 0.06704 Alpha virt. eigenvalues -- 0.07662 0.09052 0.09398 0.10079 0.10620 Alpha virt. eigenvalues -- 0.11347 0.12485 0.13546 0.14293 0.15569 Alpha virt. eigenvalues -- 0.16301 0.16610 0.17327 0.17720 0.18964 Alpha virt. eigenvalues -- 0.19460 0.19860 0.20208 0.21830 0.23100 Alpha virt. eigenvalues -- 0.23676 0.24969 0.25142 0.25677 0.26866 Alpha virt. eigenvalues -- 0.28025 0.29071 0.30831 0.31623 0.34212 Alpha virt. eigenvalues -- 0.36919 0.37455 0.38690 0.41809 0.45454 Alpha virt. eigenvalues -- 0.49787 0.50825 0.52355 0.53513 0.53694 Alpha virt. eigenvalues -- 0.54607 0.56447 0.57872 0.58098 0.60073 Alpha virt. eigenvalues -- 0.60674 0.61025 0.61930 0.63564 0.64205 Alpha virt. eigenvalues -- 0.64823 0.66340 0.68808 0.69124 0.71590 Alpha virt. eigenvalues -- 0.71675 0.72984 0.74774 0.75251 0.77256 Alpha virt. eigenvalues -- 0.77795 0.78511 0.79882 0.80820 0.81262 Alpha virt. eigenvalues -- 0.82031 0.82899 0.83971 0.84607 0.85575 Alpha virt. eigenvalues -- 0.85925 0.86284 0.86656 0.88016 0.89314 Alpha virt. eigenvalues -- 0.89526 0.92055 0.92855 0.93030 0.94272 Alpha virt. eigenvalues -- 0.94910 0.95281 0.96132 0.96720 0.97429 Alpha virt. eigenvalues -- 0.97896 0.98769 0.99678 1.00004 1.02463 Alpha virt. eigenvalues -- 1.03565 1.03649 1.06173 1.07858 1.08891 Alpha virt. eigenvalues -- 1.09732 1.11561 1.12193 1.14386 1.14571 Alpha virt. eigenvalues -- 1.15571 1.15956 1.18443 1.19578 1.22219 Alpha virt. eigenvalues -- 1.24197 1.25632 1.27137 1.28054 1.29457 Alpha virt. eigenvalues -- 1.30098 1.30815 1.31986 1.32552 1.33738 Alpha virt. eigenvalues -- 1.36517 1.36974 1.39018 1.41425 1.41876 Alpha virt. eigenvalues -- 1.44529 1.46142 1.48187 1.49482 1.51932 Alpha virt. eigenvalues -- 1.53520 1.54503 1.58983 1.59497 1.64076 Alpha virt. eigenvalues -- 1.65101 1.65799 1.66260 1.67195 1.68081 Alpha virt. eigenvalues -- 1.69494 1.70652 1.72912 1.73331 1.74376 Alpha virt. eigenvalues -- 1.76952 1.79028 1.79613 1.79815 1.82738 Alpha virt. eigenvalues -- 1.84022 1.84771 1.85054 1.85556 1.86943 Alpha virt. eigenvalues -- 1.87423 1.88691 1.89439 1.90297 1.92044 Alpha virt. eigenvalues -- 1.92156 1.93479 1.93746 1.96334 1.98841 Alpha virt. eigenvalues -- 2.00450 2.02387 2.03335 2.03849 2.06511 Alpha virt. eigenvalues -- 2.06708 2.08035 2.09007 2.09877 2.12887 Alpha virt. eigenvalues -- 2.14873 2.15264 2.17317 2.17720 2.19737 Alpha virt. eigenvalues -- 2.22057 2.23331 2.24626 2.25892 2.26632 Alpha virt. eigenvalues -- 2.29357 2.30691 2.34208 2.37682 2.37951 Alpha virt. eigenvalues -- 2.39340 2.42911 2.43903 2.46336 2.46923 Alpha virt. eigenvalues -- 2.48663 2.49878 2.50764 2.52536 2.53685 Alpha virt. eigenvalues -- 2.56612 2.60181 2.66081 2.67506 2.68987 Alpha virt. eigenvalues -- 2.70261 2.72194 2.75819 2.78203 2.78884 Alpha virt. eigenvalues -- 2.79992 2.82871 2.85019 2.87065 2.90830 Alpha virt. eigenvalues -- 2.92620 2.94960 2.97590 3.00185 3.03591 Alpha virt. eigenvalues -- 3.04690 3.08645 3.29504 3.42264 3.75000 Alpha virt. eigenvalues -- 3.75925 3.80845 3.83621 3.86165 3.88732 Alpha virt. eigenvalues -- 3.98721 4.04570 4.08900 4.15741 4.20609 Alpha virt. eigenvalues -- 4.30118 4.34841 4.41880 4.49466 4.54558 Alpha virt. eigenvalues -- 4.61744 4.68729 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.535490 2 C 0.589307 3 O -0.524354 4 N -0.541437 5 C -0.017858 6 C 0.107630 7 C 0.109161 8 C 0.091289 9 O -0.493464 10 C 0.354040 11 O -0.610780 12 C -0.079523 13 O -0.329926 14 P 0.782202 15 O -0.557877 16 O -0.518754 17 O -0.516230 18 O -0.630430 19 O -0.611999 20 H 0.196064 21 H 0.190162 22 H 0.125141 23 H 0.310657 24 H 0.202277 25 H 0.129252 26 H 0.123487 27 H 0.152074 28 H 0.099944 29 H 0.408653 30 H 0.148984 31 H 0.151126 32 H 0.442133 33 H 0.440825 34 H 0.400983 35 H 0.412732 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024123 2 C 0.589307 3 O -0.524354 4 N -0.230780 5 C 0.184419 6 C 0.236882 7 C 0.232647 8 C 0.243363 9 O -0.493464 10 C 0.453983 11 O -0.202127 12 C 0.220587 13 O -0.329926 14 P 0.782202 15 O -0.557877 16 O -0.076621 17 O -0.075405 18 O -0.229447 19 O -0.199267 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 7367.2010 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0478 Y= 0.4001 Z= -6.9937 Tot= 9.2546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.197479518 RMS 0.029884460 Step number 1 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00366 0.00444 0.01174 0.01301 Eigenvalues --- 0.01323 0.01360 0.01459 0.01642 0.02141 Eigenvalues --- 0.02222 0.02474 0.02792 0.02959 0.03080 Eigenvalues --- 0.04030 0.04386 0.04561 0.04657 0.04983 Eigenvalues --- 0.05155 0.05253 0.05326 0.05496 0.05504 Eigenvalues --- 0.05791 0.05901 0.05921 0.06015 0.06897 Eigenvalues --- 0.07359 0.07489 0.07598 0.07751 0.09473 Eigenvalues --- 0.11222 0.11615 0.11884 0.12845 0.13916 Eigenvalues --- 0.14905 0.15212 0.15703 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17281 0.17649 0.18862 Eigenvalues --- 0.19324 0.20321 0.21999 0.22000 0.22605 Eigenvalues --- 0.22745 0.25000 0.25000 0.25000 0.25561 Eigenvalues --- 0.26385 0.26697 0.27133 0.27347 0.34131 Eigenvalues --- 0.34202 0.34283 0.34299 0.34307 0.34392 Eigenvalues --- 0.34427 0.34517 0.34637 0.34651 0.37670 Eigenvalues --- 0.38379 0.38563 0.41057 0.41296 0.41704 Eigenvalues --- 0.44999 0.50865 0.50902 0.51322 0.57014 Eigenvalues --- 0.61047 0.68590 0.76865 0.76940 0.93184 Eigenvalues --- 0.93586 0.99350 0.99625 1.006151000.00000 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 Quadratic step=2.149D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.985D-01. Angle between NR and scaled steps= 67.56 degrees. Angle between quadratic step and forces= 13.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04391346 RMS(Int)= 0.00049179 Iteration 2 RMS(Cart)= 0.00110070 RMS(Int)= 0.00015057 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00015057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73554 0.04851 0.00000 0.04929 0.04929 2.78484 R2 2.06268 0.00095 0.00000 0.00101 0.00101 2.06368 R3 2.06246 0.00164 0.00000 0.00173 0.00173 2.06419 R4 2.06616 0.00470 0.00000 0.00499 0.00499 2.07115 R5 2.31499 0.01948 0.00000 0.01273 0.01273 2.32773 R6 2.44727 0.08167 0.00000 0.06359 0.06359 2.51085 R7 2.65277 0.03121 0.00000 0.02976 0.02976 2.68254 R8 1.76821 0.08697 0.00000 0.07194 0.07194 1.84015 R9 2.94456 -0.00062 0.00000 -0.00055 -0.00056 2.94401 R10 2.93782 -0.00704 0.00000 -0.00822 -0.00822 2.92960 R11 2.07110 -0.00239 0.00000 -0.00254 -0.00254 2.06855 R12 2.94168 -0.01179 0.00000 -0.01341 -0.01341 2.92827 R13 2.70142 -0.00939 0.00000 -0.00931 -0.00931 2.69211 R14 2.06856 0.00118 0.00000 0.00125 0.00125 2.06981 R15 2.94483 -0.00954 0.00000 -0.01087 -0.01087 2.93395 R16 2.69830 0.00253 0.00000 0.00250 0.00250 2.70080 R17 2.06815 0.00489 0.00000 0.00519 0.00519 2.07334 R18 2.72662 -0.01744 0.00000 -0.01778 -0.01778 2.70884 R19 2.93589 -0.00834 0.00000 -0.00956 -0.00956 2.92633 R20 2.06828 0.00117 0.00000 0.00124 0.00124 2.06952 R21 2.71952 -0.01443 0.00000 -0.01461 -0.01461 2.70491 R22 2.69302 -0.02049 0.00000 -0.02017 -0.02017 2.67285 R23 2.06674 0.00748 0.00000 0.00794 0.00794 2.07468 R24 1.85255 -0.00787 0.00000 -0.00708 -0.00708 1.84547 R25 2.53385 0.07210 0.00000 0.06170 0.06170 2.59554 R26 2.06467 0.00512 0.00000 0.00543 0.00543 2.07010 R27 2.06990 0.00363 0.00000 0.00386 0.00386 2.07376 R28 2.75023 0.14661 0.00000 0.09555 0.09555 2.84578 R29 2.72094 0.07385 0.00000 0.04602 0.04602 2.76696 R30 2.72489 0.19710 0.00000 0.12360 0.12360 2.84849 R31 2.72600 0.19748 0.00000 0.12405 0.12405 2.85005 R32 1.66352 0.11324 0.00000 0.08283 0.08283 1.74634 R33 1.66309 0.11340 0.00000 0.08291 0.08291 1.74599 R34 1.85666 -0.01310 0.00000 -0.01183 -0.01183 1.84484 R35 1.85702 -0.01028 0.00000 -0.00928 -0.00928 1.84774 A1 1.92006 -0.00315 0.00000 -0.00428 -0.00429 1.91577 A2 1.92463 -0.00164 0.00000 -0.00226 -0.00226 1.92236 A3 1.97063 0.00638 0.00000 0.00864 0.00864 1.97928 A4 1.89694 -0.00108 0.00000 -0.00188 -0.00189 1.89504 A5 1.87207 -0.00007 0.00000 0.00010 0.00011 1.87217 A6 1.87723 -0.00056 0.00000 -0.00050 -0.00050 1.87673 A7 2.06013 0.01237 0.00000 0.01458 0.01458 2.07471 A8 2.08951 -0.01589 0.00000 -0.01872 -0.01873 2.07078 A9 2.13353 0.00352 0.00000 0.00415 0.00415 2.13768 A10 2.29048 -0.02512 0.00000 -0.03069 -0.03069 2.25979 A11 2.00288 0.01500 0.00000 0.01856 0.01856 2.02144 A12 1.98970 0.01012 0.00000 0.01213 0.01213 2.00183 A13 1.91463 0.00120 0.00000 0.00183 0.00183 1.91646 A14 1.87891 0.00599 0.00000 0.00785 0.00786 1.88677 A15 1.96238 -0.00726 0.00000 -0.01055 -0.01055 1.95183 A16 1.95643 -0.00405 0.00000 -0.00435 -0.00435 1.95207 A17 1.88230 0.00339 0.00000 0.00432 0.00432 1.88663 A18 1.86992 0.00040 0.00000 0.00047 0.00049 1.87040 A19 2.01216 -0.00320 0.00000 -0.00355 -0.00356 2.00860 A20 1.90712 0.00623 0.00000 0.00792 0.00792 1.91505 A21 1.90408 -0.00185 0.00000 -0.00257 -0.00256 1.90152 A22 1.92027 -0.00103 0.00000 -0.00119 -0.00118 1.91909 A23 1.86427 0.00278 0.00000 0.00347 0.00346 1.86773 A24 1.84849 -0.00314 0.00000 -0.00445 -0.00444 1.84404 A25 1.96776 0.00225 0.00000 0.00273 0.00273 1.97050 A26 1.94330 -0.01219 0.00000 -0.01673 -0.01672 1.92658 A27 1.89174 -0.00128 0.00000 -0.00215 -0.00212 1.88962 A28 1.90707 0.00572 0.00000 0.00738 0.00737 1.91444 A29 1.91974 -0.00204 0.00000 -0.00248 -0.00251 1.91723 A30 1.82909 0.00784 0.00000 0.01179 0.01176 1.84085 A31 1.92311 0.00340 0.00000 0.00434 0.00434 1.92745 A32 2.00965 -0.00566 0.00000 -0.00696 -0.00696 2.00269 A33 1.87210 0.00179 0.00000 0.00243 0.00244 1.87454 A34 1.99004 0.00015 0.00000 -0.00050 -0.00051 1.98954 A35 1.82373 -0.00341 0.00000 -0.00452 -0.00453 1.81921 A36 1.82870 0.00407 0.00000 0.00569 0.00570 1.83440 A37 2.04554 -0.00155 0.00000 -0.00292 -0.00291 2.04262 A38 1.96345 0.00415 0.00000 0.00473 0.00472 1.96817 A39 1.92008 -0.00761 0.00000 -0.00990 -0.00990 1.91018 A40 1.94552 -0.00314 0.00000 -0.00432 -0.00430 1.94121 A41 1.87160 -0.00138 0.00000 -0.00203 -0.00203 1.86957 A42 1.90512 0.00042 0.00000 0.00102 0.00102 1.90614 A43 1.85338 0.00784 0.00000 0.01096 0.01095 1.86433 A44 1.83953 0.00183 0.00000 0.00242 0.00242 1.84194 A45 1.91978 -0.00314 0.00000 -0.00382 -0.00382 1.91596 A46 1.93035 0.00094 0.00000 0.00113 0.00113 1.93148 A47 1.88695 -0.00133 0.00000 -0.00201 -0.00201 1.88494 A48 1.91113 0.00162 0.00000 0.00216 0.00216 1.91329 A49 1.94317 0.00239 0.00000 0.00313 0.00313 1.94630 A50 1.87200 -0.00041 0.00000 -0.00051 -0.00052 1.87148 A51 2.26838 0.00672 0.00000 0.00792 0.00792 2.27629 A52 1.89996 0.01611 0.00000 0.02123 0.02165 1.92161 A53 1.94831 -0.03096 0.00000 -0.04075 -0.04129 1.90701 A54 1.92131 -0.02487 0.00000 -0.03309 -0.03372 1.88760 A55 1.89904 0.01742 0.00000 0.02432 0.02424 1.92327 A56 1.88611 0.02022 0.00000 0.02826 0.02815 1.91426 A57 1.90791 0.00429 0.00000 0.00302 0.00176 1.90967 A58 2.09587 0.00552 0.00000 0.00727 0.00727 2.10314 A59 2.10060 0.00493 0.00000 0.00650 0.00650 2.10710 A60 1.82869 0.00995 0.00000 0.01311 0.01311 1.84180 A61 1.83998 0.00348 0.00000 0.00458 0.00458 1.84456 D1 1.01028 -0.00233 0.00000 -0.00348 -0.00347 1.00681 D2 -2.13705 -0.00163 0.00000 -0.00235 -0.00234 -2.13940 D3 -1.08183 0.00205 0.00000 0.00300 0.00299 -1.07884 D4 2.05403 0.00274 0.00000 0.00412 0.00412 2.05814 D5 3.10093 -0.00039 0.00000 -0.00061 -0.00062 3.10031 D6 -0.04641 0.00030 0.00000 0.00051 0.00051 -0.04590 D7 3.00172 0.00223 0.00000 0.00355 0.00355 3.00527 D8 -0.12167 0.00214 0.00000 0.00338 0.00338 -0.11829 D9 -0.14586 0.00298 0.00000 0.00475 0.00475 -0.14111 D10 3.01393 0.00289 0.00000 0.00459 0.00459 3.01852 D11 1.97894 0.00031 0.00000 -0.00025 -0.00026 1.97868 D12 -2.17104 -0.00017 0.00000 0.00044 0.00046 -2.17058 D13 -0.11551 -0.00007 0.00000 -0.00009 -0.00010 -0.11561 D14 -1.18075 0.00044 0.00000 -0.00003 -0.00004 -1.18078 D15 0.95246 -0.00004 0.00000 0.00067 0.00068 0.95314 D16 3.00798 0.00007 0.00000 0.00014 0.00013 3.00811 D17 2.76912 0.00527 0.00000 0.00809 0.00809 2.77722 D18 -1.34120 0.00657 0.00000 0.01029 0.01029 -1.33091 D19 0.67226 0.00522 0.00000 0.00792 0.00791 0.68017 D20 0.68279 -0.00046 0.00000 -0.00020 -0.00020 0.68259 D21 2.85565 0.00083 0.00000 0.00200 0.00199 2.85765 D22 -1.41407 -0.00052 0.00000 -0.00038 -0.00038 -1.41445 D23 -1.37145 -0.00075 0.00000 -0.00099 -0.00099 -1.37244 D24 0.80141 0.00055 0.00000 0.00121 0.00121 0.80262 D25 2.81488 -0.00080 0.00000 -0.00117 -0.00117 2.81371 D26 -2.89017 -0.00598 0.00000 -0.00915 -0.00915 -2.89931 D27 1.30766 -0.00176 0.00000 -0.00292 -0.00290 1.30475 D28 -0.74354 -0.00472 0.00000 -0.00756 -0.00756 -0.75111 D29 -0.78303 -0.00300 0.00000 -0.00434 -0.00435 -0.78738 D30 -2.86839 0.00122 0.00000 0.00189 0.00189 -2.86650 D31 1.36359 -0.00174 0.00000 -0.00275 -0.00276 1.36083 D32 1.27857 -0.00091 0.00000 -0.00124 -0.00124 1.27733 D33 -0.80678 0.00331 0.00000 0.00499 0.00500 -0.80179 D34 -2.85799 0.00036 0.00000 0.00035 0.00034 -2.85765 D35 -0.72308 0.00175 0.00000 0.00231 0.00230 -0.72078 D36 1.42763 0.00171 0.00000 0.00137 0.00136 1.42899 D37 -2.85253 0.00375 0.00000 0.00517 0.00519 -2.84734 D38 -2.88906 -0.00334 0.00000 -0.00465 -0.00466 -2.89372 D39 -0.73835 -0.00338 0.00000 -0.00559 -0.00560 -0.74395 D40 1.26468 -0.00133 0.00000 -0.00179 -0.00178 1.26290 D41 1.39546 -0.00062 0.00000 -0.00069 -0.00071 1.39475 D42 -2.73702 -0.00066 0.00000 -0.00164 -0.00165 -2.73867 D43 -0.73400 0.00138 0.00000 0.00217 0.00218 -0.73182 D44 -1.10140 -0.00152 0.00000 -0.00286 -0.00286 -1.10426 D45 1.12427 -0.00185 0.00000 -0.00251 -0.00251 1.12175 D46 3.13297 -0.00078 0.00000 -0.00142 -0.00141 3.13156 D47 0.84337 -0.00102 0.00000 -0.00134 -0.00135 0.84202 D48 -1.43723 0.00063 0.00000 0.00150 0.00150 -1.43573 D49 2.81855 -0.00238 0.00000 -0.00321 -0.00321 2.81534 D50 -1.32737 0.00891 0.00000 0.01290 0.01289 -1.31448 D51 2.67523 0.01055 0.00000 0.01573 0.01574 2.69096 D52 0.64782 0.00754 0.00000 0.01102 0.01103 0.65885 D53 2.95695 -0.00256 0.00000 -0.00399 -0.00399 2.95295 D54 0.67636 -0.00092 0.00000 -0.00115 -0.00115 0.67521 D55 -1.35105 -0.00393 0.00000 -0.00587 -0.00586 -1.35691 D56 2.94341 -0.00055 0.00000 -0.00046 -0.00048 2.94292 D57 -1.15478 -0.00209 0.00000 -0.00338 -0.00343 -1.15821 D58 0.90187 0.00250 0.00000 0.00361 0.00368 0.90555 D59 -1.02480 0.00304 0.00000 0.00390 0.00390 -1.02090 D60 1.26613 -0.00167 0.00000 -0.00235 -0.00235 1.26377 D61 -3.03081 0.00122 0.00000 0.00148 0.00149 -3.02932 D62 -3.06240 -0.00074 0.00000 -0.00130 -0.00130 -3.06370 D63 1.10751 -0.00131 0.00000 -0.00223 -0.00222 1.10529 D64 -0.93726 -0.00056 0.00000 -0.00106 -0.00105 -0.93830 D65 0.97291 -0.00046 0.00000 -0.00054 -0.00054 0.97237 D66 -1.14037 -0.00103 0.00000 -0.00146 -0.00146 -1.14183 D67 3.09805 -0.00028 0.00000 -0.00029 -0.00029 3.09776 D68 -1.01039 0.00110 0.00000 0.00170 0.00169 -1.00870 D69 -3.12367 0.00053 0.00000 0.00078 0.00077 -3.12289 D70 1.11475 0.00128 0.00000 0.00195 0.00195 1.11670 D71 1.00655 0.00131 0.00000 0.00151 0.00152 1.00808 D72 3.11989 -0.00654 0.00000 -0.00927 -0.00927 3.11062 D73 -1.16255 0.00213 0.00000 0.00301 0.00301 -1.15955 D74 -3.12304 0.00045 0.00000 0.00004 0.00007 -3.12296 D75 1.01966 0.00083 0.00000 0.00150 0.00149 1.02116 D76 -1.01545 -0.00285 0.00000 -0.00410 -0.00412 -1.01958 D77 2.81272 -0.00022 0.00000 -0.00019 -0.00020 2.81252 D78 -1.34571 -0.00002 0.00000 0.00015 0.00015 -1.34556 D79 0.72141 0.00197 0.00000 0.00282 0.00282 0.72423 D80 3.05854 -0.00171 0.00000 -0.00215 -0.00217 3.05637 D81 0.96193 -0.01461 0.00000 -0.02089 -0.02006 0.94187 D82 -1.16022 0.01796 0.00000 0.02555 0.02474 -1.13548 D83 -3.08329 0.01810 0.00000 0.02441 0.02408 -3.05921 D84 1.10273 0.00596 0.00000 0.00747 0.00774 1.11048 D85 -0.95341 -0.03085 0.00000 -0.04227 -0.04221 -0.99562 D86 3.12703 -0.02082 0.00000 -0.02783 -0.02757 3.09946 D87 -1.08323 -0.00353 0.00000 -0.00426 -0.00455 -1.08778 D88 0.98100 0.03133 0.00000 0.04277 0.04280 1.02380 Item Value Threshold Converged? Maximum Force 0.197480 0.002500 NO RMS Force 0.029884 0.001667 NO Maximum Displacement 0.252121 0.010000 NO RMS Displacement 0.043813 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473671 0.000000 3 O 2.332809 1.231779 0.000000 4 N 2.411336 1.328687 2.245099 0.000000 5 C 3.782978 2.485706 2.897108 1.419538 0.000000 6 C 4.690322 3.491243 3.869097 2.437366 1.557900 7 C 6.165719 4.931018 5.220091 3.810962 2.622052 8 C 6.571731 5.425982 5.861128 4.181707 2.987311 9 O 5.975098 4.818251 5.203930 3.674075 2.483897 10 C 4.594791 3.531253 4.076425 2.405439 1.550279 11 O 4.651843 3.680907 4.054675 2.952251 2.421543 12 C 6.928179 6.029202 6.711689 4.703864 3.853809 13 O 7.699301 6.867290 7.571747 5.562537 4.740435 14 P 8.830400 8.142496 8.936247 6.841877 6.155665 15 O 9.509666 8.847503 9.611424 7.602555 6.915542 16 O 8.514378 8.051664 8.996141 6.787278 6.389662 17 O 9.912240 9.134505 9.859932 7.808681 6.997988 18 O 6.855242 5.477127 5.448380 4.567094 3.253294 19 O 4.837668 3.619350 3.662537 3.013260 2.440205 20 H 1.092053 2.110151 2.641428 3.139517 4.406679 21 H 1.092322 2.115078 2.673254 3.116977 4.448018 22 H 1.096003 2.157788 3.257648 2.551527 3.956436 23 H 2.497533 1.959763 3.079723 0.973766 2.029381 24 H 4.117696 2.673954 2.596849 2.090218 1.094632 25 H 4.578498 3.651289 4.296056 2.537600 2.175989 26 H 6.781640 5.646093 5.994754 4.528208 3.523175 27 H 7.592298 6.388726 6.710202 5.190852 3.909938 28 H 4.533638 3.759764 4.571588 2.560415 2.200216 29 H 5.405619 4.563421 5.005098 3.780321 3.252371 30 H 6.139271 5.402668 6.232027 4.082100 3.533402 31 H 7.626958 6.727079 7.381211 5.416733 4.568561 32 H 9.257606 8.872608 9.850396 7.627026 7.286521 33 H 10.697627 9.974596 10.733469 8.649867 7.886626 34 H 7.783667 6.423737 6.421357 5.458605 4.129887 35 H 5.214772 3.863223 3.626158 3.385314 2.588422 6 7 8 9 10 6 C 0.000000 7 C 1.549573 0.000000 8 C 2.585367 1.552582 0.000000 9 O 2.888381 2.453443 1.433459 0.000000 10 C 2.574457 2.949561 2.443115 1.431377 0.000000 11 O 3.787671 4.202504 3.626844 2.289378 1.414409 12 C 3.366901 2.611763 1.548549 2.501594 3.146581 13 O 4.568947 3.792756 2.392453 2.866782 3.644465 14 P 5.938739 5.171728 3.854759 4.349327 5.035096 15 O 6.955904 6.203586 4.736202 4.881803 5.586965 16 O 6.161568 5.699770 4.589049 5.069810 5.390145 17 O 6.493850 5.474129 4.336175 5.163503 6.051243 18 O 2.446760 1.429203 2.438925 3.020383 3.698095 19 O 1.424603 2.436701 3.810665 4.124342 3.796693 20 H 5.520183 6.935107 7.220030 6.443218 5.038737 21 H 5.104378 6.640440 7.240771 6.784212 5.459713 22 H 4.773766 6.191735 6.446698 5.920626 4.529305 23 H 2.736333 4.039776 4.255317 3.876457 2.602208 24 H 2.164404 3.000659 3.475594 2.815848 2.145529 25 H 1.095295 2.143373 2.956271 3.429948 2.980243 26 H 2.161195 1.097166 2.184277 3.387636 3.891980 27 H 3.481605 2.151032 1.095144 2.006509 3.313646 28 H 2.984844 3.422201 2.760599 2.070863 1.097872 29 H 4.474206 4.667079 3.779194 2.410509 1.922024 30 H 3.135234 2.902360 2.189827 2.826546 2.942560 31 H 3.735023 2.788659 2.156959 3.411559 4.110932 32 H 7.030477 6.568011 5.486132 5.988595 6.297513 33 H 7.361596 6.356531 5.255266 6.076423 6.933907 34 H 3.263070 1.934605 2.611353 3.422185 4.356735 35 H 1.933583 2.595370 3.930027 4.091157 3.899702 11 12 13 14 15 11 O 0.000000 12 C 4.377317 0.000000 13 O 4.572828 1.373502 0.000000 14 P 5.872677 2.614698 1.505923 0.000000 15 O 6.117306 3.775914 2.434600 1.464213 0.000000 16 O 6.281559 3.121183 2.457180 1.507356 2.437195 17 O 7.006643 3.177951 2.440802 1.508183 2.430190 18 O 4.660721 3.793478 4.781884 6.179815 7.074002 19 O 4.803222 4.680382 5.928323 7.285520 8.338968 20 H 4.785452 7.632047 8.278964 9.403362 9.945883 21 H 5.633988 7.594306 8.476694 9.603491 10.377653 22 H 4.706957 6.559858 7.266678 8.268477 8.953308 23 H 3.291643 4.445149 5.270290 6.416647 7.218453 24 H 2.535340 4.622618 5.444037 6.914636 7.580875 25 H 4.281024 3.212667 4.476176 5.688663 6.818707 26 H 5.215804 2.720121 4.004857 5.197811 6.393107 27 H 4.288623 2.116860 2.572057 3.903490 4.659167 28 H 2.025947 2.880210 3.281687 4.501037 5.091629 29 H 0.976581 4.343601 4.239276 5.413125 5.455851 30 H 4.218967 1.095449 2.024135 3.039299 4.202757 31 H 5.399182 1.097386 2.048488 2.859906 4.199185 32 H 7.157895 4.001076 3.320854 2.130768 2.776689 33 H 7.868778 4.056478 3.308953 2.133611 2.762593 34 H 5.323339 3.847627 4.729877 6.023894 6.911544 35 H 4.726779 5.056306 6.216875 7.643312 8.601091 16 17 18 19 20 16 O 0.000000 17 O 2.461342 0.000000 18 O 6.912417 6.350867 0.000000 19 O 7.497501 7.715639 2.714241 0.000000 20 H 9.124314 10.566972 7.539324 5.699981 0.000000 21 H 9.233597 10.606560 7.289503 4.985408 1.773650 22 H 7.802493 9.394224 7.076226 5.150706 1.761920 23 H 6.174304 7.434188 5.032034 3.502852 3.304333 24 H 7.301401 7.703000 3.133055 2.569072 4.588799 25 H 5.659983 6.259758 3.328686 2.017752 5.513397 26 H 5.633818 5.256540 2.020658 2.774152 7.642629 27 H 4.926301 4.116712 2.501289 4.531278 8.201879 28 H 4.602994 5.654417 4.449142 4.307476 5.021126 29 H 5.886499 6.624956 5.171934 5.608004 5.485398 30 H 3.028456 3.828074 4.258758 4.480601 6.879806 31 H 3.313365 2.900405 3.915087 4.870085 8.414723 32 H 0.924126 2.750340 7.781056 8.343092 9.863892 33 H 2.763056 0.923939 7.232946 8.568222 11.355722 34 H 6.888019 5.984126 0.976245 3.573604 8.473900 35 H 8.016346 8.056888 2.359940 0.977782 5.953175 21 22 23 24 25 21 H 0.000000 22 H 1.765089 0.000000 23 H 3.207457 2.206440 0.000000 24 H 4.736563 4.536967 2.930099 0.000000 25 H 4.932087 4.447644 2.448000 3.045537 0.000000 26 H 7.149175 6.731047 4.617244 3.989596 2.336753 27 H 8.263831 7.510146 5.327793 4.195970 3.945187 28 H 5.421097 4.207295 2.330293 3.058213 2.989070 29 H 6.427761 5.330134 3.950804 3.448851 4.883403 30 H 6.786994 5.666041 3.645367 4.477511 2.694768 31 H 8.187580 7.257896 5.148042 5.311953 3.483884 32 H 9.956643 8.490509 6.967899 8.213399 6.475260 33 H 11.382131 10.130485 8.228008 8.613478 7.070645 34 H 8.227660 7.951137 5.850572 4.057429 4.006763 35 H 5.409694 5.663667 4.053353 2.304425 2.814674 26 27 28 29 30 26 H 0.000000 27 H 2.602637 0.000000 28 H 4.165406 3.718113 0.000000 29 H 5.635221 4.321266 2.220030 0.000000 30 H 3.019337 3.044028 2.379281 4.266095 0.000000 31 H 2.458542 2.441510 3.886862 5.417381 1.765319 32 H 6.431300 5.774805 5.478685 6.729538 3.898543 33 H 6.074051 5.021746 6.483106 7.450186 4.622064 34 H 2.169858 2.287600 5.038007 5.707104 4.512564 35 H 3.119493 4.494776 4.619474 5.554759 5.013656 31 32 33 34 35 31 H 0.000000 32 H 4.068736 0.000000 33 H 3.711636 2.740672 0.000000 34 H 3.786953 7.717456 6.831467 0.000000 35 H 5.298301 8.891124 8.937044 3.267490 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.660154 -2.435253 -1.030359 2 6 0 4.183302 -1.221897 -0.343274 3 8 0 4.991624 -0.538702 0.286917 4 7 0 2.896350 -0.903685 -0.432169 5 6 0 2.168051 0.108600 0.246025 6 6 0 1.695959 1.190390 -0.770791 7 6 0 0.501164 2.057572 -0.300009 8 6 0 -0.593525 1.232915 0.429449 9 8 0 -0.002528 0.383964 1.421825 10 6 0 0.973172 -0.561621 0.971583 11 8 0 1.442634 -1.251274 2.113746 12 6 0 -1.590337 0.507106 -0.507340 13 8 0 -2.567553 -0.105242 0.238708 14 15 0 -3.933302 -0.599923 -0.158563 15 8 0 -4.566263 -1.288817 0.967805 16 8 0 -3.801144 -1.535545 -1.332986 17 8 0 -4.766751 0.591805 -0.558265 18 8 0 0.956131 3.112361 0.550312 19 8 0 2.792948 2.026495 -1.127215 20 1 0 5.128044 -3.108433 -0.308910 21 1 0 5.399179 -2.171395 -1.790220 22 1 0 3.860907 -2.996315 -1.527989 23 1 0 2.365582 -1.449087 -1.039658 24 1 0 2.774618 0.603070 1.011396 25 1 0 1.387438 0.696176 -1.698282 26 1 0 0.070016 2.554686 -1.177940 27 1 0 -1.203920 1.936249 1.005713 28 1 0 0.485128 -1.306251 0.329195 29 1 0 0.652527 -1.662630 2.514030 30 1 0 -1.072365 -0.239575 -1.119044 31 1 0 -2.014612 1.251411 -1.193092 32 1 0 -4.553098 -1.880026 -1.745183 33 1 0 -5.630816 0.481639 -0.866352 34 1 0 0.193287 3.712874 0.652821 35 1 0 3.062744 2.475004 -0.301318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5994936 0.1571166 0.1418961 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1795.6961862545 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.58102000 A.U. after 13 cycles Convg = 0.4865D-08 -V/T = 2.0067 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.099274691 RMS 0.015130331 Step number 2 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00366 0.00444 0.01173 0.01301 Eigenvalues --- 0.01323 0.01360 0.01459 0.01642 0.02137 Eigenvalues --- 0.02224 0.02474 0.02797 0.02958 0.03080 Eigenvalues --- 0.04032 0.04400 0.04571 0.04653 0.05003 Eigenvalues --- 0.05176 0.05262 0.05326 0.05496 0.05504 Eigenvalues --- 0.05808 0.05922 0.05933 0.06038 0.06881 Eigenvalues --- 0.07341 0.07436 0.07582 0.07785 0.09447 Eigenvalues --- 0.11214 0.11584 0.11866 0.13547 0.13900 Eigenvalues --- 0.14900 0.15139 0.15355 0.15960 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16080 0.17275 0.17622 0.18835 Eigenvalues --- 0.19354 0.20296 0.21929 0.22003 0.22471 Eigenvalues --- 0.22538 0.24900 0.25000 0.25087 0.25543 Eigenvalues --- 0.26389 0.26699 0.27135 0.27338 0.34131 Eigenvalues --- 0.34205 0.34282 0.34299 0.34307 0.34387 Eigenvalues --- 0.34432 0.34523 0.34637 0.34651 0.37643 Eigenvalues --- 0.38367 0.38725 0.41044 0.41298 0.41673 Eigenvalues --- 0.45014 0.50860 0.50898 0.51320 0.56808 Eigenvalues --- 0.61953 0.68572 0.76902 0.78530 0.82569 Eigenvalues --- 0.93944 0.95174 0.99488 1.014751000.00000 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 DIIS coeff's: 2.04856 -1.04856 Cosine: 0.984 > 0.970 Length: 1.017 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.207 Iteration 1 RMS(Cart)= 0.07383452 RMS(Int)= 0.00155524 Iteration 2 RMS(Cart)= 0.00295192 RMS(Int)= 0.00019350 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00019350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78484 0.02795 0.01070 0.00380 0.01451 2.79934 R2 2.06368 0.00072 0.00022 0.00030 0.00052 2.06420 R3 2.06419 0.00108 0.00038 0.00031 0.00069 2.06488 R4 2.07115 0.00204 0.00108 -0.00042 0.00066 2.07181 R5 2.32773 -0.00018 0.00276 -0.00453 -0.00176 2.32596 R6 2.51085 0.03916 0.01381 -0.00116 0.01265 2.52350 R7 2.68254 0.01808 0.00646 0.00221 0.00867 2.69121 R8 1.84015 0.03839 0.01562 -0.00372 0.01190 1.85205 R9 2.94401 -0.00049 -0.00012 -0.00420 -0.00454 2.93946 R10 2.92960 -0.00485 -0.00178 -0.00332 -0.00510 2.92451 R11 2.06855 -0.00148 -0.00055 -0.00034 -0.00089 2.06766 R12 2.92827 -0.00748 -0.00291 -0.00484 -0.00791 2.92036 R13 2.69211 -0.00656 -0.00202 -0.00188 -0.00390 2.68821 R14 2.06981 0.00093 0.00027 0.00042 0.00069 2.07050 R15 2.93395 -0.00696 -0.00236 -0.00157 -0.00392 2.93004 R16 2.70080 0.00070 0.00054 -0.00059 -0.00005 2.70075 R17 2.07334 0.00316 0.00113 0.00085 0.00198 2.07532 R18 2.70884 -0.01160 -0.00386 -0.00045 -0.00408 2.70477 R19 2.92633 -0.00677 -0.00208 -0.00396 -0.00603 2.92030 R20 2.06952 0.00095 0.00027 0.00045 0.00072 2.07024 R21 2.70491 -0.00949 -0.00317 -0.00051 -0.00353 2.70138 R22 2.67285 -0.01344 -0.00438 -0.00316 -0.00754 2.66531 R23 2.07468 0.00530 0.00172 0.00187 0.00359 2.07827 R24 1.84547 -0.00451 -0.00154 -0.00045 -0.00199 1.84348 R25 2.59554 0.03945 0.01340 0.00236 0.01575 2.61130 R26 2.07010 0.00211 0.00118 -0.00058 0.00059 2.07069 R27 2.07376 0.00114 0.00084 -0.00086 -0.00003 2.07373 R28 2.84578 0.07393 0.02075 0.00021 0.02096 2.86674 R29 2.76696 0.02654 0.00999 -0.00441 0.00559 2.77255 R30 2.84849 0.09927 0.02684 0.00023 0.02707 2.87556 R31 2.85005 0.09883 0.02694 -0.00004 0.02690 2.87695 R32 1.74634 0.04678 0.01799 -0.00555 0.01244 1.75878 R33 1.74599 0.04683 0.01800 -0.00556 0.01244 1.75843 R34 1.84484 -0.00749 -0.00257 -0.00074 -0.00331 1.84153 R35 1.84774 -0.00597 -0.00202 -0.00066 -0.00268 1.84506 A1 1.91577 -0.00293 -0.00093 -0.00422 -0.00516 1.91060 A2 1.92236 -0.00177 -0.00049 -0.00303 -0.00354 1.91883 A3 1.97928 0.00371 0.00188 0.00256 0.00444 1.98371 A4 1.89504 -0.00061 -0.00041 -0.00276 -0.00321 1.89184 A5 1.87217 0.00097 0.00002 0.00378 0.00380 1.87598 A6 1.87673 0.00061 -0.00011 0.00375 0.00364 1.88037 A7 2.07471 0.01060 0.00317 0.00736 0.01052 2.08523 A8 2.07078 -0.01175 -0.00407 -0.00627 -0.01034 2.06044 A9 2.13768 0.00115 0.00090 -0.00107 -0.00017 2.13751 A10 2.25979 -0.02004 -0.00667 -0.01408 -0.02074 2.23905 A11 2.02144 0.01089 0.00403 0.00606 0.01009 2.03153 A12 2.00183 0.00916 0.00263 0.00805 0.01068 2.01251 A13 1.91646 0.00076 0.00040 0.00920 0.00986 1.92632 A14 1.88677 0.00449 0.00171 0.01236 0.01431 1.90108 A15 1.95183 -0.00641 -0.00229 -0.01840 -0.02080 1.93103 A16 1.95207 -0.00207 -0.00095 -0.00672 -0.00839 1.94368 A17 1.88663 0.00270 0.00094 0.00260 0.00367 1.89029 A18 1.87040 0.00032 0.00011 0.00016 0.00047 1.87088 A19 2.00860 -0.00296 -0.00077 -0.01749 -0.01906 1.98954 A20 1.91505 0.00512 0.00172 0.01101 0.01316 1.92821 A21 1.90152 -0.00152 -0.00056 -0.00121 -0.00170 1.89982 A22 1.91909 -0.00050 -0.00026 0.00812 0.00819 1.92729 A23 1.86773 0.00248 0.00075 0.00327 0.00416 1.87189 A24 1.84404 -0.00277 -0.00097 -0.00301 -0.00412 1.83992 A25 1.97050 0.00203 0.00059 -0.01276 -0.01281 1.95769 A26 1.92658 -0.01013 -0.00363 -0.01542 -0.01892 1.90766 A27 1.88962 -0.00095 -0.00046 0.00215 0.00194 1.89156 A28 1.91444 0.00421 0.00160 0.00070 0.00203 1.91647 A29 1.91723 -0.00174 -0.00054 0.00460 0.00421 1.92144 A30 1.84085 0.00683 0.00255 0.02332 0.02576 1.86661 A31 1.92745 0.00257 0.00094 0.00068 0.00130 1.92875 A32 2.00269 -0.00546 -0.00151 -0.00831 -0.00976 1.99293 A33 1.87454 0.00173 0.00053 0.00588 0.00649 1.88103 A34 1.98954 0.00071 -0.00011 -0.00463 -0.00465 1.98488 A35 1.81921 -0.00262 -0.00098 0.00093 -0.00002 1.81919 A36 1.83440 0.00347 0.00124 0.00766 0.00888 1.84327 A37 2.04262 -0.00092 -0.00063 -0.00007 -0.00079 2.04183 A38 1.96817 0.00244 0.00102 -0.00714 -0.00641 1.96176 A39 1.91018 -0.00556 -0.00215 -0.00312 -0.00514 1.90504 A40 1.94121 -0.00290 -0.00093 -0.00401 -0.00493 1.93628 A41 1.86957 -0.00077 -0.00044 0.00104 0.00068 1.87025 A42 1.90614 0.00064 0.00022 0.00048 0.00070 1.90684 A43 1.86433 0.00646 0.00238 0.01412 0.01645 1.88078 A44 1.84194 0.00279 0.00052 0.00493 0.00546 1.84740 A45 1.91596 -0.00397 -0.00083 -0.00572 -0.00655 1.90942 A46 1.93148 0.00241 0.00025 0.00633 0.00656 1.93804 A47 1.88494 0.00061 -0.00044 0.00403 0.00357 1.88851 A48 1.91329 0.00049 0.00047 -0.00364 -0.00316 1.91013 A49 1.94630 0.00106 0.00068 -0.00370 -0.00302 1.94328 A50 1.87148 -0.00045 -0.00011 0.00312 0.00298 1.87446 A51 2.27629 -0.00327 0.00172 -0.01133 -0.00961 2.26668 A52 1.92161 0.01300 0.00470 0.01349 0.01852 1.94013 A53 1.90701 -0.02315 -0.00897 -0.02051 -0.03013 1.87689 A54 1.88760 -0.01931 -0.00732 -0.01889 -0.02691 1.86069 A55 1.92327 0.01426 0.00526 0.01750 0.02279 1.94607 A56 1.91426 0.01595 0.00611 0.01840 0.02452 1.93878 A57 1.90967 -0.00158 0.00038 -0.01096 -0.01165 1.89802 A58 2.10314 -0.00365 0.00158 -0.01711 -0.01553 2.08761 A59 2.10710 -0.00421 0.00141 -0.01779 -0.01638 2.09072 A60 1.84180 0.00793 0.00285 0.00763 0.01048 1.85228 A61 1.84456 0.00295 0.00100 0.00312 0.00412 1.84868 D1 1.00681 -0.00196 -0.00075 -0.00490 -0.00564 1.00117 D2 -2.13940 -0.00137 -0.00051 -0.00026 -0.00075 -2.14014 D3 -1.07884 0.00172 0.00065 0.00302 0.00365 -1.07518 D4 2.05814 0.00230 0.00089 0.00766 0.00855 2.06669 D5 3.10031 -0.00032 -0.00013 -0.00136 -0.00150 3.09881 D6 -0.04590 0.00026 0.00011 0.00328 0.00339 -0.04250 D7 3.00527 0.00211 0.00077 0.01292 0.01370 3.01897 D8 -0.11829 0.00195 0.00073 0.01081 0.01155 -0.10674 D9 -0.14111 0.00274 0.00103 0.01776 0.01878 -0.12233 D10 3.01852 0.00258 0.00100 0.01564 0.01663 3.03515 D11 1.97868 -0.00036 -0.00006 -0.00320 -0.00310 1.97558 D12 -2.17058 0.00041 0.00010 0.00202 0.00197 -2.16862 D13 -0.11561 -0.00012 -0.00002 -0.00073 -0.00076 -0.11637 D14 -1.18078 -0.00019 -0.00001 -0.00112 -0.00097 -1.18175 D15 0.95314 0.00058 0.00015 0.00410 0.00410 0.95724 D16 3.00811 0.00005 0.00003 0.00135 0.00137 3.00948 D17 2.77722 0.00481 0.00176 0.08886 0.09056 2.86778 D18 -1.33091 0.00606 0.00224 0.09546 0.09765 -1.23326 D19 0.68017 0.00471 0.00172 0.09723 0.09900 0.77917 D20 0.68259 -0.00001 -0.00004 0.07150 0.07137 0.75396 D21 2.85765 0.00125 0.00043 0.07810 0.07846 2.93610 D22 -1.41445 -0.00010 -0.00008 0.07987 0.07981 -1.33465 D23 -1.37244 -0.00088 -0.00022 0.07357 0.07338 -1.29906 D24 0.80262 0.00037 0.00026 0.08017 0.08046 0.88309 D25 2.81371 -0.00098 -0.00025 0.08194 0.08181 2.89552 D26 -2.89931 -0.00512 -0.00199 -0.05200 -0.05388 -2.95320 D27 1.30475 -0.00194 -0.00063 -0.04664 -0.04725 1.25750 D28 -0.75111 -0.00466 -0.00164 -0.05965 -0.06131 -0.81241 D29 -0.78738 -0.00248 -0.00094 -0.03652 -0.03731 -0.82469 D30 -2.86650 0.00070 0.00041 -0.03116 -0.03068 -2.89718 D31 1.36083 -0.00202 -0.00060 -0.04417 -0.04473 1.31609 D32 1.27733 -0.00016 -0.00027 -0.03706 -0.03730 1.24003 D33 -0.80179 0.00302 0.00109 -0.03170 -0.03067 -0.83246 D34 -2.85765 0.00029 0.00007 -0.04471 -0.04472 -2.90237 D35 -0.72078 0.00140 0.00050 -0.06562 -0.06495 -0.78573 D36 1.42899 0.00077 0.00030 -0.08542 -0.08491 1.34408 D37 -2.84734 0.00295 0.00113 -0.06465 -0.06333 -2.91067 D38 -2.89372 -0.00280 -0.00101 -0.07370 -0.07465 -2.96837 D39 -0.74395 -0.00342 -0.00122 -0.09351 -0.09461 -0.83856 D40 1.26290 -0.00125 -0.00039 -0.07273 -0.07302 1.18988 D41 1.39475 -0.00063 -0.00015 -0.07598 -0.07618 1.31857 D42 -2.73867 -0.00125 -0.00036 -0.09578 -0.09614 -2.83481 D43 -0.73182 0.00092 0.00047 -0.07501 -0.07456 -0.80637 D44 -1.10426 -0.00153 -0.00062 -0.01981 -0.02022 -1.12448 D45 1.12175 -0.00197 -0.00055 -0.02837 -0.02913 1.09262 D46 3.13156 -0.00079 -0.00031 -0.02225 -0.02254 3.10901 D47 0.84202 -0.00111 -0.00029 0.02887 0.02858 0.87060 D48 -1.43573 0.00033 0.00033 0.04212 0.04242 -1.39331 D49 2.81534 -0.00199 -0.00070 0.03346 0.03273 2.84807 D50 -1.31448 0.00745 0.00280 0.05740 0.06029 -1.25418 D51 2.69096 0.00890 0.00342 0.07066 0.07414 2.76510 D52 0.65885 0.00658 0.00239 0.06200 0.06445 0.72329 D53 2.95295 -0.00220 -0.00087 0.02627 0.02541 2.97836 D54 0.67521 -0.00075 -0.00025 0.03953 0.03925 0.71446 D55 -1.35691 -0.00307 -0.00127 0.03087 0.02956 -1.32735 D56 2.94292 -0.00026 -0.00010 0.01292 0.01297 2.95589 D57 -1.15821 -0.00178 -0.00074 -0.01360 -0.01468 -1.17289 D58 0.90555 0.00210 0.00080 0.00511 0.00609 0.91164 D59 -1.02090 0.00274 0.00085 0.00741 0.00831 -1.01259 D60 1.26377 -0.00196 -0.00051 -0.00770 -0.00817 1.25560 D61 -3.02932 0.00095 0.00032 -0.00021 0.00018 -3.02913 D62 -3.06370 -0.00080 -0.00028 -0.02155 -0.02188 -3.08558 D63 1.10529 -0.00036 -0.00048 -0.01733 -0.01785 1.08744 D64 -0.93830 -0.00153 -0.00023 -0.02701 -0.02730 -0.96561 D65 0.97237 -0.00006 -0.00012 -0.01032 -0.01039 0.96198 D66 -1.14183 0.00038 -0.00032 -0.00611 -0.00636 -1.14819 D67 3.09776 -0.00079 -0.00006 -0.01578 -0.01581 3.08195 D68 -1.00870 0.00064 0.00037 -0.01379 -0.01342 -1.02212 D69 -3.12289 0.00108 0.00017 -0.00957 -0.00939 -3.13229 D70 1.11670 -0.00008 0.00042 -0.01925 -0.01884 1.09786 D71 1.00808 0.00043 0.00033 -0.00639 -0.00621 1.00186 D72 3.11062 -0.00552 -0.00201 -0.01389 -0.01597 3.09466 D73 -1.15955 0.00197 0.00065 0.00347 0.00412 -1.15543 D74 -3.12296 0.00016 0.00002 -0.01125 -0.01130 -3.13427 D75 1.02116 0.00095 0.00032 -0.00138 -0.00094 1.02022 D76 -1.01958 -0.00262 -0.00090 -0.00950 -0.01044 -1.03001 D77 2.81252 -0.00015 -0.00004 0.00249 0.00245 2.81497 D78 -1.34556 0.00061 0.00003 0.00434 0.00438 -1.34118 D79 0.72423 0.00103 0.00061 0.00358 0.00418 0.72841 D80 3.05637 -0.00092 -0.00047 0.00105 0.00056 3.05693 D81 0.94187 -0.01196 -0.00436 -0.01599 -0.01967 0.92220 D82 -1.13548 0.01434 0.00537 0.01984 0.02455 -1.11092 D83 -3.05921 0.01421 0.00523 0.01332 0.01814 -3.04107 D84 1.11048 0.00396 0.00168 -0.00126 0.00059 1.11106 D85 -0.99562 -0.02371 -0.00917 -0.02803 -0.03696 -1.03258 D86 3.09946 -0.01593 -0.00599 -0.01373 -0.01936 3.08010 D87 -1.08778 -0.00247 -0.00099 0.00203 0.00088 -1.08690 D88 1.02380 0.02410 0.00929 0.02822 0.03732 1.06112 Item Value Threshold Converged? Maximum Force 0.099275 0.002500 NO RMS Force 0.015130 0.001667 NO Maximum Displacement 0.363135 0.010000 NO RMS Displacement 0.074385 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481349 0.000000 3 O 2.345992 1.230847 0.000000 4 N 2.416266 1.335380 2.250123 0.000000 5 C 3.788586 2.483563 2.882691 1.424128 0.000000 6 C 4.703046 3.497097 3.863723 2.447425 1.555497 7 C 6.174803 4.911948 5.153823 3.819086 2.600513 8 C 6.609449 5.428192 5.811511 4.203682 2.971555 9 O 5.994784 4.811027 5.153521 3.685570 2.474797 10 C 4.623934 3.542667 4.062637 2.419236 1.547582 11 O 4.637795 3.657288 4.017450 2.931748 2.411724 12 C 7.000887 6.055409 6.688326 4.730707 3.826368 13 O 7.766270 6.886704 7.542477 5.579116 4.709094 14 P 8.919330 8.178986 8.925900 6.866720 6.131194 15 O 9.607362 8.898636 9.619972 7.642067 6.916608 16 O 8.584128 8.062184 8.966346 6.770626 6.318925 17 O 9.976647 9.142089 9.813536 7.810700 6.947163 18 O 6.744124 5.340167 5.249849 4.484966 3.162444 19 O 4.775835 3.578784 3.649469 2.979403 2.447750 20 H 1.092327 2.113344 2.650695 3.142614 4.410701 21 H 1.092686 2.119534 2.684438 3.123527 4.450696 22 H 1.096354 2.167904 3.269880 2.555706 3.968127 23 H 2.507506 1.976745 3.094526 0.980062 2.044991 24 H 4.093756 2.640093 2.545572 2.079387 1.094160 25 H 4.660514 3.723183 4.363169 2.583195 2.172887 26 H 6.828287 5.656784 5.951843 4.563142 3.515745 27 H 7.617653 6.377716 6.640607 5.207440 3.895276 28 H 4.614012 3.813468 4.599786 2.595880 2.195700 29 H 5.412736 4.554181 4.972966 3.773761 3.245596 30 H 6.235359 5.450619 6.236892 4.117985 3.508117 31 H 7.716095 6.766560 7.367798 5.458342 4.552697 32 H 9.334948 8.889112 9.828224 7.612649 7.218933 33 H 10.768355 9.987025 10.693155 8.653295 7.837678 34 H 7.693292 6.299273 6.218134 5.396710 4.050455 35 H 5.120247 3.787045 3.555417 3.347476 2.610969 6 7 8 9 10 6 C 0.000000 7 C 1.545388 0.000000 8 C 2.569142 1.550508 0.000000 9 O 2.883820 2.451074 1.431302 0.000000 10 C 2.562914 2.941674 2.439090 1.429511 0.000000 11 O 3.776207 4.186741 3.619727 2.285248 1.410420 12 C 3.313302 2.599154 1.545357 2.493325 3.131546 13 O 4.520802 3.787902 2.390887 2.849587 3.617360 14 P 5.890824 5.174868 3.862449 4.343928 5.015976 15 O 6.934757 6.230700 4.769534 4.906126 5.593578 16 O 6.048179 5.651100 4.560077 5.036938 5.337207 17 O 6.415172 5.441080 4.309985 5.137118 6.014492 18 O 2.427098 1.429177 2.438913 2.985829 3.636417 19 O 1.422541 2.438495 3.809266 4.150248 3.802905 20 H 5.529955 6.932746 7.247400 6.453832 5.065341 21 H 5.117167 6.645224 7.274778 6.799486 5.485431 22 H 4.791373 6.232790 6.521034 5.969769 4.573712 23 H 2.759952 4.093900 4.324970 3.922567 2.633153 24 H 2.164693 2.945096 3.430994 2.788899 2.143191 25 H 1.095660 2.143130 2.904400 3.379243 2.927514 26 H 2.159745 1.098214 2.186316 3.389774 3.896997 27 H 3.476511 2.154380 1.095523 2.004938 3.310293 28 H 2.947933 3.409699 2.756425 2.071190 1.099772 29 H 4.464060 4.659775 3.780882 2.410177 1.921570 30 H 3.066150 2.885754 2.191984 2.826170 2.933828 31 H 3.696891 2.788775 2.156828 3.406223 4.103723 32 H 6.914967 6.519776 5.461100 5.963448 6.251437 33 H 7.279900 6.324305 5.233824 6.057376 6.901882 34 H 3.251858 1.940604 2.626363 3.390869 4.307002 35 H 1.933632 2.588254 3.952579 4.158155 3.946558 11 12 13 14 15 11 O 0.000000 12 C 4.366592 0.000000 13 O 4.550972 1.381838 0.000000 14 P 5.860548 2.626497 1.517013 0.000000 15 O 6.133769 3.806326 2.461880 1.467169 0.000000 16 O 6.246016 3.091686 2.451134 1.521683 2.470765 17 O 6.982628 3.151857 2.437099 1.522417 2.465237 18 O 4.578575 3.799812 4.796321 6.213903 7.129820 19 O 4.820742 4.617418 5.881125 7.228835 8.319369 20 H 4.770137 7.699930 8.341623 9.491884 10.044941 21 H 5.617305 7.666813 8.545287 9.696624 10.478205 22 H 4.702954 6.671697 7.373035 8.396518 9.085296 23 H 3.275684 4.521267 5.329945 6.480229 7.287685 24 H 2.537570 4.575431 5.397588 6.878544 7.576378 25 H 4.231177 3.106653 4.365629 5.572691 6.720456 26 H 5.211019 2.722578 4.015254 5.214711 6.428029 27 H 4.282210 2.121206 2.581454 3.923125 4.706066 28 H 2.035959 2.861804 3.249647 4.473033 5.087416 29 H 0.975529 4.347801 4.229070 5.413206 5.482435 30 H 4.215784 1.095764 2.029330 3.044497 4.225710 31 H 5.392147 1.097372 2.053636 2.864802 4.215953 32 H 7.131923 3.973801 3.320143 2.140399 2.808002 33 H 7.852525 4.032397 3.310191 2.142719 2.794682 34 H 5.244633 3.894546 4.785614 6.107333 7.010255 35 H 4.792136 5.024095 6.211224 7.632162 8.637610 16 17 18 19 20 16 O 0.000000 17 O 2.474368 0.000000 18 O 6.891366 6.370933 0.000000 19 O 7.352047 7.624337 2.741093 0.000000 20 H 9.204612 10.631180 7.407364 5.651737 0.000000 21 H 9.306898 10.672451 7.170838 4.909073 1.772121 22 H 7.910028 9.503432 7.008287 5.076703 1.764887 23 H 6.190699 7.482319 5.005383 3.456533 3.310383 24 H 7.226061 7.634861 2.985594 2.615800 4.563686 25 H 5.474360 6.121168 3.330701 2.013188 5.584511 26 H 5.601259 5.226223 2.040519 2.744681 7.676837 27 H 4.916237 4.103316 2.531082 4.552452 8.213802 28 H 4.539891 5.610996 4.396418 4.269448 5.106286 29 H 5.876030 6.618355 5.105659 5.624901 5.489932 30 H 2.982623 3.797907 4.245780 4.384849 6.975648 31 H 3.277832 2.854285 3.951510 4.811752 8.496614 32 H 0.930706 2.764497 7.765419 8.188090 9.955823 33 H 2.777181 0.930522 7.259033 8.468028 11.429333 34 H 6.925793 6.056816 0.974495 3.590586 8.356809 35 H 7.919271 8.003935 2.361183 0.976364 5.875237 21 22 23 24 25 21 H 0.000000 22 H 1.768019 0.000000 23 H 3.223736 2.212693 0.000000 24 H 4.704835 4.523088 2.932484 0.000000 25 H 5.034803 4.521804 2.496758 3.052936 0.000000 26 H 7.193189 6.814822 4.705476 3.941605 2.363208 27 H 8.284187 7.576916 5.393999 4.148392 3.905238 28 H 5.496622 4.303323 2.381783 3.059365 2.897483 29 H 6.432059 5.353626 3.953804 3.446216 4.826703 30 H 6.883336 5.798052 3.727927 4.439627 2.563022 31 H 8.279275 7.388260 5.242397 5.270413 3.408282 32 H 10.037441 8.604186 6.983271 8.142655 6.286239 33 H 11.454185 10.245271 8.275065 8.549402 6.926131 34 H 8.128505 7.916034 5.855941 3.907553 4.024124 35 H 5.280741 5.573534 4.015304 2.365171 2.811872 26 27 28 29 30 26 H 0.000000 27 H 2.598242 0.000000 28 H 4.169888 3.715367 0.000000 29 H 5.640001 4.321747 2.239426 0.000000 30 H 3.023251 3.050604 2.366466 4.281077 0.000000 31 H 2.471280 2.442011 3.874962 5.422060 1.767495 32 H 6.395180 5.769063 5.421929 6.730542 3.853843 33 H 6.041161 5.014948 6.442258 7.453231 4.589775 34 H 2.203597 2.325208 5.008242 5.645949 4.542460 35 H 3.061384 4.539968 4.625988 5.623045 4.952677 31 32 33 34 35 31 H 0.000000 32 H 4.029176 0.000000 33 H 3.664278 2.752905 0.000000 34 H 3.868695 7.763106 6.912699 0.000000 35 H 5.258578 8.786336 8.877456 3.245474 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.755699 -2.350397 -1.019842 2 6 0 4.211148 -1.160232 -0.326037 3 8 0 4.964428 -0.449540 0.339147 4 7 0 2.906909 -0.902298 -0.451220 5 6 0 2.134723 0.087753 0.220843 6 6 0 1.639317 1.164215 -0.786813 7 6 0 0.497343 2.053546 -0.245323 8 6 0 -0.598969 1.225088 0.472893 9 8 0 -0.010779 0.336966 1.428872 10 6 0 0.948995 -0.601655 0.937624 11 8 0 1.435126 -1.320249 2.049642 12 6 0 -1.599652 0.536287 -0.482259 13 8 0 -2.570020 -0.111081 0.258536 14 15 0 -3.946587 -0.596461 -0.154745 15 8 0 -4.596177 -1.335932 0.933281 16 8 0 -3.774324 -1.463548 -1.393294 17 8 0 -4.749384 0.640998 -0.531528 18 8 0 1.039411 3.022595 0.654485 19 8 0 2.726000 1.967502 -1.231195 20 1 0 5.232253 -3.010196 -0.291323 21 1 0 5.507566 -2.043930 -1.751099 22 1 0 3.995588 -2.937643 -1.548392 23 1 0 2.408160 -1.470821 -1.074560 24 1 0 2.732096 0.586224 0.990166 25 1 0 1.262174 0.661889 -1.684534 26 1 0 0.060823 2.607335 -1.087250 27 1 0 -1.196688 1.915137 1.078480 28 1 0 0.447671 -1.316746 0.269179 29 1 0 0.654340 -1.738035 2.458890 30 1 0 -1.091450 -0.187399 -1.129336 31 1 0 -2.038837 1.304745 -1.130960 32 1 0 -4.526167 -1.785243 -1.837656 33 1 0 -5.614062 0.548013 -0.862521 34 1 0 0.322357 3.658205 0.831893 35 1 0 3.048736 2.442157 -0.441366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6126871 0.1566410 0.1424605 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1796.7956220775 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.60126212 A.U. after 12 cycles Convg = 0.6282D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.083854742 RMS 0.012532207 Step number 3 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00406 0.00460 0.01167 0.01307 Eigenvalues --- 0.01323 0.01359 0.01459 0.01642 0.02134 Eigenvalues --- 0.02223 0.02474 0.02855 0.02942 0.03077 Eigenvalues --- 0.04092 0.04458 0.04608 0.04671 0.05065 Eigenvalues --- 0.05209 0.05323 0.05334 0.05481 0.05501 Eigenvalues --- 0.05863 0.05891 0.06051 0.06172 0.06800 Eigenvalues --- 0.07276 0.07410 0.07450 0.07834 0.09376 Eigenvalues --- 0.10911 0.11562 0.11785 0.13873 0.14228 Eigenvalues --- 0.14781 0.15083 0.15200 0.15869 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16035 0.16166 0.17181 0.17376 0.18634 Eigenvalues --- 0.19457 0.20229 0.21513 0.22012 0.22279 Eigenvalues --- 0.22395 0.24612 0.25008 0.25195 0.25530 Eigenvalues --- 0.26421 0.26639 0.27136 0.27358 0.34135 Eigenvalues --- 0.34204 0.34273 0.34299 0.34317 0.34376 Eigenvalues --- 0.34439 0.34528 0.34636 0.34650 0.37572 Eigenvalues --- 0.38401 0.38597 0.40915 0.41289 0.41564 Eigenvalues --- 0.45130 0.50878 0.50947 0.51320 0.55706 Eigenvalues --- 0.61745 0.66795 0.71820 0.76902 0.81820 Eigenvalues --- 0.93898 0.95005 0.99488 1.027691000.00000 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 Cosine: 0.776 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 5.06788 -4.06788 Cosine: 0.776 > 0.500 Length: 1.287 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.14857465 RMS(Int)= 0.00385499 Iteration 2 RMS(Cart)= 0.00918904 RMS(Int)= 0.00074965 Iteration 3 RMS(Cart)= 0.00002438 RMS(Int)= 0.00074958 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00074958 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79934 0.02281 0.02322 0.00494 0.02816 2.82750 R2 2.06420 0.00068 0.00083 0.00068 0.00151 2.06570 R3 2.06488 0.00092 0.00110 0.00046 0.00156 2.06644 R4 2.07181 0.00126 0.00106 -0.00211 -0.00105 2.07076 R5 2.32596 -0.00087 -0.00282 -0.00198 -0.00480 2.32117 R6 2.52350 0.03191 0.02025 0.00463 0.02488 2.54838 R7 2.69121 0.01390 0.01388 -0.00084 0.01304 2.70425 R8 1.85205 0.03127 0.01904 0.00439 0.02344 1.87549 R9 2.93946 -0.00154 -0.00727 -0.00889 -0.01720 2.92226 R10 2.92451 -0.00389 -0.00816 -0.00252 -0.01096 2.91355 R11 2.06766 -0.00090 -0.00143 0.00151 0.00009 2.06775 R12 2.92036 -0.00674 -0.01266 -0.00540 -0.01869 2.90167 R13 2.68821 -0.00626 -0.00624 -0.00579 -0.01203 2.67618 R14 2.07050 0.00120 0.00111 0.00281 0.00391 2.07441 R15 2.93004 -0.00569 -0.00627 -0.00005 -0.00596 2.92407 R16 2.70075 -0.00058 -0.00008 -0.00567 -0.00575 2.69500 R17 2.07532 0.00220 0.00317 -0.00155 0.00161 2.07694 R18 2.70477 -0.00964 -0.00653 -0.00321 -0.00868 2.69608 R19 2.92030 -0.00523 -0.00966 0.00023 -0.00943 2.91088 R20 2.07024 0.00076 0.00115 0.00013 0.00128 2.07151 R21 2.70138 -0.00731 -0.00565 -0.00020 -0.00518 2.69621 R22 2.66531 -0.01175 -0.01206 -0.00636 -0.01843 2.64688 R23 2.07827 0.00432 0.00575 0.00117 0.00692 2.08519 R24 1.84348 -0.00356 -0.00318 -0.00022 -0.00340 1.84008 R25 2.61130 0.03274 0.02521 0.00759 0.03280 2.64409 R26 2.07069 0.00131 0.00095 -0.00220 -0.00125 2.06944 R27 2.07373 0.00088 -0.00004 -0.00029 -0.00033 2.07340 R28 2.86674 0.06144 0.03355 0.01039 0.04394 2.91068 R29 2.77255 0.01844 0.00894 -0.00404 0.00490 2.77745 R30 2.87556 0.08385 0.04333 0.01613 0.05947 2.93503 R31 2.87695 0.08340 0.04306 0.01590 0.05896 2.93591 R32 1.75878 0.03912 0.01990 0.00746 0.02737 1.78615 R33 1.75843 0.03920 0.01991 0.00758 0.02749 1.78592 R34 1.84153 -0.00561 -0.00529 0.00080 -0.00449 1.83704 R35 1.84506 -0.00428 -0.00429 0.00144 -0.00285 1.84221 A1 1.91060 -0.00226 -0.00827 0.00054 -0.00778 1.90282 A2 1.91883 -0.00141 -0.00566 -0.00073 -0.00646 1.91237 A3 1.98371 0.00264 0.00710 -0.00381 0.00329 1.98700 A4 1.89184 -0.00060 -0.00513 -0.00177 -0.00704 1.88480 A5 1.87598 0.00096 0.00609 0.00373 0.00983 1.88580 A6 1.88037 0.00063 0.00583 0.00217 0.00800 1.88838 A7 2.08523 0.00832 0.01684 0.00066 0.01748 2.10271 A8 2.06044 -0.00953 -0.01655 -0.00284 -0.01942 2.04103 A9 2.13751 0.00121 -0.00027 0.00218 0.00188 2.13940 A10 2.23905 -0.01718 -0.03320 -0.01407 -0.04732 2.19172 A11 2.03153 0.00908 0.01615 0.00423 0.02033 2.05186 A12 2.01251 0.00811 0.01709 0.01004 0.02709 2.03960 A13 1.92632 0.00004 0.01579 -0.01078 0.00635 1.93267 A14 1.90108 0.00371 0.02291 -0.00112 0.02330 1.92438 A15 1.93103 -0.00485 -0.03329 0.00545 -0.02851 1.90252 A16 1.94368 -0.00159 -0.01343 -0.00218 -0.01906 1.92462 A17 1.89029 0.00229 0.00587 0.00337 0.00992 1.90022 A18 1.87088 0.00029 0.00076 0.00588 0.00744 1.87831 A19 1.98954 -0.00252 -0.03052 -0.00720 -0.04119 1.94835 A20 1.92821 0.00370 0.02107 -0.01561 0.00682 1.93503 A21 1.89982 -0.00089 -0.00272 0.01603 0.01388 1.91371 A22 1.92729 -0.00045 0.01312 -0.01207 0.00229 1.92957 A23 1.87189 0.00203 0.00666 0.01052 0.01793 1.88982 A24 1.83992 -0.00191 -0.00660 0.01133 0.00395 1.84387 A25 1.95769 0.00208 -0.02050 0.01806 -0.00491 1.95278 A26 1.90766 -0.00859 -0.03028 -0.00748 -0.03698 1.87068 A27 1.89156 -0.00060 0.00310 0.00104 0.00508 1.89664 A28 1.91647 0.00377 0.00325 0.01035 0.01295 1.92942 A29 1.92144 -0.00164 0.00675 -0.00390 0.00357 1.92501 A30 1.86661 0.00501 0.04123 -0.02007 0.02063 1.88724 A31 1.92875 0.00165 0.00208 0.00303 0.00383 1.93258 A32 1.99293 -0.00438 -0.01562 -0.00136 -0.01660 1.97633 A33 1.88103 0.00161 0.01039 -0.00061 0.01004 1.89107 A34 1.98488 0.00103 -0.00745 0.00462 -0.00244 1.98245 A35 1.81919 -0.00212 -0.00003 -0.00050 -0.00037 1.81882 A36 1.84327 0.00252 0.01421 -0.00593 0.00816 1.85143 A37 2.04183 -0.00061 -0.00127 -0.00093 -0.00284 2.03899 A38 1.96176 0.00168 -0.01027 -0.00176 -0.01390 1.94785 A39 1.90504 -0.00396 -0.00823 0.00601 -0.00130 1.90374 A40 1.93628 -0.00209 -0.00789 0.00218 -0.00574 1.93054 A41 1.87025 -0.00065 0.00109 0.00272 0.00437 1.87463 A42 1.90684 0.00052 0.00112 -0.00194 -0.00059 1.90624 A43 1.88078 0.00469 0.02634 -0.00745 0.01864 1.89943 A44 1.84740 0.00227 0.00873 0.00163 0.01036 1.85776 A45 1.90942 -0.00275 -0.01048 0.00257 -0.00788 1.90154 A46 1.93804 0.00180 0.01050 0.00088 0.01129 1.94933 A47 1.88851 0.00055 0.00572 0.00297 0.00857 1.89709 A48 1.91013 0.00027 -0.00506 -0.00220 -0.00720 1.90293 A49 1.94328 0.00056 -0.00483 -0.00511 -0.00991 1.93337 A50 1.87446 -0.00034 0.00476 0.00085 0.00541 1.87987 A51 2.26668 -0.00471 -0.01539 -0.01962 -0.03500 2.23168 A52 1.94013 0.01071 0.02964 0.00305 0.03349 1.97362 A53 1.87689 -0.01856 -0.04822 0.00306 -0.04712 1.82977 A54 1.86069 -0.01534 -0.04307 0.00531 -0.03990 1.82079 A55 1.94607 0.01091 0.03648 -0.00457 0.03216 1.97823 A56 1.93878 0.01211 0.03925 -0.00552 0.03388 1.97266 A57 1.89802 -0.00210 -0.01865 -0.00070 -0.02223 1.87579 A58 2.08761 -0.00321 -0.02486 -0.00801 -0.03286 2.05475 A59 2.09072 -0.00370 -0.02621 -0.00876 -0.03498 2.05574 A60 1.85228 0.00676 0.01678 0.00681 0.02359 1.87587 A61 1.84868 0.00156 0.00660 -0.00944 -0.00284 1.84584 D1 1.00117 -0.00149 -0.00903 0.00909 0.00013 1.00130 D2 -2.14014 -0.00122 -0.00119 -0.01017 -0.01131 -2.15146 D3 -1.07518 0.00147 0.00585 0.01137 0.01717 -1.05801 D4 2.06669 0.00174 0.01368 -0.00789 0.00572 2.07242 D5 3.09881 -0.00012 -0.00241 0.01171 0.00931 3.10812 D6 -0.04250 0.00016 0.00543 -0.00755 -0.00213 -0.04464 D7 3.01897 0.00194 0.02193 0.02365 0.04555 3.06453 D8 -0.10674 0.00163 0.01849 0.00667 0.02516 -0.08158 D9 -0.12233 0.00222 0.03007 0.00378 0.03384 -0.08848 D10 3.03515 0.00191 0.02662 -0.01320 0.01345 3.04860 D11 1.97558 -0.00049 -0.00497 -0.02198 -0.02597 1.94960 D12 -2.16862 -0.00001 0.00315 -0.03237 -0.03010 -2.19871 D13 -0.11637 -0.00025 -0.00122 -0.02271 -0.02407 -0.14045 D14 -1.18175 -0.00018 -0.00155 -0.00520 -0.00575 -1.18751 D15 0.95724 0.00031 0.00656 -0.01559 -0.00988 0.94736 D16 3.00948 0.00007 0.00219 -0.00593 -0.00385 3.00563 D17 2.86778 0.00400 0.14496 0.00033 0.14468 3.01246 D18 -1.23326 0.00444 0.15630 -0.03391 0.12223 -1.11103 D19 0.77917 0.00368 0.15846 -0.01972 0.13907 0.91824 D20 0.75396 0.00034 0.11424 0.01055 0.12377 0.87773 D21 2.93610 0.00078 0.12558 -0.02369 0.10132 3.03742 D22 -1.33465 0.00002 0.12774 -0.00951 0.11816 -1.21649 D23 -1.29906 -0.00049 0.11745 0.00256 0.11976 -1.17930 D24 0.88309 -0.00005 0.12879 -0.03167 0.09731 0.98040 D25 2.89552 -0.00081 0.13096 -0.01749 0.11414 3.00967 D26 -2.95320 -0.00376 -0.08625 -0.01454 -0.10031 -3.05351 D27 1.25750 -0.00138 -0.07564 -0.02081 -0.09634 1.16115 D28 -0.81241 -0.00341 -0.09813 -0.01672 -0.11497 -0.92739 D29 -0.82469 -0.00223 -0.05972 -0.03022 -0.08922 -0.91391 D30 -2.89718 0.00015 -0.04911 -0.03649 -0.08525 -2.98243 D31 1.31609 -0.00188 -0.07160 -0.03241 -0.10388 1.21221 D32 1.24003 -0.00018 -0.05970 -0.02377 -0.08347 1.15656 D33 -0.83246 0.00220 -0.04909 -0.03004 -0.07950 -0.91196 D34 -2.90237 0.00017 -0.07158 -0.02596 -0.09813 -3.00050 D35 -0.78573 0.00073 -0.10397 0.01635 -0.08663 -0.87236 D36 1.34408 0.00090 -0.13591 0.03631 -0.09864 1.24544 D37 -2.91067 0.00186 -0.10137 0.00893 -0.09143 -3.00210 D38 -2.96837 -0.00192 -0.11949 0.05245 -0.06677 -3.03514 D39 -0.83856 -0.00175 -0.15143 0.07242 -0.07878 -0.91734 D40 1.18988 -0.00079 -0.11688 0.04504 -0.07157 1.11831 D41 1.31857 -0.00054 -0.12194 0.03942 -0.08272 1.23585 D42 -2.83481 -0.00037 -0.15388 0.05939 -0.09473 -2.92953 D43 -0.80637 0.00059 -0.11934 0.03200 -0.08752 -0.89389 D44 -1.12448 -0.00078 -0.03236 0.03862 0.00740 -1.11707 D45 1.09262 -0.00163 -0.04663 0.00852 -0.03928 1.05334 D46 3.10901 -0.00052 -0.03608 0.02119 -0.01487 3.09414 D47 0.87060 -0.00088 0.04575 -0.03222 0.01350 0.88410 D48 -1.39331 -0.00003 0.06790 -0.04019 0.02755 -1.36576 D49 2.84807 -0.00167 0.05239 -0.03160 0.02060 2.86867 D50 -1.25418 0.00601 0.09651 -0.04215 0.05476 -1.19943 D51 2.76510 0.00686 0.11867 -0.05012 0.06880 2.83391 D52 0.72329 0.00522 0.10316 -0.04153 0.06185 0.78515 D53 2.97836 -0.00139 0.04067 -0.02154 0.01913 2.99749 D54 0.71446 -0.00054 0.06282 -0.02950 0.03318 0.74764 D55 -1.32735 -0.00217 0.04731 -0.02091 0.02623 -1.30112 D56 2.95589 -0.00057 0.02076 -0.00901 0.01255 2.96844 D57 -1.17289 -0.00119 -0.02349 0.01541 -0.00941 -1.18230 D58 0.91164 0.00187 0.00974 0.00470 0.01497 0.92661 D59 -1.01259 0.00255 0.01330 0.02637 0.03976 -0.97283 D60 1.25560 -0.00118 -0.01308 0.03112 0.01813 1.27373 D61 -3.02913 0.00106 0.00030 0.02595 0.02648 -3.00265 D62 -3.08558 -0.00063 -0.03503 0.03324 -0.00204 -3.08762 D63 1.08744 -0.00031 -0.02858 0.03373 0.00498 1.09242 D64 -0.96561 -0.00126 -0.04370 0.03040 -0.01362 -0.97922 D65 0.96198 0.00007 -0.01663 0.02595 0.00957 0.97155 D66 -1.14819 0.00039 -0.01018 0.02643 0.01659 -1.13160 D67 3.08195 -0.00057 -0.02530 0.02310 -0.00200 3.07995 D68 -1.02212 0.00057 -0.02149 0.02782 0.00631 -1.01581 D69 -3.13229 0.00089 -0.01503 0.02830 0.01333 -3.11896 D70 1.09786 -0.00006 -0.03016 0.02497 -0.00527 1.09259 D71 1.00186 0.00032 -0.00995 0.01062 -0.00038 1.00148 D72 3.09466 -0.00399 -0.02556 0.01876 -0.00736 3.08730 D73 -1.15543 0.00146 0.00659 0.01045 0.01681 -1.13862 D74 -3.13427 0.00000 -0.01809 -0.00793 -0.02659 3.12233 D75 1.02022 0.00066 -0.00150 -0.01093 -0.01169 1.00853 D76 -1.03001 -0.00202 -0.01671 -0.00625 -0.02314 -1.05316 D77 2.81497 -0.00001 0.00392 0.00531 0.00925 2.82422 D78 -1.34118 0.00064 0.00701 0.00663 0.01367 -1.32751 D79 0.72841 0.00074 0.00669 0.00314 0.00981 0.73822 D80 3.05693 -0.00071 0.00090 0.00173 0.00257 3.05950 D81 0.92220 -0.00862 -0.03148 0.00349 -0.02605 0.89616 D82 -1.11092 0.01061 0.03930 0.00012 0.03754 -1.07338 D83 -3.04107 0.01026 0.02904 -0.01765 0.01000 -3.03107 D84 1.11106 0.00252 0.00094 -0.02062 -0.01934 1.09172 D85 -1.03258 -0.01848 -0.05916 -0.01018 -0.06829 -1.10086 D86 3.08010 -0.01175 -0.03099 0.01711 -0.01267 3.06743 D87 -1.08690 -0.00132 0.00140 0.02096 0.02207 -1.06483 D88 1.06112 0.01891 0.05974 0.01112 0.06995 1.13107 Item Value Threshold Converged? Maximum Force 0.083855 0.002500 NO RMS Force 0.012532 0.001667 NO Maximum Displacement 0.555603 0.010000 NO RMS Displacement 0.149900 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496250 0.000000 3 O 2.368915 1.228308 0.000000 4 N 2.426066 1.348546 2.260782 0.000000 5 C 3.795224 2.472225 2.847062 1.431028 0.000000 6 C 4.695594 3.478853 3.817153 2.450727 1.546396 7 C 6.141588 4.833470 4.986729 3.804844 2.549469 8 C 6.660880 5.411814 5.694706 4.235468 2.944261 9 O 6.027374 4.788104 5.054458 3.698242 2.456142 10 C 4.687031 3.566317 4.046679 2.439855 1.541784 11 O 4.639205 3.638125 4.000154 2.892133 2.398034 12 C 7.164798 6.127339 6.656825 4.817349 3.815754 13 O 7.975708 6.989988 7.538921 5.686417 4.717387 14 P 9.192779 8.329492 8.968960 7.001691 6.156629 15 O 9.952082 9.120325 9.742572 7.838619 7.013418 16 O 8.834291 8.177092 8.985249 6.839654 6.265149 17 O 10.160562 9.201365 9.749646 7.874558 6.903082 18 O 6.501659 5.062245 4.862209 4.323258 3.009263 19 O 4.648752 3.487222 3.582507 2.917423 2.440733 20 H 1.093123 2.121309 2.671541 3.153643 4.422662 21 H 1.093511 2.128533 2.699963 3.133130 4.443531 22 H 1.095799 2.182955 3.288017 2.558583 3.984191 23 H 2.528387 2.010513 3.123398 0.992464 2.077549 24 H 4.051011 2.577039 2.450948 2.065193 1.094205 25 H 4.772090 3.815871 4.429059 2.654479 2.176665 26 H 6.841832 5.617192 5.810978 4.587220 3.486221 27 H 7.633619 6.322108 6.467861 5.218855 3.856975 28 H 4.780470 3.920109 4.660702 2.662631 2.189173 29 H 5.458281 4.561841 4.963525 3.760245 3.235686 30 H 6.466388 5.589592 6.286459 4.245775 3.523638 31 H 7.876224 6.832242 7.321441 5.546447 4.541823 32 H 9.610336 9.022688 9.866891 7.691981 7.174078 33 H 10.972946 10.061926 10.645370 8.725887 7.800765 34 H 7.469435 6.028362 5.805407 5.260450 3.911290 35 H 4.913465 3.612200 3.378597 3.252088 2.600132 6 7 8 9 10 6 C 0.000000 7 C 1.535496 0.000000 8 C 2.554087 1.547352 0.000000 9 O 2.879056 2.447967 1.426706 0.000000 10 C 2.533898 2.914801 2.430716 1.426772 0.000000 11 O 3.751880 4.159524 3.606083 2.278887 1.400669 12 C 3.263608 2.578308 1.540370 2.483324 3.127494 13 O 4.491750 3.783881 2.393808 2.844534 3.631360 14 P 5.855686 5.174191 3.880769 4.367301 5.052621 15 O 6.961156 6.284195 4.842575 5.003586 5.708760 16 O 5.904736 5.561867 4.510189 4.994494 5.296307 17 O 6.305034 5.365554 4.272915 5.126817 6.007765 18 O 2.384404 1.426134 2.444839 2.964413 3.554947 19 O 1.416176 2.427010 3.796828 4.167067 3.785812 20 H 5.525929 6.892020 7.294508 6.486808 5.141343 21 H 5.094309 6.583488 7.300048 6.810140 5.531404 22 H 4.795566 6.256143 6.639712 6.051860 4.657638 23 H 2.794222 4.162305 4.448215 3.999934 2.684158 24 H 2.164113 2.839854 3.344966 2.735980 2.143756 25 H 1.097731 2.149437 2.863376 3.323864 2.850268 26 H 2.155488 1.099067 2.186781 3.389357 3.884407 27 H 3.470344 2.159621 1.096198 2.001252 3.302176 28 H 2.863691 3.357648 2.742070 2.071175 1.103434 29 H 4.438645 4.641246 3.775543 2.406908 1.918878 30 H 3.017598 2.873274 2.195168 2.818417 2.933871 31 H 3.654518 2.777799 2.158710 3.401232 4.100385 32 H 6.770864 6.433930 5.421843 5.937114 6.224644 33 H 7.168119 6.254025 5.208554 6.061046 6.905301 34 H 3.226125 1.952361 2.656021 3.374331 4.241711 35 H 1.925040 2.557651 3.949359 4.206540 3.963032 11 12 13 14 15 11 O 0.000000 12 C 4.354570 0.000000 13 O 4.554741 1.399195 0.000000 14 P 5.897419 2.641182 1.540263 0.000000 15 O 6.262569 3.857157 2.511476 1.469763 0.000000 16 O 6.213445 3.037249 2.451523 1.553152 2.526180 17 O 6.993678 3.105966 2.443395 1.553619 2.521943 18 O 4.494197 3.800235 4.815080 6.252588 7.227755 19 O 4.823483 4.545741 5.838226 7.166325 8.327240 20 H 4.791244 7.868353 8.561272 9.787824 10.423122 21 H 5.611209 7.809605 8.735019 9.951224 10.801756 22 H 4.701475 6.911071 7.663485 8.755568 9.507536 23 H 3.229202 4.708403 5.534042 6.708689 7.561944 24 H 2.565563 4.515185 5.357361 6.862367 7.642131 25 H 4.150397 3.018298 4.284769 5.475749 6.667609 26 H 5.193010 2.712718 4.018488 5.211010 6.464354 27 H 4.270914 2.123614 2.583454 3.949508 4.783138 28 H 2.043790 2.851112 3.276072 4.517009 5.212443 29 H 0.973728 4.345540 4.239229 5.462973 5.626883 30 H 4.201462 1.095102 2.038678 3.040228 4.256757 31 H 5.381082 1.097196 2.061695 2.856426 4.228749 32 H 7.117811 3.928055 3.330545 2.161424 2.848237 33 H 7.877997 3.994453 3.325161 2.162358 2.834172 34 H 5.162380 3.946944 4.850995 6.203150 7.152547 35 H 4.842823 4.967245 6.192243 7.600772 8.690128 16 17 18 19 20 16 O 0.000000 17 O 2.505039 0.000000 18 O 6.835921 6.358855 0.000000 19 O 7.160212 7.472908 2.727695 0.000000 20 H 9.490579 10.837781 7.146045 5.544330 0.000000 21 H 9.542641 10.826198 6.888061 4.750487 1.768924 22 H 8.244242 9.785372 6.838337 4.937235 1.771420 23 H 6.345523 7.653330 4.936159 3.387929 3.328987 24 H 7.145640 7.538288 2.745292 2.661005 4.524477 25 H 5.262295 5.962441 3.318815 2.012234 5.688549 26 H 5.515662 5.128220 2.053611 2.705801 7.680259 27 H 4.892092 4.085011 2.574287 4.557298 8.219879 28 H 4.497537 5.608916 4.308416 4.178641 5.301524 29 H 5.867892 6.659346 5.045171 5.623853 5.557762 30 H 2.887536 3.736964 4.233955 4.303172 7.213908 31 H 3.207929 2.759793 3.977785 4.734569 8.657436 32 H 0.945188 2.796816 7.718545 7.985081 10.274442 33 H 2.809564 0.945066 7.258024 8.306465 11.662448 34 H 6.944170 6.109544 0.972118 3.572855 8.103513 35 H 7.763888 7.876082 2.314933 0.974854 5.690070 21 22 23 24 25 21 H 0.000000 22 H 1.773389 0.000000 23 H 3.251616 2.221709 0.000000 24 H 4.642573 4.495297 2.944151 0.000000 25 H 5.157046 4.632878 2.591097 3.068123 0.000000 26 H 7.177212 6.894438 4.822969 3.848135 2.406460 27 H 8.268991 7.672721 5.504831 4.037402 3.877665 28 H 5.639731 4.494973 2.480780 3.066128 2.743277 29 H 6.467208 5.408849 3.943859 3.460180 4.735142 30 H 7.100854 6.094634 3.949337 4.420328 2.462567 31 H 8.418307 7.630406 5.437680 5.201766 3.348025 32 H 10.298933 8.963604 7.144048 8.073369 6.071705 33 H 11.628051 10.548588 8.452034 8.463310 6.761407 34 H 7.858377 7.786691 5.832500 3.654002 4.042999 35 H 5.017107 5.377051 3.930392 2.403023 2.808439 26 27 28 29 30 26 H 0.000000 27 H 2.596789 0.000000 28 H 4.133461 3.710639 0.000000 29 H 5.630572 4.321013 2.264580 0.000000 30 H 3.030690 3.056896 2.345861 4.270529 0.000000 31 H 2.466484 2.450108 3.859140 5.420754 1.770325 32 H 6.306183 5.756750 5.392132 6.744173 3.766745 33 H 5.943519 5.012929 6.446677 7.511328 4.528315 34 H 2.243133 2.387820 4.955289 5.592150 4.583859 35 H 2.980815 4.551254 4.577428 5.673687 4.891141 31 32 33 34 35 31 H 0.000000 32 H 3.958321 0.000000 33 H 3.576437 2.780335 0.000000 34 H 3.955977 7.793510 6.980945 0.000000 35 H 5.184048 8.622275 8.742721 3.172782 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.005434 -2.082877 -1.050029 2 6 0 4.301566 -0.991864 -0.306372 3 8 0 4.929219 -0.232829 0.427561 4 7 0 2.970610 -0.884102 -0.494844 5 6 0 2.104425 0.028566 0.186774 6 6 0 1.565754 1.102685 -0.786592 7 6 0 0.495203 1.981460 -0.123703 8 6 0 -0.597100 1.134196 0.571506 9 8 0 -0.009027 0.159308 1.431305 10 6 0 0.935041 -0.733387 0.841807 11 8 0 1.435777 -1.548958 1.864539 12 6 0 -1.628299 0.547628 -0.410993 13 8 0 -2.608267 -0.138441 0.314760 14 15 0 -4.015036 -0.554090 -0.154972 15 8 0 -4.739187 -1.360336 0.837890 16 8 0 -3.782320 -1.296528 -1.499185 17 8 0 -4.724058 0.789384 -0.480696 18 8 0 1.161022 2.814322 0.823337 19 8 0 2.621141 1.900543 -1.291699 20 1 0 5.527874 -2.722575 -0.333955 21 1 0 5.751314 -1.647036 -1.720456 22 1 0 4.337628 -2.715137 -1.645896 23 1 0 2.551617 -1.484304 -1.165059 24 1 0 2.665593 0.523742 0.985007 25 1 0 1.117538 0.615675 -1.662341 26 1 0 0.045817 2.627491 -0.890936 27 1 0 -1.160251 1.786142 1.249354 28 1 0 0.420741 -1.367908 0.099886 29 1 0 0.667354 -1.996255 2.261525 30 1 0 -1.162460 -0.142259 -1.122540 31 1 0 -2.073578 1.369421 -0.985642 32 1 0 -4.543482 -1.553759 -1.997025 33 1 0 -5.593443 0.750678 -0.849236 34 1 0 0.520337 3.478177 1.129660 35 1 0 2.992135 2.367811 -0.520749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6559655 0.1531217 0.1414386 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1796.6850683385 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.62745075 A.U. after 13 cycles Convg = 0.7065D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.053862857 RMS 0.007782789 Step number 4 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.95D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00469 0.00474 0.01157 0.01308 Eigenvalues --- 0.01323 0.01358 0.01459 0.01637 0.02131 Eigenvalues --- 0.02216 0.02472 0.02898 0.03006 0.03068 Eigenvalues --- 0.04201 0.04486 0.04622 0.04702 0.05166 Eigenvalues --- 0.05243 0.05263 0.05329 0.05493 0.05501 Eigenvalues --- 0.05809 0.05899 0.06066 0.06360 0.06724 Eigenvalues --- 0.07182 0.07314 0.07389 0.07925 0.09270 Eigenvalues --- 0.10587 0.11520 0.11604 0.13850 0.14501 Eigenvalues --- 0.14609 0.14958 0.15047 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16029 0.16397 0.16823 0.17184 0.18459 Eigenvalues --- 0.19461 0.20174 0.21498 0.21955 0.22011 Eigenvalues --- 0.22200 0.24420 0.25007 0.25247 0.25491 Eigenvalues --- 0.26484 0.26687 0.27175 0.27364 0.34135 Eigenvalues --- 0.34202 0.34287 0.34299 0.34316 0.34372 Eigenvalues --- 0.34439 0.34528 0.34637 0.34651 0.37713 Eigenvalues --- 0.38374 0.38736 0.41097 0.41332 0.41561 Eigenvalues --- 0.45043 0.50877 0.50955 0.51324 0.54846 Eigenvalues --- 0.61990 0.66293 0.71021 0.76902 0.81662 Eigenvalues --- 0.93880 0.94968 0.99488 1.031481000.00000 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 Cosine: 0.598 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.53355 -1.53355 Cosine: 0.598 > 0.500 Length: 1.670 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.20515953 RMS(Int)= 0.00810767 Iteration 2 RMS(Cart)= 0.01925543 RMS(Int)= 0.00140398 Iteration 3 RMS(Cart)= 0.00012216 RMS(Int)= 0.00140298 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00140298 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82750 0.01365 0.04318 0.00197 0.04516 2.87266 R2 2.06570 0.00041 0.00231 0.00017 0.00248 2.06819 R3 2.06644 0.00043 0.00239 -0.00075 0.00164 2.06807 R4 2.07076 0.00068 -0.00161 -0.00070 -0.00231 2.06845 R5 2.32117 -0.00061 -0.00736 -0.00065 -0.00800 2.31316 R6 2.54838 0.01882 0.03816 0.00117 0.03932 2.58770 R7 2.70425 0.00926 0.02000 0.00630 0.02630 2.73055 R8 1.87549 0.01771 0.03594 -0.00225 0.03369 1.90917 R9 2.92226 0.00126 -0.02638 0.02191 -0.00625 2.91602 R10 2.91355 -0.00180 -0.01680 0.00460 -0.01308 2.90047 R11 2.06775 -0.00104 0.00013 -0.00369 -0.00356 2.06419 R12 2.90167 -0.00095 -0.02867 0.03060 0.00102 2.90269 R13 2.67618 -0.00194 -0.01845 0.01023 -0.00822 2.66797 R14 2.07441 0.00017 0.00600 -0.00375 0.00225 2.07666 R15 2.92407 -0.00333 -0.00915 -0.00048 -0.00865 2.91542 R16 2.69500 0.00075 -0.00882 0.00627 -0.00255 2.69245 R17 2.07694 0.00160 0.00247 0.00221 0.00468 2.08162 R18 2.69608 -0.00559 -0.01332 -0.00140 -0.01289 2.68319 R19 2.91088 -0.00324 -0.01445 -0.00165 -0.01610 2.89477 R20 2.07151 0.00038 0.00196 -0.00048 0.00148 2.07299 R21 2.69621 -0.00329 -0.00794 0.00437 -0.00260 2.69360 R22 2.64688 -0.00646 -0.02826 0.00205 -0.02621 2.62067 R23 2.08519 0.00267 0.01061 0.00113 0.01175 2.09693 R24 1.84008 -0.00199 -0.00522 0.00039 -0.00483 1.83525 R25 2.64409 0.02139 0.05030 0.01070 0.06100 2.70509 R26 2.06944 0.00077 -0.00192 -0.00027 -0.00219 2.06726 R27 2.07340 0.00035 -0.00051 -0.00142 -0.00193 2.07147 R28 2.91068 0.03820 0.06738 0.00808 0.07545 2.98613 R29 2.77745 0.00943 0.00752 -0.00338 0.00413 2.78158 R30 2.93503 0.05386 0.09120 0.01509 0.10629 3.04132 R31 2.93591 0.05359 0.09042 0.01506 0.10548 3.04140 R32 1.78615 0.02322 0.04197 0.00185 0.04382 1.82997 R33 1.78592 0.02333 0.04215 0.00203 0.04418 1.83010 R34 1.83704 -0.00328 -0.00689 0.00003 -0.00686 1.83018 R35 1.84221 -0.00242 -0.00437 0.00047 -0.00390 1.83831 A1 1.90282 -0.00100 -0.01193 0.00582 -0.00626 1.89656 A2 1.91237 -0.00111 -0.00991 -0.00492 -0.01497 1.89740 A3 1.98700 0.00140 0.00505 -0.00329 0.00176 1.98877 A4 1.88480 -0.00040 -0.01079 -0.00002 -0.01113 1.87367 A5 1.88580 0.00051 0.01507 0.00036 0.01543 1.90123 A6 1.88838 0.00054 0.01228 0.00222 0.01451 1.90289 A7 2.10271 0.00478 0.02680 -0.00062 0.02603 2.12874 A8 2.04103 -0.00544 -0.02978 0.00149 -0.02843 2.01260 A9 2.13940 0.00067 0.00289 -0.00041 0.00234 2.14173 A10 2.19172 -0.01004 -0.07257 -0.00050 -0.07368 2.11804 A11 2.05186 0.00529 0.03118 -0.00059 0.02998 2.08184 A12 2.03960 0.00475 0.04154 0.00099 0.04190 2.08150 A13 1.93267 0.00056 0.00973 0.01135 0.02359 1.95626 A14 1.92438 0.00214 0.03573 0.00198 0.04080 1.96518 A15 1.90252 -0.00293 -0.04373 -0.00406 -0.04899 1.85352 A16 1.92462 -0.00100 -0.02923 0.01049 -0.02547 1.89916 A17 1.90022 0.00100 0.01522 -0.01428 0.00228 1.90250 A18 1.87831 0.00017 0.01140 -0.00642 0.00639 1.88470 A19 1.94835 -0.00166 -0.06316 0.01862 -0.05017 1.89818 A20 1.93503 0.00291 0.01046 0.02209 0.03502 1.97005 A21 1.91371 -0.00102 0.02129 -0.02902 -0.00694 1.90677 A22 1.92957 0.00009 0.00350 0.01582 0.02183 1.95140 A23 1.88982 0.00116 0.02749 -0.01446 0.01360 1.90342 A24 1.84387 -0.00150 0.00606 -0.01655 -0.01185 1.83202 A25 1.95278 0.00095 -0.00753 0.00381 -0.00748 1.94530 A26 1.87068 -0.00465 -0.05671 0.00758 -0.04751 1.82317 A27 1.89664 -0.00009 0.00779 0.00281 0.01204 1.90868 A28 1.92942 0.00190 0.01986 -0.00659 0.01223 1.94165 A29 1.92501 -0.00124 0.00548 -0.01587 -0.00919 1.91583 A30 1.88724 0.00313 0.03163 0.00931 0.04022 1.92746 A31 1.93258 0.00148 0.00588 0.00818 0.01180 1.94438 A32 1.97633 -0.00266 -0.02545 -0.00191 -0.02660 1.94973 A33 1.89107 0.00077 0.01540 -0.00437 0.01139 1.90246 A34 1.98245 0.00012 -0.00373 -0.00443 -0.00738 1.97506 A35 1.81882 -0.00119 -0.00056 0.00164 0.00123 1.82005 A36 1.85143 0.00167 0.01252 0.00066 0.01303 1.86447 A37 2.03899 0.00002 -0.00435 0.00300 -0.00276 2.03623 A38 1.94785 0.00113 -0.02132 0.00228 -0.02312 1.92473 A39 1.90374 -0.00197 -0.00199 0.00675 0.00681 1.91056 A40 1.93054 -0.00147 -0.00880 -0.00452 -0.01384 1.91670 A41 1.87463 -0.00073 0.00670 -0.00400 0.00401 1.87864 A42 1.90624 0.00017 -0.00091 -0.00838 -0.00903 1.89722 A43 1.89943 0.00297 0.02859 0.00816 0.03628 1.93570 A44 1.85776 0.00137 0.01589 0.00103 0.01692 1.87469 A45 1.90154 -0.00179 -0.01209 -0.00264 -0.01466 1.88687 A46 1.94933 0.00097 0.01731 -0.00207 0.01499 1.96431 A47 1.89709 0.00019 0.01315 -0.00163 0.01120 1.90829 A48 1.90293 0.00027 -0.01104 0.00013 -0.01079 1.89214 A49 1.93337 0.00054 -0.01520 0.00374 -0.01139 1.92198 A50 1.87987 -0.00013 0.00830 0.00259 0.01038 1.89025 A51 2.23168 -0.00528 -0.05368 -0.02808 -0.08176 2.14992 A52 1.97362 0.00627 0.05135 -0.00405 0.04871 2.02233 A53 1.82977 -0.01117 -0.07225 0.00390 -0.07204 1.75773 A54 1.82079 -0.00938 -0.06119 0.00317 -0.06210 1.75869 A55 1.97823 0.00621 0.04932 -0.00413 0.04565 2.02388 A56 1.97266 0.00690 0.05195 -0.00437 0.04781 2.02047 A57 1.87579 -0.00144 -0.03409 0.00700 -0.03266 1.84313 A58 2.05475 -0.00271 -0.05040 -0.01592 -0.06631 1.98844 A59 2.05574 -0.00303 -0.05364 -0.01638 -0.07002 1.98573 A60 1.87587 0.00392 0.03618 -0.00057 0.03561 1.91148 A61 1.84584 0.00166 -0.00436 0.01126 0.00690 1.85274 D1 1.00130 -0.00109 0.00020 -0.02549 -0.02519 0.97611 D2 -2.15146 -0.00055 -0.01735 0.01893 0.00175 -2.14970 D3 -1.05801 0.00062 0.02633 -0.02603 0.00012 -1.05789 D4 2.07242 0.00116 0.00878 0.01838 0.02707 2.09948 D5 3.10812 -0.00022 0.01428 -0.02303 -0.00879 3.09933 D6 -0.04464 0.00031 -0.00327 0.02138 0.01816 -0.02648 D7 3.06453 0.00123 0.06986 0.00586 0.07564 3.14017 D8 -0.08158 0.00080 0.03858 -0.02360 0.01519 -0.06638 D9 -0.08848 0.00181 0.05190 0.05129 0.10298 0.01449 D10 3.04860 0.00137 0.02063 0.02182 0.04253 3.09112 D11 1.94960 -0.00078 -0.03983 -0.06280 -0.10120 1.84841 D12 -2.19871 -0.00020 -0.04616 -0.04051 -0.08788 -2.28660 D13 -0.14045 -0.00050 -0.03691 -0.04959 -0.08699 -0.22744 D14 -1.18751 -0.00035 -0.00883 -0.03352 -0.04073 -1.22824 D15 0.94736 0.00023 -0.01515 -0.01123 -0.02742 0.91995 D16 3.00563 -0.00007 -0.00591 -0.02031 -0.02652 2.97911 D17 3.01246 0.00191 0.22187 -0.04265 0.17806 -3.09267 D18 -1.11103 0.00295 0.18745 0.00748 0.19456 -0.91647 D19 0.91824 0.00220 0.21327 -0.01722 0.19642 1.11466 D20 0.87773 -0.00050 0.18981 -0.05998 0.12779 1.00552 D21 3.03742 0.00054 0.15538 -0.00985 0.14429 -3.10147 D22 -1.21649 -0.00021 0.18120 -0.03454 0.14615 -1.07034 D23 -1.17930 -0.00072 0.18365 -0.04974 0.13338 -1.04593 D24 0.98040 0.00032 0.14923 0.00039 0.14988 1.13027 D25 3.00967 -0.00043 0.17505 -0.02431 0.15174 -3.12178 D26 -3.05351 -0.00237 -0.15384 0.00628 -0.14675 3.08292 D27 1.16115 -0.00089 -0.14775 0.00552 -0.14197 1.01919 D28 -0.92739 -0.00241 -0.17632 -0.00601 -0.18249 -1.10987 D29 -0.91391 -0.00088 -0.13682 0.02900 -0.10659 -1.02049 D30 -2.98243 0.00059 -0.13073 0.02824 -0.10180 -3.08423 D31 1.21221 -0.00092 -0.15931 0.01671 -0.14232 1.06990 D32 1.15656 -0.00015 -0.12800 0.01388 -0.11435 1.04221 D33 -0.91196 0.00133 -0.12192 0.01312 -0.10956 -1.02152 D34 -3.00050 -0.00018 -0.15049 0.00159 -0.15008 3.13260 D35 -0.87236 0.00104 -0.13286 0.06120 -0.06983 -0.94219 D36 1.24544 0.00090 -0.15127 0.06034 -0.08920 1.15624 D37 -3.00210 0.00205 -0.14021 0.07677 -0.06160 -3.06370 D38 -3.03514 -0.00159 -0.10240 0.00770 -0.09420 -3.12934 D39 -0.91734 -0.00173 -0.12082 0.00684 -0.11357 -1.03091 D40 1.11831 -0.00059 -0.10976 0.02327 -0.08597 1.03233 D41 1.23585 -0.00050 -0.12685 0.02719 -0.10009 1.13576 D42 -2.92953 -0.00064 -0.14527 0.02634 -0.11946 -3.04900 D43 -0.89389 0.00051 -0.13421 0.04277 -0.09186 -0.98575 D44 -1.11707 -0.00070 0.01135 -0.01370 -0.00078 -1.11785 D45 1.05334 -0.00070 -0.06023 0.03741 -0.02433 1.02902 D46 3.09414 -0.00013 -0.02281 0.01899 -0.00389 3.09025 D47 0.88410 -0.00074 0.02071 -0.02493 -0.00426 0.87984 D48 -1.36576 0.00004 0.04225 -0.02427 0.01770 -1.34806 D49 2.86867 -0.00095 0.03159 -0.02109 0.01016 2.87883 D50 -1.19943 0.00323 0.08397 -0.03256 0.05209 -1.14733 D51 2.83391 0.00402 0.10551 -0.03191 0.07405 2.90795 D52 0.78515 0.00302 0.09486 -0.02873 0.06651 0.85165 D53 2.99749 -0.00107 0.02934 -0.02977 -0.00029 2.99720 D54 0.74764 -0.00029 0.05088 -0.02912 0.02166 0.76930 D55 -1.30112 -0.00128 0.04022 -0.02594 0.01412 -1.28700 D56 2.96844 0.00003 0.01925 0.02145 0.04190 3.01034 D57 -1.18230 -0.00063 -0.01443 0.02698 0.01033 -1.17197 D58 0.92661 0.00097 0.02295 0.00939 0.03336 0.95996 D59 -0.97283 0.00142 0.06097 -0.01725 0.04379 -0.92904 D60 1.27373 -0.00086 0.02781 -0.01651 0.01137 1.28511 D61 -3.00265 0.00048 0.04061 -0.01688 0.02407 -2.97859 D62 -3.08762 -0.00027 -0.00313 -0.00109 -0.00460 -3.09223 D63 1.09242 -0.00003 0.00763 0.00181 0.00925 1.10166 D64 -0.97922 -0.00058 -0.02088 0.00090 -0.02052 -0.99974 D65 0.97155 -0.00011 0.01468 -0.00698 0.00809 0.97964 D66 -1.13160 0.00013 0.02544 -0.00408 0.02194 -1.10965 D67 3.07995 -0.00042 -0.00307 -0.00498 -0.00782 3.07213 D68 -1.01581 0.00025 0.00968 -0.00710 0.00254 -1.01327 D69 -3.11896 0.00050 0.02044 -0.00420 0.01639 -3.10257 D70 1.09259 -0.00005 -0.00808 -0.00510 -0.01337 1.07921 D71 1.00148 0.00003 -0.00059 0.01138 0.00852 1.01000 D72 3.08730 -0.00219 -0.01128 0.01844 0.00592 3.09322 D73 -1.13862 0.00102 0.02578 0.02139 0.04648 -1.09213 D74 3.12233 -0.00008 -0.04077 -0.02564 -0.06778 3.05455 D75 1.00853 0.00013 -0.01792 -0.02989 -0.04621 0.96232 D76 -1.05316 -0.00126 -0.03549 -0.02213 -0.05785 -1.11101 D77 2.82422 0.00015 0.01418 0.01650 0.03070 2.85492 D78 -1.32751 0.00039 0.02096 0.01240 0.03342 -1.29409 D79 0.73822 0.00072 0.01504 0.01789 0.03284 0.77106 D80 3.05950 -0.00035 0.00394 0.00377 0.00756 3.06706 D81 0.89616 -0.00415 -0.03994 0.00867 -0.02705 0.86911 D82 -1.07338 0.00548 0.05757 -0.00185 0.05164 -1.02174 D83 -3.03107 0.00466 0.01534 -0.04260 -0.03029 -3.06136 D84 1.09172 0.00085 -0.02967 -0.03775 -0.06681 1.02491 D85 -1.10086 -0.01131 -0.10472 -0.03452 -0.13681 -1.23768 D86 3.06743 -0.00555 -0.01942 0.04363 0.02686 3.09429 D87 -1.06483 -0.00012 0.03385 0.03822 0.07157 -0.99327 D88 1.13107 0.01160 0.10727 0.03512 0.14025 1.27131 Item Value Threshold Converged? Maximum Force 0.053863 0.002500 NO RMS Force 0.007783 0.001667 NO Maximum Displacement 0.814633 0.010000 NO RMS Displacement 0.206819 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520146 0.000000 3 O 2.404068 1.224072 0.000000 4 N 2.442547 1.369354 2.277099 0.000000 5 C 3.805480 2.454000 2.790241 1.444947 0.000000 6 C 4.681541 3.438483 3.724137 2.479045 1.543091 7 C 6.070786 4.701067 4.722328 3.802145 2.502985 8 C 6.700051 5.356807 5.485103 4.277750 2.910615 9 O 6.068599 4.749379 4.895829 3.715647 2.429838 10 C 4.799828 3.619041 4.030478 2.479516 1.534865 11 O 4.717406 3.683703 4.039008 2.859185 2.386996 12 C 7.346958 6.180834 6.548118 4.927405 3.794341 13 O 8.222381 7.088795 7.467901 5.819456 4.717778 14 P 9.504521 8.474517 8.945477 7.155165 6.166387 15 O 10.396021 9.394521 9.858181 8.097060 7.138787 16 O 9.044344 8.205737 8.861883 6.840292 6.104762 17 O 10.306158 9.184521 9.544339 7.908244 6.798816 18 O 6.152097 4.674263 4.324714 4.132140 2.849044 19 O 4.492332 3.380892 3.517617 2.882532 2.463363 20 H 1.094437 2.138579 2.699950 3.169117 4.442412 21 H 1.094378 2.139153 2.728260 3.152251 4.429843 22 H 1.094576 2.204479 3.313615 2.561141 4.005954 23 H 2.562372 2.061330 3.166342 1.010292 2.129708 24 H 3.980838 2.477924 2.306590 2.040018 1.092321 25 H 4.921864 3.915322 4.468606 2.764294 2.169535 26 H 6.814840 5.522889 5.572490 4.628118 3.462699 27 H 7.613479 6.207306 6.176169 5.229859 3.810332 28 H 5.045918 4.088358 4.741866 2.777262 2.177622 29 H 5.603554 4.640153 4.999195 3.767953 3.227403 30 H 6.746827 5.736362 6.289334 4.411213 3.531880 31 H 8.044804 6.871429 7.187095 5.662904 4.526361 32 H 9.845797 9.071835 9.766628 7.704023 7.026990 33 H 11.147258 10.068160 10.463662 8.774586 7.709517 34 H 7.105537 5.617533 5.200337 5.078944 3.752869 35 H 4.615085 3.375411 3.164019 3.163254 2.634524 6 7 8 9 10 6 C 0.000000 7 C 1.536036 0.000000 8 C 2.544272 1.542775 0.000000 9 O 2.874364 2.448495 1.419882 0.000000 10 C 2.502906 2.893709 2.421674 1.425394 0.000000 11 O 3.725564 4.140879 3.587628 2.269991 1.386799 12 C 3.210350 2.544645 1.531848 2.464489 3.111582 13 O 4.468724 3.780339 2.399770 2.829018 3.632759 14 P 5.803875 5.161018 3.905045 4.396510 5.076839 15 O 7.003372 6.358304 4.956618 5.156884 5.861119 16 O 5.654153 5.386596 4.404985 4.886265 5.155000 17 O 6.124288 5.220221 4.199554 5.093165 5.957270 18 O 2.341444 1.424784 2.450186 2.951411 3.480528 19 O 1.411828 2.442101 3.799168 4.199775 3.777773 20 H 5.517558 6.812937 7.332216 6.536626 5.281781 21 H 5.044382 6.453919 7.283106 6.806876 5.609713 22 H 4.809721 6.268287 6.775810 6.160583 4.796432 23 H 2.884411 4.279472 4.624524 4.110717 2.768550 24 H 2.161506 2.720642 3.226583 2.657971 2.141107 25 H 1.098923 2.160876 2.816244 3.243514 2.739059 26 H 2.166699 1.101545 2.177876 3.384737 3.868899 27 H 3.470439 2.164639 1.096979 1.996968 3.294675 28 H 2.749679 3.280747 2.708348 2.068192 1.109650 29 H 4.410126 4.620612 3.755420 2.390399 1.916357 30 H 2.964652 2.850678 2.197354 2.801838 2.919826 31 H 3.616872 2.756891 2.158744 3.389211 4.088855 32 H 6.525533 6.272965 5.339425 5.853458 6.101054 33 H 6.992479 6.124557 5.157263 6.047009 6.868109 34 H 3.206678 1.972339 2.684392 3.354524 4.170864 35 H 1.924526 2.570796 3.986817 4.305157 4.019795 11 12 13 14 15 11 O 0.000000 12 C 4.322302 0.000000 13 O 4.529034 1.431473 0.000000 14 P 5.913459 2.649918 1.580192 0.000000 15 O 6.426923 3.922959 2.587180 1.471951 0.000000 16 O 6.072196 2.929202 2.456103 1.609396 2.613575 17 O 6.964149 3.009376 2.457113 1.609438 2.610824 18 O 4.427913 3.789556 4.835107 6.291666 7.368373 19 O 4.843291 4.461592 5.796328 7.068805 8.331565 20 H 4.915360 8.062910 8.828211 10.140810 10.927755 21 H 5.672876 7.937615 8.930803 10.207081 11.186624 22 H 4.759490 7.205075 8.028085 9.190356 10.062194 23 H 3.172886 4.971446 5.814392 7.003902 7.938671 24 H 2.611441 4.420156 5.283868 6.813945 7.724563 25 H 4.030026 2.919890 4.197744 5.341944 6.599691 26 H 5.175545 2.672217 4.007002 5.167807 6.484623 27 H 4.257315 2.126678 2.589587 3.998913 4.917188 28 H 2.062246 2.806691 3.280856 4.527079 5.354298 29 H 0.971174 4.320671 4.212377 5.495133 5.812469 30 H 4.162695 1.093945 2.057912 3.009241 4.282286 31 H 5.353577 1.096173 2.080941 2.828960 4.228990 32 H 6.994125 3.840880 3.347385 2.189106 2.884894 33 H 7.863255 3.917706 3.348284 2.187430 2.868395 34 H 5.079487 3.994787 4.919796 6.311700 7.345653 35 H 4.948117 4.919660 6.200945 7.566863 8.779608 16 17 18 19 20 16 O 0.000000 17 O 2.563958 0.000000 18 O 6.702260 6.294346 0.000000 19 O 6.829060 7.225853 2.756947 0.000000 20 H 9.757891 11.021953 6.771283 5.413033 0.000000 21 H 9.702239 10.894743 6.468500 4.543608 1.763502 22 H 8.577827 10.072658 6.583711 4.765308 1.781359 23 H 6.482823 7.848995 4.863828 3.346449 3.356934 24 H 6.947489 7.362820 2.483982 2.757514 4.456327 25 H 4.925137 5.722859 3.301732 2.000570 5.832188 26 H 5.326135 4.925430 2.083113 2.699050 7.640514 27 H 4.843149 4.055660 2.619772 4.584919 8.188618 28 H 4.328582 5.535127 4.201080 4.053456 5.619121 29 H 5.771155 6.667891 4.987421 5.634692 5.754746 30 H 2.695521 3.608433 4.210872 4.197892 7.512868 31 H 3.094933 2.582155 3.994842 4.650764 8.830926 32 H 0.968378 2.866821 7.604942 7.642064 10.575285 33 H 2.880251 0.968446 7.214630 8.051080 11.882009 34 H 6.908262 6.131126 0.968490 3.608146 7.695166 35 H 7.497752 7.680409 2.343931 0.972790 5.422135 21 22 23 24 25 21 H 0.000000 22 H 1.782364 0.000000 23 H 3.298810 2.235720 0.000000 24 H 4.546806 4.442201 2.955524 0.000000 25 H 5.301167 4.806864 2.772151 3.065644 0.000000 26 H 7.087144 6.962907 4.996796 3.747037 2.464625 27 H 8.185079 7.765201 5.657913 3.889444 3.847320 28 H 5.855491 4.802281 2.660214 3.064869 2.521943 29 H 6.588229 5.559885 3.954254 3.476236 4.607534 30 H 7.337733 6.476171 4.262601 4.374235 2.348471 31 H 8.529562 7.921825 5.717464 5.102905 3.297287 32 H 10.484142 9.321786 7.285646 7.892254 5.738690 33 H 11.724009 10.866053 8.659712 8.305447 6.522858 34 H 7.414899 7.547275 5.795748 3.356145 4.067744 35 H 4.626508 5.090704 3.847949 2.520696 2.801391 26 27 28 29 30 26 H 0.000000 27 H 2.590889 0.000000 28 H 4.055194 3.690885 0.000000 29 H 5.609025 4.302568 2.319419 0.000000 30 H 3.009796 3.064485 2.286113 4.239978 0.000000 31 H 2.431798 2.457965 3.808608 5.397259 1.775245 32 H 6.123979 5.733250 5.236846 6.667770 3.595098 33 H 5.752847 5.010300 6.380224 7.536874 4.406467 34 H 2.316796 2.452138 4.876161 5.520273 4.620393 35 H 2.940519 4.613306 4.524854 5.772076 4.825953 31 32 33 34 35 31 H 0.000000 32 H 3.856248 0.000000 33 H 3.425354 2.854857 0.000000 34 H 4.045527 7.785113 7.031086 0.000000 35 H 5.117975 8.346717 8.541424 3.177985 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.298671 -1.665384 1.080486 2 6 0 -4.381656 -0.756212 0.278406 3 8 0 -4.813633 0.020634 -0.563175 4 7 0 -3.045856 -0.883820 0.551322 5 6 0 -2.058192 -0.084352 -0.136604 6 6 0 -1.483318 1.029007 0.763996 7 6 0 -0.498457 1.871746 -0.060168 8 6 0 0.582625 0.991201 -0.720515 9 8 0 0.005133 -0.101325 -1.419770 10 6 0 -0.897614 -0.925102 -0.686157 11 8 0 -1.393331 -1.884139 -1.556631 12 6 0 1.656673 0.563357 0.284438 13 8 0 2.649921 -0.189709 -0.419455 14 15 0 4.087756 -0.484435 0.166014 15 8 0 4.947513 -1.356343 -0.650831 16 8 0 3.707386 -1.039737 1.627900 17 8 0 4.630078 1.012819 0.399268 18 8 0 -1.311306 2.512672 -1.039198 19 8 0 -2.485469 1.825958 1.358826 20 1 0 -5.893025 -2.265523 0.384519 21 1 0 -5.994818 -1.044953 1.653292 22 1 0 -4.770852 -2.335681 1.766201 23 1 0 -2.749430 -1.509297 1.287257 24 1 0 -2.573403 0.373933 -0.983774 25 1 0 -0.946501 0.572057 1.607000 26 1 0 -0.021883 2.619506 0.593386 27 1 0 1.090449 1.573072 -1.499554 28 1 0 -0.346048 -1.398568 0.152251 29 1 0 -0.631979 -2.344304 -1.946207 30 1 0 1.254614 -0.060992 1.087713 31 1 0 2.108264 1.454965 0.734656 32 1 0 4.474043 -1.219161 2.191636 33 1 0 5.509011 1.051048 0.804119 34 1 0 -0.780299 3.158141 -1.528457 35 1 0 -2.942162 2.276810 0.627742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7115681 0.1505121 0.1412319 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1796.4081803935 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.64500456 A.U. after 16 cycles Convg = 0.4116D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012497238 RMS 0.001619998 Step number 5 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 8.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00485 0.00582 0.01152 0.01309 Eigenvalues --- 0.01321 0.01353 0.01459 0.01610 0.02127 Eigenvalues --- 0.02206 0.02464 0.02859 0.03009 0.03079 Eigenvalues --- 0.04181 0.04551 0.04609 0.04810 0.05004 Eigenvalues --- 0.05226 0.05315 0.05329 0.05500 0.05594 Eigenvalues --- 0.05700 0.05932 0.06121 0.06539 0.06630 Eigenvalues --- 0.06965 0.07233 0.07380 0.08059 0.09156 Eigenvalues --- 0.10198 0.11375 0.11613 0.13792 0.13995 Eigenvalues --- 0.14526 0.14690 0.15300 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16015 Eigenvalues --- 0.16028 0.16497 0.17004 0.17493 0.18351 Eigenvalues --- 0.19541 0.20184 0.21491 0.21744 0.21976 Eigenvalues --- 0.22028 0.24235 0.25014 0.25261 0.25479 Eigenvalues --- 0.26368 0.26716 0.27182 0.27407 0.34133 Eigenvalues --- 0.34196 0.34289 0.34300 0.34318 0.34378 Eigenvalues --- 0.34439 0.34525 0.34638 0.34651 0.37863 Eigenvalues --- 0.38280 0.38764 0.41030 0.41322 0.41541 Eigenvalues --- 0.44900 0.50873 0.50972 0.51307 0.51952 Eigenvalues --- 0.61908 0.63579 0.70126 0.76902 0.81674 Eigenvalues --- 0.93832 0.94944 0.99488 1.031941000.00000 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 Cosine: 0.946 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.07388 -0.07388 Cosine: 0.946 > 0.500 Length: 1.055 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.06056889 RMS(Int)= 0.00093906 Iteration 2 RMS(Cart)= 0.00170378 RMS(Int)= 0.00015105 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00015105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87266 0.00058 0.00334 0.00402 0.00736 2.88001 R2 2.06819 -0.00025 0.00018 -0.00063 -0.00045 2.06774 R3 2.06807 0.00011 0.00012 0.00046 0.00058 2.06866 R4 2.06845 0.00012 -0.00017 0.00022 0.00005 2.06850 R5 2.31316 0.00058 -0.00059 -0.00013 -0.00072 2.31244 R6 2.58770 0.00144 0.00290 0.00498 0.00788 2.59558 R7 2.73055 0.00103 0.00194 0.00407 0.00601 2.73656 R8 1.90917 -0.00031 0.00249 0.00143 0.00392 1.91309 R9 2.91602 0.00209 -0.00046 0.01336 0.01269 2.92871 R10 2.90047 0.00011 -0.00097 0.00138 0.00036 2.90084 R11 2.06419 -0.00018 -0.00026 -0.00072 -0.00098 2.06320 R12 2.90269 0.00086 0.00008 0.00651 0.00642 2.90910 R13 2.66797 -0.00133 -0.00061 -0.00432 -0.00493 2.66304 R14 2.07666 -0.00019 0.00017 -0.00040 -0.00023 2.07643 R15 2.91542 0.00114 -0.00064 0.00170 0.00113 2.91655 R16 2.69245 0.00030 -0.00019 0.00053 0.00034 2.69280 R17 2.08162 -0.00020 0.00035 -0.00033 0.00001 2.08163 R18 2.68319 0.00148 -0.00095 -0.00101 -0.00175 2.68144 R19 2.89477 0.00089 -0.00119 0.00229 0.00110 2.89588 R20 2.07299 -0.00010 0.00011 -0.00016 -0.00005 2.07294 R21 2.69360 0.00095 -0.00019 -0.00079 -0.00080 2.69280 R22 2.62067 0.00039 -0.00194 -0.00069 -0.00263 2.61804 R23 2.09693 -0.00052 0.00087 -0.00086 0.00000 2.09694 R24 1.83525 0.00031 -0.00036 0.00027 -0.00008 1.83517 R25 2.70509 0.00447 0.00451 0.01204 0.01654 2.72163 R26 2.06726 -0.00033 -0.00016 -0.00123 -0.00139 2.06586 R27 2.07147 -0.00034 -0.00014 -0.00131 -0.00145 2.07002 R28 2.98613 0.00801 0.00557 0.01494 0.02052 3.00665 R29 2.78158 0.00045 0.00031 0.00142 0.00173 2.78331 R30 3.04132 0.01250 0.00785 0.02128 0.02913 3.07045 R31 3.04140 0.01226 0.00779 0.02098 0.02878 3.07018 R32 1.82997 0.00159 0.00324 0.00489 0.00812 1.83809 R33 1.83010 0.00152 0.00326 0.00481 0.00807 1.83817 R34 1.83018 0.00049 -0.00051 0.00044 -0.00006 1.83012 R35 1.83831 0.00033 -0.00029 0.00024 -0.00004 1.83826 A1 1.89656 -0.00031 -0.00046 -0.00288 -0.00335 1.89321 A2 1.89740 0.00044 -0.00111 0.00238 0.00127 1.89867 A3 1.98877 0.00006 0.00013 -0.00003 0.00010 1.98887 A4 1.87367 0.00002 -0.00082 0.00035 -0.00048 1.87319 A5 1.90123 0.00006 0.00114 0.00104 0.00218 1.90341 A6 1.90289 -0.00028 0.00107 -0.00085 0.00022 1.90311 A7 2.12874 -0.00085 0.00192 -0.00139 0.00032 2.12906 A8 2.01260 -0.00001 -0.00210 -0.00171 -0.00403 2.00857 A9 2.14173 0.00087 0.00017 0.00366 0.00362 2.14536 A10 2.11804 0.00255 -0.00544 0.00791 0.00232 2.12036 A11 2.08184 -0.00156 0.00222 -0.00713 -0.00506 2.07678 A12 2.08150 -0.00101 0.00310 -0.00211 0.00083 2.08233 A13 1.95626 0.00071 0.00174 -0.00211 -0.00007 1.95619 A14 1.96518 -0.00027 0.00301 -0.00751 -0.00419 1.96099 A15 1.85352 0.00026 -0.00362 -0.00123 -0.00501 1.84851 A16 1.89916 -0.00029 -0.00188 0.01533 0.01272 1.91187 A17 1.90250 -0.00030 0.00017 -0.00084 -0.00054 1.90196 A18 1.88470 -0.00014 0.00047 -0.00420 -0.00364 1.88106 A19 1.89818 0.00108 -0.00371 0.02499 0.02044 1.91863 A20 1.97005 -0.00029 0.00259 -0.01002 -0.00697 1.96308 A21 1.90677 -0.00027 -0.00051 -0.00028 -0.00070 1.90607 A22 1.95140 -0.00093 0.00161 -0.01594 -0.01391 1.93749 A23 1.90342 -0.00046 0.00100 -0.00393 -0.00289 1.90053 A24 1.83202 0.00083 -0.00088 0.00438 0.00331 1.83533 A25 1.94530 -0.00109 -0.00055 0.00836 0.00717 1.95247 A26 1.82317 0.00114 -0.00351 0.00937 0.00595 1.82911 A27 1.90868 -0.00023 0.00089 -0.01277 -0.01166 1.89702 A28 1.94165 0.00017 0.00090 0.00726 0.00812 1.94977 A29 1.91583 0.00076 -0.00068 -0.00370 -0.00415 1.91167 A30 1.92746 -0.00078 0.00297 -0.00844 -0.00554 1.92192 A31 1.94438 0.00033 0.00087 0.00512 0.00573 1.95011 A32 1.94973 0.00059 -0.00197 0.00361 0.00172 1.95145 A33 1.90246 -0.00057 0.00084 -0.00700 -0.00611 1.89635 A34 1.97506 -0.00044 -0.00055 0.00332 0.00281 1.97788 A35 1.82005 0.00006 0.00009 -0.00446 -0.00429 1.81576 A36 1.86447 -0.00005 0.00096 -0.00207 -0.00115 1.86331 A37 2.03623 -0.00015 -0.00020 -0.00080 -0.00124 2.03499 A38 1.92473 0.00024 -0.00171 0.00643 0.00432 1.92905 A39 1.91056 -0.00029 0.00050 -0.00481 -0.00410 1.90646 A40 1.91670 0.00043 -0.00102 0.00440 0.00333 1.92003 A41 1.87864 0.00016 0.00030 -0.00406 -0.00361 1.87503 A42 1.89722 -0.00030 -0.00067 0.00221 0.00156 1.89878 A43 1.93570 -0.00024 0.00268 -0.00420 -0.00156 1.93414 A44 1.87469 -0.00096 0.00125 -0.00497 -0.00372 1.87096 A45 1.88687 -0.00078 -0.00108 -0.00598 -0.00706 1.87982 A46 1.96431 0.00020 0.00111 0.00370 0.00477 1.96908 A47 1.90829 0.00045 0.00083 0.00457 0.00535 1.91364 A48 1.89214 0.00031 -0.00080 -0.00014 -0.00092 1.89122 A49 1.92198 -0.00005 -0.00084 -0.00424 -0.00507 1.91691 A50 1.89025 -0.00013 0.00077 0.00187 0.00258 1.89283 A51 2.14992 -0.00017 -0.00604 -0.00563 -0.01167 2.13825 A52 2.02233 -0.00065 0.00360 -0.00046 0.00320 2.02553 A53 1.75773 0.00121 -0.00532 0.00396 -0.00151 1.75622 A54 1.75869 0.00110 -0.00459 0.00383 -0.00092 1.75777 A55 2.02388 -0.00097 0.00337 -0.00367 -0.00027 2.02361 A56 2.02047 -0.00072 0.00353 -0.00232 0.00122 2.02169 A57 1.84313 0.00056 -0.00241 0.00026 -0.00238 1.84075 A58 1.98844 0.00014 -0.00490 -0.00529 -0.01019 1.97825 A59 1.98573 0.00015 -0.00517 -0.00547 -0.01064 1.97508 A60 1.91148 -0.00101 0.00263 -0.00495 -0.00232 1.90916 A61 1.85274 0.00003 0.00051 0.00071 0.00122 1.85396 D1 0.97611 0.00048 -0.00186 0.02130 0.01942 0.99553 D2 -2.14970 -0.00030 0.00013 -0.01746 -0.01731 -2.16701 D3 -1.05789 0.00038 0.00001 0.02115 0.02113 -1.03676 D4 2.09948 -0.00040 0.00200 -0.01761 -0.01559 2.08389 D5 3.09933 0.00037 -0.00065 0.02051 0.01984 3.11917 D6 -0.02648 -0.00040 0.00134 -0.01825 -0.01688 -0.04336 D7 3.14017 0.00032 0.00559 0.02389 0.02947 -3.11354 D8 -0.06638 -0.00012 0.00112 0.00004 0.00124 -0.06515 D9 0.01449 -0.00045 0.00761 -0.01514 -0.00760 0.00689 D10 3.09112 -0.00088 0.00314 -0.03899 -0.03584 3.05529 D11 1.84841 -0.00078 -0.00748 -0.06007 -0.06737 1.78103 D12 -2.28660 -0.00082 -0.00649 -0.04710 -0.05379 -2.34039 D13 -0.22744 -0.00098 -0.00643 -0.05710 -0.06357 -0.29101 D14 -1.22824 -0.00032 -0.00301 -0.03604 -0.03884 -1.26707 D15 0.91995 -0.00036 -0.00203 -0.02307 -0.02526 0.89469 D16 2.97911 -0.00052 -0.00196 -0.03308 -0.03503 2.94407 D17 -3.09267 -0.00038 0.01315 -0.06564 -0.05259 3.13793 D18 -0.91647 -0.00098 0.01437 -0.07464 -0.06031 -0.97678 D19 1.11466 -0.00031 0.01451 -0.07539 -0.06083 1.05384 D20 1.00552 -0.00032 0.00944 -0.06578 -0.05658 0.94894 D21 -3.10147 -0.00092 0.01066 -0.07478 -0.06430 3.11742 D22 -1.07034 -0.00025 0.01080 -0.07553 -0.06482 -1.13515 D23 -1.04593 0.00017 0.00985 -0.06895 -0.05914 -1.10507 D24 1.13027 -0.00043 0.01107 -0.07795 -0.06687 1.06341 D25 -3.12178 0.00025 0.01121 -0.07870 -0.06738 3.09402 D26 3.08292 0.00028 -0.01084 0.03228 0.02153 3.10445 D27 1.01919 0.00011 -0.01049 0.03633 0.02586 1.04505 D28 -1.10987 0.00033 -0.01348 0.04182 0.02832 -1.08155 D29 -1.02049 0.00079 -0.00787 0.03568 0.02798 -0.99252 D30 -3.08423 0.00063 -0.00752 0.03972 0.03231 -3.05192 D31 1.06990 0.00084 -0.01051 0.04522 0.03477 1.10467 D32 1.04221 0.00021 -0.00845 0.04077 0.03231 1.07452 D33 -1.02152 0.00004 -0.00809 0.04481 0.03664 -0.98488 D34 3.13260 0.00025 -0.01109 0.05031 0.03910 -3.11148 D35 -0.94219 0.00020 -0.00516 0.06014 0.05512 -0.88707 D36 1.15624 0.00052 -0.00659 0.07891 0.07244 1.22868 D37 -3.06370 0.00011 -0.00455 0.06798 0.06357 -3.00013 D38 -3.12934 0.00043 -0.00696 0.06589 0.05904 -3.07030 D39 -1.03091 0.00075 -0.00839 0.08467 0.07635 -0.95456 D40 1.03233 0.00035 -0.00635 0.07373 0.06749 1.09982 D41 1.13576 0.00023 -0.00739 0.07210 0.06465 1.20040 D42 -3.04900 0.00055 -0.00883 0.09088 0.08196 -2.96703 D43 -0.98575 0.00015 -0.00679 0.07994 0.07310 -0.91266 D44 -1.11785 -0.00002 -0.00006 0.00302 0.00317 -1.11468 D45 1.02902 0.00047 -0.00180 0.01632 0.01432 1.04334 D46 3.09025 -0.00006 -0.00029 0.00600 0.00570 3.09594 D47 0.87984 0.00026 -0.00031 -0.01969 -0.02004 0.85980 D48 -1.34806 0.00012 0.00131 -0.03117 -0.02990 -1.37796 D49 2.87883 0.00018 0.00075 -0.02635 -0.02565 2.85317 D50 -1.14733 -0.00058 0.00385 -0.04115 -0.03728 -1.18461 D51 2.90795 -0.00072 0.00547 -0.05262 -0.04714 2.86081 D52 0.85165 -0.00066 0.00491 -0.04781 -0.04289 0.80876 D53 2.99720 -0.00023 -0.00002 -0.03279 -0.03284 2.96436 D54 0.76930 -0.00038 0.00160 -0.04427 -0.04270 0.72660 D55 -1.28700 -0.00031 0.00104 -0.03945 -0.03846 -1.32546 D56 3.01034 0.00027 0.00310 -0.00186 0.00145 3.01179 D57 -1.17197 -0.00026 0.00076 0.01759 0.01810 -1.15387 D58 0.95996 0.00029 0.00246 0.01200 0.01450 0.97446 D59 -0.92904 -0.00081 0.00324 -0.01863 -0.01541 -0.94445 D60 1.28511 -0.00009 0.00084 -0.00680 -0.00595 1.27915 D61 -2.97859 -0.00033 0.00178 -0.01032 -0.00852 -2.98711 D62 -3.09223 0.00042 -0.00034 0.01270 0.01229 -3.07994 D63 1.10166 0.00043 0.00068 0.01457 0.01521 1.11688 D64 -0.99974 0.00016 -0.00152 0.00667 0.00507 -0.99467 D65 0.97964 -0.00016 0.00060 0.00003 0.00070 0.98034 D66 -1.10965 -0.00015 0.00162 0.00191 0.00362 -1.10603 D67 3.07213 -0.00042 -0.00058 -0.00599 -0.00652 3.06561 D68 -1.01327 0.00003 0.00019 0.00493 0.00511 -1.00816 D69 -3.10257 0.00004 0.00121 0.00681 0.00803 -3.09453 D70 1.07921 -0.00023 -0.00099 -0.00110 -0.00211 1.07710 D71 1.01000 0.00022 0.00063 0.01009 0.01050 1.02050 D72 3.09322 0.00010 0.00044 0.00550 0.00583 3.09904 D73 -1.09213 -0.00027 0.00343 -0.00062 0.00276 -1.08938 D74 3.05455 -0.00021 -0.00501 -0.01812 -0.02326 3.03130 D75 0.96232 -0.00043 -0.00341 -0.02073 -0.02401 0.93831 D76 -1.11101 -0.00002 -0.00427 -0.01852 -0.02281 -1.13382 D77 2.85492 0.00049 0.00227 0.02062 0.02289 2.87781 D78 -1.29409 0.00045 0.00247 0.02142 0.02390 -1.27019 D79 0.77106 0.00045 0.00243 0.02116 0.02356 0.79462 D80 3.06706 0.00022 0.00056 0.00587 0.00642 3.07349 D81 0.86911 0.00093 -0.00200 0.00783 0.00601 0.87511 D82 -1.02174 -0.00026 0.00382 0.00551 0.00915 -1.01259 D83 -3.06136 -0.00261 -0.00224 -0.04005 -0.04241 -3.10377 D84 1.02491 -0.00211 -0.00494 -0.04025 -0.04516 0.97975 D85 -1.23768 -0.00087 -0.01011 -0.03453 -0.04454 -1.28222 D86 3.09429 0.00265 0.00198 0.04072 0.04281 3.13711 D87 -0.99327 0.00222 0.00529 0.04160 0.04687 -0.94640 D88 1.27131 0.00084 0.01036 0.03511 0.04538 1.31670 Item Value Threshold Converged? Maximum Force 0.012497 0.002500 NO RMS Force 0.001620 0.001667 YES Maximum Displacement 0.298604 0.010000 NO RMS Displacement 0.060907 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524038 0.000000 3 O 2.407466 1.223691 0.000000 4 N 2.446234 1.373524 2.282734 0.000000 5 C 3.813664 2.461998 2.802651 1.448126 0.000000 6 C 4.661010 3.418876 3.680711 2.487235 1.549807 7 C 6.085468 4.725627 4.748497 3.825971 2.529468 8 C 6.707339 5.373825 5.521691 4.279638 2.919075 9 O 6.095949 4.778410 4.952041 3.719084 2.433296 10 C 4.822356 3.641542 4.074680 2.478821 1.535056 11 O 4.774079 3.727588 4.112859 2.865180 2.382599 12 C 7.328933 6.180321 6.565568 4.918215 3.801599 13 O 8.217198 7.097851 7.502512 5.812196 4.725333 14 P 9.477876 8.471237 8.971984 7.137393 6.172736 15 O 10.394975 9.412117 9.910131 8.094390 7.156813 16 O 8.961286 8.156194 8.839479 6.785632 6.086057 17 O 10.276187 9.183743 9.572600 7.895486 6.812178 18 O 6.251429 4.778854 4.434299 4.224109 2.930399 19 O 4.475979 3.346998 3.406145 2.910787 2.461239 20 H 1.094201 2.139337 2.706909 3.176752 4.460641 21 H 1.094687 2.143725 2.725938 3.151692 4.428260 22 H 1.094602 2.208037 3.316735 2.562780 4.010760 23 H 2.559575 2.063812 3.169964 1.012364 2.134770 24 H 3.993424 2.488709 2.333731 2.038633 1.091800 25 H 4.849562 3.856380 4.391380 2.744373 2.174829 26 H 6.799533 5.526656 5.581019 4.631867 3.475879 27 H 7.632392 6.234247 6.227753 5.236113 3.819385 28 H 5.043168 4.092097 4.764663 2.765385 2.180237 29 H 5.666773 4.685900 5.074673 3.775572 3.221606 30 H 6.717270 5.727870 6.295351 4.399818 3.542564 31 H 8.024275 6.872507 7.202051 5.660237 4.540475 32 H 9.752765 9.019218 9.743237 7.648760 7.013375 33 H 11.121428 10.074125 10.498267 8.770284 7.732639 34 H 7.211830 5.729753 5.331328 5.166074 3.827493 35 H 4.643596 3.379150 3.086276 3.206151 2.629392 6 7 8 9 10 6 C 0.000000 7 C 1.539431 0.000000 8 C 2.553777 1.543373 0.000000 9 O 2.881286 2.453013 1.418959 0.000000 10 C 2.519899 2.906171 2.419601 1.424971 0.000000 11 O 3.734847 4.150640 3.582600 2.265536 1.385407 12 C 3.240581 2.547108 1.532432 2.466507 3.109299 13 O 4.503600 3.785656 2.401049 2.828765 3.630117 14 P 5.843383 5.172990 3.916459 4.404666 5.073186 15 O 7.050856 6.375508 4.974200 5.176919 5.872722 16 O 5.688169 5.397204 4.410324 4.877463 5.124875 17 O 6.154651 5.229392 4.219914 5.116082 5.963709 18 O 2.349705 1.424966 2.457607 2.985729 3.539182 19 O 1.409219 2.431323 3.795142 4.184205 3.784888 20 H 5.504716 6.843025 7.365032 6.592603 5.329810 21 H 4.998351 6.447875 7.270572 6.819579 5.618223 22 H 4.804593 6.278705 6.768854 6.169984 4.804319 23 H 2.909576 4.296934 4.613560 4.102550 2.759523 24 H 2.166627 2.778684 3.261994 2.673608 2.138178 25 H 1.098801 2.161623 2.855797 3.291577 2.789673 26 H 2.161054 1.101552 2.175352 3.383543 3.865027 27 H 3.472380 2.160616 1.096954 1.992920 3.291183 28 H 2.787789 3.295634 2.706350 2.068958 1.109652 29 H 4.419300 4.617034 3.736850 2.371778 1.912606 30 H 3.013483 2.863971 2.200663 2.806717 2.920949 31 H 3.650291 2.761873 2.162607 3.392150 4.089482 32 H 6.574051 6.300734 5.356743 5.848068 6.070699 33 H 7.040578 6.149143 5.186060 6.072455 6.879168 34 H 3.213180 1.970945 2.683310 3.383204 4.219653 35 H 1.923065 2.563665 3.964025 4.260174 4.002543 11 12 13 14 15 11 O 0.000000 12 C 4.316988 0.000000 13 O 4.519352 1.440227 0.000000 14 P 5.903097 2.658751 1.591049 0.000000 15 O 6.433052 3.937640 2.599872 1.472866 0.000000 16 O 6.031305 2.939361 2.474804 1.624811 2.627415 17 O 6.970236 3.013843 2.476280 1.624667 2.625715 18 O 4.491061 3.790171 4.837264 6.299204 7.383472 19 O 4.836283 4.500684 5.835238 7.123883 8.387921 20 H 5.003108 8.073357 8.855960 10.149599 10.966736 21 H 5.721483 7.892558 8.901159 10.152099 11.158627 22 H 4.795849 7.172944 8.003678 9.140130 10.034551 23 H 3.172691 4.946578 5.789759 6.962616 7.912659 24 H 2.586963 4.449643 5.306924 6.839753 7.757116 25 H 4.074929 2.987545 4.283011 5.425177 6.697143 26 H 5.172916 2.655040 3.998850 5.163366 6.484462 27 H 4.249496 2.126297 2.584089 4.012885 4.932753 28 H 2.059953 2.803442 3.278423 4.516471 5.360387 29 H 0.971129 4.308031 4.192841 5.478834 5.813864 30 H 4.160487 1.093208 2.064261 3.003397 4.287752 31 H 5.350349 1.095406 2.084364 2.835097 4.234247 32 H 6.945996 3.863552 3.367562 2.199693 2.877589 33 H 7.869244 3.935430 3.368069 2.197503 2.861619 34 H 5.137498 3.975166 4.898644 6.295446 7.334937 35 H 4.911082 4.938118 6.208794 7.594140 8.802046 16 17 18 19 20 16 O 0.000000 17 O 2.586024 0.000000 18 O 6.712696 6.291797 0.000000 19 O 6.898565 7.269285 2.708395 0.000000 20 H 9.705346 11.028468 6.884514 5.379772 0.000000 21 H 9.589096 10.831190 6.552677 4.504871 1.763248 22 H 8.472216 10.018929 6.674285 4.794305 1.782576 23 H 6.402212 7.809919 4.944881 3.419514 3.361835 24 H 6.946404 7.407969 2.613757 2.725074 4.469926 25 H 4.998633 5.778494 3.302102 2.000743 5.780369 26 H 5.320175 4.916310 2.079358 2.706035 7.641696 27 H 4.857324 4.088480 2.606939 4.564022 8.234525 28 H 4.288515 5.529669 4.252958 4.099591 5.643420 29 H 5.731129 6.668125 5.026309 5.628021 5.855163 30 H 2.680451 3.592150 4.230487 4.270240 7.510359 31 H 3.119409 2.574422 3.983202 4.701032 8.836420 32 H 0.972677 2.902455 7.629974 7.734762 10.509805 33 H 2.916251 0.972717 7.222971 8.119905 11.890873 34 H 6.898883 6.106204 0.968457 3.568215 7.821128 35 H 7.542512 7.708141 2.293607 0.972767 5.421260 21 22 23 24 25 21 H 0.000000 22 H 1.782780 0.000000 23 H 3.288176 2.230873 0.000000 24 H 4.563404 4.446805 2.954759 0.000000 25 H 5.183905 4.753490 2.770594 3.069063 0.000000 26 H 7.047663 6.940953 4.988131 3.803915 2.428397 27 H 8.186837 7.766464 5.649732 3.928849 3.879363 28 H 5.834103 4.786058 2.636362 3.064156 2.602621 29 H 6.641155 5.603458 3.957401 3.449404 4.665658 30 H 7.279141 6.434422 4.235396 4.401062 2.439939 31 H 8.479492 7.889036 5.699213 5.144646 3.353519 32 H 10.361816 9.203356 7.201428 7.896866 5.823349 33 H 11.664816 10.816017 8.628785 8.358874 6.596842 34 H 7.509038 7.636808 5.866107 3.487558 4.063103 35 H 4.657273 5.153350 3.926040 2.482479 2.801887 26 27 28 29 30 26 H 0.000000 27 H 2.598590 0.000000 28 H 4.045466 3.686541 0.000000 29 H 5.593615 4.275612 2.322536 0.000000 30 H 2.993526 3.065674 2.285899 4.235534 0.000000 31 H 2.420310 2.460817 3.807785 5.384014 1.775677 32 H 6.140731 5.761004 5.194855 6.617675 3.591625 33 H 5.763826 5.047989 6.380578 7.534455 4.405838 34 H 2.315183 2.432617 4.912123 5.549709 4.618226 35 H 2.973830 4.570897 4.544756 5.726790 4.876760 31 32 33 34 35 31 H 0.000000 32 H 3.901711 0.000000 33 H 3.440339 2.907383 0.000000 34 H 4.010486 7.791053 7.015035 0.000000 35 H 5.154953 8.415613 8.593603 3.144631 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.260072 -1.744941 -1.094509 2 6 0 4.375807 -0.803967 -0.284980 3 8 0 4.844490 0.027798 0.480476 4 7 0 3.026442 -0.944195 -0.499730 5 6 0 2.061815 -0.097497 0.170843 6 6 0 1.523435 1.020726 -0.757395 7 6 0 0.500852 1.885671 0.001581 8 6 0 -0.582201 1.026393 0.687611 9 8 0 -0.013318 -0.033689 1.439968 10 6 0 0.885080 -0.896602 0.748011 11 8 0 1.364969 -1.817605 1.664970 12 6 0 -1.652156 0.559709 -0.305238 13 8 0 -2.655590 -0.158335 0.437586 14 15 0 -4.088938 -0.494600 -0.165636 15 8 0 -4.972588 -1.311801 0.683290 16 8 0 -3.667633 -1.150105 -1.591409 17 8 0 -4.626471 0.997797 -0.516852 18 8 0 1.274187 2.615303 0.950326 19 8 0 2.554368 1.814844 -1.298185 20 1 0 5.894970 -2.305712 -0.401894 21 1 0 5.920443 -1.147568 -1.731216 22 1 0 4.703266 -2.450123 -1.719682 23 1 0 2.706859 -1.599906 -1.201720 24 1 0 2.595212 0.360640 1.006083 25 1 0 1.028103 0.563159 -1.624945 26 1 0 0.025107 2.577349 -0.711627 27 1 0 -1.093962 1.640807 1.438546 28 1 0 0.333800 -1.404950 -0.069912 29 1 0 0.594162 -2.234061 2.083912 30 1 0 -1.253787 -0.104498 -1.076752 31 1 0 -2.103756 1.428958 -0.795522 32 1 0 -4.430189 -1.399430 -2.141359 33 1 0 -5.515424 1.001227 -0.911731 34 1 0 0.711263 3.270604 1.388054 35 1 0 2.977364 2.261267 -0.544490 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6976749 0.1505027 0.1407328 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1791.6954908512 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.64641888 A.U. after 16 cycles Convg = 0.4500D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002405397 RMS 0.000668280 Step number 6 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 3.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00487 0.00701 0.01156 0.01240 Eigenvalues --- 0.01310 0.01333 0.01429 0.01460 0.02161 Eigenvalues --- 0.02369 0.02425 0.02853 0.03005 0.03090 Eigenvalues --- 0.03832 0.04149 0.04558 0.04623 0.04797 Eigenvalues --- 0.05240 0.05329 0.05340 0.05500 0.05514 Eigenvalues --- 0.05670 0.06009 0.06085 0.06507 0.06613 Eigenvalues --- 0.07028 0.07291 0.07382 0.08070 0.09192 Eigenvalues --- 0.10393 0.11507 0.11635 0.13768 0.13985 Eigenvalues --- 0.14564 0.14658 0.15368 0.15959 0.15963 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16015 Eigenvalues --- 0.16068 0.16698 0.17167 0.17281 0.18438 Eigenvalues --- 0.19684 0.20256 0.21488 0.21719 0.21964 Eigenvalues --- 0.21966 0.24304 0.25071 0.25184 0.25449 Eigenvalues --- 0.26563 0.26807 0.27248 0.27436 0.34151 Eigenvalues --- 0.34191 0.34288 0.34299 0.34318 0.34383 Eigenvalues --- 0.34437 0.34542 0.34638 0.34655 0.37789 Eigenvalues --- 0.38427 0.38848 0.41073 0.41317 0.41848 Eigenvalues --- 0.45201 0.50874 0.50958 0.51261 0.51557 Eigenvalues --- 0.62193 0.64311 0.69658 0.76902 0.80939 Eigenvalues --- 0.93858 0.94922 0.99487 1.034321000.00000 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 Cosine: 0.471 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.05294 0.00397 -0.10853 0.13984 -0.08823 Cosine: 0.810 > 0.500 Length: 1.170 GDIIS step was calculated using 5 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.05786673 RMS(Int)= 0.00071577 Iteration 2 RMS(Cart)= 0.00150651 RMS(Int)= 0.00009004 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00009004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88001 -0.00132 0.00279 -0.00202 0.00077 2.88078 R2 2.06774 0.00002 0.00009 -0.00020 -0.00011 2.06763 R3 2.06866 -0.00022 0.00010 -0.00044 -0.00033 2.06832 R4 2.06850 0.00001 -0.00002 0.00008 0.00006 2.06856 R5 2.31244 -0.00015 -0.00040 -0.00009 -0.00049 2.31195 R6 2.59558 -0.00205 0.00249 -0.00114 0.00134 2.59693 R7 2.73656 -0.00121 0.00191 -0.00161 0.00030 2.73686 R8 1.91309 -0.00213 0.00196 -0.00282 -0.00085 1.91224 R9 2.92871 -0.00131 0.00080 -0.00236 -0.00162 2.92709 R10 2.90084 -0.00053 -0.00061 -0.00012 -0.00070 2.90013 R11 2.06320 0.00061 -0.00034 0.00181 0.00147 2.06467 R12 2.90910 0.00010 0.00066 -0.00148 -0.00089 2.90821 R13 2.66304 0.00017 -0.00045 -0.00184 -0.00230 2.66074 R14 2.07643 -0.00008 -0.00002 -0.00018 -0.00020 2.07623 R15 2.91655 0.00007 -0.00047 -0.00032 -0.00081 2.91574 R16 2.69280 -0.00051 0.00017 -0.00154 -0.00137 2.69142 R17 2.08163 -0.00001 0.00036 -0.00037 -0.00001 2.08162 R18 2.68144 0.00079 -0.00074 0.00303 0.00235 2.68380 R19 2.89588 0.00005 -0.00090 0.00138 0.00048 2.89635 R20 2.07294 -0.00003 0.00008 -0.00016 -0.00008 2.07286 R21 2.69280 0.00006 -0.00023 0.00199 0.00182 2.69463 R22 2.61804 0.00223 -0.00135 0.00519 0.00384 2.62188 R23 2.09694 -0.00054 0.00063 -0.00208 -0.00146 2.09548 R24 1.83517 0.00049 -0.00028 0.00113 0.00085 1.83602 R25 2.72163 0.00064 0.00404 0.00570 0.00975 2.73138 R26 2.06586 0.00019 -0.00008 0.00003 -0.00005 2.06582 R27 2.07002 -0.00024 -0.00017 -0.00116 -0.00134 2.06868 R28 3.00665 -0.00043 0.00496 0.00522 0.01018 3.01683 R29 2.78331 -0.00108 0.00057 -0.00060 -0.00003 2.78328 R30 3.07045 0.00202 0.00691 0.01023 0.01714 3.08759 R31 3.07018 0.00186 0.00686 0.00995 0.01681 3.08698 R32 1.83809 -0.00218 0.00261 -0.00077 0.00184 1.83993 R33 1.83817 -0.00222 0.00262 -0.00086 0.00176 1.83993 R34 1.83012 0.00039 -0.00045 0.00109 0.00063 1.83075 R35 1.83826 -0.00004 -0.00031 0.00012 -0.00019 1.83807 A1 1.89321 0.00058 -0.00059 0.00306 0.00247 1.89568 A2 1.89867 -0.00039 -0.00076 -0.00139 -0.00216 1.89651 A3 1.98887 0.00002 0.00033 -0.00036 -0.00003 1.98883 A4 1.87319 0.00009 -0.00058 0.00170 0.00110 1.87429 A5 1.90341 -0.00034 0.00082 -0.00178 -0.00095 1.90246 A6 1.90311 0.00005 0.00075 -0.00107 -0.00033 1.90278 A7 2.12906 -0.00034 0.00152 -0.00219 -0.00082 2.12824 A8 2.00857 0.00090 -0.00174 0.00326 0.00137 2.00994 A9 2.14536 -0.00054 0.00021 -0.00047 -0.00041 2.14495 A10 2.12036 0.00092 -0.00346 0.00735 0.00377 2.12412 A11 2.07678 -0.00039 0.00128 -0.00501 -0.00385 2.07293 A12 2.08233 -0.00054 0.00197 -0.00392 -0.00207 2.08026 A13 1.95619 -0.00056 0.00188 -0.00536 -0.00339 1.95279 A14 1.96099 -0.00039 0.00216 -0.00376 -0.00150 1.95949 A15 1.84851 0.00064 -0.00342 0.00982 0.00638 1.85489 A16 1.91187 0.00081 -0.00053 0.00404 0.00319 1.91506 A17 1.90196 -0.00033 -0.00009 -0.00209 -0.00211 1.89985 A18 1.88106 -0.00018 -0.00017 -0.00246 -0.00256 1.87850 A19 1.91863 -0.00006 -0.00133 -0.00021 -0.00188 1.91675 A20 1.96308 -0.00053 0.00243 -0.00390 -0.00126 1.96182 A21 1.90607 0.00017 -0.00130 0.00026 -0.00102 1.90505 A22 1.93749 0.00062 0.00111 0.00196 0.00325 1.94074 A23 1.90053 -0.00020 0.00006 -0.00382 -0.00374 1.89679 A24 1.83533 0.00001 -0.00107 0.00582 0.00470 1.84003 A25 1.95247 -0.00013 -0.00092 -0.01072 -0.01198 1.94049 A26 1.82911 0.00046 -0.00215 0.00473 0.00264 1.83175 A27 1.89702 -0.00022 -0.00002 -0.00166 -0.00154 1.89548 A28 1.94977 -0.00082 0.00064 -0.00401 -0.00348 1.94629 A29 1.91167 0.00034 -0.00056 0.00734 0.00683 1.91851 A30 1.92192 0.00038 0.00320 0.00422 0.00737 1.92928 A31 1.95011 -0.00026 0.00089 -0.00503 -0.00432 1.94579 A32 1.95145 0.00013 -0.00143 0.00191 0.00053 1.95198 A33 1.89635 0.00003 0.00038 0.00028 0.00071 1.89705 A34 1.97788 0.00003 -0.00056 0.00123 0.00073 1.97860 A35 1.81576 0.00008 -0.00014 0.00087 0.00077 1.81652 A36 1.86331 -0.00001 0.00104 0.00094 0.00196 1.86527 A37 2.03499 0.00003 -0.00015 0.00347 0.00317 2.03816 A38 1.92905 -0.00039 -0.00094 0.00264 0.00155 1.93060 A39 1.90646 0.00016 -0.00022 -0.00126 -0.00142 1.90504 A40 1.92003 0.00012 -0.00075 0.00243 0.00167 1.92170 A41 1.87503 0.00031 -0.00013 0.00012 0.00003 1.87506 A42 1.89878 0.00005 -0.00034 0.00172 0.00137 1.90015 A43 1.93414 -0.00026 0.00247 -0.00571 -0.00325 1.93089 A44 1.87096 -0.00032 0.00071 -0.00432 -0.00360 1.86736 A45 1.87982 -0.00022 -0.00138 -0.00304 -0.00442 1.87539 A46 1.96908 -0.00007 0.00110 0.00018 0.00126 1.97034 A47 1.91364 -0.00006 0.00079 0.00114 0.00190 1.91554 A48 1.89122 0.00011 -0.00057 0.00046 -0.00009 1.89112 A49 1.91691 0.00019 -0.00067 -0.00002 -0.00069 1.91622 A50 1.89283 0.00006 0.00071 0.00125 0.00193 1.89475 A51 2.13825 -0.00017 -0.00431 -0.00212 -0.00643 2.13182 A52 2.02553 -0.00040 0.00285 -0.00250 0.00046 2.02600 A53 1.75622 0.00103 -0.00441 0.00903 0.00436 1.76058 A54 1.75777 0.00084 -0.00390 0.00801 0.00382 1.76159 A55 2.02361 -0.00080 0.00294 -0.00730 -0.00435 2.01926 A56 2.02169 -0.00083 0.00320 -0.00713 -0.00392 2.01776 A57 1.84075 0.00062 -0.00187 0.00385 0.00157 1.84232 A58 1.97825 -0.00067 -0.00399 -0.00519 -0.00918 1.96906 A59 1.97508 -0.00054 -0.00419 -0.00443 -0.00862 1.96646 A60 1.90916 -0.00078 0.00161 -0.00708 -0.00547 1.90370 A61 1.85396 0.00027 0.00097 0.00114 0.00210 1.85606 D1 0.99553 -0.00046 -0.00091 -0.01653 -0.01743 0.97810 D2 -2.16701 0.00054 -0.00030 0.01494 0.01465 -2.15235 D3 -1.03676 -0.00068 0.00056 -0.01946 -0.01891 -1.05567 D4 2.08389 0.00032 0.00117 0.01201 0.01318 2.09706 D5 3.11917 -0.00047 -0.00006 -0.01681 -0.01688 3.10229 D6 -0.04336 0.00053 0.00055 0.01466 0.01521 -0.02816 D7 -3.11354 -0.00035 0.00472 -0.00814 -0.00343 -3.11697 D8 -0.06515 -0.00058 0.00065 -0.02810 -0.02743 -0.09258 D9 0.00689 0.00066 0.00537 0.02364 0.02899 0.03588 D10 3.05529 0.00044 0.00130 0.00368 0.00499 3.06028 D11 1.78103 -0.00073 -0.00826 -0.05223 -0.06048 1.72055 D12 -2.34039 -0.00040 -0.00612 -0.05387 -0.06001 -2.40040 D13 -0.29101 -0.00043 -0.00714 -0.05285 -0.06000 -0.35101 D14 -1.26707 -0.00051 -0.00416 -0.03216 -0.03629 -1.30337 D15 0.89469 -0.00018 -0.00203 -0.03379 -0.03582 0.85887 D16 2.94407 -0.00021 -0.00304 -0.03277 -0.03582 2.90826 D17 3.13793 -0.00016 0.00787 -0.00265 0.00519 -3.14007 D18 -0.97678 0.00022 0.01019 -0.00306 0.00710 -0.96968 D19 1.05384 0.00001 0.00952 0.00198 0.01151 1.06534 D20 0.94894 0.00015 0.00419 0.00309 0.00722 0.95616 D21 3.11742 0.00053 0.00650 0.00268 0.00913 3.12655 D22 -1.13515 0.00033 0.00583 0.00772 0.01353 -1.12162 D23 -1.10507 0.00009 0.00475 0.00495 0.00970 -1.09536 D24 1.06341 0.00047 0.00707 0.00454 0.01162 1.07502 D25 3.09402 0.00027 0.00640 0.00958 0.01602 3.11004 D26 3.10445 0.00048 -0.00679 0.02786 0.02111 3.12556 D27 1.04505 0.00023 -0.00591 0.02692 0.02101 1.06606 D28 -1.08155 0.00037 -0.00836 0.03326 0.02489 -1.05666 D29 -0.99252 0.00007 -0.00327 0.02120 0.01800 -0.97452 D30 -3.05192 -0.00018 -0.00239 0.02026 0.01790 -3.03401 D31 1.10467 -0.00004 -0.00484 0.02660 0.02178 1.12645 D32 1.07452 0.00002 -0.00378 0.01953 0.01576 1.09028 D33 -0.98488 -0.00022 -0.00290 0.01859 0.01566 -0.96921 D34 -3.11148 -0.00009 -0.00535 0.02493 0.01955 -3.09194 D35 -0.88707 -0.00003 -0.00232 -0.02473 -0.02698 -0.91405 D36 1.22868 -0.00080 -0.00364 -0.03253 -0.03609 1.19259 D37 -3.00013 -0.00023 -0.00101 -0.02597 -0.02691 -3.02704 D38 -3.07030 0.00025 -0.00538 -0.02096 -0.02631 -3.09661 D39 -0.95456 -0.00052 -0.00670 -0.02876 -0.03542 -0.98997 D40 1.09982 0.00006 -0.00407 -0.02220 -0.02624 1.07358 D41 1.20040 0.00001 -0.00473 -0.02686 -0.03161 1.16880 D42 -2.96703 -0.00076 -0.00605 -0.03466 -0.04072 -3.00775 D43 -0.91266 -0.00018 -0.00342 -0.02810 -0.03154 -0.94420 D44 -1.11468 -0.00001 -0.00204 0.00739 0.00542 -1.10926 D45 1.04334 -0.00001 -0.00117 0.00572 0.00447 1.04781 D46 3.09594 0.00007 -0.00114 0.00554 0.00441 3.10035 D47 0.85980 0.00013 0.00052 0.02771 0.02822 0.88802 D48 -1.37796 0.00019 0.00175 0.02861 0.03035 -1.34761 D49 2.85317 0.00010 0.00104 0.02616 0.02719 2.88036 D50 -1.18461 0.00017 0.00348 0.03137 0.03488 -1.14973 D51 2.86081 0.00023 0.00471 0.03228 0.03701 2.89782 D52 0.80876 0.00014 0.00401 0.02983 0.03385 0.84261 D53 2.96436 -0.00000 -0.00050 0.02361 0.02309 2.98745 D54 0.72660 0.00006 0.00072 0.02452 0.02522 0.75182 D55 -1.32546 -0.00003 0.00002 0.02207 0.02206 -1.30340 D56 3.01179 0.00028 0.00296 0.01706 0.02012 3.03191 D57 -1.15387 -0.00004 0.00074 0.00485 0.00540 -1.14846 D58 0.97446 0.00010 0.00243 0.01440 0.01691 0.99137 D59 -0.94445 -0.00020 0.00036 -0.00991 -0.00952 -0.95397 D60 1.27915 -0.00021 -0.00132 -0.01054 -0.01184 1.26731 D61 -2.98711 -0.00016 -0.00043 -0.00831 -0.00870 -2.99581 D62 -3.07994 -0.00021 -0.00144 -0.02560 -0.02709 -3.10702 D63 1.11688 -0.00015 -0.00050 -0.02427 -0.02480 1.09208 D64 -0.99467 -0.00014 -0.00261 -0.02678 -0.02945 -1.02412 D65 0.98034 0.00001 -0.00091 -0.02135 -0.02222 0.95812 D66 -1.10603 0.00007 0.00002 -0.02001 -0.01993 -1.12596 D67 3.06561 0.00007 -0.00208 -0.02253 -0.02458 3.04103 D68 -1.00816 -0.00010 -0.00109 -0.02361 -0.02471 -1.03287 D69 -3.09453 -0.00005 -0.00016 -0.02227 -0.02242 -3.11695 D70 1.07710 -0.00004 -0.00226 -0.02479 -0.02707 1.05003 D71 1.02050 -0.00031 0.00051 -0.01707 -0.01662 1.00388 D72 3.09904 -0.00015 -0.00038 -0.01702 -0.01743 3.08161 D73 -1.08938 -0.00024 0.00229 -0.02281 -0.02053 -1.10991 D74 3.03130 -0.00021 -0.00471 -0.01442 -0.01918 3.01211 D75 0.93831 -0.00001 -0.00338 -0.01694 -0.02026 0.91805 D76 -1.13382 -0.00012 -0.00423 -0.01586 -0.02010 -1.15392 D77 2.87781 0.00044 0.00270 0.02656 0.02926 2.90707 D78 -1.27019 0.00029 0.00285 0.02524 0.02810 -1.24209 D79 0.79462 0.00054 0.00298 0.02701 0.02997 0.82460 D80 3.07349 0.00029 0.00069 0.00727 0.00795 3.08144 D81 0.87511 0.00077 -0.00161 0.01124 0.00993 0.88504 D82 -1.01259 -0.00037 0.00365 0.00276 0.00612 -1.00648 D83 -3.10377 -0.00226 -0.00289 -0.05206 -0.05516 3.12426 D84 0.97975 -0.00204 -0.00514 -0.05131 -0.05640 0.92335 D85 -1.28222 -0.00085 -0.00988 -0.03946 -0.04918 -1.33139 D86 3.13711 0.00241 0.00274 0.05378 0.05672 -3.08936 D87 -0.94640 0.00203 0.00549 0.05237 0.05781 -0.88859 D88 1.31670 0.00086 0.01007 0.04042 0.05034 1.36703 Item Value Threshold Converged? Maximum Force 0.002405 0.002500 YES RMS Force 0.000668 0.001667 YES Maximum Displacement 0.258309 0.010000 NO RMS Displacement 0.058400 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524444 0.000000 3 O 2.407075 1.223433 0.000000 4 N 2.448232 1.374236 2.282896 0.000000 5 C 3.816952 2.465347 2.807599 1.448286 0.000000 6 C 4.642619 3.388967 3.641839 2.483802 1.548949 7 C 6.070872 4.703393 4.718076 3.822189 2.526716 8 C 6.701378 5.371281 5.527109 4.272981 2.916624 9 O 6.111359 4.802491 4.991073 3.720204 2.435070 10 C 4.833406 3.661647 4.104485 2.477390 1.534684 11 O 4.811416 3.776517 4.172117 2.874065 2.382708 12 C 7.288159 6.146400 6.540479 4.887204 3.782528 13 O 8.165006 7.061517 7.487017 5.762894 4.692947 14 P 9.389661 8.408416 8.936427 7.064555 6.129032 15 O 10.311578 9.358927 9.890367 8.021379 7.113839 16 O 8.821131 8.045940 8.753712 6.678563 6.018842 17 O 10.213538 9.145126 9.560081 7.853439 6.799265 18 O 6.231036 4.749023 4.397334 4.204664 2.906711 19 O 4.437509 3.289396 3.328910 2.900834 2.458487 20 H 1.094141 2.141468 2.702839 3.175042 4.461132 21 H 1.094510 2.142356 2.729902 3.156681 4.434548 22 H 1.094635 2.208400 3.316315 2.564876 4.012948 23 H 2.559382 2.061816 3.168241 1.011914 2.133312 24 H 4.010350 2.509611 2.362000 2.044090 1.092577 25 H 4.832044 3.827471 4.354269 2.744349 2.173244 26 H 6.773361 5.489007 5.525539 4.628372 3.474342 27 H 7.639930 6.246906 6.253301 5.237746 3.824394 28 H 5.033448 4.092895 4.775183 2.753684 2.180557 29 H 5.709897 4.736944 5.135668 3.785881 3.219722 30 H 6.656281 5.673192 6.246097 4.356101 3.514429 31 H 7.993244 6.845308 7.178553 5.645332 4.536303 32 H 9.596272 8.899591 9.651326 7.535345 6.946750 33 H 11.062554 10.040472 10.490551 8.734966 7.727017 34 H 7.191866 5.701258 5.297595 5.144905 3.801520 35 H 4.603001 3.320852 3.002769 3.192042 2.625601 6 7 8 9 10 6 C 0.000000 7 C 1.538960 0.000000 8 C 2.542650 1.542945 0.000000 9 O 2.876241 2.450072 1.420203 0.000000 10 C 2.521726 2.910767 2.423849 1.425936 0.000000 11 O 3.735903 4.146931 3.587199 2.267971 1.387439 12 C 3.210005 2.547419 1.532685 2.468333 3.108249 13 O 4.469036 3.788422 2.401469 2.816276 3.603383 14 P 5.801797 5.183976 3.923837 4.393973 5.036566 15 O 7.011013 6.385607 4.982071 5.166379 5.833245 16 O 5.630170 5.404664 4.418235 4.862228 5.075867 17 O 6.138835 5.266125 4.247105 5.129869 5.955974 18 O 2.351139 1.424240 2.453757 2.958898 3.510933 19 O 1.408004 2.432649 3.788876 4.183823 3.784251 20 H 5.482771 6.824955 7.367340 6.618377 5.349372 21 H 4.975325 6.429473 7.257609 6.832807 5.626575 22 H 4.800154 6.274769 6.759017 6.171720 4.803624 23 H 2.919183 4.302229 4.599866 4.087909 2.743310 24 H 2.164885 2.769459 3.264787 2.680770 2.136509 25 H 1.098695 2.158358 2.824134 3.269903 2.784620 26 H 2.159489 1.101546 2.179992 3.386703 3.879048 27 H 3.467708 2.160732 1.096910 1.994521 3.295326 28 H 2.802121 3.321534 2.720859 2.070196 1.108881 29 H 4.417854 4.608325 3.735315 2.362751 1.912283 30 H 2.965975 2.854349 2.201751 2.817857 2.928797 31 H 3.639487 2.777111 2.163691 3.393338 4.096722 32 H 6.529593 6.327293 5.374274 5.829948 6.014729 33 H 7.041138 6.201138 5.218236 6.083737 6.872297 34 H 3.213407 1.966927 2.672473 3.343873 4.184113 35 H 1.923370 2.569331 3.972207 4.270374 4.004068 11 12 13 14 15 11 O 0.000000 12 C 4.326381 0.000000 13 O 4.504989 1.445385 0.000000 14 P 5.878208 2.663293 1.596437 0.000000 15 O 6.404191 3.944346 2.604872 1.472848 0.000000 16 O 5.993809 2.955307 2.490441 1.633882 2.631660 17 O 6.972288 3.021180 2.491233 1.633562 2.630151 18 O 4.442072 3.792608 4.841202 6.319994 7.400880 19 O 4.833710 4.467903 5.802719 7.081628 8.348397 20 H 5.051482 8.048869 8.824890 10.086551 10.911669 21 H 5.759156 7.833324 8.833422 10.042990 11.056208 22 H 4.813502 7.129864 7.936286 9.031395 9.922452 23 H 3.164023 4.907190 5.718544 6.860398 7.803683 24 H 2.577443 4.439396 5.289983 6.816857 7.736498 25 H 4.076806 2.927391 4.214656 5.342781 6.616756 26 H 5.178801 2.671450 4.022458 5.200919 6.519253 27 H 4.252648 2.127964 2.595967 4.039244 4.959865 28 H 2.058839 2.812365 3.243579 4.462706 5.297791 29 H 0.971581 4.323679 4.183124 5.462626 5.791816 30 H 4.184989 1.093182 2.068633 2.993740 4.287340 31 H 5.362342 1.094699 2.087821 2.846452 4.241150 32 H 6.891712 3.890846 3.380118 2.202606 2.855344 33 H 7.866150 3.955147 3.379373 2.200581 2.839862 34 H 5.076972 3.982341 4.909768 6.333875 7.367646 35 H 4.904895 4.923173 6.197778 7.578650 8.790187 16 17 18 19 20 16 O 0.000000 17 O 2.601875 0.000000 18 O 6.722389 6.356602 0.000000 19 O 6.830463 7.255338 2.732948 0.000000 20 H 9.590720 10.988812 6.848840 5.329691 0.000000 21 H 9.420967 10.746505 6.545676 4.464250 1.763769 22 H 8.315528 9.938902 6.661115 4.780489 1.781947 23 H 6.267093 7.741194 4.934080 3.429148 3.360921 24 H 6.897683 7.418621 2.577523 2.725807 4.476747 25 H 4.903931 5.715939 3.303838 2.003139 5.764775 26 H 5.363956 4.973266 2.083930 2.695025 7.611521 27 H 4.884318 4.135879 2.616056 4.568873 8.250526 28 H 4.225185 5.507250 4.246966 4.106496 5.645354 29 H 5.714548 6.672440 4.968033 5.623580 5.914488 30 H 2.673540 3.576394 4.217575 4.210574 7.469838 31 H 3.159782 2.581724 4.007981 4.688185 8.817923 32 H 0.973648 2.934747 7.659342 7.682701 10.375909 33 H 2.949637 0.973649 7.301040 8.125462 11.853096 34 H 6.931640 6.194414 0.968791 3.594885 7.785394 35 H 7.497554 7.726597 2.325019 0.972667 5.362638 21 22 23 24 25 21 H 0.000000 22 H 1.782454 0.000000 23 H 3.287809 2.231759 0.000000 24 H 4.593647 4.457550 2.955816 0.000000 25 H 5.153783 4.752507 2.786594 3.067603 0.000000 26 H 7.010026 6.935457 5.002418 3.790667 2.434423 27 H 8.190742 7.765540 5.640211 3.942797 3.850483 28 H 5.816455 4.766140 2.608045 3.063068 2.611180 29 H 6.681877 5.627068 3.951802 3.435749 4.665615 30 H 7.191569 6.376058 4.186999 4.380467 2.360388 31 H 8.429179 7.861149 5.681530 5.145726 3.317770 32 H 10.178340 9.026817 7.056752 7.848711 5.744816 33 H 11.584704 10.739553 8.567154 8.374634 6.554964 34 H 7.503950 7.622677 5.852259 3.449213 4.063063 35 H 4.622963 5.134667 3.928461 2.481348 2.804427 26 27 28 29 30 26 H 0.000000 27 H 2.595327 0.000000 28 H 4.088674 3.695718 0.000000 29 H 5.598018 4.266127 2.326301 0.000000 30 H 2.999381 3.067767 2.312251 4.277800 0.000000 31 H 2.454325 2.453580 3.829409 5.396747 1.776313 32 H 6.213186 5.798726 5.122753 6.579842 3.595415 33 H 5.844150 5.094179 6.360972 7.529891 4.408053 34 H 2.322403 2.430643 4.901277 5.475472 4.612220 35 H 2.961892 4.594889 4.552894 5.718557 4.833711 31 32 33 34 35 31 H 0.000000 32 H 3.966010 0.000000 33 H 3.470814 2.962818 0.000000 34 H 4.041386 7.847930 7.116813 0.000000 35 H 5.158589 8.386054 8.629297 3.178610 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.189255 -1.829038 -1.086951 2 6 0 4.339534 -0.826199 -0.314801 3 8 0 4.840671 0.049296 0.377412 4 7 0 2.981169 -0.989146 -0.444476 5 6 0 2.042276 -0.096971 0.203626 6 6 0 1.513153 0.988333 -0.766625 7 6 0 0.523766 1.908932 -0.030414 8 6 0 -0.579066 1.091935 0.674539 9 8 0 -0.027880 0.057499 1.476481 10 6 0 0.861872 -0.850809 0.831027 11 8 0 1.340845 -1.721925 1.798874 12 6 0 -1.640277 0.595099 -0.313443 13 8 0 -2.644259 -0.112586 0.448356 14 15 0 -4.061552 -0.505240 -0.172703 15 8 0 -4.952981 -1.293324 0.695375 16 8 0 -3.598977 -1.233107 -1.560436 17 8 0 -4.623749 0.963490 -0.614623 18 8 0 1.319255 2.629400 0.905845 19 8 0 2.552329 1.729473 -1.361017 20 1 0 5.854898 -2.337780 -0.383215 21 1 0 5.818922 -1.282156 -1.795747 22 1 0 4.606666 -2.578588 -1.631920 23 1 0 2.633769 -1.687877 -1.088726 24 1 0 2.591433 0.390259 1.012798 25 1 0 0.987678 0.501707 -1.599813 26 1 0 0.071540 2.596167 -0.762947 27 1 0 -1.092849 1.741856 1.393456 28 1 0 0.304024 -1.404380 0.048734 29 1 0 0.567275 -2.092330 2.255338 30 1 0 -1.234911 -0.086709 -1.065682 31 1 0 -2.096709 1.447937 -0.825988 32 1 0 -4.351492 -1.562961 -2.082843 33 1 0 -5.524391 0.925414 -0.982574 34 1 0 0.770423 3.301661 1.336433 35 1 0 3.003719 2.196986 -0.637306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6866361 0.1518772 0.1423450 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1792.9906419323 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.64726741 A.U. after 12 cycles Convg = 0.4689D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004749629 RMS 0.000808085 Step number 7 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 2.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00236 0.00503 0.00645 0.00728 0.01160 Eigenvalues --- 0.01327 0.01346 0.01377 0.01460 0.02084 Eigenvalues --- 0.02346 0.02537 0.02858 0.02987 0.03089 Eigenvalues --- 0.03152 0.04180 0.04560 0.04686 0.04805 Eigenvalues --- 0.05241 0.05328 0.05367 0.05500 0.05540 Eigenvalues --- 0.05659 0.06008 0.06082 0.06566 0.06658 Eigenvalues --- 0.07039 0.07250 0.07392 0.08063 0.09202 Eigenvalues --- 0.10280 0.11549 0.11620 0.13751 0.14068 Eigenvalues --- 0.14589 0.14650 0.15364 0.15911 0.15966 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16039 Eigenvalues --- 0.16131 0.16603 0.17121 0.17345 0.18431 Eigenvalues --- 0.19659 0.20191 0.21528 0.21661 0.21978 Eigenvalues --- 0.22111 0.24590 0.25066 0.25320 0.25412 Eigenvalues --- 0.26545 0.26806 0.27245 0.27447 0.34162 Eigenvalues --- 0.34225 0.34289 0.34299 0.34317 0.34368 Eigenvalues --- 0.34443 0.34547 0.34638 0.34658 0.37847 Eigenvalues --- 0.38513 0.38825 0.41228 0.41345 0.41644 Eigenvalues --- 0.45198 0.50880 0.50961 0.51324 0.56967 Eigenvalues --- 0.62078 0.69240 0.76902 0.80061 0.85922 Eigenvalues --- 0.93930 0.95075 0.99488 1.035401000.00000 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 Cosine: 0.474 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.57511 -0.34672 -0.22554 -0.00285 Cosine: 0.941 > 0.710 Length: 0.953 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.07310841 RMS(Int)= 0.00206551 Iteration 2 RMS(Cart)= 0.00332582 RMS(Int)= 0.00006295 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00006280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006280 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88078 -0.00152 0.00225 -0.00327 -0.00102 2.87976 R2 2.06763 -0.00009 -0.00016 -0.00049 -0.00065 2.06698 R3 2.06832 0.00000 -0.00005 0.00005 -0.00000 2.06832 R4 2.06856 -0.00001 0.00004 0.00035 0.00039 2.06895 R5 2.31195 0.00035 -0.00047 0.00083 0.00036 2.31232 R6 2.59693 -0.00290 0.00269 -0.00381 -0.00113 2.59580 R7 2.73686 -0.00129 0.00162 -0.00257 -0.00095 2.73591 R8 1.91224 -0.00161 0.00050 -0.00219 -0.00169 1.91055 R9 2.92709 -0.00074 0.00195 -0.00395 -0.00202 2.92507 R10 2.90013 -0.00023 -0.00036 -0.00300 -0.00338 2.89676 R11 2.06467 0.00000 0.00061 0.00024 0.00085 2.06552 R12 2.90821 -0.00000 0.00096 -0.00054 0.00039 2.90860 R13 2.66074 0.00089 -0.00247 0.00149 -0.00098 2.65977 R14 2.07623 -0.00015 -0.00016 -0.00076 -0.00092 2.07531 R15 2.91574 0.00037 -0.00023 0.00319 0.00298 2.91872 R16 2.69142 -0.00035 -0.00072 -0.00127 -0.00199 2.68943 R17 2.08162 -0.00008 0.00001 -0.00019 -0.00018 2.08144 R18 2.68380 -0.00029 0.00092 0.00032 0.00125 2.68505 R19 2.89635 -0.00018 0.00048 -0.00072 -0.00024 2.89611 R20 2.07286 0.00001 -0.00005 0.00002 -0.00004 2.07282 R21 2.69463 -0.00033 0.00086 -0.00096 -0.00007 2.69456 R22 2.62188 0.00122 0.00153 0.00480 0.00633 2.62821 R23 2.09548 -0.00023 -0.00080 -0.00135 -0.00215 2.09333 R24 1.83602 0.00019 0.00046 0.00064 0.00110 1.83712 R25 2.73138 -0.00153 0.00956 0.00173 0.01129 2.74267 R26 2.06582 -0.00001 -0.00035 0.00009 -0.00026 2.06556 R27 2.06868 0.00011 -0.00110 0.00010 -0.00100 2.06768 R28 3.01683 -0.00475 0.01076 -0.00141 0.00934 3.02617 R29 2.78328 -0.00082 0.00039 -0.00009 0.00030 2.78358 R30 3.08759 -0.00402 0.01681 0.00286 0.01967 3.10726 R31 3.08698 -0.00415 0.01654 0.00256 0.01910 3.10608 R32 1.83993 -0.00291 0.00304 -0.00286 0.00018 1.84011 R33 1.83993 -0.00291 0.00298 -0.00289 0.00009 1.84003 R34 1.83075 0.00028 0.00033 0.00074 0.00107 1.83182 R35 1.83807 0.00009 -0.00013 -0.00002 -0.00015 1.83792 A1 1.89568 -0.00011 0.00064 -0.00123 -0.00060 1.89508 A2 1.89651 0.00022 -0.00099 0.00213 0.00114 1.89765 A3 1.98883 -0.00004 0.00001 0.00047 0.00048 1.98931 A4 1.87429 0.00006 0.00049 0.00118 0.00167 1.87596 A5 1.90246 -0.00003 -0.00001 -0.00129 -0.00130 1.90116 A6 1.90278 -0.00010 -0.00010 -0.00119 -0.00128 1.90150 A7 2.12824 0.00008 -0.00032 0.00047 0.00009 2.12832 A8 2.00994 0.00039 -0.00021 0.00154 0.00127 2.01121 A9 2.14495 -0.00047 0.00060 -0.00190 -0.00136 2.14359 A10 2.12412 -0.00019 0.00249 -0.00011 0.00196 2.12608 A11 2.07293 0.00034 -0.00329 0.00086 -0.00284 2.07009 A12 2.08026 -0.00018 -0.00088 -0.00328 -0.00458 2.07568 A13 1.95279 -0.00009 -0.00190 0.00125 -0.00061 1.95219 A14 1.95949 -0.00046 -0.00171 -0.00222 -0.00385 1.95564 A15 1.85489 0.00031 0.00239 0.00593 0.00828 1.86317 A16 1.91506 0.00045 0.00467 0.00047 0.00500 1.92007 A17 1.89985 -0.00020 -0.00133 -0.00332 -0.00461 1.89524 A18 1.87850 -0.00001 -0.00228 -0.00219 -0.00446 1.87404 A19 1.91675 -0.00046 0.00345 -0.00347 -0.00018 1.91657 A20 1.96182 -0.00021 -0.00222 -0.00017 -0.00233 1.95948 A21 1.90505 0.00023 -0.00076 -0.00011 -0.00085 1.90420 A22 1.94074 0.00084 -0.00125 0.00993 0.00878 1.94951 A23 1.89679 -0.00003 -0.00277 -0.00252 -0.00529 1.89149 A24 1.84003 -0.00035 0.00342 -0.00389 -0.00049 1.83954 A25 1.94049 0.00033 -0.00527 0.00001 -0.00541 1.93509 A26 1.83175 0.00011 0.00274 0.00197 0.00472 1.83647 A27 1.89548 -0.00001 -0.00352 0.00025 -0.00321 1.89227 A28 1.94629 -0.00028 -0.00011 -0.00214 -0.00222 1.94406 A29 1.91851 -0.00006 0.00295 0.00115 0.00410 1.92261 A30 1.92928 -0.00009 0.00309 -0.00119 0.00188 1.93116 A31 1.94579 -0.00030 -0.00114 -0.00029 -0.00150 1.94428 A32 1.95198 0.00029 0.00062 0.00146 0.00211 1.95409 A33 1.89705 0.00019 -0.00096 0.00371 0.00276 1.89981 A34 1.97860 -0.00002 0.00104 -0.00262 -0.00157 1.97704 A35 1.81652 0.00008 -0.00054 -0.00070 -0.00121 1.81532 A36 1.86527 -0.00024 0.00090 -0.00145 -0.00057 1.86470 A37 2.03816 0.00008 0.00153 0.00028 0.00170 2.03986 A38 1.93060 -0.00007 0.00181 -0.00283 -0.00114 1.92946 A39 1.90504 0.00019 -0.00173 -0.00020 -0.00187 1.90317 A40 1.92170 0.00008 0.00168 0.00333 0.00500 1.92670 A41 1.87506 -0.00018 -0.00079 -0.00139 -0.00216 1.87290 A42 1.90015 0.00002 0.00112 0.00011 0.00125 1.90140 A43 1.93089 -0.00005 -0.00212 0.00084 -0.00130 1.92959 A44 1.86736 0.00005 -0.00287 -0.00154 -0.00442 1.86294 A45 1.87539 0.00043 -0.00420 0.00055 -0.00365 1.87175 A46 1.97034 -0.00002 0.00186 0.00111 0.00295 1.97329 A47 1.91554 -0.00026 0.00235 -0.00212 0.00020 1.91575 A48 1.89112 -0.00017 -0.00029 0.00017 -0.00011 1.89101 A49 1.91622 -0.00010 -0.00159 -0.00110 -0.00269 1.91353 A50 1.89475 0.00013 0.00173 0.00133 0.00303 1.89779 A51 2.13182 -0.00051 -0.00660 -0.00325 -0.00984 2.12197 A52 2.02600 0.00033 0.00114 0.00360 0.00475 2.03074 A53 1.76058 -0.00012 0.00196 -0.00217 -0.00022 1.76036 A54 1.76159 0.00003 0.00181 -0.00077 0.00104 1.76263 A55 2.01926 -0.00019 -0.00243 -0.00154 -0.00398 2.01528 A56 2.01776 -0.00028 -0.00184 -0.00121 -0.00306 2.01471 A57 1.84232 0.00029 0.00027 0.00206 0.00230 1.84462 A58 1.96906 -0.00110 -0.00780 -0.01088 -0.01868 1.95039 A59 1.96646 -0.00106 -0.00759 -0.01039 -0.01798 1.94848 A60 1.90370 0.00028 -0.00357 0.00075 -0.00282 1.90087 A61 1.85606 0.00035 0.00151 0.00423 0.00574 1.86180 D1 0.97810 0.00018 -0.00566 0.00581 0.00015 0.97824 D2 -2.15235 -0.00002 0.00448 -0.00417 0.00031 -2.15204 D3 -1.05567 0.00005 -0.00605 0.00391 -0.00213 -1.05780 D4 2.09706 -0.00015 0.00409 -0.00606 -0.00197 2.09510 D5 3.10229 0.00005 -0.00520 0.00356 -0.00164 3.10066 D6 -0.02816 -0.00015 0.00494 -0.00641 -0.00147 -0.02963 D7 -3.11697 0.00026 0.00497 0.01865 0.02360 -3.09337 D8 -0.09258 -0.00002 -0.01545 -0.00677 -0.02220 -0.11478 D9 0.03588 0.00005 0.01523 0.00855 0.02376 0.05964 D10 3.06028 -0.00022 -0.00519 -0.01687 -0.02204 3.03823 D11 1.72055 -0.00057 -0.05046 -0.06249 -0.11290 1.60765 D12 -2.40040 -0.00040 -0.04705 -0.06261 -0.10968 -2.51007 D13 -0.35101 -0.00047 -0.04927 -0.06282 -0.11210 -0.46311 D14 -1.30337 -0.00033 -0.02986 -0.03724 -0.06707 -1.37044 D15 0.85887 -0.00015 -0.02645 -0.03736 -0.06384 0.79502 D16 2.90826 -0.00023 -0.02867 -0.03757 -0.06627 2.84199 D17 -3.14007 -0.00036 -0.00852 0.00731 -0.00124 -3.14131 D18 -0.96968 0.00023 -0.00914 0.01749 0.00835 -0.96133 D19 1.06534 -0.00019 -0.00671 0.01253 0.00582 1.07117 D20 0.95616 -0.00004 -0.00841 0.00894 0.00046 0.95662 D21 3.12655 0.00055 -0.00902 0.01912 0.01004 3.13659 D22 -1.12162 0.00014 -0.00660 0.01415 0.00752 -1.11410 D23 -1.09536 -0.00016 -0.00755 0.01325 0.00568 -1.08969 D24 1.07502 0.00043 -0.00816 0.02343 0.01526 1.09029 D25 3.11004 0.00001 -0.00574 0.01846 0.01274 3.12279 D26 3.12556 -0.00009 0.01664 -0.00922 0.00743 3.13299 D27 1.06606 0.00005 0.01759 -0.00572 0.01188 1.07794 D28 -1.05666 -0.00005 0.02026 -0.00873 0.01152 -1.04514 D29 -0.97452 -0.00019 0.01644 -0.00886 0.00760 -0.96691 D30 -3.03401 -0.00005 0.01738 -0.00535 0.01205 -3.02196 D31 1.12645 -0.00016 0.02006 -0.00837 0.01170 1.13815 D32 1.09028 -0.00020 0.01612 -0.01384 0.00226 1.09254 D33 -0.96921 -0.00006 0.01706 -0.01034 0.00670 -0.96251 D34 -3.09194 -0.00016 0.01974 -0.01335 0.00635 -3.08559 D35 -0.91405 0.00010 -0.00312 -0.00224 -0.00533 -0.91937 D36 1.19259 0.00001 -0.00446 -0.00361 -0.00806 1.18453 D37 -3.02704 -0.00004 -0.00113 -0.00383 -0.00496 -3.03200 D38 -3.09661 0.00011 -0.00191 -0.00658 -0.00847 -3.10508 D39 -0.98997 0.00002 -0.00325 -0.00794 -0.01120 -1.00118 D40 1.07358 -0.00003 0.00008 -0.00817 -0.00810 1.06548 D41 1.16880 0.00008 -0.00370 -0.00594 -0.00964 1.15916 D42 -3.00775 -0.00001 -0.00504 -0.00731 -0.01237 -3.02012 D43 -0.94420 -0.00005 -0.00171 -0.00753 -0.00927 -0.95346 D44 -1.10926 0.00036 0.00384 0.03487 0.03875 -1.07051 D45 1.04781 0.00023 0.00577 0.03767 0.04340 1.09121 D46 3.10035 0.00042 0.00383 0.03751 0.04133 -3.14150 D47 0.88802 -0.00001 0.01164 -0.00297 0.00866 0.89668 D48 -1.34761 0.00003 0.01068 -0.00039 0.01029 -1.33732 D49 2.88036 0.00003 0.00981 -0.00181 0.00799 2.88835 D50 -1.14973 -0.00019 0.01169 -0.00408 0.00761 -1.14212 D51 2.89782 -0.00015 0.01073 -0.00150 0.00924 2.90706 D52 0.84261 -0.00014 0.00986 -0.00292 0.00694 0.84954 D53 2.98745 0.00016 0.00578 -0.00190 0.00385 2.99130 D54 0.75182 0.00020 0.00481 0.00069 0.00548 0.75730 D55 -1.30340 0.00020 0.00394 -0.00073 0.00318 -1.30022 D56 3.03191 -0.00004 0.01202 0.01165 0.02375 3.05566 D57 -1.14846 0.00028 0.00727 0.01171 0.01893 -1.12954 D58 0.99137 -0.00005 0.01313 0.01085 0.02396 1.01534 D59 -0.95397 0.00011 -0.00887 0.00360 -0.00528 -0.95925 D60 1.26731 0.00024 -0.00814 0.00319 -0.00495 1.26236 D61 -2.99581 -0.00001 -0.00688 -0.00023 -0.00712 -3.00293 D62 -3.10702 -0.00007 -0.01278 0.02054 0.00773 -3.09929 D63 1.09208 -0.00013 -0.01076 0.01930 0.00853 1.10060 D64 -1.02412 -0.00009 -0.01584 0.01835 0.00248 -1.02164 D65 0.95812 0.00012 -0.01260 0.02188 0.00931 0.96743 D66 -1.12596 0.00006 -0.01057 0.02064 0.01010 -1.11585 D67 3.04103 0.00010 -0.01565 0.01969 0.00406 3.04509 D68 -1.03287 0.00018 -0.01304 0.02498 0.01194 -1.02094 D69 -3.11695 0.00012 -0.01101 0.02374 0.01273 -3.10422 D70 1.05003 0.00016 -0.01609 0.02279 0.00669 1.05672 D71 1.00388 -0.00001 -0.00714 0.00164 -0.00557 0.99831 D72 3.08161 0.00007 -0.00868 -0.00106 -0.00978 3.07184 D73 -1.10991 -0.00008 -0.01105 -0.00079 -0.01187 -1.12178 D74 3.01211 -0.00008 -0.01654 -0.01135 -0.02792 2.98419 D75 0.91805 -0.00001 -0.01727 -0.00703 -0.02426 0.89379 D76 -1.15392 0.00010 -0.01694 -0.00681 -0.02375 -1.17767 D77 2.90707 0.00032 0.02214 0.03342 0.05557 2.96263 D78 -1.24209 0.00045 0.02171 0.03518 0.05690 -1.18519 D79 0.82460 0.00045 0.02271 0.03626 0.05896 0.88355 D80 3.08144 0.00022 0.00606 0.00862 0.01468 3.09612 D81 0.88504 0.00035 0.00700 0.01004 0.01705 0.90209 D82 -1.00648 0.00008 0.00576 0.00866 0.01441 -0.99207 D83 3.12426 -0.00155 -0.04150 -0.06091 -0.10241 3.02185 D84 0.92335 -0.00176 -0.04294 -0.06293 -0.10587 0.81748 D85 -1.33139 -0.00148 -0.03884 -0.06190 -0.10075 -1.43214 D86 -3.08936 0.00153 0.04248 0.06175 0.10424 -2.98512 D87 -0.88859 0.00180 0.04415 0.06500 0.10915 -0.77944 D88 1.36703 0.00157 0.03971 0.06378 0.10349 1.47052 Item Value Threshold Converged? Maximum Force 0.004750 0.002500 NO RMS Force 0.000808 0.001667 YES Maximum Displacement 0.385238 0.010000 NO RMS Displacement 0.073578 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523903 0.000000 3 O 2.406805 1.223625 0.000000 4 N 2.448257 1.373638 2.281686 0.000000 5 C 3.816599 2.465728 2.808146 1.447782 0.000000 6 C 4.595890 3.331964 3.549448 2.481984 1.547880 7 C 6.036834 4.664976 4.651738 3.820751 2.525846 8 C 6.686849 5.359584 5.514076 4.267269 2.913467 9 O 6.127213 4.824901 5.034377 3.715790 2.432586 10 C 4.852494 3.688696 4.152303 2.472280 1.532898 11 O 4.872908 3.847590 4.284563 2.874305 2.382295 12 C 7.248868 6.112272 6.500475 4.871225 3.772553 13 O 8.153735 7.057109 7.490238 5.755900 4.690970 14 P 9.325514 8.361953 8.904422 7.019177 6.102421 15 O 10.294412 9.356520 9.909607 8.004972 7.110711 16 O 8.667693 7.917787 8.638449 6.564742 5.936727 17 O 10.126270 9.084516 9.511688 7.807912 6.782911 18 O 6.214282 4.727588 4.352553 4.205490 2.905326 19 O 4.352740 3.188352 3.159489 2.891997 2.455246 20 H 1.093798 2.140300 2.701877 3.174182 4.465635 21 H 1.094509 2.142720 2.731342 3.156589 4.428640 22 H 1.094842 2.208409 3.316514 2.566120 4.013304 23 H 2.558130 2.058871 3.164800 1.011021 2.129384 24 H 4.035379 2.541063 2.409853 2.050121 1.093025 25 H 4.775809 3.763891 4.256613 2.744105 2.171319 26 H 6.717180 5.428037 5.422086 4.624661 3.472029 27 H 7.635779 6.246751 6.257343 5.235691 3.824702 28 H 5.035314 4.102334 4.798403 2.746615 2.181790 29 H 5.781746 4.811057 5.249642 3.790020 3.216199 30 H 6.605061 5.627887 6.192433 4.336638 3.503177 31 H 7.937023 6.794304 7.111200 5.627917 4.525569 32 H 9.412248 8.750652 9.520946 7.402368 6.855897 33 H 10.987902 9.991707 10.451722 8.702749 7.721235 34 H 7.176966 5.682757 5.261885 5.141702 3.794350 35 H 4.493136 3.195975 2.800668 3.155008 2.608973 6 7 8 9 10 6 C 0.000000 7 C 1.539166 0.000000 8 C 2.539399 1.544520 0.000000 9 O 2.874414 2.450680 1.420865 0.000000 10 C 2.523820 2.914960 2.425645 1.425898 0.000000 11 O 3.738024 4.147802 3.589879 2.268822 1.390790 12 C 3.201636 2.550437 1.532556 2.467497 3.105965 13 O 4.468609 3.793998 2.402885 2.818448 3.607091 14 P 5.784277 5.193969 3.932473 4.390682 5.013483 15 O 7.009672 6.400180 4.996131 5.179683 5.835986 16 O 5.586101 5.407099 4.411239 4.811943 4.988211 17 O 6.117775 5.289234 4.280903 5.160704 5.951532 18 O 2.354735 1.423187 2.452375 2.952139 3.507178 19 O 1.407488 2.439668 3.791612 4.185171 3.783337 20 H 5.435174 6.792659 7.374482 6.663349 5.398648 21 H 4.905379 6.373670 7.216359 6.831593 5.628027 22 H 4.785373 6.263833 6.748278 6.171963 4.804769 23 H 2.942097 4.314895 4.589380 4.062296 2.711542 24 H 2.160859 2.761945 3.258867 2.675365 2.131934 25 H 1.098208 2.154244 2.810283 3.260380 2.783370 26 H 2.157209 1.101453 2.184313 3.389686 3.884965 27 H 3.467822 2.164145 1.096891 1.994153 3.296231 28 H 2.814721 3.337388 2.728625 2.070206 1.107743 29 H 4.416589 4.599992 3.727663 2.349711 1.912646 30 H 2.961851 2.863763 2.203600 2.814762 2.923689 31 H 3.629058 2.779141 2.163332 3.392758 4.094177 32 H 6.500015 6.354082 5.377840 5.766908 5.904398 33 H 7.044591 6.242947 5.254258 6.105224 6.866906 34 H 3.216595 1.964535 2.659979 3.321706 4.168616 35 H 1.926776 2.602200 3.998619 4.282621 3.998649 11 12 13 14 15 11 O 0.000000 12 C 4.330439 0.000000 13 O 4.515763 1.451358 0.000000 14 P 5.862419 2.665551 1.601381 0.000000 15 O 6.417717 3.952676 2.613111 1.473006 0.000000 16 O 5.899614 2.965887 2.502090 1.644293 2.637493 17 O 6.983422 3.017362 2.503941 1.643667 2.636478 18 O 4.429161 3.793707 4.841427 6.333683 7.416145 19 O 4.830734 4.461949 5.803998 7.066258 8.347166 20 H 5.152331 8.041776 8.857388 10.073343 10.954784 21 H 5.813462 7.748858 8.777299 9.924308 10.985171 22 H 4.834346 7.100590 7.921557 8.959401 9.888858 23 H 3.123662 4.889002 5.697250 6.792655 7.759667 24 H 2.568952 4.429027 5.286208 6.797901 7.738108 25 H 4.080975 2.905574 4.203035 5.304362 6.597841 26 H 5.182385 2.681326 4.033828 5.223379 6.539574 27 H 4.252536 2.127404 2.589106 4.060764 4.976212 28 H 2.059945 2.816384 3.249613 4.427407 5.290233 29 H 0.972164 4.326931 4.192535 5.451560 5.810756 30 H 4.186837 1.093046 2.073618 2.968332 4.280990 31 H 5.365331 1.094169 2.090694 2.864029 4.250789 32 H 6.756421 3.917022 3.381914 2.199645 2.811159 33 H 7.866305 3.968240 3.380570 2.197753 2.796608 34 H 5.049622 3.977790 4.897527 6.348983 7.375294 35 H 4.887381 4.941210 6.220385 7.592046 8.814516 16 17 18 19 20 16 O 0.000000 17 O 2.620502 0.000000 18 O 6.720888 6.404510 0.000000 19 O 6.790696 7.234573 2.753099 0.000000 20 H 9.482453 10.950375 6.818970 5.222724 0.000000 21 H 9.211239 10.596567 6.530358 4.361551 1.764574 22 H 8.157912 9.847705 6.659499 4.749084 1.781012 23 H 6.131548 7.672621 4.944335 3.457865 3.363938 24 H 6.823794 7.422393 2.568399 2.725044 4.493563 25 H 4.845900 5.654375 3.304028 2.001976 5.718926 26 H 5.402455 4.997449 2.084266 2.697328 7.554754 27 H 4.898193 4.205897 2.619787 4.578992 8.267321 28 H 4.121909 5.478851 4.252993 4.112940 5.685195 29 H 5.629723 6.690503 4.939577 5.618132 6.035394 30 H 2.641190 3.526166 4.222714 4.205272 7.452846 31 H 3.220877 2.581535 4.012367 4.681405 8.788712 32 H 0.973743 2.987790 7.680106 7.664787 10.232149 33 H 3.004657 0.973699 7.360358 8.135369 11.824517 34 H 6.942920 6.258875 0.969359 3.622437 7.758544 35 H 7.477142 7.754941 2.376206 0.972586 5.216885 21 22 23 24 25 21 H 0.000000 22 H 1.781804 0.000000 23 H 3.280355 2.233266 0.000000 24 H 4.634072 4.471794 2.952814 0.000000 25 H 5.055458 4.734923 2.818307 3.064028 0.000000 26 H 6.920911 6.915657 5.022403 3.781565 2.430086 27 H 8.164904 7.760190 5.629511 3.941466 3.838198 28 H 5.786762 4.756350 2.575486 3.061111 2.622369 29 H 6.741042 5.659274 3.918734 3.418688 4.669920 30 H 7.089016 6.338890 4.168448 4.369548 2.344863 31 H 8.322823 7.824625 5.669771 5.134969 3.292732 32 H 9.941745 8.832585 6.896078 7.766481 5.704222 33 H 11.448655 10.662246 8.514288 8.383975 6.526342 34 H 7.492310 7.619484 5.855748 3.434655 4.061631 35 H 4.515269 5.072600 3.923982 2.465412 2.806248 26 27 28 29 30 26 H 0.000000 27 H 2.600861 0.000000 28 H 4.109040 3.699316 0.000000 29 H 5.594915 4.249377 2.333518 0.000000 30 H 3.017867 3.068433 2.314436 4.284185 0.000000 31 H 2.463646 2.455418 3.833924 5.398082 1.777706 32 H 6.292804 5.826817 4.992734 6.446209 3.577051 33 H 5.899068 5.154172 6.336742 7.529910 4.387247 34 H 2.329225 2.420266 4.896420 5.427533 4.613312 35 H 2.996230 4.635747 4.554228 5.700087 4.844474 31 32 33 34 35 31 H 0.000000 32 H 4.065366 0.000000 33 H 3.503693 3.064165 0.000000 34 H 4.045557 7.887720 7.189586 0.000000 35 H 5.183163 8.385691 8.683268 3.242796 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.130767 -1.884120 -1.083971 2 6 0 4.306329 -0.839525 -0.341406 3 8 0 4.826847 0.106143 0.234815 4 7 0 2.948429 -1.046329 -0.356326 5 6 0 2.027166 -0.110900 0.253855 6 6 0 1.524526 0.946342 -0.758826 7 6 0 0.551241 1.914300 -0.062547 8 6 0 -0.572843 1.139506 0.659723 9 8 0 -0.044152 0.128621 1.506750 10 6 0 0.835338 -0.820003 0.906920 11 8 0 1.301270 -1.650804 1.920317 12 6 0 -1.629733 0.617379 -0.319611 13 8 0 -2.658405 -0.038232 0.466803 14 15 0 -4.047164 -0.497546 -0.184964 15 8 0 -4.984392 -1.205185 0.704190 16 8 0 -3.512060 -1.360003 -1.478615 17 8 0 -4.593107 0.927389 -0.795823 18 8 0 1.349753 2.648906 0.858427 19 8 0 2.583028 1.632382 -1.383283 20 1 0 5.859419 -2.311435 -0.389088 21 1 0 5.690266 -1.387336 -1.882791 22 1 0 4.535861 -2.694536 -1.517552 23 1 0 2.579045 -1.795162 -0.926385 24 1 0 2.577421 0.400857 1.047598 25 1 0 0.986576 0.439031 -1.570802 26 1 0 0.121742 2.583855 -0.824403 27 1 0 -1.086980 1.820990 1.348499 28 1 0 0.273199 -1.404537 0.152325 29 1 0 0.519722 -1.968935 2.403100 30 1 0 -1.230261 -0.105981 -1.035098 31 1 0 -2.067036 1.454047 -0.872745 32 1 0 -4.242300 -1.810771 -1.938759 33 1 0 -5.510512 0.853817 -1.113701 34 1 0 0.801945 3.332304 1.273795 35 1 0 3.073344 2.089676 -0.678729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6798339 0.1528539 0.1435738 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1794.0680373338 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.64818371 A.U. after 12 cycles Convg = 0.8650D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010442921 RMS 0.001375979 Step number 8 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 3.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00234 0.00354 0.00527 0.00730 0.01159 Eigenvalues --- 0.01327 0.01369 0.01443 0.01461 0.02051 Eigenvalues --- 0.02333 0.02603 0.02844 0.02926 0.03036 Eigenvalues --- 0.03103 0.04177 0.04544 0.04695 0.04819 Eigenvalues --- 0.05251 0.05329 0.05372 0.05500 0.05550 Eigenvalues --- 0.05656 0.06015 0.06115 0.06550 0.06704 Eigenvalues --- 0.07046 0.07235 0.07393 0.08057 0.09211 Eigenvalues --- 0.10279 0.11583 0.11612 0.13745 0.14127 Eigenvalues --- 0.14580 0.14623 0.15432 0.15876 0.15978 Eigenvalues --- 0.16000 0.16002 0.16003 0.16015 0.16053 Eigenvalues --- 0.16138 0.16735 0.17143 0.17320 0.18450 Eigenvalues --- 0.19678 0.20220 0.21588 0.21663 0.21995 Eigenvalues --- 0.22109 0.24665 0.25066 0.25338 0.25580 Eigenvalues --- 0.26618 0.26868 0.27246 0.27448 0.34164 Eigenvalues --- 0.34231 0.34299 0.34303 0.34317 0.34375 Eigenvalues --- 0.34445 0.34546 0.34642 0.34661 0.37852 Eigenvalues --- 0.38497 0.38764 0.41234 0.41349 0.41765 Eigenvalues --- 0.45249 0.50883 0.50969 0.51328 0.57658 Eigenvalues --- 0.62023 0.68964 0.76903 0.78890 0.93509 Eigenvalues --- 0.94578 0.96452 0.99486 1.032441000.00000 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 Cosine: 0.359 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.98681 -1.13491 -0.06756 0.19451 0.02116 Cosine: 0.982 > 0.670 Length: 1.202 GDIIS step was calculated using 5 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.08355240 RMS(Int)= 0.00415992 Iteration 2 RMS(Cart)= 0.00554894 RMS(Int)= 0.00005910 Iteration 3 RMS(Cart)= 0.00003646 RMS(Int)= 0.00005189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005189 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87976 -0.00134 -0.00366 -0.00139 -0.00505 2.87471 R2 2.06698 0.00016 -0.00058 0.00059 0.00001 2.06699 R3 2.06832 -0.00004 -0.00011 -0.00028 -0.00040 2.06792 R4 2.06895 -0.00007 0.00042 0.00029 0.00070 2.06965 R5 2.31232 0.00086 0.00075 0.00212 0.00287 2.31519 R6 2.59580 -0.00263 -0.00385 -0.00191 -0.00576 2.59004 R7 2.73591 -0.00042 -0.00284 0.00228 -0.00055 2.73536 R8 1.91055 -0.00067 -0.00310 0.00020 -0.00290 1.90766 R9 2.92507 0.00031 -0.00436 0.00531 0.00094 2.92601 R10 2.89676 0.00012 -0.00303 -0.00217 -0.00516 2.89160 R11 2.06552 -0.00025 0.00091 -0.00079 0.00011 2.06563 R12 2.90860 -0.00028 -0.00089 -0.00083 -0.00171 2.90689 R13 2.65977 0.00051 0.00061 -0.00235 -0.00174 2.65803 R14 2.07531 0.00023 -0.00088 0.00107 0.00020 2.07551 R15 2.91872 -0.00032 0.00300 0.00068 0.00364 2.92236 R16 2.68943 -0.00012 -0.00178 -0.00026 -0.00204 2.68739 R17 2.08144 -0.00001 -0.00028 0.00006 -0.00021 2.08123 R18 2.68505 -0.00033 0.00154 0.00322 0.00476 2.68981 R19 2.89611 -0.00044 -0.00021 -0.00116 -0.00137 2.89474 R20 2.07282 -0.00000 -0.00004 -0.00021 -0.00025 2.07257 R21 2.69456 -0.00049 -0.00011 -0.00072 -0.00084 2.69372 R22 2.62821 -0.00035 0.00680 -0.00034 0.00646 2.63467 R23 2.09333 0.00025 -0.00216 0.00018 -0.00197 2.09136 R24 1.83712 -0.00022 0.00108 -0.00031 0.00077 1.83790 R25 2.74267 -0.00392 0.00484 0.00014 0.00498 2.74765 R26 2.06556 -0.00010 0.00010 -0.00058 -0.00049 2.06507 R27 2.06768 0.00035 -0.00044 0.00062 0.00018 2.06786 R28 3.02617 -0.00807 0.00169 -0.00182 -0.00013 3.02604 R29 2.78358 -0.00074 -0.00016 0.00030 0.00013 2.78371 R30 3.10726 -0.01044 0.00834 0.00064 0.00898 3.11625 R31 3.10608 -0.01043 0.00792 0.00038 0.00830 3.11438 R32 1.84011 -0.00254 -0.00277 -0.00069 -0.00347 1.83664 R33 1.84003 -0.00252 -0.00284 -0.00077 -0.00361 1.83642 R34 1.83182 -0.00018 0.00112 -0.00047 0.00065 1.83247 R35 1.83792 0.00004 -0.00003 -0.00014 -0.00017 1.83775 A1 1.89508 0.00012 -0.00010 0.00208 0.00198 1.89706 A2 1.89765 -0.00002 0.00148 -0.00148 0.00001 1.89766 A3 1.98931 -0.00012 0.00042 0.00061 0.00103 1.99034 A4 1.87596 -0.00005 0.00183 -0.00084 0.00099 1.87695 A5 1.90116 -0.00001 -0.00194 -0.00069 -0.00263 1.89853 A6 1.90150 0.00009 -0.00157 0.00023 -0.00134 1.90015 A7 2.12832 0.00002 -0.00041 -0.00188 -0.00243 2.12590 A8 2.01121 0.00029 0.00252 0.00124 0.00363 2.01485 A9 2.14359 -0.00031 -0.00211 0.00038 -0.00186 2.14173 A10 2.12608 -0.00140 0.00243 -0.00423 -0.00211 2.12398 A11 2.07009 0.00099 -0.00178 0.00322 0.00111 2.07119 A12 2.07568 0.00042 -0.00528 -0.00028 -0.00585 2.06983 A13 1.95219 0.00032 -0.00058 0.01053 0.00997 1.96215 A14 1.95564 -0.00014 -0.00353 0.00176 -0.00177 1.95387 A15 1.86317 -0.00020 0.00934 -0.00038 0.00895 1.87212 A16 1.92007 -0.00022 0.00226 -0.00761 -0.00535 1.91472 A17 1.89524 0.00017 -0.00417 0.00190 -0.00240 1.89284 A18 1.87404 0.00007 -0.00337 -0.00663 -0.01000 1.86404 A19 1.91657 -0.00043 -0.00325 -0.00233 -0.00564 1.91093 A20 1.95948 0.00032 -0.00135 0.00454 0.00320 1.96269 A21 1.90420 0.00019 -0.00039 0.00298 0.00254 1.90675 A22 1.94951 0.00019 0.01072 -0.00106 0.00964 1.95916 A23 1.89149 0.00022 -0.00433 -0.00065 -0.00494 1.88655 A24 1.83954 -0.00049 -0.00164 -0.00352 -0.00513 1.83440 A25 1.93509 0.00044 -0.00495 -0.00153 -0.00650 1.92859 A26 1.83647 -0.00030 0.00399 0.00374 0.00772 1.84419 A27 1.89227 0.00032 -0.00068 0.00036 -0.00034 1.89194 A28 1.94406 0.00025 -0.00369 0.00417 0.00050 1.94456 A29 1.92261 -0.00056 0.00413 -0.00473 -0.00056 1.92205 A30 1.93116 -0.00012 0.00110 -0.00172 -0.00063 1.93053 A31 1.94428 -0.00012 -0.00233 0.00519 0.00282 1.94711 A32 1.95409 0.00000 0.00220 0.00137 0.00357 1.95766 A33 1.89981 0.00015 0.00370 -0.00415 -0.00044 1.89938 A34 1.97704 0.00012 -0.00210 0.00147 -0.00062 1.97641 A35 1.81532 0.00005 -0.00040 -0.00140 -0.00180 1.81351 A36 1.86470 -0.00020 -0.00088 -0.00346 -0.00436 1.86033 A37 2.03986 0.00016 0.00153 0.00105 0.00252 2.04237 A38 1.92946 0.00009 -0.00180 -0.00205 -0.00381 1.92565 A39 1.90317 0.00033 -0.00090 0.00174 0.00081 1.90398 A40 1.92670 -0.00015 0.00426 0.00050 0.00478 1.93148 A41 1.87290 -0.00031 -0.00144 0.00080 -0.00064 1.87226 A42 1.90140 0.00010 0.00089 0.00078 0.00166 1.90306 A43 1.92959 -0.00007 -0.00123 -0.00179 -0.00302 1.92657 A44 1.86294 0.00041 -0.00338 -0.00106 -0.00444 1.85850 A45 1.87175 0.00055 -0.00111 -0.00161 -0.00272 1.86902 A46 1.97329 -0.00021 0.00138 -0.00071 0.00069 1.97398 A47 1.91575 -0.00008 -0.00147 0.00234 0.00088 1.91663 A48 1.89101 -0.00011 0.00033 0.00195 0.00227 1.89329 A49 1.91353 -0.00025 -0.00122 -0.00346 -0.00469 1.90884 A50 1.89779 0.00010 0.00193 0.00129 0.00325 1.90104 A51 2.12197 -0.00007 -0.00451 -0.00108 -0.00560 2.11637 A52 2.03074 0.00055 0.00289 0.00571 0.00860 2.03935 A53 1.76036 -0.00005 0.00099 0.00265 0.00367 1.76403 A54 1.76263 0.00004 0.00197 0.00296 0.00497 1.76759 A55 2.01528 -0.00002 -0.00419 -0.00392 -0.00815 2.00713 A56 2.01471 -0.00019 -0.00371 -0.00368 -0.00743 2.00727 A57 1.84462 -0.00035 0.00325 -0.00274 0.00053 1.84515 A58 1.95039 -0.00084 -0.01347 -0.00962 -0.02308 1.92730 A59 1.94848 -0.00076 -0.01269 -0.00824 -0.02093 1.92755 A60 1.90087 0.00070 -0.00223 0.00094 -0.00129 1.89958 A61 1.86180 0.00023 0.00494 0.00409 0.00903 1.87084 D1 0.97824 -0.00009 -0.00093 -0.01587 -0.01680 0.96144 D2 -2.15204 0.00004 0.00183 0.00947 0.01130 -2.14074 D3 -1.05780 -0.00008 -0.00386 -0.01521 -0.01907 -1.07687 D4 2.09510 0.00006 -0.00110 0.01014 0.00904 2.10414 D5 3.10066 -0.00009 -0.00321 -0.01484 -0.01804 3.08262 D6 -0.02963 0.00004 -0.00044 0.01051 0.01006 -0.01956 D7 -3.09337 0.00002 0.01584 -0.00339 0.01254 -3.08083 D8 -0.11478 0.00009 -0.01844 -0.01264 -0.03116 -0.14594 D9 0.05964 0.00015 0.01862 0.02222 0.04093 0.10057 D10 3.03823 0.00023 -0.01566 0.01297 -0.00277 3.03547 D11 1.60765 0.00017 -0.08578 -0.04627 -0.13195 1.47570 D12 -2.51007 0.00001 -0.08588 -0.04697 -0.13277 -2.64285 D13 -0.46311 -0.00010 -0.08618 -0.05426 -0.14040 -0.60351 D14 -1.37044 0.00004 -0.05157 -0.03730 -0.08892 -1.45936 D15 0.79502 -0.00012 -0.05167 -0.03800 -0.08974 0.70528 D16 2.84199 -0.00023 -0.05197 -0.04529 -0.09737 2.74462 D17 -3.14131 0.00005 0.00558 0.02377 0.02937 -3.11194 D18 -0.96133 0.00021 0.01608 0.02393 0.04000 -0.92133 D19 1.07117 -0.00009 0.01301 0.02415 0.03718 1.10834 D20 0.95662 0.00016 0.00888 0.01950 0.02843 0.98505 D21 3.13659 0.00032 0.01937 0.01966 0.03907 -3.10753 D22 -1.11410 0.00002 0.01630 0.01989 0.03624 -1.07786 D23 -1.08969 0.00010 0.01410 0.03069 0.04480 -1.04489 D24 1.09029 0.00026 0.02459 0.03085 0.05544 1.14572 D25 3.12279 -0.00003 0.02152 0.03108 0.05261 -3.10779 D26 3.13299 -0.00044 0.00267 -0.02674 -0.02404 3.10895 D27 1.07794 -0.00033 0.00603 -0.02755 -0.02151 1.05643 D28 -1.04514 -0.00036 0.00544 -0.02677 -0.02133 -1.06647 D29 -0.96691 -0.00029 0.00106 -0.01745 -0.01637 -0.98328 D30 -3.02196 -0.00017 0.00443 -0.01827 -0.01384 -3.03581 D31 1.13815 -0.00021 0.00383 -0.01749 -0.01366 1.12448 D32 1.09254 -0.00017 -0.00466 -0.02318 -0.02779 1.06475 D33 -0.96251 -0.00005 -0.00129 -0.02400 -0.02527 -0.98778 D34 -3.08559 -0.00009 -0.00189 -0.02322 -0.02509 -3.11067 D35 -0.91937 -0.00021 -0.01167 -0.00465 -0.01628 -0.93565 D36 1.18453 0.00015 -0.01634 0.00178 -0.01457 1.16996 D37 -3.03200 0.00001 -0.01331 0.00192 -0.01138 -3.04338 D38 -3.10508 -0.00044 -0.01520 -0.00803 -0.02321 -3.12830 D39 -1.00118 -0.00008 -0.01987 -0.00161 -0.02150 -1.02268 D40 1.06548 -0.00022 -0.01685 -0.00147 -0.01832 1.04716 D41 1.15916 -0.00009 -0.01665 -0.00278 -0.01937 1.13979 D42 -3.02012 0.00027 -0.02132 0.00365 -0.01766 -3.03778 D43 -0.95346 0.00013 -0.01830 0.00378 -0.01448 -0.96794 D44 -1.07051 0.00078 0.03677 0.09444 0.13119 -0.93932 D45 1.09121 0.00061 0.03959 0.09398 0.13357 1.22478 D46 -3.14150 0.00069 0.03899 0.09057 0.12958 -3.01192 D47 0.89668 -0.00010 0.00878 -0.01174 -0.00295 0.89374 D48 -1.33732 -0.00016 0.01173 -0.01909 -0.00735 -1.34467 D49 2.88835 -0.00001 0.00917 -0.01300 -0.00382 2.88452 D50 -1.14212 -0.00016 0.00928 -0.01803 -0.00874 -1.15086 D51 2.90706 -0.00023 0.01223 -0.02537 -0.01314 2.89392 D52 0.84954 -0.00007 0.00968 -0.01928 -0.00962 0.83993 D53 2.99130 0.00022 0.00747 -0.01537 -0.00788 2.98342 D54 0.75730 0.00015 0.01042 -0.02271 -0.01229 0.74501 D55 -1.30022 0.00031 0.00786 -0.01662 -0.00876 -1.30898 D56 3.05566 -0.00010 0.01925 0.01199 0.03126 3.08692 D57 -1.12954 0.00038 0.01376 0.01469 0.02844 -1.10110 D58 1.01534 -0.00025 0.01731 0.01032 0.02762 1.04296 D59 -0.95925 0.00041 -0.00140 0.01404 0.01266 -0.94659 D60 1.26236 0.00041 -0.00209 0.02147 0.01940 1.28176 D61 -3.00293 0.00026 -0.00441 0.01722 0.01284 -2.99008 D62 -3.09929 0.00006 0.00909 0.02143 0.03051 -3.06878 D63 1.10060 -0.00004 0.00861 0.02050 0.02909 1.12969 D64 -1.02164 0.00003 0.00615 0.01765 0.02379 -0.99785 D65 0.96743 0.00012 0.01216 0.01196 0.02413 0.99157 D66 -1.11585 0.00002 0.01168 0.01103 0.02271 -1.09314 D67 3.04509 0.00009 0.00922 0.00817 0.01742 3.06250 D68 -1.02094 0.00011 0.01428 0.01497 0.02925 -0.99168 D69 -3.10422 0.00002 0.01380 0.01404 0.02783 -3.07639 D70 1.05672 0.00009 0.01135 0.01119 0.02254 1.07926 D71 0.99831 0.00002 -0.00548 0.00099 -0.00446 0.99384 D72 3.07184 0.00029 -0.00845 0.00241 -0.00600 3.06583 D73 -1.12178 0.00009 -0.01025 0.00116 -0.00906 -1.13084 D74 2.98419 0.00013 -0.01826 -0.01106 -0.02930 2.95489 D75 0.89379 0.00002 -0.01478 -0.01003 -0.02483 0.86897 D76 -1.17767 0.00011 -0.01431 -0.01044 -0.02475 -1.20242 D77 2.96263 0.00033 0.04491 0.04523 0.09015 3.05278 D78 -1.18519 0.00033 0.04613 0.04456 0.09068 -1.09451 D79 0.88355 0.00024 0.04796 0.04528 0.09325 0.97680 D80 3.09612 0.00019 0.01176 0.01183 0.02359 3.11970 D81 0.90209 -0.00006 0.01463 0.01142 0.02601 0.92810 D82 -0.99207 0.00031 0.01024 0.01280 0.02310 -0.96897 D83 3.02185 -0.00114 -0.08310 -0.08705 -0.17014 2.85171 D84 0.81748 -0.00177 -0.08497 -0.09384 -0.17879 0.63869 D85 -1.43214 -0.00121 -0.07963 -0.08372 -0.16339 -1.59553 D86 -2.98512 0.00118 0.08466 0.08991 0.17456 -2.81057 D87 -0.77944 0.00179 0.08753 0.09707 0.18458 -0.59486 D88 1.47052 0.00132 0.08191 0.08681 0.16875 1.63928 Item Value Threshold Converged? Maximum Force 0.010443 0.002500 NO RMS Force 0.001376 0.001667 YES Maximum Displacement 0.413370 0.010000 NO RMS Displacement 0.083165 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521230 0.000000 3 O 2.404080 1.225145 0.000000 4 N 2.446238 1.370592 2.279128 0.000000 5 C 3.812541 2.461387 2.802686 1.447489 0.000000 6 C 4.557091 3.270987 3.445488 2.490489 1.548379 7 C 5.996709 4.607571 4.549174 3.821476 2.520503 8 C 6.673524 5.336621 5.470034 4.271063 2.908823 9 O 6.132565 4.835044 5.055568 3.709864 2.426733 10 C 4.867663 3.712986 4.193993 2.468273 1.530166 11 O 4.914991 3.916735 4.404569 2.860858 2.383418 12 C 7.257145 6.102050 6.457294 4.903096 3.784320 13 O 8.204957 7.089919 7.499031 5.809747 4.719770 14 P 9.322941 8.345939 8.871033 7.025371 6.092857 15 O 10.355699 9.399953 9.938939 8.054968 7.136484 16 O 8.591604 7.829741 8.536992 6.501962 5.863989 17 O 10.070480 9.029279 9.439971 7.794552 6.775361 18 O 6.166958 4.671147 4.257194 4.192205 2.897166 19 O 4.270700 3.082085 2.987330 2.886873 2.457550 20 H 1.093805 2.139425 2.694525 3.169192 4.462109 21 H 1.094298 2.140232 2.734347 3.157299 4.423037 22 H 1.095214 2.207026 3.315385 2.567261 4.013713 23 H 2.560519 2.055534 3.161999 1.009488 2.124358 24 H 4.061182 2.579748 2.468610 2.056506 1.093086 25 H 4.755970 3.716612 4.164388 2.773432 2.173714 26 H 6.666683 5.354333 5.285415 4.631283 3.468523 27 H 7.616574 6.219975 6.211169 5.230735 3.814101 28 H 5.051811 4.118703 4.819811 2.755268 2.182080 29 H 5.836069 4.883091 5.367742 3.783807 3.212874 30 H 6.629170 5.631407 6.163303 4.385879 3.526865 31 H 7.919137 6.753610 7.023285 5.648607 4.526148 32 H 9.296520 8.629159 9.394174 7.300804 6.753581 33 H 10.966999 9.962024 10.398076 8.714229 7.726104 34 H 7.128990 5.626841 5.171099 5.122978 3.777733 35 H 4.275885 2.963961 2.495589 3.041292 2.562066 6 7 8 9 10 6 C 0.000000 7 C 1.538262 0.000000 8 C 2.534545 1.546447 0.000000 9 O 2.870786 2.456698 1.423384 0.000000 10 C 2.517269 2.917523 2.429285 1.425453 0.000000 11 O 3.737876 4.153864 3.595473 2.270661 1.394207 12 C 3.203752 2.554505 1.531830 2.468445 3.119704 13 O 4.480932 3.797012 2.401971 2.829508 3.645331 14 P 5.771054 5.200342 3.935836 4.378105 5.000737 15 O 7.019247 6.411261 5.006058 5.192607 5.866748 16 O 5.552301 5.412509 4.391673 4.722680 4.879009 17 O 6.093344 5.318395 4.328906 5.200581 5.953884 18 O 2.360071 1.422105 2.453535 2.962744 3.511617 19 O 1.406567 2.446082 3.793281 4.191669 3.778380 20 H 5.386428 6.739831 7.369916 6.689847 5.443695 21 H 4.850431 6.319660 7.180590 6.822769 5.624280 22 H 4.788667 6.263401 6.757192 6.170783 4.805660 23 H 2.984747 4.345674 4.604275 4.037058 2.673371 24 H 2.159556 2.732137 3.224702 2.647230 2.122074 25 H 1.098312 2.149844 2.790217 3.236423 2.761176 26 H 2.156085 1.101339 2.185514 3.394176 3.886599 27 H 3.463509 2.165414 1.096757 1.994818 3.296810 28 H 2.803829 3.341598 2.737188 2.070223 1.106698 29 H 4.409759 4.596130 3.722220 2.337907 1.912914 30 H 2.979126 2.881728 2.203238 2.806050 2.931248 31 H 3.619045 2.773735 2.163407 3.395317 4.101559 32 H 6.475750 6.380195 5.356005 5.634687 5.739555 33 H 7.049679 6.283259 5.289145 6.120140 6.865288 34 H 3.221100 1.962971 2.647306 3.313814 4.158654 35 H 1.932035 2.678677 4.057778 4.316595 3.979030 11 12 13 14 15 11 O 0.000000 12 C 4.344586 0.000000 13 O 4.554985 1.453993 0.000000 14 P 5.846197 2.663581 1.601312 0.000000 15 O 6.451480 3.957942 2.620046 1.473077 0.000000 16 O 5.758430 2.982430 2.509531 1.649046 2.634868 17 O 6.996677 3.009058 2.512433 1.648058 2.634138 18 O 4.437811 3.794164 4.836891 6.340900 7.424174 19 O 4.835449 4.458084 5.810257 7.046875 8.349147 20 H 5.238718 8.070688 8.942961 10.113380 11.069997 21 H 5.847873 7.712812 8.780637 9.864646 10.987051 22 H 4.824679 7.145122 7.998643 8.981322 9.968214 23 H 3.040239 4.944627 5.763897 6.806135 7.811994 24 H 2.571485 4.412380 5.280068 6.766042 7.735301 25 H 4.065725 2.892775 4.202357 5.269028 6.588906 26 H 5.187697 2.681746 4.028698 5.234502 6.544672 27 H 4.253472 2.123374 2.569095 4.077277 4.981386 28 H 2.059971 2.840286 3.308637 4.417538 5.333814 29 H 0.972574 4.332682 4.224778 5.430861 5.842699 30 H 4.192006 1.092789 2.077359 2.927562 4.267668 31 H 5.375794 1.094264 2.089694 2.892875 4.264411 32 H 6.526591 3.946219 3.363464 2.186932 2.734162 33 H 7.861226 3.972942 3.360449 2.186119 2.722275 34 H 5.040697 3.964720 4.867338 6.349076 7.362243 35 H 4.860029 4.990429 6.273787 7.625588 8.864232 16 17 18 19 20 16 O 0.000000 17 O 2.628321 0.000000 18 O 6.715749 6.461729 0.000000 19 O 6.758185 7.196560 2.781781 0.000000 20 H 9.443127 10.934257 6.742004 5.111824 0.000000 21 H 9.083174 10.474164 6.493528 4.270828 1.765049 22 H 8.107242 9.819523 6.640697 4.724160 1.779645 23 H 6.076506 7.663396 4.951858 3.493269 3.367741 24 H 6.733907 7.412371 2.534113 2.750594 4.504981 25 H 4.803159 5.580426 3.306229 1.997444 5.700366 26 H 5.449271 5.018712 2.082796 2.697325 7.487100 27 H 4.899823 4.309683 2.617270 4.586210 8.252190 28 H 4.006482 5.455332 4.257409 4.093245 5.743924 29 H 5.475868 6.708475 4.935519 5.616814 6.143185 30 H 2.605416 3.441754 4.237305 4.212821 7.502304 31 H 3.317912 2.595304 4.004149 4.662140 8.783757 32 H 0.971908 3.057085 7.687637 7.655124 10.145689 33 H 3.077688 0.971789 7.413296 8.135399 11.838600 34 H 6.943211 6.335162 0.969702 3.659107 7.679478 35 H 7.470268 7.808935 2.489415 0.972498 4.955605 21 22 23 24 25 21 H 0.000000 22 H 1.781081 0.000000 23 H 3.280027 2.240523 0.000000 24 H 4.683287 4.484773 2.943963 0.000000 25 H 4.999991 4.767389 2.895285 3.064453 0.000000 26 H 6.847017 6.921593 5.073179 3.755626 2.429854 27 H 8.129777 7.760623 5.633828 3.895594 3.821194 28 H 5.763287 4.771309 2.560354 3.055512 2.593137 29 H 6.780592 5.665243 3.849770 3.406037 4.647975 30 H 7.061903 6.401782 4.245246 4.371524 2.348150 31 H 8.256816 7.857266 5.727358 5.107326 3.272018 32 H 9.785663 8.734291 6.794607 7.645144 5.680884 33 H 11.365878 10.674496 8.538124 8.374374 6.499942 34 H 7.457521 7.598135 5.856381 3.387392 4.061730 35 H 4.311047 4.910977 3.848381 2.447979 2.803991 26 27 28 29 30 26 H 0.000000 27 H 2.605096 0.000000 28 H 4.112516 3.707294 0.000000 29 H 5.590920 4.237175 2.339851 0.000000 30 H 3.035908 3.064892 2.326578 4.279028 0.000000 31 H 2.453339 2.460364 3.850097 5.403010 1.779645 32 H 6.389140 5.829412 4.819034 6.188518 3.554704 33 H 5.946698 5.219754 6.323363 7.517832 4.345687 34 H 2.336384 2.401332 4.889588 5.402060 4.615443 35 H 3.085399 4.716120 4.519890 5.678660 4.883978 31 32 33 34 35 31 H 0.000000 32 H 4.213045 0.000000 33 H 3.546005 3.220643 0.000000 34 H 4.031747 7.907456 7.250800 0.000000 35 H 5.235060 8.392098 8.764461 3.377102 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.131406 -1.859849 -1.081146 2 6 0 4.292204 -0.805079 -0.375921 3 8 0 4.795114 0.199501 0.112834 4 7 0 2.952881 -1.081831 -0.285659 5 6 0 2.018684 -0.138871 0.291684 6 6 0 1.532718 0.914323 -0.734034 7 6 0 0.580058 1.903757 -0.041424 8 6 0 -0.563427 1.145411 0.671915 9 8 0 -0.061098 0.115264 1.516004 10 6 0 0.813335 -0.840493 0.921185 11 8 0 1.257027 -1.684820 1.938074 12 6 0 -1.632215 0.655024 -0.309776 13 8 0 -2.693457 0.051930 0.480247 14 15 0 -4.045131 -0.467965 -0.203045 15 8 0 -5.043403 -1.088479 0.684858 16 8 0 -3.445694 -1.458332 -1.377439 17 8 0 -4.555502 0.891281 -0.982831 18 8 0 1.382470 2.624512 0.885416 19 8 0 2.598324 1.565388 -1.381358 20 1 0 5.917593 -2.196020 -0.399011 21 1 0 5.619485 -1.400049 -1.945930 22 1 0 4.560817 -2.731696 -1.418495 23 1 0 2.587700 -1.877224 -0.788708 24 1 0 2.539795 0.380363 1.100186 25 1 0 0.976565 0.409556 -1.535404 26 1 0 0.166847 2.581065 -0.805268 27 1 0 -1.065558 1.832040 1.364217 28 1 0 0.254301 -1.415890 0.158833 29 1 0 0.464426 -1.975298 2.421092 30 1 0 -1.257325 -0.091945 -1.013823 31 1 0 -2.035553 1.502288 -0.872692 32 1 0 -4.141822 -2.048837 -1.711078 33 1 0 -5.501215 0.825138 -1.196433 34 1 0 0.834674 3.299391 1.315275 35 1 0 3.179244 1.924110 -0.688823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6836946 0.1530992 0.1440686 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1795.6753398419 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.64967241 A.U. after 12 cycles Convg = 0.9390D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013577698 RMS 0.001634498 Step number 9 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.98D+00 RLast= 6.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00143 0.00239 0.00530 0.00783 0.01150 Eigenvalues --- 0.01325 0.01360 0.01460 0.01524 0.02038 Eigenvalues --- 0.02364 0.02743 0.02810 0.02879 0.03009 Eigenvalues --- 0.03174 0.04169 0.04547 0.04679 0.04898 Eigenvalues --- 0.05256 0.05329 0.05374 0.05500 0.05572 Eigenvalues --- 0.05655 0.05972 0.06122 0.06521 0.06699 Eigenvalues --- 0.07034 0.07217 0.07386 0.08047 0.09209 Eigenvalues --- 0.10252 0.11545 0.11601 0.13735 0.14231 Eigenvalues --- 0.14529 0.14596 0.15275 0.15852 0.15992 Eigenvalues --- 0.16000 0.16002 0.16009 0.16020 0.16050 Eigenvalues --- 0.16169 0.16734 0.17142 0.17269 0.18440 Eigenvalues --- 0.19703 0.20291 0.21647 0.21796 0.22008 Eigenvalues --- 0.22101 0.24407 0.25055 0.25324 0.25641 Eigenvalues --- 0.26638 0.26867 0.27259 0.27449 0.34164 Eigenvalues --- 0.34220 0.34300 0.34306 0.34317 0.34409 Eigenvalues --- 0.34446 0.34548 0.34642 0.34665 0.37909 Eigenvalues --- 0.38418 0.38734 0.41250 0.41343 0.41859 Eigenvalues --- 0.45269 0.50892 0.50967 0.51325 0.55154 Eigenvalues --- 0.61922 0.66005 0.71448 0.76903 0.84649 Eigenvalues --- 0.93892 0.96016 0.99487 1.035091000.00000 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 Cosine: 0.962 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.35964 -1.35964 Cosine: 0.962 > 0.500 Length: 1.039 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.12388020 RMS(Int)= 0.01904945 Iteration 2 RMS(Cart)= 0.01839647 RMS(Int)= 0.00075847 Iteration 3 RMS(Cart)= 0.00078005 RMS(Int)= 0.00015424 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00015423 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015423 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87471 -0.00031 -0.00456 -0.00325 -0.00781 2.86690 R2 2.06699 0.00009 0.00001 -0.00012 -0.00011 2.06689 R3 2.06792 0.00018 -0.00036 0.00048 0.00012 2.06804 R4 2.06965 -0.00029 0.00063 -0.00043 0.00020 2.06986 R5 2.31519 0.00129 0.00259 0.00369 0.00628 2.32147 R6 2.59004 -0.00104 -0.00519 -0.00452 -0.00971 2.58033 R7 2.73536 0.00058 -0.00050 0.00137 0.00087 2.73622 R8 1.90766 0.00082 -0.00261 -0.00049 -0.00311 1.90455 R9 2.92601 0.00007 0.00085 -0.00162 -0.00098 2.92503 R10 2.89160 0.00089 -0.00466 0.00136 -0.00332 2.88828 R11 2.06563 -0.00012 0.00010 0.00054 0.00064 2.06628 R12 2.90689 0.00022 -0.00154 0.00042 -0.00122 2.90567 R13 2.65803 0.00056 -0.00157 0.00026 -0.00131 2.65672 R14 2.07551 0.00048 0.00018 0.00153 0.00171 2.07722 R15 2.92236 -0.00079 0.00328 -0.00017 0.00316 2.92552 R16 2.68739 -0.00028 -0.00184 -0.00183 -0.00367 2.68372 R17 2.08123 0.00003 -0.00019 -0.00013 -0.00033 2.08090 R18 2.68981 -0.00118 0.00429 0.00164 0.00615 2.69596 R19 2.89474 -0.00050 -0.00124 -0.00128 -0.00252 2.89222 R20 2.07257 0.00010 -0.00023 0.00019 -0.00004 2.07253 R21 2.69372 -0.00075 -0.00076 -0.00126 -0.00190 2.69181 R22 2.63467 -0.00181 0.00583 -0.00005 0.00577 2.64044 R23 2.09136 0.00080 -0.00178 0.00095 -0.00083 2.09053 R24 1.83790 -0.00047 0.00070 -0.00019 0.00051 1.83841 R25 2.74765 -0.00466 0.00449 -0.00571 -0.00122 2.74643 R26 2.06507 0.00009 -0.00044 0.00069 0.00025 2.06532 R27 2.06786 0.00027 0.00016 0.00043 0.00059 2.06845 R28 3.02604 -0.00771 -0.00012 -0.00883 -0.00895 3.01709 R29 2.78371 -0.00004 0.00012 0.00032 0.00045 2.78416 R30 3.11625 -0.01358 0.00810 -0.01124 -0.00314 3.11311 R31 3.11438 -0.01351 0.00748 -0.01157 -0.00409 3.11029 R32 1.83664 -0.00046 -0.00313 -0.00233 -0.00545 1.83119 R33 1.83642 -0.00040 -0.00326 -0.00233 -0.00559 1.83083 R34 1.83247 -0.00046 0.00059 -0.00028 0.00031 1.83278 R35 1.83775 0.00025 -0.00015 0.00076 0.00061 1.83836 A1 1.89706 -0.00027 0.00178 -0.00154 0.00025 1.89730 A2 1.89766 0.00027 0.00001 0.00296 0.00297 1.90063 A3 1.99034 -0.00035 0.00093 -0.00120 -0.00027 1.99007 A4 1.87695 -0.00012 0.00089 -0.00080 0.00009 1.87704 A5 1.89853 0.00035 -0.00237 0.00077 -0.00160 1.89692 A6 1.90015 0.00013 -0.00121 -0.00020 -0.00141 1.89874 A7 2.12590 0.00027 -0.00219 -0.00109 -0.00341 2.12249 A8 2.01485 0.00011 0.00328 0.00414 0.00729 2.02214 A9 2.14173 -0.00036 -0.00168 -0.00175 -0.00355 2.13818 A10 2.12398 -0.00199 -0.00190 -0.00378 -0.00604 2.11794 A11 2.07119 0.00096 0.00100 0.00324 0.00386 2.07506 A12 2.06983 0.00112 -0.00528 0.00264 -0.00298 2.06685 A13 1.96215 0.00016 0.00899 0.00702 0.01631 1.97846 A14 1.95387 0.00030 -0.00160 0.00214 0.00096 1.95483 A15 1.87212 -0.00051 0.00807 0.00227 0.01014 1.88226 A16 1.91472 -0.00056 -0.00483 -0.01212 -0.01767 1.89705 A17 1.89284 0.00037 -0.00217 0.00110 -0.00137 1.89147 A18 1.86404 0.00026 -0.00902 -0.00037 -0.00937 1.85467 A19 1.91093 -0.00066 -0.00509 -0.01269 -0.01866 1.89227 A20 1.96269 0.00052 0.00289 0.00822 0.01157 1.97426 A21 1.90675 0.00011 0.00229 -0.00100 0.00118 1.90793 A22 1.95916 0.00020 0.00870 0.00930 0.01838 1.97754 A23 1.88655 0.00023 -0.00446 -0.00424 -0.00859 1.87796 A24 1.83440 -0.00038 -0.00463 0.00035 -0.00438 1.83003 A25 1.92859 0.00060 -0.00586 -0.00528 -0.01163 1.91696 A26 1.84419 -0.00033 0.00697 0.00657 0.01370 1.85789 A27 1.89194 0.00021 -0.00030 0.00117 0.00091 1.89285 A28 1.94456 0.00023 0.00045 -0.00100 -0.00047 1.94409 A29 1.92205 -0.00072 -0.00051 -0.00289 -0.00320 1.91885 A30 1.93053 0.00005 -0.00057 0.00180 0.00111 1.93164 A31 1.94711 0.00011 0.00255 -0.00027 0.00202 1.94913 A32 1.95766 -0.00019 0.00322 0.00143 0.00474 1.96240 A33 1.89938 0.00010 -0.00039 0.00089 0.00056 1.89994 A34 1.97641 -0.00013 -0.00056 -0.00483 -0.00529 1.97112 A35 1.81351 0.00002 -0.00163 0.00054 -0.00104 1.81247 A36 1.86033 0.00011 -0.00393 0.00255 -0.00145 1.85888 A37 2.04237 0.00012 0.00227 0.00111 0.00298 2.04536 A38 1.92565 0.00028 -0.00344 -0.00090 -0.00471 1.92094 A39 1.90398 0.00034 0.00073 0.00295 0.00384 1.90782 A40 1.93148 -0.00040 0.00431 -0.00154 0.00280 1.93428 A41 1.87226 -0.00044 -0.00058 0.00052 0.00015 1.87241 A42 1.90306 0.00015 0.00149 0.00018 0.00171 1.90477 A43 1.92657 0.00007 -0.00272 -0.00116 -0.00394 1.92263 A44 1.85850 0.00076 -0.00400 0.00084 -0.00316 1.85535 A45 1.86902 0.00071 -0.00246 0.00192 -0.00054 1.86848 A46 1.97398 -0.00029 0.00062 -0.00250 -0.00189 1.97210 A47 1.91663 0.00003 0.00079 0.00103 0.00181 1.91844 A48 1.89329 -0.00016 0.00205 0.00232 0.00437 1.89766 A49 1.90884 -0.00032 -0.00423 -0.00223 -0.00647 1.90237 A50 1.90104 0.00002 0.00294 -0.00052 0.00241 1.90346 A51 2.11637 0.00026 -0.00505 0.00333 -0.00172 2.11465 A52 2.03935 0.00012 0.00776 0.00167 0.00948 2.04883 A53 1.76403 0.00003 0.00331 0.00624 0.00954 1.77358 A54 1.76759 0.00022 0.00448 0.00746 0.01192 1.77952 A55 2.00713 0.00039 -0.00735 -0.00460 -0.01210 1.99502 A56 2.00727 0.00015 -0.00670 -0.00510 -0.01198 1.99530 A57 1.84515 -0.00104 0.00048 -0.00369 -0.00337 1.84179 A58 1.92730 -0.00031 -0.02082 -0.00804 -0.02886 1.89844 A59 1.92755 -0.00038 -0.01888 -0.00763 -0.02651 1.90104 A60 1.89958 0.00061 -0.00116 -0.00150 -0.00267 1.89691 A61 1.87084 0.00028 0.00815 0.00718 0.01533 1.88616 D1 0.96144 0.00032 -0.01516 0.01643 0.00128 0.96272 D2 -2.14074 -0.00043 0.01020 -0.01969 -0.00950 -2.15023 D3 -1.07687 0.00046 -0.01720 0.01659 -0.00061 -1.07748 D4 2.10414 -0.00028 0.00815 -0.01953 -0.01138 2.09276 D5 3.08262 0.00033 -0.01628 0.01549 -0.00078 3.08183 D6 -0.01956 -0.00041 0.00908 -0.02063 -0.01156 -0.03112 D7 -3.08083 -0.00005 0.01131 0.00302 0.01439 -3.06644 D8 -0.14594 0.00057 -0.02811 0.01514 -0.01303 -0.15896 D9 0.10057 -0.00082 0.03692 -0.03348 0.00350 0.10407 D10 3.03547 -0.00020 -0.00250 -0.02136 -0.02391 3.01155 D11 1.47570 0.00073 -0.11904 -0.03573 -0.15444 1.32125 D12 -2.64285 0.00034 -0.11978 -0.04478 -0.16468 -2.80753 D13 -0.60351 0.00051 -0.12666 -0.04267 -0.16932 -0.77283 D14 -1.45936 0.00014 -0.08022 -0.04791 -0.12793 -1.58729 D15 0.70528 -0.00026 -0.08096 -0.05696 -0.13817 0.56711 D16 2.74462 -0.00008 -0.08784 -0.05485 -0.14282 2.60181 D17 -3.11194 0.00015 0.02649 0.03696 0.06334 -3.04860 D18 -0.92133 0.00028 0.03609 0.04545 0.08146 -0.83987 D19 1.10834 0.00019 0.03354 0.05012 0.08372 1.19207 D20 0.98505 0.00007 0.02565 0.03824 0.06376 1.04880 D21 -3.10753 0.00020 0.03524 0.04673 0.08188 -3.02565 D22 -1.07786 0.00011 0.03269 0.05140 0.08414 -0.99372 D23 -1.04489 -0.00015 0.04042 0.04472 0.08512 -0.95977 D24 1.14572 -0.00001 0.05001 0.05321 0.10324 1.24896 D25 -3.10779 -0.00010 0.04746 0.05789 0.10550 -3.00229 D26 3.10895 -0.00046 -0.02169 -0.02346 -0.04501 3.06393 D27 1.05643 -0.00029 -0.01941 -0.02534 -0.04473 1.01169 D28 -1.06647 -0.00036 -0.01924 -0.02484 -0.04414 -1.11061 D29 -0.98328 -0.00046 -0.01477 -0.02188 -0.03641 -1.01969 D30 -3.03581 -0.00029 -0.01249 -0.02375 -0.03613 -3.07193 D31 1.12448 -0.00036 -0.01232 -0.02325 -0.03554 1.08895 D32 1.06475 -0.00017 -0.02507 -0.02715 -0.05208 1.01266 D33 -0.98778 -0.00000 -0.02279 -0.02902 -0.05180 -1.03958 D34 -3.11067 -0.00006 -0.02263 -0.02852 -0.05121 3.12130 D35 -0.93565 -0.00027 -0.01469 -0.03259 -0.04704 -0.98269 D36 1.16996 0.00012 -0.01314 -0.03273 -0.04584 1.12413 D37 -3.04338 0.00011 -0.01027 -0.02655 -0.03669 -3.08007 D38 -3.12830 -0.00060 -0.02094 -0.04047 -0.06123 3.09366 D39 -1.02268 -0.00020 -0.01940 -0.04061 -0.06003 -1.08270 D40 1.04716 -0.00021 -0.01652 -0.03444 -0.05088 0.99628 D41 1.13979 -0.00038 -0.01747 -0.04349 -0.06081 1.07898 D42 -3.03778 0.00002 -0.01593 -0.04363 -0.05961 -3.09739 D43 -0.96794 0.00001 -0.01306 -0.03745 -0.05046 -1.01840 D44 -0.93932 0.00119 0.11835 0.15788 0.27632 -0.66300 D45 1.22478 0.00087 0.12049 0.15456 0.27492 1.49970 D46 -3.01192 0.00102 0.11689 0.15448 0.27142 -2.74051 D47 0.89374 -0.00012 -0.00266 0.00637 0.00369 0.89743 D48 -1.34467 0.00012 -0.00663 0.01197 0.00529 -1.33938 D49 2.88452 0.00003 -0.00345 0.00740 0.00388 2.88840 D50 -1.15086 -0.00022 -0.00788 0.00218 -0.00564 -1.15650 D51 2.89392 0.00002 -0.01185 0.00778 -0.00404 2.88988 D52 0.83993 -0.00008 -0.00868 0.00320 -0.00546 0.83447 D53 2.98342 0.00006 -0.00711 0.00262 -0.00447 2.97894 D54 0.74501 0.00030 -0.01108 0.00821 -0.00288 0.74214 D55 -1.30898 0.00021 -0.00790 0.00364 -0.00429 -1.31327 D56 3.08692 -0.00022 0.02820 0.01593 0.04435 3.13127 D57 -1.10110 0.00042 0.02565 0.01304 0.03848 -1.06262 D58 1.04296 -0.00031 0.02492 0.00991 0.03483 1.07779 D59 -0.94659 0.00056 0.01142 0.01489 0.02635 -0.92023 D60 1.28176 0.00029 0.01750 0.01261 0.03015 1.31191 D61 -2.99008 0.00037 0.01159 0.01366 0.02532 -2.96477 D62 -3.06878 -0.00002 0.02752 0.00714 0.03457 -3.03421 D63 1.12969 -0.00012 0.02624 0.00449 0.03064 1.16033 D64 -0.99785 0.00003 0.02146 0.00615 0.02752 -0.97033 D65 0.99157 0.00010 0.02177 0.01035 0.03222 1.02379 D66 -1.09314 -0.00001 0.02049 0.00769 0.02829 -1.06486 D67 3.06250 0.00014 0.01571 0.00935 0.02516 3.08767 D68 -0.99168 0.00007 0.02639 0.01065 0.03703 -0.95465 D69 -3.07639 -0.00003 0.02511 0.00799 0.03310 -3.04329 D70 1.07926 0.00012 0.02033 0.00965 0.02997 1.10923 D71 0.99384 0.00000 -0.00403 -0.00579 -0.00998 0.98386 D72 3.06583 0.00031 -0.00542 -0.00243 -0.00790 3.05793 D73 -1.13084 0.00022 -0.00817 -0.00342 -0.01157 -1.14241 D74 2.95489 0.00030 -0.02643 -0.00566 -0.03220 2.92269 D75 0.86897 0.00003 -0.02240 -0.00652 -0.02879 0.84018 D76 -1.20242 0.00008 -0.02233 -0.00639 -0.02874 -1.23116 D77 3.05278 0.00028 0.08133 0.05935 0.14069 -3.08971 D78 -1.09451 0.00026 0.08180 0.05881 0.14062 -0.95389 D79 0.97680 0.00002 0.08412 0.05825 0.14236 1.11916 D80 3.11970 0.00013 0.02128 0.01481 0.03607 -3.12742 D81 0.92810 -0.00047 0.02346 0.01490 0.03838 0.96648 D82 -0.96897 0.00057 0.02084 0.01503 0.03587 -0.93311 D83 2.85171 -0.00083 -0.15348 -0.11440 -0.26791 2.58379 D84 0.63869 -0.00124 -0.16129 -0.11830 -0.27948 0.35921 D85 -1.59553 -0.00088 -0.14740 -0.10526 -0.25273 -1.84826 D86 -2.81057 0.00085 0.15747 0.11798 0.27548 -2.53508 D87 -0.59486 0.00125 0.16651 0.12248 0.28887 -0.30599 D88 1.63928 0.00104 0.15223 0.10973 0.26204 1.90131 Item Value Threshold Converged? Maximum Force 0.013578 0.002500 NO RMS Force 0.001634 0.001667 YES Maximum Displacement 0.598228 0.010000 NO RMS Displacement 0.129280 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517099 0.000000 3 O 2.400912 1.228467 0.000000 4 N 2.444002 1.365454 2.275210 0.000000 5 C 3.806646 2.453199 2.788678 1.447947 0.000000 6 C 4.514927 3.200718 3.296835 2.503907 1.547859 7 C 5.938814 4.524292 4.382213 3.815400 2.502821 8 C 6.656444 5.300620 5.386880 4.279553 2.901189 9 O 6.135674 4.839197 5.068882 3.704786 2.420485 10 C 4.884521 3.734749 4.235256 2.467971 1.528410 11 O 4.958427 3.990914 4.558402 2.842344 2.387627 12 C 7.274964 6.084787 6.367635 4.953335 3.797919 13 O 8.272083 7.121329 7.474515 5.886014 4.754407 14 P 9.307284 8.299668 8.777186 7.022798 6.059706 15 O 10.419770 9.427385 9.925005 8.110802 7.151826 16 O 8.496193 7.701088 8.367292 6.410997 5.743748 17 O 9.971303 8.922930 9.284857 7.755775 6.739945 18 O 6.075317 4.569989 4.094334 4.144865 2.860584 19 O 4.172240 2.964645 2.764352 2.879872 2.465974 20 H 1.093749 2.135952 2.690439 3.169492 4.460037 21 H 1.094362 2.138848 2.732759 3.152300 4.410421 22 H 1.095320 2.203241 3.313743 2.568971 4.015634 23 H 2.565983 2.051836 3.158795 1.007844 2.121657 24 H 4.094724 2.631028 2.554552 2.064581 1.093427 25 H 4.765936 3.684996 4.045984 2.828641 2.174800 26 H 6.604191 5.256548 5.068903 4.639622 3.457109 27 H 7.586269 6.174751 6.123850 5.223222 3.796421 28 H 5.075382 4.130824 4.825508 2.776831 2.182234 29 H 5.892355 4.958524 5.515407 3.774774 3.211824 30 H 6.671615 5.633733 6.091226 4.460213 3.554017 31 H 7.903236 6.697342 6.869918 5.682931 4.524035 32 H 9.126774 8.426812 9.162361 7.120859 6.549681 33 H 10.911759 9.879978 10.251235 8.698500 7.688705 34 H 7.034390 5.524427 5.012945 5.067759 3.729779 35 H 3.877441 2.571866 2.020824 2.805801 2.483384 6 7 8 9 10 6 C 0.000000 7 C 1.537617 0.000000 8 C 2.525123 1.548117 0.000000 9 O 2.863792 2.462430 1.426638 0.000000 10 C 2.499665 2.913125 2.433420 1.424446 0.000000 11 O 3.732151 4.155241 3.601642 2.272417 1.397262 12 C 3.193466 2.558855 1.530496 2.465679 3.134950 13 O 4.481315 3.797626 2.399890 2.841061 3.693153 14 P 5.726487 5.202389 3.929916 4.334138 4.955400 15 O 7.005036 6.417551 5.009149 5.186850 5.883868 16 O 5.482014 5.409556 4.347453 4.559099 4.693344 17 O 6.035594 5.367119 4.392213 5.226971 5.918056 18 O 2.370193 1.420164 2.452979 2.969583 3.499536 19 O 1.405874 2.459909 3.795227 4.206302 3.767367 20 H 5.326028 6.654297 7.357723 6.722321 5.506226 21 H 4.787782 6.248541 7.133172 6.801949 5.606405 22 H 4.804952 6.265088 6.780040 6.171443 4.810653 23 H 3.050365 4.392368 4.641266 4.011458 2.631782 24 H 2.158333 2.669183 3.166325 2.608083 2.113703 25 H 1.099215 2.143504 2.741286 3.176133 2.701792 26 H 2.156075 1.101167 2.184513 3.397537 3.884292 27 H 3.457340 2.167282 1.096736 1.996762 3.297173 28 H 2.767588 3.336297 2.747610 2.070253 1.106260 29 H 4.395216 4.588827 3.717892 2.325854 1.913624 30 H 2.979406 2.899061 2.200833 2.788247 2.936084 31 H 3.594012 2.768375 2.163785 3.396173 4.108084 32 H 6.382844 6.361100 5.261117 5.356230 5.429837 33 H 7.003824 6.303529 5.296065 6.090211 6.813750 34 H 3.228179 1.959601 2.627220 3.293885 4.127076 35 H 1.941973 2.833278 4.177633 4.396584 3.943399 11 12 13 14 15 11 O 0.000000 12 C 4.357866 0.000000 13 O 4.602210 1.453349 0.000000 14 P 5.786373 2.657555 1.596577 0.000000 15 O 6.463549 3.958579 2.623726 1.473313 0.000000 16 O 5.510003 3.009042 2.514424 1.647384 2.623472 17 O 6.963553 2.998191 2.519330 1.645894 2.622422 18 O 4.432461 3.794294 4.829351 6.344260 7.427162 19 O 4.845764 4.431438 5.796522 6.984315 8.316847 20 H 5.356295 8.107180 9.048960 10.147291 11.199030 21 H 5.868539 7.669042 8.779016 9.768582 10.965886 22 H 4.798668 7.228709 8.118938 9.018417 10.077895 23 H 2.913831 5.047846 5.877057 6.833629 7.890532 24 H 2.590962 4.377789 5.260069 6.696425 7.706067 25 H 4.016906 2.840667 4.157297 5.169514 6.521947 26 H 5.190037 2.683922 4.019194 5.253879 6.550594 27 H 4.254482 2.121097 2.548158 4.097542 4.986612 28 H 2.059499 2.868120 3.384715 4.376542 5.370696 29 H 0.972845 4.336312 4.264930 5.362199 5.849704 30 H 4.190468 1.092920 2.080065 2.867169 4.243508 31 H 5.384602 1.094576 2.084713 2.941241 4.284762 32 H 6.098200 3.959930 3.305142 2.163409 2.630730 33 H 7.798780 3.943091 3.298486 2.163739 2.623860 34 H 5.010184 3.949910 4.829804 6.351016 7.344998 35 H 4.819557 5.062520 6.355577 7.649974 8.919275 16 17 18 19 20 16 O 0.000000 17 O 2.621920 0.000000 18 O 6.688236 6.556390 0.000000 19 O 6.677782 7.107393 2.846515 0.000000 20 H 9.391103 10.878602 6.599680 4.973120 0.000000 21 H 8.917681 10.282086 6.426274 4.161549 1.765113 22 H 8.064373 9.776068 6.586957 4.695304 1.778663 23 H 6.016221 7.649178 4.938948 3.536916 3.380261 24 H 6.580790 7.372071 2.445901 2.806284 4.526108 25 H 4.706282 5.430594 3.311627 1.994247 5.703784 26 H 5.519830 5.075259 2.081754 2.693957 7.385723 27 H 4.883145 4.464669 2.615605 4.602048 8.219143 28 H 3.818777 5.374037 4.245060 4.039768 5.828561 29 H 5.200150 6.679817 4.921301 5.618371 6.283549 30 H 2.575264 3.307014 4.248380 4.185410 7.571732 31 H 3.463195 2.645278 3.999442 4.612527 8.772224 32 H 0.969022 3.148459 7.622791 7.573160 10.009133 33 H 3.173097 0.968831 7.455732 8.067977 11.820300 34 H 6.925140 6.472429 0.969866 3.730479 7.530679 35 H 7.406547 7.864260 2.742208 0.972820 4.510190 21 22 23 24 25 21 H 0.000000 22 H 1.780319 0.000000 23 H 3.276725 2.252393 0.000000 24 H 4.743632 4.497567 2.927730 0.000000 25 H 4.966794 4.851531 3.023692 3.061851 0.000000 26 H 6.761279 6.944764 5.157761 3.698302 2.441740 27 H 8.079994 7.765304 5.650443 3.817812 3.779869 28 H 5.719694 4.808504 2.567948 3.050404 2.506767 29 H 6.804742 5.658540 3.746243 3.404365 4.583963 30 H 7.030253 6.516216 4.381118 4.361301 2.305869 31 H 8.177352 7.926964 5.833547 5.056039 3.218338 32 H 9.567812 8.606608 6.635927 7.398141 5.586906 33 H 11.224620 10.687228 8.563627 8.308847 6.393159 34 H 7.391771 7.539176 5.833619 3.279335 4.061123 35 H 3.928755 4.575494 3.650018 2.467836 2.784087 26 27 28 29 30 26 H 0.000000 27 H 2.606067 0.000000 28 H 4.110428 3.719108 0.000000 29 H 5.584468 4.227168 2.348046 0.000000 30 H 3.059222 3.061377 2.336236 4.264057 0.000000 31 H 2.443398 2.471262 3.865505 5.406445 1.781541 32 H 6.488745 5.759326 4.517357 5.706194 3.524864 33 H 5.985826 5.274815 6.256072 7.446504 4.254096 34 H 2.345745 2.376288 4.864272 5.358545 4.613356 35 H 3.247857 4.886387 4.428772 5.655742 4.906692 31 32 33 34 35 31 H 0.000000 32 H 4.400913 0.000000 33 H 3.575143 3.452586 0.000000 34 H 4.024746 7.856377 7.313470 0.000000 35 H 5.316020 8.296713 8.827161 3.657681 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.140718 -1.803514 -1.069581 2 6 0 4.265178 -0.756021 -0.407931 3 8 0 4.716517 0.330464 -0.054412 4 7 0 2.963098 -1.111872 -0.201969 5 6 0 2.001426 -0.172367 0.335680 6 6 0 1.529878 0.881010 -0.695778 7 6 0 0.623220 1.893357 0.023520 8 6 0 -0.552569 1.153036 0.706243 9 8 0 -0.094686 0.074834 1.520565 10 6 0 0.773815 -0.876643 0.912746 11 8 0 1.178392 -1.766528 1.911126 12 6 0 -1.634178 0.730067 -0.290570 13 8 0 -2.737232 0.185098 0.483059 14 15 0 -4.026119 -0.426639 -0.233605 15 8 0 -5.102970 -0.939757 0.631121 16 8 0 -3.350646 -1.559878 -1.220206 17 8 0 -4.481977 0.805399 -1.225191 18 8 0 1.439710 2.558366 0.976395 19 8 0 2.591019 1.482990 -1.394407 20 1 0 5.995426 -2.008388 -0.418591 21 1 0 5.530671 -1.398002 -2.008262 22 1 0 4.625646 -2.747027 -1.279844 23 1 0 2.621002 -1.966315 -0.612637 24 1 0 2.475046 0.350942 1.170793 25 1 0 0.926887 0.386687 -1.470582 26 1 0 0.236419 2.605814 -0.721704 27 1 0 -1.034315 1.833740 1.418559 28 1 0 0.222063 -1.417304 0.120871 29 1 0 0.370218 -2.035291 2.381282 30 1 0 -1.290649 -0.030791 -0.995948 31 1 0 -1.987671 1.602192 -0.849619 32 1 0 -3.969262 -2.299746 -1.314613 33 1 0 -5.448885 0.819575 -1.284534 34 1 0 0.899773 3.214093 1.444509 35 1 0 3.327778 1.611065 -0.772183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6904933 0.1543502 0.1455867 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1801.4001905816 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65136396 A.U. after 13 cycles Convg = 0.6679D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013246316 RMS 0.001714803 Step number 10 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.87D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00211 0.00253 0.00541 0.00816 0.01135 Eigenvalues --- 0.01323 0.01354 0.01460 0.01523 0.02021 Eigenvalues --- 0.02469 0.02762 0.02804 0.02932 0.02996 Eigenvalues --- 0.03180 0.04165 0.04523 0.04688 0.04992 Eigenvalues --- 0.05243 0.05328 0.05373 0.05500 0.05633 Eigenvalues --- 0.05655 0.05926 0.06171 0.06434 0.06785 Eigenvalues --- 0.06966 0.07203 0.07386 0.08031 0.09196 Eigenvalues --- 0.10244 0.11574 0.11628 0.13735 0.14339 Eigenvalues --- 0.14490 0.14584 0.15167 0.15798 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16043 0.16049 Eigenvalues --- 0.16166 0.16708 0.17095 0.17203 0.18456 Eigenvalues --- 0.19763 0.20340 0.21835 0.21964 0.22030 Eigenvalues --- 0.22603 0.24473 0.25178 0.25426 0.25583 Eigenvalues --- 0.26591 0.27000 0.27287 0.27551 0.34167 Eigenvalues --- 0.34214 0.34300 0.34306 0.34317 0.34411 Eigenvalues --- 0.34449 0.34547 0.34642 0.34665 0.37932 Eigenvalues --- 0.38394 0.38735 0.41271 0.41347 0.41917 Eigenvalues --- 0.45765 0.50910 0.50987 0.51332 0.51800 Eigenvalues --- 0.61844 0.63521 0.70234 0.76903 0.83036 Eigenvalues --- 0.93921 0.96263 0.99487 1.037031000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.03776 -0.48908 0.45132 Cosine: 0.930 > 0.840 Length: 1.214 GDIIS step was calculated using 3 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.06841376 RMS(Int)= 0.00176749 Iteration 2 RMS(Cart)= 0.00379574 RMS(Int)= 0.00015002 Iteration 3 RMS(Cart)= 0.00000684 RMS(Int)= 0.00014998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014998 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86690 0.00073 0.00199 -0.00653 -0.00454 2.86236 R2 2.06689 0.00019 -0.00001 0.00050 0.00049 2.06738 R3 2.06804 0.00011 0.00018 -0.00020 -0.00002 2.06802 R4 2.06986 -0.00046 -0.00031 -0.00050 -0.00081 2.06904 R5 2.32147 0.00277 -0.00106 0.00633 0.00527 2.32674 R6 2.58033 0.00070 0.00223 -0.00835 -0.00612 2.57421 R7 2.73622 0.00413 0.00028 0.00605 0.00634 2.74256 R8 1.90455 0.00234 0.00119 -0.00136 -0.00017 1.90438 R9 2.92503 0.00175 -0.00046 0.00591 0.00554 2.93057 R10 2.88828 0.00120 0.00220 0.00222 0.00442 2.89269 R11 2.06628 -0.00021 -0.00003 -0.00025 -0.00028 2.06600 R12 2.90567 0.00074 0.00072 0.00316 0.00390 2.90957 R13 2.65672 -0.00074 0.00074 -0.00100 -0.00027 2.65645 R14 2.07722 0.00089 -0.00002 0.00266 0.00264 2.07986 R15 2.92552 -0.00067 -0.00152 -0.00030 -0.00182 2.92369 R16 2.68372 -0.00029 0.00078 -0.00180 -0.00102 2.68270 R17 2.08090 0.00013 0.00008 0.00004 0.00013 2.08103 R18 2.69596 -0.00148 -0.00192 0.00007 -0.00193 2.69402 R19 2.89222 -0.00017 0.00052 -0.00099 -0.00046 2.89175 R20 2.07253 0.00010 0.00011 0.00002 0.00013 2.07266 R21 2.69181 -0.00068 0.00031 -0.00447 -0.00417 2.68764 R22 2.64044 -0.00273 -0.00270 0.00051 -0.00219 2.63826 R23 2.09053 0.00098 0.00086 0.00077 0.00163 2.09216 R24 1.83841 -0.00066 -0.00033 -0.00046 -0.00079 1.83762 R25 2.74643 -0.00391 -0.00229 -0.01266 -0.01495 2.73148 R26 2.06532 -0.00004 0.00023 0.00028 0.00051 2.06583 R27 2.06845 0.00019 -0.00006 0.00143 0.00137 2.06982 R28 3.01709 -0.00324 -0.00028 -0.01597 -0.01625 3.00085 R29 2.78416 0.00112 -0.00004 0.00059 0.00055 2.78471 R30 3.11311 -0.01325 -0.00417 -0.02464 -0.02881 3.08430 R31 3.11029 -0.01312 -0.00390 -0.02487 -0.02877 3.08151 R32 1.83119 0.00254 0.00136 -0.00474 -0.00338 1.82781 R33 1.83083 0.00272 0.00142 -0.00462 -0.00321 1.82762 R34 1.83278 -0.00048 -0.00028 -0.00012 -0.00040 1.83238 R35 1.83836 0.00302 0.00010 0.00626 0.00635 1.84472 A1 1.89730 0.00002 -0.00088 0.00240 0.00152 1.89882 A2 1.90063 -0.00031 0.00011 -0.00149 -0.00138 1.89924 A3 1.99007 -0.00062 -0.00048 -0.00199 -0.00247 1.98760 A4 1.87704 -0.00010 -0.00044 -0.00059 -0.00103 1.87600 A5 1.89692 0.00047 0.00113 0.00014 0.00127 1.89819 A6 1.89874 0.00055 0.00055 0.00159 0.00214 1.90088 A7 2.12249 -0.00055 0.00097 -0.00597 -0.00506 2.11743 A8 2.02214 -0.00074 -0.00136 0.00222 0.00079 2.02293 A9 2.13818 0.00129 0.00070 0.00281 0.00345 2.14163 A10 2.11794 0.00271 0.00072 0.01931 0.01898 2.13692 A11 2.07506 -0.00156 -0.00035 -0.00008 -0.00148 2.07358 A12 2.06685 -0.00068 0.00253 -0.00381 -0.00235 2.06450 A13 1.97846 0.00189 -0.00388 0.01811 0.01386 1.99232 A14 1.95483 -0.00104 0.00084 -0.02006 -0.01927 1.93556 A15 1.88226 -0.00053 -0.00365 0.00652 0.00281 1.88507 A16 1.89705 -0.00120 0.00175 -0.01356 -0.01151 1.88554 A17 1.89147 0.00039 0.00103 0.00841 0.00959 1.90106 A18 1.85467 0.00048 0.00416 0.00074 0.00492 1.85959 A19 1.89227 -0.00028 0.00184 -0.00374 -0.00157 1.89069 A20 1.97426 0.00200 -0.00101 0.01851 0.01733 1.99159 A21 1.90793 -0.00061 -0.00110 -0.00733 -0.00844 1.89949 A22 1.97754 -0.00155 -0.00366 -0.00562 -0.00938 1.96816 A23 1.87796 -0.00005 0.00191 -0.00680 -0.00503 1.87293 A24 1.83003 0.00042 0.00215 0.00372 0.00589 1.83591 A25 1.91696 0.00027 0.00249 0.00765 0.01022 1.92718 A26 1.85789 -0.00011 -0.00297 0.00763 0.00463 1.86252 A27 1.89285 0.00021 0.00019 -0.00046 -0.00023 1.89262 A28 1.94409 0.00046 -0.00024 -0.00285 -0.00315 1.94094 A29 1.91885 -0.00070 0.00013 -0.00594 -0.00589 1.91296 A30 1.93164 -0.00010 0.00033 -0.00539 -0.00507 1.92657 A31 1.94913 0.00051 -0.00120 -0.00045 -0.00158 1.94755 A32 1.96240 -0.00007 -0.00143 0.00548 0.00401 1.96642 A33 1.89994 -0.00005 0.00022 0.00034 0.00053 1.90047 A34 1.97112 -0.00063 0.00008 -0.00382 -0.00375 1.96737 A35 1.81247 0.00011 0.00077 -0.00080 -0.00003 1.81244 A36 1.85888 0.00015 0.00191 -0.00118 0.00075 1.85963 A37 2.04536 0.00021 -0.00102 -0.00326 -0.00411 2.04125 A38 1.92094 0.00052 0.00154 0.00435 0.00595 1.92689 A39 1.90782 -0.00021 -0.00022 0.00014 -0.00010 1.90772 A40 1.93428 -0.00047 -0.00205 -0.00378 -0.00583 1.92845 A41 1.87241 -0.00043 0.00029 0.00072 0.00092 1.87333 A42 1.90477 0.00022 -0.00068 -0.00109 -0.00172 1.90305 A43 1.92263 0.00038 0.00121 -0.00017 0.00104 1.92368 A44 1.85535 0.00096 0.00188 0.00270 0.00459 1.85993 A45 1.86848 0.00067 0.00121 0.00489 0.00610 1.87458 A46 1.97210 -0.00044 -0.00038 -0.00540 -0.00579 1.96631 A47 1.91844 0.00033 -0.00033 0.00112 0.00078 1.91922 A48 1.89766 -0.00008 -0.00086 0.00333 0.00247 1.90013 A49 1.90237 -0.00036 0.00187 -0.00158 0.00028 1.90265 A50 1.90346 -0.00012 -0.00138 -0.00213 -0.00352 1.89994 A51 2.11465 0.00042 0.00246 0.00834 0.01080 2.12546 A52 2.04883 -0.00168 -0.00352 -0.00531 -0.00886 2.03996 A53 1.77358 0.00065 -0.00130 0.00861 0.00735 1.78092 A54 1.77952 0.00106 -0.00179 0.01127 0.00951 1.78903 A55 1.99502 0.00142 0.00322 -0.00103 0.00226 1.99728 A56 1.99530 0.00119 0.00290 -0.00155 0.00143 1.99673 A57 1.84179 -0.00292 -0.00037 -0.01077 -0.01109 1.83070 A58 1.89844 0.00054 0.00933 -0.00459 0.00474 1.90318 A59 1.90104 0.00028 0.00844 -0.00435 0.00410 1.90514 A60 1.89691 0.00058 0.00048 0.00142 0.00190 1.89881 A61 1.88616 -0.00092 -0.00350 0.00072 -0.00278 1.88338 D1 0.96272 -0.00029 0.00763 -0.02458 -0.01693 0.94579 D2 -2.15023 -0.00011 -0.00546 0.01120 0.00571 -2.14452 D3 -1.07748 -0.00002 0.00858 -0.02438 -0.01577 -1.09325 D4 2.09276 0.00016 -0.00451 0.01140 0.00687 2.09963 D5 3.08183 -0.00008 0.00811 -0.02398 -0.01585 3.06598 D6 -0.03112 0.00009 -0.00498 0.01180 0.00680 -0.02432 D7 -3.06644 -0.00130 -0.00511 -0.05817 -0.06342 -3.12986 D8 -0.15896 0.00090 0.01357 0.01742 0.03105 -0.12791 D9 0.10407 -0.00110 -0.01834 -0.02188 -0.04028 0.06380 D10 3.01155 0.00111 0.00035 0.05372 0.05420 3.06575 D11 1.32125 0.00288 0.05372 0.05519 0.10885 1.43010 D12 -2.80753 0.00192 0.05370 0.03531 0.08901 -2.71852 D13 -0.77283 0.00159 0.05697 0.02894 0.08592 -0.68691 D14 -1.58729 0.00080 0.03530 -0.02053 0.01475 -1.57254 D15 0.56711 -0.00016 0.03528 -0.04041 -0.00508 0.56203 D16 2.60181 -0.00049 0.03855 -0.04678 -0.00817 2.59363 D17 -3.04860 -0.00115 -0.01086 -0.01599 -0.02693 -3.07553 D18 -0.83987 -0.00193 -0.01498 -0.01273 -0.02774 -0.86761 D19 1.19207 -0.00060 -0.01362 -0.00171 -0.01546 1.17661 D20 1.04880 -0.00022 -0.01042 0.00758 -0.00286 1.04594 D21 -3.02565 -0.00101 -0.01454 0.01083 -0.00368 -3.02933 D22 -0.99372 0.00033 -0.01318 0.02186 0.00861 -0.98511 D23 -0.95977 -0.00036 -0.01701 0.00937 -0.00762 -0.96739 D24 1.24896 -0.00115 -0.02112 0.01263 -0.00843 1.24053 D25 -3.00229 0.00019 -0.01976 0.02365 0.00385 -2.99844 D26 3.06393 -0.00109 0.00915 -0.01993 -0.01095 3.05298 D27 1.01169 -0.00075 0.00802 -0.02344 -0.01551 0.99618 D28 -1.11061 -0.00077 0.00796 -0.02087 -0.01300 -1.12362 D29 -1.01969 -0.00028 0.00601 -0.02092 -0.01495 -1.03464 D30 -3.07193 0.00006 0.00488 -0.02443 -0.01952 -3.09145 D31 1.08895 0.00004 0.00482 -0.02187 -0.01700 1.07194 D32 1.01266 -0.00017 0.01058 -0.01743 -0.00694 1.00572 D33 -1.03958 0.00017 0.00945 -0.02093 -0.01150 -1.05108 D34 3.12130 0.00015 0.00939 -0.01837 -0.00899 3.11231 D35 -0.98269 0.00003 0.00557 0.00075 0.00619 -0.97650 D36 1.12413 0.00066 0.00484 0.00613 0.01097 1.13510 D37 -3.08007 0.00059 0.00375 0.00371 0.00741 -3.07266 D38 3.09366 -0.00124 0.00816 -0.01650 -0.00843 3.08523 D39 -1.08270 -0.00061 0.00744 -0.01111 -0.00365 -1.08635 D40 0.99628 -0.00068 0.00635 -0.01354 -0.00721 0.98908 D41 1.07898 -0.00087 0.00645 -0.01365 -0.00732 1.07166 D42 -3.09739 -0.00023 0.00572 -0.00827 -0.00254 -3.09992 D43 -1.01840 -0.00030 0.00463 -0.01069 -0.00610 -1.02449 D44 -0.66300 0.00086 -0.04877 0.14973 0.10099 -0.56201 D45 1.49970 0.00085 -0.04990 0.15507 0.10523 1.60493 D46 -2.74051 0.00024 -0.04823 0.14626 0.09794 -2.64257 D47 0.89743 -0.00035 0.00147 -0.01261 -0.01112 0.88631 D48 -1.33938 0.00015 0.00352 -0.01156 -0.00801 -1.34739 D49 2.88840 0.00003 0.00187 -0.01362 -0.01172 2.87668 D50 -1.15650 -0.00067 0.00373 -0.02513 -0.02141 -1.17790 D51 2.88988 -0.00017 0.00578 -0.02408 -0.01830 2.87158 D52 0.83447 -0.00029 0.00413 -0.02614 -0.02200 0.81247 D53 2.97894 -0.00036 0.00339 -0.01210 -0.00876 2.97019 D54 0.74214 0.00013 0.00544 -0.01106 -0.00565 0.73649 D55 -1.31327 0.00002 0.00379 -0.01312 -0.00935 -1.32262 D56 3.13127 -0.00028 -0.01243 0.00069 -0.01177 3.11950 D57 -1.06262 0.00024 -0.01138 0.01309 0.00174 -1.06089 D58 1.07779 -0.00041 -0.01115 -0.00033 -0.01147 1.06632 D59 -0.92023 0.00041 -0.00472 0.01079 0.00607 -0.91416 D60 1.31191 0.00022 -0.00762 0.01472 0.00711 1.31902 D61 -2.96477 0.00017 -0.00484 0.01107 0.00622 -2.95855 D62 -3.03421 0.00003 -0.01246 0.02415 0.01170 -3.02252 D63 1.16033 -0.00005 -0.01197 0.02000 0.00805 1.16839 D64 -0.97033 0.00017 -0.00970 0.02568 0.01600 -0.95433 D65 1.02379 -0.00007 -0.00967 0.02334 0.01364 1.03742 D66 -1.06486 -0.00016 -0.00918 0.01920 0.00999 -1.05486 D67 3.08767 0.00007 -0.00691 0.02488 0.01794 3.10561 D68 -0.95465 0.00003 -0.01180 0.02693 0.01512 -0.93953 D69 -3.04329 -0.00005 -0.01131 0.02278 0.01148 -3.03181 D70 1.10923 0.00017 -0.00904 0.02846 0.01943 1.12866 D71 0.98386 0.00035 0.00164 0.01296 0.01461 0.99847 D72 3.05793 0.00013 0.00241 0.01597 0.01836 3.07629 D73 -1.14241 0.00046 0.00365 0.01557 0.01918 -1.12323 D74 2.92269 0.00043 0.01201 0.00795 0.01997 2.94265 D75 0.84018 0.00017 0.01012 0.00225 0.01237 0.85255 D76 -1.23116 -0.00006 0.01009 0.00323 0.01331 -1.21785 D77 -3.08971 0.00038 -0.03537 0.06777 0.03238 -3.05733 D78 -0.95389 0.00021 -0.03562 0.06610 0.03049 -0.92340 D79 1.11916 -0.00019 -0.03671 0.06455 0.02785 1.14700 D80 -3.12742 -0.00003 -0.00928 0.01487 0.00560 -3.12182 D81 0.96648 -0.00131 -0.01029 0.01276 0.00250 0.96898 D82 -0.93311 0.00129 -0.00907 0.01841 0.00930 -0.92380 D83 2.58379 -0.00069 0.06667 -0.12082 -0.05410 2.52969 D84 0.35921 0.00009 0.07014 -0.11979 -0.04971 0.30950 D85 -1.84826 -0.00018 0.06420 -0.10882 -0.04462 -1.89288 D86 -2.53508 0.00061 -0.06838 0.12475 0.05632 -2.47876 D87 -0.30599 0.00001 -0.07239 0.12539 0.05305 -0.25294 D88 1.90131 0.00041 -0.06627 0.11473 0.04847 1.94978 Item Value Threshold Converged? Maximum Force 0.013246 0.002500 NO RMS Force 0.001715 0.001667 NO Maximum Displacement 0.344172 0.010000 NO RMS Displacement 0.068478 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514696 0.000000 3 O 2.397744 1.231257 0.000000 4 N 2.439836 1.362214 2.276875 0.000000 5 C 3.814133 2.466302 2.813192 1.451299 0.000000 6 C 4.604165 3.286368 3.423336 2.520503 1.550793 7 C 6.017011 4.601568 4.508829 3.829208 2.505452 8 C 6.690397 5.344304 5.467729 4.287202 2.910211 9 O 6.112779 4.837290 5.088753 3.699864 2.425673 10 C 4.846132 3.715784 4.231804 2.456510 1.530748 11 O 4.848246 3.919633 4.494263 2.816466 2.388569 12 C 7.329699 6.144929 6.470556 4.966576 3.814343 13 O 8.299184 7.162008 7.549676 5.900373 4.775699 14 P 9.316122 8.323182 8.841288 7.014869 6.063129 15 O 10.409856 9.436277 9.965364 8.103724 7.153848 16 O 8.505357 7.721847 8.427813 6.397492 5.742068 17 O 10.001860 8.965332 9.387197 7.741796 6.742978 18 O 6.158331 4.652563 4.219132 4.175571 2.873784 19 O 4.353305 3.126023 2.981802 2.931622 2.482344 20 H 1.094010 2.135159 2.681447 3.164570 4.453796 21 H 1.094351 2.135721 2.732493 3.149718 4.436254 22 H 1.094890 2.199065 3.310322 2.563045 4.014023 23 H 2.558792 2.047969 3.161220 1.007754 2.123208 24 H 4.084643 2.627585 2.550567 2.069421 1.093278 25 H 4.857978 3.766593 4.169823 2.833475 2.172157 26 H 6.715440 5.357345 5.230937 4.656354 3.459889 27 H 7.610432 6.209962 6.194612 5.227219 3.800494 28 H 5.048598 4.119683 4.833868 2.762609 2.180708 29 H 5.771245 4.886993 5.456049 3.746916 3.216461 30 H 6.730358 5.695012 6.194597 4.470711 3.568544 31 H 7.976442 6.768478 6.992694 5.691071 4.532105 32 H 9.098124 8.413020 9.187134 7.078173 6.521258 33 H 10.944933 9.921338 10.348306 8.685941 7.687828 34 H 7.113489 5.603640 5.133907 5.097774 3.744911 35 H 3.966179 2.654271 2.189879 2.796589 2.472668 6 7 8 9 10 6 C 0.000000 7 C 1.539679 0.000000 8 C 2.535047 1.547151 0.000000 9 O 2.868173 2.459467 1.425615 0.000000 10 C 2.493575 2.901225 2.427610 1.422238 0.000000 11 O 3.728831 4.152141 3.597634 2.270470 1.396105 12 C 3.213047 2.561277 1.530251 2.461572 3.129028 13 O 4.499137 3.794547 2.398798 2.846714 3.702690 14 P 5.736948 5.198172 3.922687 4.317379 4.937850 15 O 7.011621 6.401865 4.990333 5.164328 5.870973 16 O 5.501718 5.411138 4.335280 4.520518 4.655754 17 O 6.047091 5.384143 4.407576 5.225680 5.895522 18 O 2.375546 1.419625 2.449101 2.974674 3.504366 19 O 1.405732 2.453950 3.797086 4.212050 3.772392 20 H 5.408772 6.722178 7.363745 6.662806 5.436231 21 H 4.913157 6.371777 7.217952 6.820464 5.601019 22 H 4.861395 6.307747 6.784501 6.131057 4.760726 23 H 3.060245 4.393857 4.635171 3.993195 2.609613 24 H 2.167913 2.683288 3.179772 2.616296 2.119359 25 H 1.100613 2.142527 2.746141 3.170646 2.681731 26 H 2.157754 1.101233 2.179386 3.391565 3.868670 27 H 3.464092 2.166878 1.096806 1.995926 3.292120 28 H 2.745740 3.307044 2.731628 2.067767 1.107125 29 H 4.394811 4.591230 3.719325 2.333312 1.915438 30 H 3.001116 2.901452 2.196764 2.774601 2.919975 31 H 3.602169 2.766004 2.164681 3.394274 4.097131 32 H 6.388793 6.349593 5.230016 5.285137 5.359424 33 H 7.010782 6.305607 5.293757 6.076215 6.788441 34 H 3.233217 1.960234 2.623440 3.303869 4.135259 35 H 1.942422 2.875156 4.211537 4.416813 3.937273 11 12 13 14 15 11 O 0.000000 12 C 4.343461 0.000000 13 O 4.601531 1.445437 0.000000 14 P 5.747722 2.651161 1.587979 0.000000 15 O 6.429731 3.944623 2.609457 1.473604 0.000000 16 O 5.434142 3.011850 2.503353 1.632139 2.612522 17 O 6.924318 2.998039 2.510384 1.630667 2.610792 18 O 4.454840 3.791107 4.820351 6.333064 7.399914 19 O 4.859792 4.442052 5.804984 6.990064 8.318771 20 H 5.203894 8.130118 9.033616 10.108750 11.132133 21 H 5.784850 7.788203 8.870042 9.852056 11.029777 22 H 4.685983 7.246663 8.115204 8.990423 10.038451 23 H 2.870757 5.046521 5.878446 6.809941 7.872456 24 H 2.601845 4.395289 5.278953 6.697740 7.700098 25 H 3.993374 2.859163 4.173521 5.179769 6.532260 26 H 5.182111 2.679846 4.005827 5.247861 6.531706 27 H 4.253148 2.121501 2.543985 4.094535 4.963489 28 H 2.059903 2.850494 3.395508 4.359767 5.371316 29 H 0.972428 4.317713 4.261526 5.311928 5.805225 30 H 4.160293 1.093191 2.075195 2.855308 4.233432 31 H 5.369910 1.095300 2.078600 2.950786 4.283016 32 H 5.975349 3.954357 3.281195 2.151664 2.615177 33 H 7.755755 3.931796 3.274676 2.151616 2.607515 34 H 5.038822 3.940526 4.813443 6.334966 7.309241 35 H 4.818168 5.094690 6.384524 7.667495 8.931913 16 17 18 19 20 16 O 0.000000 17 O 2.586675 0.000000 18 O 6.681452 6.573686 0.000000 19 O 6.704549 7.110231 2.845551 0.000000 20 H 9.350410 10.874377 6.680594 5.166741 0.000000 21 H 9.007129 10.392562 6.537966 4.373912 1.764646 22 H 8.035333 9.754785 6.642106 4.831558 1.779334 23 H 5.987465 7.609375 4.958485 3.584357 3.364600 24 H 6.572379 7.386155 2.473897 2.829031 4.504237 25 H 4.732048 5.430958 3.314407 1.999553 5.783712 26 H 5.529310 5.093003 2.077770 2.682914 7.492181 27 H 4.870865 4.503218 2.602967 4.598246 8.212730 28 H 3.784560 5.329683 4.234375 4.027127 5.771492 29 H 5.097607 6.632447 4.951490 5.631821 6.112312 30 H 2.579261 3.279960 4.249506 4.204875 7.599044 31 H 3.487353 2.670791 3.989915 4.606413 8.820688 32 H 0.967234 3.135817 7.597839 7.592834 9.921863 33 H 3.161293 0.967135 7.452514 8.066741 11.814486 34 H 6.912083 6.493039 0.969656 3.724595 7.605577 35 H 7.422181 7.893594 2.809196 0.976183 4.630035 21 22 23 24 25 21 H 0.000000 22 H 1.781325 0.000000 23 H 3.280842 2.240239 0.000000 24 H 4.742325 4.486736 2.929540 0.000000 25 H 5.110257 4.905309 3.020828 3.065560 0.000000 26 H 6.928303 7.010890 5.161093 3.713747 2.441975 27 H 8.155648 7.761562 5.641331 3.825047 3.785335 28 H 5.730629 4.765069 2.543836 3.052557 2.465864 29 H 6.715248 5.527870 3.694527 3.422124 4.559293 30 H 7.155575 6.536754 4.377110 4.375691 2.328005 31 H 8.319580 7.957387 5.826932 5.069478 3.225926 32 H 9.626039 8.540280 6.578408 7.358522 5.604523 33 H 11.341468 10.671553 8.530004 8.313389 6.395910 34 H 7.503183 7.589487 5.851015 3.310161 4.062333 35 H 4.023886 4.624344 3.634199 2.483153 2.775045 26 27 28 29 30 26 H 0.000000 27 H 2.604790 0.000000 28 H 4.072496 3.708157 0.000000 29 H 5.579742 4.236085 2.346431 0.000000 30 H 3.058195 3.058841 2.303405 4.223031 0.000000 31 H 2.432951 2.480395 3.837462 5.391109 1.780112 32 H 6.494813 5.727196 4.458316 5.548850 3.522358 33 H 5.987870 5.286264 6.218091 7.394123 4.231698 34 H 2.338360 2.364141 4.855282 5.397513 4.608272 35 H 3.295587 4.926043 4.399694 5.661962 4.929349 31 32 33 34 35 31 H 0.000000 32 H 4.428775 0.000000 33 H 3.583166 3.471158 0.000000 34 H 4.009693 7.825971 7.307916 0.000000 35 H 5.344031 8.295860 8.851209 3.726956 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.151215 -1.878643 -0.984849 2 6 0 4.292584 -0.790061 -0.374893 3 8 0 4.787400 0.258207 0.040180 4 7 0 2.964850 -1.072739 -0.261572 5 6 0 2.011796 -0.126751 0.288939 6 6 0 1.520791 0.940893 -0.722994 7 6 0 0.597552 1.923831 0.020023 8 6 0 -0.564248 1.162796 0.701729 9 8 0 -0.087724 0.072767 1.487313 10 6 0 0.783985 -0.850771 0.847029 11 8 0 1.191612 -1.774831 1.810908 12 6 0 -1.656454 0.746554 -0.285943 13 8 0 -2.748957 0.196392 0.484153 14 15 0 -4.021993 -0.448228 -0.212643 15 8 0 -5.083593 -0.953397 0.675793 16 8 0 -3.346972 -1.583519 -1.171465 17 8 0 -4.501135 0.730586 -1.232395 18 8 0 1.402458 2.596145 0.976817 19 8 0 2.554657 1.588087 -1.421811 20 1 0 5.943972 -2.140013 -0.277688 21 1 0 5.631198 -1.486001 -1.886543 22 1 0 4.597422 -2.786794 -1.244387 23 1 0 2.610918 -1.918285 -0.680325 24 1 0 2.486633 0.378067 1.134483 25 1 0 0.915837 0.444935 -1.497206 26 1 0 0.191341 2.640398 -0.710892 27 1 0 -1.041343 1.825338 1.434124 28 1 0 0.233538 -1.363087 0.034462 29 1 0 0.385968 -2.075559 2.264907 30 1 0 -1.313406 -0.006174 -1.000635 31 1 0 -2.014524 1.621979 -0.838302 32 1 0 -3.931762 -2.353021 -1.209277 33 1 0 -5.467632 0.759566 -1.252265 34 1 0 0.853018 3.239656 1.450358 35 1 0 3.329468 1.641009 -0.830372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6873779 0.1543801 0.1444790 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1799.5991187613 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65208799 A.U. after 13 cycles Convg = 0.3405D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005960083 RMS 0.001361800 Step number 11 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.44D-01 RLast= 3.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00216 0.00253 0.00546 0.00743 0.01135 Eigenvalues --- 0.01309 0.01348 0.01460 0.01702 0.01941 Eigenvalues --- 0.02087 0.02765 0.02809 0.02839 0.03020 Eigenvalues --- 0.03782 0.04153 0.04522 0.04738 0.04915 Eigenvalues --- 0.05216 0.05328 0.05367 0.05499 0.05606 Eigenvalues --- 0.05670 0.06068 0.06328 0.06473 0.06754 Eigenvalues --- 0.06959 0.07211 0.07401 0.08031 0.09286 Eigenvalues --- 0.10481 0.11616 0.12405 0.13738 0.14316 Eigenvalues --- 0.14471 0.14609 0.15090 0.15827 0.15960 Eigenvalues --- 0.16000 0.16000 0.16004 0.16022 0.16049 Eigenvalues --- 0.16184 0.16604 0.17088 0.17278 0.18631 Eigenvalues --- 0.19710 0.20321 0.20884 0.21955 0.22097 Eigenvalues --- 0.23188 0.24468 0.25239 0.25525 0.25703 Eigenvalues --- 0.26668 0.27209 0.27418 0.32326 0.34164 Eigenvalues --- 0.34209 0.34284 0.34300 0.34322 0.34379 Eigenvalues --- 0.34448 0.34554 0.34644 0.34676 0.37958 Eigenvalues --- 0.38462 0.38963 0.41330 0.41361 0.41731 Eigenvalues --- 0.46321 0.47721 0.50937 0.51325 0.51530 Eigenvalues --- 0.61926 0.62357 0.70001 0.76902 0.80077 Eigenvalues --- 0.94152 0.94600 0.99487 1.032071000.00000 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 Cosine: 0.947 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.74328 0.25672 Cosine: 0.947 > 0.500 Length: 1.055 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.06337257 RMS(Int)= 0.00094573 Iteration 2 RMS(Cart)= 0.00181187 RMS(Int)= 0.00006475 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00006475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006475 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86236 0.00246 0.00117 0.00061 0.00177 2.86413 R2 2.06738 -0.00013 -0.00013 0.00043 0.00030 2.06768 R3 2.06802 0.00020 0.00001 0.00011 0.00012 2.06814 R4 2.06904 -0.00012 0.00021 -0.00095 -0.00074 2.06830 R5 2.32674 -0.00109 -0.00135 0.00407 0.00271 2.32945 R6 2.57421 0.00018 0.00157 -0.00537 -0.00380 2.57041 R7 2.74256 -0.00135 -0.00163 0.00450 0.00288 2.74544 R8 1.90438 0.00229 0.00004 0.00263 0.00268 1.90705 R9 2.93057 -0.00557 -0.00142 -0.00604 -0.00752 2.92306 R10 2.89269 0.00122 -0.00113 0.00861 0.00748 2.90017 R11 2.06600 -0.00024 0.00007 -0.00060 -0.00052 2.06547 R12 2.90957 -0.00024 -0.00100 0.00363 0.00267 2.91224 R13 2.65645 0.00077 0.00007 0.00055 0.00061 2.65706 R14 2.07986 0.00028 -0.00068 0.00321 0.00253 2.08239 R15 2.92369 -0.00015 0.00047 -0.00495 -0.00448 2.91921 R16 2.68270 0.00008 0.00026 -0.00090 -0.00064 2.68206 R17 2.08103 0.00026 -0.00003 0.00090 0.00087 2.08190 R18 2.69402 0.00088 0.00050 -0.00215 -0.00161 2.69241 R19 2.89175 0.00018 0.00012 -0.00036 -0.00024 2.89151 R20 2.07266 0.00001 -0.00003 0.00011 0.00007 2.07274 R21 2.68764 -0.00022 0.00107 -0.00504 -0.00401 2.68363 R22 2.63826 -0.00232 0.00056 -0.00548 -0.00491 2.63334 R23 2.09216 0.00068 -0.00042 0.00286 0.00244 2.09461 R24 1.83762 -0.00044 0.00020 -0.00133 -0.00113 1.83649 R25 2.73148 -0.00057 0.00384 -0.01325 -0.00941 2.72207 R26 2.06583 0.00010 -0.00013 0.00072 0.00059 2.06642 R27 2.06982 -0.00003 -0.00035 0.00110 0.00075 2.07057 R28 3.00085 0.00341 0.00417 -0.01088 -0.00671 2.99413 R29 2.78471 0.00134 -0.00014 0.00162 0.00148 2.78619 R30 3.08430 -0.00461 0.00740 -0.02776 -0.02036 3.06393 R31 3.08151 -0.00447 0.00739 -0.02767 -0.02029 3.06123 R32 1.82781 0.00399 0.00087 0.00099 0.00186 1.82967 R33 1.82762 0.00412 0.00082 0.00127 0.00209 1.82971 R34 1.83238 -0.00042 0.00010 -0.00110 -0.00100 1.83138 R35 1.84472 -0.00019 -0.00163 0.00586 0.00423 1.84895 A1 1.89882 -0.00076 -0.00039 -0.00059 -0.00098 1.89784 A2 1.89924 0.00040 0.00036 -0.00163 -0.00128 1.89796 A3 1.98760 0.00012 0.00063 -0.00112 -0.00049 1.98711 A4 1.87600 -0.00008 0.00027 -0.00217 -0.00191 1.87410 A5 1.89819 0.00041 -0.00033 0.00273 0.00240 1.90060 A6 1.90088 -0.00010 -0.00055 0.00269 0.00214 1.90303 A7 2.11743 0.00258 0.00130 0.00327 0.00442 2.12185 A8 2.02293 0.00117 -0.00020 0.00486 0.00450 2.02743 A9 2.14163 -0.00364 -0.00089 -0.00681 -0.00786 2.13378 A10 2.13692 -0.00596 -0.00487 -0.00193 -0.00707 2.12985 A11 2.07358 0.00237 0.00038 0.00412 0.00424 2.07781 A12 2.06450 0.00355 0.00060 0.00839 0.00873 2.07323 A13 1.99232 -0.00360 -0.00356 -0.01205 -0.01547 1.97685 A14 1.93556 0.00247 0.00495 -0.00952 -0.00450 1.93106 A15 1.88507 0.00029 -0.00072 -0.00325 -0.00405 1.88102 A16 1.88554 0.00117 0.00295 0.00964 0.01239 1.89792 A17 1.90106 -0.00039 -0.00246 -0.00238 -0.00510 1.89596 A18 1.85959 0.00025 -0.00126 0.01985 0.01862 1.87822 A19 1.89069 0.00039 0.00040 0.00305 0.00319 1.89388 A20 1.99159 -0.00236 -0.00445 -0.00657 -0.01102 1.98057 A21 1.89949 -0.00008 0.00217 -0.00552 -0.00334 1.89615 A22 1.96816 0.00050 0.00241 -0.01786 -0.01550 1.95265 A23 1.87293 0.00018 0.00129 0.00589 0.00730 1.88023 A24 1.83591 0.00150 -0.00151 0.02245 0.02099 1.85690 A25 1.92718 0.00010 -0.00262 0.01011 0.00747 1.93464 A26 1.86252 -0.00051 -0.00119 -0.00241 -0.00355 1.85897 A27 1.89262 -0.00017 0.00006 -0.00140 -0.00136 1.89126 A28 1.94094 -0.00018 0.00081 -0.00505 -0.00425 1.93669 A29 1.91296 0.00046 0.00151 -0.00257 -0.00100 1.91196 A30 1.92657 0.00026 0.00130 0.00151 0.00281 1.92938 A31 1.94755 -0.00034 0.00041 -0.00417 -0.00382 1.94373 A32 1.96642 0.00013 -0.00103 0.00461 0.00357 1.96998 A33 1.90047 -0.00025 -0.00014 -0.00277 -0.00288 1.89759 A34 1.96737 0.00039 0.00096 -0.00091 0.00011 1.96748 A35 1.81244 -0.00007 0.00001 0.00032 0.00031 1.81276 A36 1.85963 0.00013 -0.00019 0.00278 0.00258 1.86221 A37 2.04125 -0.00070 0.00105 -0.00630 -0.00543 2.03582 A38 1.92689 -0.00034 -0.00153 0.01111 0.00948 1.93637 A39 1.90772 0.00014 0.00003 -0.00095 -0.00095 1.90676 A40 1.92845 -0.00064 0.00150 -0.01257 -0.01103 1.91742 A41 1.87333 0.00068 -0.00024 0.00328 0.00311 1.87644 A42 1.90305 -0.00011 0.00044 -0.00310 -0.00266 1.90039 A43 1.92368 0.00030 -0.00027 0.00280 0.00250 1.92617 A44 1.85993 0.00020 -0.00118 0.00514 0.00397 1.86390 A45 1.87458 -0.00010 -0.00156 0.00464 0.00307 1.87765 A46 1.96631 -0.00012 0.00149 -0.00654 -0.00506 1.96125 A47 1.91922 0.00028 -0.00020 0.00278 0.00257 1.92179 A48 1.90013 0.00015 -0.00064 0.00318 0.00255 1.90268 A49 1.90265 -0.00001 -0.00007 0.00092 0.00084 1.90350 A50 1.89994 -0.00019 0.00090 -0.00464 -0.00374 1.89620 A51 2.12546 0.00028 -0.00277 0.00975 0.00697 2.13243 A52 2.03996 -0.00114 0.00228 -0.01217 -0.00990 2.03007 A53 1.78092 0.00013 -0.00189 0.00675 0.00488 1.78580 A54 1.78903 0.00017 -0.00244 0.00875 0.00632 1.79535 A55 1.99728 0.00105 -0.00058 0.00656 0.00599 2.00328 A56 1.99673 0.00097 -0.00037 0.00550 0.00514 2.00187 A57 1.83070 -0.00138 0.00285 -0.01584 -0.01299 1.81771 A58 1.90318 0.00082 -0.00122 0.00588 0.00466 1.90785 A59 1.90514 0.00067 -0.00105 0.00490 0.00385 1.90898 A60 1.89881 0.00002 -0.00049 0.00153 0.00105 1.89986 A61 1.88338 -0.00041 0.00071 -0.00435 -0.00363 1.87975 D1 0.94579 0.00100 0.00435 0.00720 0.01160 0.95739 D2 -2.14452 -0.00118 -0.00147 -0.02078 -0.02229 -2.16681 D3 -1.09325 0.00129 0.00405 0.01103 0.01512 -1.07813 D4 2.09963 -0.00089 -0.00176 -0.01695 -0.01877 2.08086 D5 3.06598 0.00105 0.00407 0.00952 0.01363 3.07962 D6 -0.02432 -0.00113 -0.00174 -0.01846 -0.02025 -0.04458 D7 -3.12986 -0.00043 0.01628 -0.07128 -0.05502 3.09830 D8 -0.12791 -0.00046 -0.00797 0.01907 0.01098 -0.11693 D9 0.06380 -0.00284 0.01034 -0.10002 -0.08956 -0.02576 D10 3.06575 -0.00287 -0.01391 -0.00967 -0.02356 3.04219 D11 1.43010 -0.00270 -0.02794 0.01582 -0.01208 1.41802 D12 -2.71852 -0.00189 -0.02285 0.01234 -0.01049 -2.72901 D13 -0.68691 -0.00005 -0.02206 0.02908 0.00706 -0.67984 D14 -1.57254 -0.00258 -0.00379 -0.07375 -0.07757 -1.65011 D15 0.56203 -0.00178 0.00131 -0.07724 -0.07598 0.48604 D16 2.59363 0.00006 0.00210 -0.06050 -0.05843 2.53520 D17 -3.07553 0.00135 0.00691 -0.05059 -0.04369 -3.11922 D18 -0.86761 0.00058 0.00712 -0.07668 -0.06958 -0.93719 D19 1.17661 0.00096 0.00397 -0.05626 -0.05229 1.12432 D20 1.04594 -0.00025 0.00073 -0.03721 -0.03646 1.00948 D21 -3.02933 -0.00102 0.00094 -0.06329 -0.06235 -3.09167 D22 -0.98511 -0.00063 -0.00221 -0.04288 -0.04505 -1.03016 D23 -0.96739 -0.00097 0.00196 -0.06452 -0.06249 -1.02988 D24 1.24053 -0.00173 0.00217 -0.09061 -0.08838 1.15215 D25 -2.99844 -0.00135 -0.00099 -0.07019 -0.07109 -3.06953 D26 3.05298 0.00214 0.00281 0.03671 0.03962 3.09261 D27 0.99618 0.00143 0.00398 0.02671 0.03073 1.02691 D28 -1.12362 0.00137 0.00334 0.03188 0.03523 -1.08839 D29 -1.03464 0.00008 0.00384 0.02181 0.02568 -1.00896 D30 -3.09145 -0.00063 0.00501 0.01180 0.01679 -3.07466 D31 1.07194 -0.00069 0.00437 0.01698 0.02129 1.09323 D32 1.00572 0.00034 0.00178 0.03408 0.03600 1.04172 D33 -1.05108 -0.00038 0.00295 0.02408 0.02711 -1.02398 D34 3.11231 -0.00043 0.00231 0.02925 0.03161 -3.13927 D35 -0.97650 -0.00009 -0.00159 0.01438 0.01289 -0.96361 D36 1.13510 -0.00056 -0.00282 0.01259 0.00982 1.14492 D37 -3.07266 -0.00061 -0.00190 0.01232 0.01047 -3.06218 D38 3.08523 0.00232 0.00216 0.03376 0.03596 3.12119 D39 -1.08635 0.00185 0.00094 0.03196 0.03288 -1.05347 D40 0.98908 0.00180 0.00185 0.03169 0.03354 1.02262 D41 1.07166 0.00012 0.00188 0.01263 0.01458 1.08624 D42 -3.09992 -0.00035 0.00065 0.01084 0.01150 -3.08842 D43 -1.02449 -0.00040 0.00157 0.01056 0.01216 -1.01234 D44 -0.56201 -0.00019 -0.02593 0.07812 0.05210 -0.50991 D45 1.60493 -0.00115 -0.02701 0.06221 0.03526 1.64018 D46 -2.64257 0.00023 -0.02514 0.07368 0.04857 -2.59400 D47 0.88631 0.00012 0.00286 0.01083 0.01371 0.90002 D48 -1.34739 -0.00023 0.00206 0.01175 0.01382 -1.33357 D49 2.87668 -0.00030 0.00301 0.00730 0.01032 2.88700 D50 -1.17790 0.00080 0.00550 0.01054 0.01606 -1.16185 D51 2.87158 0.00044 0.00470 0.01145 0.01616 2.88775 D52 0.81247 0.00038 0.00565 0.00700 0.01267 0.82514 D53 2.97019 0.00027 0.00225 0.01376 0.01603 2.98622 D54 0.73649 -0.00008 0.00145 0.01467 0.01614 0.75263 D55 -1.32262 -0.00015 0.00240 0.01022 0.01264 -1.30998 D56 3.11950 -0.00014 0.00302 -0.01474 -0.01172 3.10778 D57 -1.06089 -0.00044 -0.00045 -0.00684 -0.00730 -1.06819 D58 1.06632 0.00021 0.00295 -0.01249 -0.00954 1.05678 D59 -0.91416 -0.00033 -0.00156 -0.01389 -0.01537 -0.92953 D60 1.31902 -0.00012 -0.00182 -0.01185 -0.01362 1.30540 D61 -2.95855 0.00017 -0.00160 -0.00880 -0.01033 -2.96888 D62 -3.02252 -0.00000 -0.00300 -0.00939 -0.01242 -3.03493 D63 1.16839 -0.00005 -0.00207 -0.01247 -0.01456 1.15383 D64 -0.95433 0.00008 -0.00411 -0.00403 -0.00816 -0.96249 D65 1.03742 0.00003 -0.00350 -0.00679 -0.01028 1.02715 D66 -1.05486 -0.00002 -0.00257 -0.00987 -0.01242 -1.06728 D67 3.10561 0.00011 -0.00461 -0.00143 -0.00602 3.09959 D68 -0.93953 -0.00016 -0.00388 -0.00834 -0.01222 -0.95175 D69 -3.03181 -0.00021 -0.00295 -0.01142 -0.01436 -3.04617 D70 1.12866 -0.00008 -0.00499 -0.00299 -0.00796 1.12069 D71 0.99847 -0.00071 -0.00375 -0.00062 -0.00435 0.99412 D72 3.07629 -0.00032 -0.00471 0.00645 0.00180 3.07809 D73 -1.12323 0.00036 -0.00492 0.00995 0.00508 -1.11814 D74 2.94265 0.00026 -0.00513 0.02429 0.01913 2.96179 D75 0.85255 0.00018 -0.00318 0.00961 0.00647 0.85901 D76 -1.21785 -0.00025 -0.00342 0.00985 0.00642 -1.21143 D77 -3.05733 0.00023 -0.00831 0.04019 0.03188 -3.02546 D78 -0.92340 0.00011 -0.00783 0.03694 0.02912 -0.89428 D79 1.14700 -0.00004 -0.00715 0.03373 0.02658 1.17358 D80 -3.12182 -0.00002 -0.00144 0.00616 0.00473 -3.11709 D81 0.96898 -0.00075 -0.00064 0.00011 -0.00053 0.96845 D82 -0.92380 0.00063 -0.00239 0.01234 0.00995 -0.91386 D83 2.52969 -0.00037 0.01389 -0.06383 -0.04993 2.47976 D84 0.30950 0.00033 0.01276 -0.05749 -0.04474 0.26476 D85 -1.89288 -0.00056 0.01145 -0.05688 -0.04543 -1.93831 D86 -2.47876 0.00048 -0.01446 0.06794 0.05346 -2.42530 D87 -0.25294 -0.00023 -0.01362 0.06249 0.04888 -0.20405 D88 1.94978 0.00071 -0.01244 0.06255 0.05011 1.99989 Item Value Threshold Converged? Maximum Force 0.005960 0.002500 NO RMS Force 0.001362 0.001667 YES Maximum Displacement 0.271334 0.010000 NO RMS Displacement 0.062904 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515633 0.000000 3 O 2.402729 1.232693 0.000000 4 N 2.442393 1.360201 2.271438 0.000000 5 C 3.814429 2.461109 2.795218 1.452822 0.000000 6 C 4.601486 3.256957 3.339925 2.505713 1.546815 7 C 6.026998 4.598216 4.475253 3.824749 2.506245 8 C 6.687962 5.339308 5.454417 4.277483 2.913011 9 O 6.117368 4.847686 5.106496 3.706067 2.435218 10 C 4.842358 3.714731 4.234380 2.457236 1.534705 11 O 4.844981 3.931847 4.530819 2.830099 2.388997 12 C 7.290747 6.101304 6.412911 4.921971 3.799987 13 O 8.246689 7.115384 7.505233 5.849266 4.756536 14 P 9.212548 8.232279 8.756063 6.921817 6.018283 15 O 10.305785 9.349727 9.892543 8.013673 7.106520 16 O 8.361162 7.589654 8.297089 6.269573 5.672609 17 O 9.893471 8.870176 9.292803 7.644138 6.704391 18 O 6.194612 4.683406 4.237586 4.194236 2.878527 19 O 4.373186 3.094205 2.835965 2.931430 2.470344 20 H 1.094169 2.135373 2.690097 3.173291 4.444274 21 H 1.094413 2.135647 2.731547 3.144273 4.442312 22 H 1.094497 2.199256 3.313994 2.567888 4.019224 23 H 2.566687 2.049790 3.160054 1.009170 2.131005 24 H 4.062864 2.614561 2.544192 2.067571 1.093001 25 H 4.820261 3.699494 4.048580 2.789865 2.167170 26 H 6.721385 5.342972 5.172478 4.644509 3.458782 27 H 7.621630 6.222711 6.207470 5.230461 3.810779 28 H 5.024921 4.092863 4.803775 2.737347 2.177090 29 H 5.759982 4.895650 5.494747 3.753933 3.220412 30 H 6.662692 5.618580 6.098043 4.399075 3.536516 31 H 7.943369 6.727230 6.929007 5.649718 4.522858 32 H 8.910616 8.244504 9.026410 6.915025 6.421543 33 H 10.839700 9.828117 10.254567 8.590688 7.647315 34 H 7.151396 5.638193 5.162938 5.117591 3.752639 35 H 3.981866 2.625767 2.049797 2.785749 2.440246 6 7 8 9 10 6 C 0.000000 7 C 1.541093 0.000000 8 C 2.540811 1.544778 0.000000 9 O 2.878064 2.453590 1.424764 0.000000 10 C 2.504705 2.895468 2.421030 1.420114 0.000000 11 O 3.731987 4.142512 3.592751 2.269255 1.393505 12 C 3.214404 2.562228 1.530122 2.460856 3.114565 13 O 4.495613 3.792183 2.397439 2.841558 3.678018 14 P 5.722790 5.196522 3.918539 4.296991 4.887656 15 O 6.993453 6.390207 4.975409 5.133223 5.815189 16 O 5.478602 5.400760 4.322335 4.486207 4.588160 17 O 6.038930 5.404718 4.420711 5.218534 5.850661 18 O 2.373305 1.419287 2.443271 2.955001 3.488590 19 O 1.406058 2.442726 3.793451 4.206008 3.778873 20 H 5.385836 6.714026 7.357115 6.668224 5.435886 21 H 4.916198 6.393689 7.218800 6.827727 5.595935 22 H 4.885130 6.328676 6.782958 6.127386 4.752895 23 H 3.082546 4.402765 4.621689 3.983065 2.597707 24 H 2.160442 2.709076 3.223387 2.661051 2.136622 25 H 1.101951 2.150240 2.767949 3.203913 2.713470 26 H 2.158315 1.101692 2.176901 3.387801 3.866250 27 H 3.468213 2.162686 1.096845 1.995473 3.288044 28 H 2.761986 3.302978 2.720134 2.065006 1.108419 29 H 4.404848 4.588447 3.722292 2.338898 1.915426 30 H 2.990570 2.892824 2.193330 2.775084 2.902851 31 H 3.606256 2.774362 2.166736 3.394976 4.086877 32 H 6.349739 6.325937 5.199991 5.219706 5.256312 33 H 6.999705 6.314111 5.291899 6.057982 6.740702 34 H 3.231677 1.960245 2.620945 3.286537 4.121558 35 H 1.941882 2.878776 4.204846 4.390992 3.913062 11 12 13 14 15 11 O 0.000000 12 C 4.331681 0.000000 13 O 4.581920 1.440457 0.000000 14 P 5.695362 2.648829 1.584427 0.000000 15 O 6.370210 3.935176 2.599104 1.474386 0.000000 16 O 5.356982 3.013912 2.497079 1.621363 2.608923 17 O 6.876623 2.997546 2.505521 1.619932 2.606524 18 O 4.431785 3.790706 4.817071 6.331057 7.384384 19 O 4.851553 4.455219 5.809704 6.996666 8.316746 20 H 5.211911 8.093945 8.991728 10.020200 11.045675 21 H 5.780190 7.742138 8.807769 9.732886 10.910691 22 H 4.663595 7.214994 8.058716 8.880792 9.921711 23 H 2.853103 5.001681 5.811424 6.695732 7.754848 24 H 2.606867 4.419769 5.305755 6.698688 7.698217 25 H 4.017471 2.875447 4.185909 5.178460 6.532204 26 H 5.175541 2.686885 4.009527 5.262499 6.535374 27 H 4.252910 2.123374 2.552480 4.105976 4.960602 28 H 2.060413 2.825804 3.354234 4.288204 5.299001 29 H 0.971831 4.315752 4.251535 5.267065 5.750125 30 H 4.146210 1.093504 2.072949 2.846716 4.226696 31 H 5.360931 1.095699 2.075191 2.962635 4.284237 32 H 5.850241 3.949855 3.264845 2.145826 2.610913 33 H 7.704859 3.921584 3.257433 2.145331 2.602270 34 H 5.019053 3.946174 4.819542 6.348292 7.307216 35 H 4.771347 5.099487 6.376260 7.655395 8.907724 16 17 18 19 20 16 O 0.000000 17 O 2.556739 0.000000 18 O 6.662415 6.607155 0.000000 19 O 6.713220 7.130275 2.809097 0.000000 20 H 9.222495 10.778788 6.690840 5.139563 0.000000 21 H 8.842903 10.267145 6.600570 4.416691 1.763588 22 H 7.890658 9.642811 6.677068 4.897933 1.780675 23 H 5.842179 7.492992 4.979242 3.646526 3.380682 24 H 6.535965 7.401172 2.502409 2.771759 4.463817 25 H 4.728448 5.417687 3.317283 2.016392 5.737615 26 H 5.543393 5.132307 2.079807 2.681786 7.477537 27 H 4.869566 4.540804 2.598056 4.584525 8.220038 28 H 3.700233 5.254286 4.222894 4.056868 5.758263 29 H 5.028524 6.592428 4.932905 5.630357 6.116512 30 H 2.580496 3.253323 4.238122 4.217276 7.537612 31 H 3.508304 2.693463 4.001871 4.626534 8.786634 32 H 0.968219 3.130113 7.559558 7.589656 9.750089 33 H 3.156692 0.968241 7.471060 8.084325 11.721978 34 H 6.907338 6.548931 0.969125 3.687105 7.620086 35 H 7.398763 7.908368 2.794753 0.978420 4.587850 21 22 23 24 25 21 H 0.000000 22 H 1.782418 0.000000 23 H 3.279897 2.251358 0.000000 24 H 4.736605 4.462144 2.922758 0.000000 25 H 5.060085 4.906067 3.024751 3.061821 0.000000 26 H 6.944604 7.036181 5.171461 3.733287 2.444734 27 H 8.173185 7.767349 5.633803 3.883315 3.803026 28 H 5.696629 4.745035 2.512243 3.061158 2.505412 29 H 6.700768 5.492553 3.664851 3.440354 4.593725 30 H 7.073498 6.484637 4.313175 4.374224 2.334078 31 H 8.280221 7.935973 5.790824 5.099281 3.235457 32 H 9.420368 8.346927 6.391894 7.287727 5.591074 33 H 11.219104 10.563410 8.417298 8.323890 6.385084 34 H 7.567219 7.622894 5.868657 3.349461 4.067549 35 H 4.085251 4.669824 3.671086 2.394323 2.779813 26 27 28 29 30 26 H 0.000000 27 H 2.594827 0.000000 28 H 4.072763 3.696968 0.000000 29 H 5.580606 4.243078 2.347094 0.000000 30 H 3.058383 3.058681 2.278994 4.222468 0.000000 31 H 2.447276 2.481748 3.816940 5.390695 1.778309 32 H 6.505205 5.710113 4.342641 5.426759 3.518632 33 H 6.013528 5.300943 6.145734 7.349272 4.210419 34 H 2.337856 2.361431 4.844023 5.382289 4.603914 35 H 3.319030 4.916587 4.396166 5.621530 4.924387 31 32 33 34 35 31 H 0.000000 32 H 4.454115 0.000000 33 H 3.588311 3.498380 0.000000 34 H 4.027449 7.804334 7.344772 0.000000 35 H 5.366613 8.251843 8.862624 3.712919 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.069768 -2.003944 -0.925152 2 6 0 4.235040 -0.856204 -0.393112 3 8 0 4.741378 0.229268 -0.101727 4 7 0 2.906325 -1.102430 -0.238079 5 6 0 1.997956 -0.110954 0.311950 6 6 0 1.538136 0.939150 -0.726552 7 6 0 0.610534 1.949118 -0.023354 8 6 0 -0.565572 1.225586 0.669187 9 8 0 -0.104253 0.170721 1.508471 10 6 0 0.757721 -0.787232 0.911773 11 8 0 1.155628 -1.673230 1.911039 12 6 0 -1.645212 0.769329 -0.314418 13 8 0 -2.743021 0.245096 0.456888 14 15 0 -3.986193 -0.466488 -0.220297 15 8 0 -5.051550 -0.926224 0.689358 16 8 0 -3.281838 -1.639801 -1.089801 17 8 0 -4.462077 0.615705 -1.327805 18 8 0 1.410502 2.639719 0.924009 19 8 0 2.602807 1.577334 -1.387003 20 1 0 5.882202 -2.204068 -0.220094 21 1 0 5.526257 -1.697703 -1.871500 22 1 0 4.503162 -2.926747 -1.084263 23 1 0 2.527629 -1.976179 -0.572111 24 1 0 2.518323 0.404735 1.123081 25 1 0 0.949462 0.429251 -1.506144 26 1 0 0.219370 2.646846 -0.780911 27 1 0 -1.047592 1.923263 1.364868 28 1 0 0.201450 -1.325365 0.118321 29 1 0 0.349080 -1.953973 2.374847 30 1 0 -1.286109 -0.006631 -0.996096 31 1 0 -1.998593 1.620289 -0.907329 32 1 0 -3.829360 -2.437535 -1.053932 33 1 0 -5.429222 0.660571 -1.338265 34 1 0 0.865404 3.307748 1.366511 35 1 0 3.366322 1.592037 -0.775337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6737602 0.1568829 0.1464077 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1804.5555908748 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65315221 A.U. after 12 cycles Convg = 0.6742D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006754927 RMS 0.000812572 Step number 12 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 3.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00177 0.00238 0.00563 0.00802 0.01147 Eigenvalues --- 0.01263 0.01346 0.01461 0.01638 0.01786 Eigenvalues --- 0.02098 0.02767 0.02836 0.02968 0.03071 Eigenvalues --- 0.03914 0.04305 0.04524 0.04756 0.05007 Eigenvalues --- 0.05219 0.05328 0.05366 0.05498 0.05636 Eigenvalues --- 0.05809 0.06086 0.06468 0.06546 0.06779 Eigenvalues --- 0.06975 0.07233 0.07405 0.08045 0.09242 Eigenvalues --- 0.10511 0.11620 0.12394 0.13778 0.14279 Eigenvalues --- 0.14411 0.14625 0.15178 0.15837 0.15993 Eigenvalues --- 0.16000 0.16001 0.16009 0.16044 0.16120 Eigenvalues --- 0.16182 0.16512 0.17178 0.17305 0.18704 Eigenvalues --- 0.19823 0.20280 0.21003 0.21895 0.22083 Eigenvalues --- 0.23897 0.24488 0.25238 0.25600 0.25742 Eigenvalues --- 0.26648 0.27316 0.27426 0.31249 0.34167 Eigenvalues --- 0.34227 0.34300 0.34314 0.34342 0.34374 Eigenvalues --- 0.34448 0.34547 0.34644 0.34670 0.37964 Eigenvalues --- 0.38460 0.38755 0.41321 0.41363 0.41593 Eigenvalues --- 0.46261 0.50937 0.51322 0.51462 0.53135 Eigenvalues --- 0.61976 0.65330 0.70071 0.76902 0.78232 Eigenvalues --- 0.93870 0.94329 0.99487 1.030321000.00000 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 Cosine: 0.640 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.01335 0.07340 0.24246 -0.32921 Cosine: 0.922 > 0.710 Length: 1.121 GDIIS step was calculated using 4 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.05874110 RMS(Int)= 0.00283125 Iteration 2 RMS(Cart)= 0.00326876 RMS(Int)= 0.00009851 Iteration 3 RMS(Cart)= 0.00001151 RMS(Int)= 0.00009815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009815 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86413 0.00133 -0.00294 0.00442 0.00148 2.86561 R2 2.06768 -0.00018 0.00001 -0.00029 -0.00028 2.06740 R3 2.06814 0.00014 0.00004 0.00039 0.00043 2.06857 R4 2.06830 -0.00001 -0.00001 -0.00073 -0.00075 2.06755 R5 2.32945 -0.00147 0.00256 -0.00026 0.00230 2.33175 R6 2.57041 0.00209 -0.00378 0.00205 -0.00172 2.56868 R7 2.74544 0.00015 0.00087 0.00409 0.00496 2.75040 R8 1.90705 0.00083 -0.00100 0.00254 0.00154 1.90860 R9 2.92306 -0.00089 0.00006 -0.00527 -0.00522 2.91784 R10 2.90017 -0.00091 -0.00061 -0.00181 -0.00246 2.89771 R11 2.06547 0.00015 0.00018 0.00000 0.00018 2.06566 R12 2.91224 0.00000 -0.00003 0.00158 0.00150 2.91375 R13 2.65706 -0.00040 -0.00045 -0.00192 -0.00237 2.65469 R14 2.08239 -0.00054 0.00082 -0.00015 0.00067 2.08306 R15 2.91921 -0.00002 0.00082 0.00055 0.00140 2.92061 R16 2.68206 0.00022 -0.00130 -0.00016 -0.00147 2.68060 R17 2.08190 0.00003 -0.00008 0.00040 0.00032 2.08221 R18 2.69241 0.00075 0.00184 0.00218 0.00402 2.69644 R19 2.89151 0.00032 -0.00087 0.00122 0.00035 2.89186 R20 2.07274 0.00007 -0.00000 0.00023 0.00023 2.07296 R21 2.68363 -0.00018 -0.00104 -0.00116 -0.00216 2.68147 R22 2.63334 -0.00070 0.00165 -0.00404 -0.00240 2.63094 R23 2.09461 0.00006 -0.00010 0.00119 0.00109 2.09570 R24 1.83649 0.00004 0.00009 -0.00040 -0.00032 1.83617 R25 2.72207 0.00150 -0.00182 0.00080 -0.00102 2.72105 R26 2.06642 0.00020 0.00013 0.00019 0.00032 2.06675 R27 2.07057 -0.00017 0.00032 -0.00044 -0.00011 2.07046 R28 2.99413 0.00675 -0.00444 0.00748 0.00304 2.99717 R29 2.78619 0.00062 0.00021 0.00096 0.00118 2.78736 R30 3.06393 0.00198 -0.00380 -0.00231 -0.00611 3.05782 R31 3.06123 0.00216 -0.00411 -0.00219 -0.00631 3.05492 R32 1.82967 0.00281 -0.00206 0.00533 0.00326 1.83293 R33 1.82971 0.00286 -0.00209 0.00552 0.00343 1.83314 R34 1.83138 0.00004 0.00005 -0.00012 -0.00006 1.83132 R35 1.84895 -0.00170 0.00081 0.00048 0.00129 1.85024 A1 1.89784 -0.00049 0.00020 -0.00319 -0.00299 1.89485 A2 1.89796 0.00046 0.00084 0.00140 0.00224 1.90020 A3 1.98711 -0.00009 -0.00031 -0.00194 -0.00225 1.98486 A4 1.87410 -0.00001 -0.00009 -0.00080 -0.00088 1.87322 A5 1.90060 0.00019 -0.00039 0.00221 0.00182 1.90242 A6 1.90303 -0.00006 -0.00025 0.00234 0.00209 1.90511 A7 2.12185 0.00011 -0.00150 0.00093 -0.00058 2.12126 A8 2.02743 -0.00020 0.00253 -0.00050 0.00202 2.02944 A9 2.13378 0.00009 -0.00097 -0.00035 -0.00134 2.13244 A10 2.12985 -0.00274 -0.00044 -0.00745 -0.00857 2.12128 A11 2.07781 0.00154 0.00120 0.00533 0.00585 2.08366 A12 2.07323 0.00124 -0.00107 0.00677 0.00502 2.07824 A13 1.97685 -0.00094 0.00636 -0.00408 0.00219 1.97904 A14 1.93106 0.00072 -0.00142 0.00366 0.00237 1.93343 A15 1.88102 -0.00025 0.00353 -0.00575 -0.00228 1.87874 A16 1.89792 0.00053 -0.00665 0.00277 -0.00393 1.89399 A17 1.89596 0.00006 0.00031 -0.00164 -0.00124 1.89472 A18 1.87822 -0.00011 -0.00241 0.00536 0.00296 1.88118 A19 1.89388 -0.00016 -0.00624 -0.00195 -0.00828 1.88560 A20 1.98057 -0.00063 0.00516 -0.00215 0.00305 1.98362 A21 1.89615 0.00036 -0.00039 -0.00039 -0.00086 1.89529 A22 1.95265 0.00089 0.00503 0.00071 0.00587 1.95853 A23 1.88023 0.00016 -0.00317 0.00138 -0.00193 1.87829 A24 1.85690 -0.00059 -0.00065 0.00265 0.00197 1.85887 A25 1.93464 -0.00003 -0.00284 -0.00007 -0.00305 1.93160 A26 1.85897 -0.00056 0.00486 -0.00406 0.00084 1.85980 A27 1.89126 -0.00002 0.00026 -0.00153 -0.00122 1.89004 A28 1.93669 0.00022 -0.00048 0.00137 0.00092 1.93761 A29 1.91196 0.00019 -0.00158 0.00255 0.00099 1.91295 A30 1.92938 0.00016 -0.00004 0.00151 0.00142 1.93080 A31 1.94373 -0.00031 0.00048 0.00165 0.00208 1.94581 A32 1.96998 -0.00032 0.00196 -0.00103 0.00096 1.97094 A33 1.89759 0.00018 0.00019 -0.00125 -0.00107 1.89652 A34 1.96748 0.00060 -0.00207 0.00240 0.00034 1.96782 A35 1.81276 -0.00009 -0.00034 -0.00074 -0.00106 1.81170 A36 1.86221 -0.00003 -0.00038 -0.00131 -0.00171 1.86050 A37 2.03582 0.00004 0.00055 0.00174 0.00231 2.03813 A38 1.93637 -0.00020 -0.00091 -0.00230 -0.00334 1.93303 A39 1.90676 -0.00030 0.00124 -0.00275 -0.00142 1.90535 A40 1.91742 -0.00020 0.00027 -0.00473 -0.00447 1.91295 A41 1.87644 0.00029 0.00017 0.00231 0.00247 1.87891 A42 1.90039 0.00024 0.00038 0.00429 0.00472 1.90511 A43 1.92617 0.00018 -0.00117 0.00339 0.00220 1.92837 A44 1.86390 -0.00020 -0.00059 0.00084 0.00025 1.86415 A45 1.87765 -0.00025 0.00039 0.00010 0.00050 1.87815 A46 1.96125 0.00029 -0.00119 0.00053 -0.00067 1.96059 A47 1.92179 -0.00016 0.00070 0.00052 0.00122 1.92302 A48 1.90268 0.00009 0.00169 0.00183 0.00352 1.90620 A49 1.90350 0.00019 -0.00209 -0.00013 -0.00222 1.90128 A50 1.89620 -0.00014 0.00044 -0.00280 -0.00235 1.89385 A51 2.13243 -0.00002 0.00046 -0.00188 -0.00142 2.13102 A52 2.03007 -0.00054 0.00222 -0.00878 -0.00655 2.02351 A53 1.78580 -0.00016 0.00384 0.00176 0.00565 1.79145 A54 1.79535 -0.00021 0.00483 0.00269 0.00756 1.80291 A55 2.00328 0.00026 -0.00371 0.00514 0.00135 2.00463 A56 2.00187 0.00032 -0.00375 0.00503 0.00120 2.00307 A57 1.81771 0.00032 -0.00224 -0.00625 -0.00860 1.80912 A58 1.90785 0.00093 -0.00903 0.00361 -0.00542 1.90243 A59 1.90898 0.00096 -0.00832 0.00311 -0.00521 1.90377 A60 1.89986 -0.00025 -0.00070 -0.00039 -0.00109 1.89877 A61 1.87975 0.00110 0.00476 0.00299 0.00774 1.88749 D1 0.95739 0.00014 -0.00089 0.00190 0.00100 0.95839 D2 -2.16681 0.00001 -0.00293 -0.00401 -0.00694 -2.17375 D3 -1.07813 0.00017 -0.00137 0.00383 0.00246 -1.07566 D4 2.08086 0.00004 -0.00340 -0.00208 -0.00548 2.07539 D5 3.07962 -0.00003 -0.00145 0.00111 -0.00034 3.07928 D6 -0.04458 -0.00016 -0.00349 -0.00479 -0.00828 -0.05285 D7 3.09830 -0.00007 -0.00150 -0.03970 -0.04125 3.05705 D8 -0.11693 0.00070 -0.00145 0.03514 0.03375 -0.08318 D9 -0.02576 -0.00021 -0.00354 -0.04566 -0.04926 -0.07502 D10 3.04219 0.00056 -0.00349 0.02917 0.02575 3.06793 D11 1.41802 -0.00017 -0.04156 0.01724 -0.02427 1.39375 D12 -2.72901 0.00038 -0.04663 0.02067 -0.02605 -2.75506 D13 -0.67984 0.00050 -0.04820 0.02577 -0.02251 -0.70236 D14 -1.65011 -0.00096 -0.04187 -0.05734 -0.09909 -1.74920 D15 0.48604 -0.00040 -0.04694 -0.05392 -0.10086 0.38518 D16 2.53520 -0.00028 -0.04851 -0.04882 -0.09733 2.43788 D17 -3.11922 0.00097 0.01793 0.00903 0.02690 -3.09232 D18 -0.93719 0.00155 0.02348 0.00693 0.03038 -0.90682 D19 1.12432 0.00066 0.02552 0.00867 0.03415 1.15847 D20 1.00948 0.00029 0.02025 0.00508 0.02525 1.03473 D21 -3.09167 0.00088 0.02580 0.00298 0.02872 -3.06295 D22 -1.03016 -0.00001 0.02785 0.00471 0.03250 -0.99767 D23 -1.02988 0.00010 0.02653 -0.00192 0.02456 -1.00532 D24 1.15215 0.00068 0.03208 -0.00402 0.02803 1.18018 D25 -3.06953 -0.00020 0.03412 -0.00228 0.03181 -3.03772 D26 3.09261 0.00015 -0.01524 -0.00292 -0.01822 3.07439 D27 1.02691 0.00009 -0.01566 -0.00266 -0.01836 1.00855 D28 -1.08839 0.00019 -0.01519 -0.00214 -0.01738 -1.10577 D29 -1.00896 -0.00018 -0.01294 -0.00367 -0.01659 -1.02555 D30 -3.07466 -0.00023 -0.01336 -0.00341 -0.01673 -3.09139 D31 1.09323 -0.00014 -0.01289 -0.00289 -0.01576 1.07748 D32 1.04172 0.00011 -0.01727 -0.00119 -0.01854 1.02318 D33 -1.02398 0.00006 -0.01769 -0.00093 -0.01868 -1.04266 D34 -3.13927 0.00016 -0.01722 -0.00042 -0.01771 3.12621 D35 -0.96361 -0.00009 -0.01478 0.00081 -0.01400 -0.97761 D36 1.14492 -0.00018 -0.01401 -0.00008 -0.01410 1.13082 D37 -3.06218 -0.00030 -0.01130 -0.00131 -0.01261 -3.07479 D38 3.12119 0.00021 -0.02041 0.00452 -0.01592 3.10527 D39 -1.05347 0.00012 -0.01964 0.00362 -0.01602 -1.06949 D40 1.02262 -0.00000 -0.01693 0.00239 -0.01453 1.00808 D41 1.08624 0.00033 -0.02046 0.00006 -0.02042 1.06581 D42 -3.08842 0.00024 -0.01969 -0.00083 -0.02053 -3.10895 D43 -1.01234 0.00012 -0.01698 -0.00206 -0.01903 -1.03137 D44 -0.50991 0.00059 0.10042 0.07096 0.17144 -0.33847 D45 1.64018 0.00059 0.10010 0.06728 0.16734 1.80753 D46 -2.59400 0.00091 0.09850 0.07093 0.16940 -2.42460 D47 0.90002 -0.00002 0.00043 -0.00540 -0.00497 0.89504 D48 -1.33357 -0.00032 0.00123 -0.00921 -0.00799 -1.34156 D49 2.88700 -0.00020 0.00040 -0.00612 -0.00574 2.88127 D50 -1.16185 0.00055 -0.00350 -0.00117 -0.00466 -1.16651 D51 2.88775 0.00025 -0.00270 -0.00498 -0.00767 2.88007 D52 0.82514 0.00037 -0.00354 -0.00189 -0.00542 0.81972 D53 2.98622 0.00006 -0.00202 -0.00571 -0.00774 2.97847 D54 0.75263 -0.00024 -0.00122 -0.00952 -0.01076 0.74187 D55 -1.30998 -0.00011 -0.00205 -0.00643 -0.00851 -1.31849 D56 3.10778 -0.00010 0.01342 -0.01059 0.00290 3.11068 D57 -1.06819 -0.00035 0.01272 -0.01242 0.00024 -1.06794 D58 1.05678 0.00016 0.01034 -0.00723 0.00311 1.05989 D59 -0.92953 0.00006 0.00900 0.00605 0.01502 -0.91451 D60 1.30540 -0.00014 0.01036 0.00801 0.01836 1.32376 D61 -2.96888 0.00005 0.00874 0.00716 0.01588 -2.95300 D62 -3.03493 -0.00005 0.01223 -0.00588 0.00633 -3.02860 D63 1.15383 -0.00016 0.01059 -0.00853 0.00204 1.15587 D64 -0.96249 -0.00006 0.01034 -0.00568 0.00464 -0.95785 D65 1.02715 0.00014 0.01165 -0.00931 0.00236 1.02951 D66 -1.06728 0.00002 0.01001 -0.01196 -0.00193 -1.06921 D67 3.09959 0.00012 0.00976 -0.00911 0.00067 3.10025 D68 -0.95175 -0.00004 0.01334 -0.00888 0.00446 -0.94729 D69 -3.04617 -0.00016 0.01170 -0.01153 0.00017 -3.04600 D70 1.12069 -0.00006 0.01145 -0.00868 0.00277 1.12346 D71 0.99412 -0.00016 -0.00208 -0.00397 -0.00616 0.98796 D72 3.07809 -0.00046 -0.00098 -0.00721 -0.00829 3.06980 D73 -1.11814 0.00005 -0.00208 0.00055 -0.00158 -1.11972 D74 2.96179 0.00006 -0.00861 0.00493 -0.00372 2.95807 D75 0.85901 0.00030 -0.00832 0.00790 -0.00035 0.85866 D76 -1.21143 -0.00026 -0.00822 -0.00055 -0.00879 -1.22021 D77 -3.02546 -0.00013 0.04955 0.01904 0.06858 -2.95688 D78 -0.89428 0.00012 0.04933 0.02082 0.07016 -0.82412 D79 1.17358 0.00011 0.04964 0.01843 0.06807 1.24165 D80 -3.11709 -0.00013 0.01242 0.00109 0.01351 -3.10358 D81 0.96845 0.00001 0.01285 -0.00132 0.01158 0.98003 D82 -0.91386 -0.00022 0.01275 0.00401 0.01670 -0.89716 D83 2.47976 -0.00030 -0.09356 -0.03328 -0.12680 2.35296 D84 0.26476 0.00034 -0.09692 -0.02667 -0.12355 0.14121 D85 -1.93831 -0.00048 -0.08768 -0.03171 -0.11947 -2.05777 D86 -2.42530 0.00047 0.09629 0.03757 0.13382 -2.29148 D87 -0.20405 -0.00017 0.10035 0.03163 0.13194 -0.07211 D88 1.99989 0.00061 0.09114 0.03674 0.12797 2.12786 Item Value Threshold Converged? Maximum Force 0.006755 0.002500 NO RMS Force 0.000813 0.001667 YES Maximum Displacement 0.301494 0.010000 NO RMS Displacement 0.059288 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516417 0.000000 3 O 2.404071 1.233908 0.000000 4 N 2.443840 1.359289 2.270841 0.000000 5 C 3.813653 2.456781 2.786007 1.455449 0.000000 6 C 4.608736 3.240002 3.284365 2.507342 1.544055 7 C 6.018849 4.570319 4.408179 3.821313 2.497163 8 C 6.691138 5.326229 5.414236 4.282377 2.907770 9 O 6.111534 4.841059 5.097902 3.705535 2.430414 10 C 4.845672 3.717631 4.239584 2.460300 1.533404 11 O 4.829619 3.937354 4.566256 2.820894 2.385706 12 C 7.334504 6.112785 6.382375 4.952526 3.810505 13 O 8.294372 7.134134 7.489600 5.883088 4.768670 14 P 9.232742 8.221109 8.714188 6.919548 5.998988 15 O 10.341654 9.355589 9.870303 8.027402 7.099293 16 O 8.361410 7.552630 8.231833 6.233467 5.617016 17 O 9.888018 8.836862 9.228190 7.622244 6.681183 18 O 6.149648 4.634018 4.162055 4.171098 2.860204 19 O 4.365857 3.062111 2.754233 2.921197 2.469424 20 H 1.094022 2.133748 2.688627 3.174675 4.431418 21 H 1.094641 2.138148 2.733803 3.145051 4.451080 22 H 1.094101 2.198093 3.313989 2.568278 4.019711 23 H 2.572974 2.053045 3.163630 1.009986 2.137071 24 H 4.048769 2.612264 2.556950 2.068241 1.093098 25 H 4.862335 3.704214 4.008364 2.806191 2.164373 26 H 6.721462 5.314105 5.089493 4.644743 3.451393 27 H 7.609087 6.198643 6.158769 5.226400 3.798896 28 H 5.044858 4.096898 4.795377 2.744673 2.173091 29 H 5.748027 4.902010 5.528376 3.747639 3.217172 30 H 6.731052 5.647639 6.081580 4.444972 3.557545 31 H 7.987019 6.732098 6.880686 5.678323 4.530645 32 H 8.855542 8.151285 8.910112 6.816652 6.302059 33 H 10.845829 9.795416 10.180096 8.571466 7.612331 34 H 7.103949 5.588127 5.086917 5.095094 3.734155 35 H 3.803396 2.449119 1.865192 2.658353 2.410116 6 7 8 9 10 6 C 0.000000 7 C 1.541889 0.000000 8 C 2.539407 1.545521 0.000000 9 O 2.876285 2.457679 1.426893 0.000000 10 C 2.497873 2.894560 2.423596 1.418973 0.000000 11 O 3.724766 4.141246 3.595068 2.269362 1.392235 12 C 3.218391 2.563814 1.530306 2.463035 3.128341 13 O 4.499281 3.792961 2.397596 2.844789 3.696727 14 P 5.706994 5.196758 3.914613 4.270243 4.861473 15 O 6.983832 6.387414 4.969820 5.115544 5.806901 16 O 5.447303 5.388090 4.294723 4.406195 4.505243 17 O 6.020227 5.428843 4.445522 5.214701 5.820809 18 O 2.374088 1.418511 2.444043 2.962014 3.485298 19 O 1.404804 2.447205 3.794500 4.210018 3.772628 20 H 5.370429 6.674633 7.338382 6.651273 5.439594 21 H 4.936185 6.403872 7.233671 6.830512 5.599369 22 H 4.912388 6.341766 6.802753 6.121379 4.752817 23 H 3.127490 4.436529 4.651944 3.976994 2.586533 24 H 2.157173 2.685001 3.202385 2.650137 2.137770 25 H 1.102306 2.149737 2.754391 3.182084 2.689713 26 H 2.158225 1.101859 2.178410 3.391637 3.865602 27 H 3.466499 2.162634 1.096964 1.996553 3.287828 28 H 2.743470 3.299477 2.727762 2.067861 1.108997 29 H 4.398091 4.590050 3.727127 2.339784 1.914366 30 H 2.996090 2.894938 2.193154 2.777245 2.920934 31 H 3.610747 2.775127 2.167741 3.397805 4.098537 32 H 6.281186 6.274892 5.122029 5.059998 5.093464 33 H 6.965339 6.299586 5.273532 6.023918 6.701600 34 H 3.232022 1.958811 2.620770 3.293439 4.118788 35 H 1.946490 2.963550 4.267397 4.434719 3.896219 11 12 13 14 15 11 O 0.000000 12 C 4.344211 0.000000 13 O 4.601774 1.439916 0.000000 14 P 5.662217 2.648755 1.586033 0.000000 15 O 6.358999 3.931799 2.595711 1.475009 0.000000 16 O 5.248293 3.025581 2.501452 1.618128 2.607781 17 O 6.841621 2.997269 2.511670 1.616595 2.605171 18 O 4.428732 3.790784 4.816167 6.331920 7.380695 19 O 4.846643 4.452746 5.808324 6.977282 8.303079 20 H 5.210033 8.121607 9.029066 10.036315 11.080605 21 H 5.763546 7.789122 8.855524 9.750490 10.942045 22 H 4.621030 7.288299 8.131881 8.926671 9.981016 23 H 2.782479 5.077351 5.878492 6.725775 7.793582 24 H 2.614579 4.413417 5.300675 6.668983 7.677332 25 H 3.992975 2.868913 4.176294 5.146219 6.507430 26 H 5.174415 2.685841 4.007891 5.273816 6.537935 27 H 4.252255 2.122323 2.549327 4.116935 4.961017 28 H 2.061306 2.849264 3.389944 4.270114 5.306537 29 H 0.971662 4.328109 4.272645 5.230532 5.736950 30 H 4.162967 1.093676 2.075136 2.823231 4.215062 31 H 5.371556 1.095639 2.073080 2.989870 4.293188 32 H 5.636585 3.936936 3.231096 2.140361 2.593172 33 H 7.662953 3.888039 3.220805 2.139986 2.587582 34 H 5.016798 3.942835 4.814402 6.355872 7.305137 35 H 4.746523 5.133810 6.412390 7.653227 8.917368 16 17 18 19 20 16 O 0.000000 17 O 2.542985 0.000000 18 O 6.637658 6.648017 0.000000 19 O 6.682638 7.105576 2.824457 0.000000 20 H 9.221256 10.768498 6.605147 5.105141 0.000000 21 H 8.842802 10.257671 6.583501 4.426769 1.763085 22 H 7.917636 9.663488 6.644541 4.912184 1.781390 23 H 5.840943 7.506894 4.976286 3.681631 3.381668 24 H 6.468453 7.380435 2.465648 2.782822 4.429296 25 H 4.693433 5.367864 3.317447 2.017042 5.762113 26 H 5.560141 5.169929 2.080264 2.680481 7.442460 27 H 4.853212 4.606915 2.596265 4.588400 8.179506 28 H 3.626912 5.208525 4.217488 4.030719 5.786161 29 H 4.905860 6.558322 4.934797 5.625870 6.119240 30 H 2.577527 3.189428 4.240240 4.211593 7.596863 31 H 3.569252 2.735720 3.999730 4.622925 8.807529 32 H 0.969946 3.165274 7.482620 7.530750 9.689554 33 H 3.193655 0.970057 7.464797 8.044582 11.719867 34 H 6.890353 6.611919 0.969092 3.701812 7.528393 35 H 7.341520 7.913790 2.934264 0.979103 4.398563 21 22 23 24 25 21 H 0.000000 22 H 1.783607 0.000000 23 H 3.292257 2.255396 0.000000 24 H 4.742886 4.439359 2.907529 0.000000 25 H 5.109534 4.975873 3.101442 3.058102 0.000000 26 H 6.963197 7.067122 5.223507 3.710345 2.450209 27 H 8.177286 7.769692 5.650074 3.850975 3.792472 28 H 5.704704 4.775625 2.531687 3.060075 2.466142 29 H 6.685406 5.455140 3.603254 3.444472 4.566119 30 H 7.137672 6.587150 4.413924 4.381997 2.326278 31 H 8.330770 8.016655 5.876031 5.087538 3.237765 32 H 9.374768 8.315440 6.322081 7.148068 5.534289 33 H 11.223542 10.604109 8.443461 8.280246 6.333398 34 H 7.548894 7.588536 5.865423 3.310216 4.066769 35 H 3.918188 4.503657 3.564797 2.426960 2.749043 26 27 28 29 30 26 H 0.000000 27 H 2.598991 0.000000 28 H 4.069181 3.706229 0.000000 29 H 5.582575 4.247155 2.351562 0.000000 30 H 3.054983 3.057789 2.303767 4.235916 0.000000 31 H 2.445930 2.482565 3.836981 5.402304 1.776896 32 H 6.503410 5.639903 4.202538 5.185902 3.503191 33 H 6.008274 5.304941 6.107264 7.307395 4.148615 34 H 2.338675 2.359005 4.842047 5.385827 4.602504 35 H 3.402339 5.004889 4.337637 5.607913 4.924851 31 32 33 34 35 31 H 0.000000 32 H 4.512566 0.000000 33 H 3.578267 3.605722 0.000000 34 H 4.021603 7.736036 7.349321 0.000000 35 H 5.411744 8.146663 8.854502 3.859709 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.103461 -1.968702 -0.884701 2 6 0 4.230245 -0.827246 -0.400873 3 8 0 4.701810 0.285543 -0.152163 4 7 0 2.908302 -1.104043 -0.247523 5 6 0 1.985132 -0.125844 0.308549 6 6 0 1.532517 0.939793 -0.713051 7 6 0 0.622000 1.946270 0.018649 8 6 0 -0.563986 1.219463 0.692314 9 8 0 -0.119218 0.128713 1.497591 10 6 0 0.739220 -0.815556 0.877169 11 8 0 1.128343 -1.734262 1.848190 12 6 0 -1.656813 0.815462 -0.299829 13 8 0 -2.762770 0.292318 0.459471 14 15 0 -3.980605 -0.453809 -0.230219 15 8 0 -5.063531 -0.890689 0.670923 16 8 0 -3.250219 -1.646514 -1.044054 17 8 0 -4.438388 0.575038 -1.390086 18 8 0 1.432920 2.598379 0.982669 19 8 0 2.596912 1.571832 -1.377178 20 1 0 5.917502 -2.112488 -0.168079 21 1 0 5.556537 -1.687327 -1.840625 22 1 0 4.565306 -2.913451 -1.006755 23 1 0 2.556207 -2.009368 -0.524089 24 1 0 2.494060 0.377935 1.134420 25 1 0 0.926987 0.446263 -1.490765 26 1 0 0.240936 2.668865 -0.720769 27 1 0 -1.031265 1.902718 1.412135 28 1 0 0.189757 -1.324519 0.059293 29 1 0 0.318932 -2.024911 2.300411 30 1 0 -1.314845 0.055449 -1.008042 31 1 0 -1.996070 1.690365 -0.865405 32 1 0 -3.737732 -2.472414 -0.899090 33 1 0 -5.399804 0.696151 -1.345122 34 1 0 0.897245 3.260919 1.444440 35 1 0 3.409691 1.436534 -0.848286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6800991 0.1574119 0.1468302 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1807.1811097382 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65337740 A.U. after 12 cycles Convg = 0.6913D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007062948 RMS 0.001018839 Step number 13 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.20D-01 RLast= 5.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00261 0.00578 0.00815 0.01142 Eigenvalues --- 0.01231 0.01346 0.01459 0.01583 0.01983 Eigenvalues --- 0.02080 0.02768 0.02827 0.03040 0.03063 Eigenvalues --- 0.03883 0.04337 0.04521 0.04758 0.04987 Eigenvalues --- 0.05224 0.05317 0.05355 0.05495 0.05633 Eigenvalues --- 0.05843 0.06159 0.06432 0.06473 0.06937 Eigenvalues --- 0.06992 0.07238 0.07412 0.08053 0.09238 Eigenvalues --- 0.10568 0.11624 0.12515 0.13769 0.14236 Eigenvalues --- 0.14390 0.14673 0.15144 0.15817 0.15981 Eigenvalues --- 0.16000 0.16002 0.16004 0.16015 0.16054 Eigenvalues --- 0.16159 0.16492 0.16971 0.17299 0.18823 Eigenvalues --- 0.19766 0.20299 0.21070 0.21858 0.22039 Eigenvalues --- 0.23435 0.24929 0.25242 0.25536 0.26148 Eigenvalues --- 0.26761 0.27214 0.27430 0.34110 0.34175 Eigenvalues --- 0.34205 0.34300 0.34313 0.34369 0.34422 Eigenvalues --- 0.34503 0.34632 0.34653 0.35212 0.38107 Eigenvalues --- 0.38368 0.38648 0.41343 0.41448 0.41580 Eigenvalues --- 0.47498 0.48898 0.50941 0.51324 0.53373 Eigenvalues --- 0.61655 0.62936 0.70063 0.76899 0.77476 Eigenvalues --- 0.91136 0.94249 0.99485 1.029781000.00000 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 Cosine: 0.846 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.02404553 RMS(Int)= 0.00026724 Iteration 2 RMS(Cart)= 0.00032356 RMS(Int)= 0.00002648 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002648 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86561 0.00046 0.00000 0.00321 0.00321 2.86882 R2 2.06740 -0.00001 0.00000 -0.00024 -0.00024 2.06716 R3 2.06857 -0.00005 0.00000 0.00016 0.00016 2.06873 R4 2.06755 0.00005 0.00000 -0.00009 -0.00009 2.06747 R5 2.33175 -0.00060 0.00000 -0.00252 -0.00252 2.32923 R6 2.56868 0.00122 0.00000 0.00363 0.00363 2.57231 R7 2.75040 0.00294 0.00000 0.00285 0.00285 2.75325 R8 1.90860 -0.00008 0.00000 0.00067 0.00067 1.90927 R9 2.91784 0.00177 0.00000 0.00124 0.00123 2.91907 R10 2.89771 -0.00070 0.00000 -0.00225 -0.00225 2.89546 R11 2.06566 0.00020 0.00000 0.00044 0.00044 2.06610 R12 2.91375 -0.00034 0.00000 -0.00049 -0.00049 2.91326 R13 2.65469 -0.00077 0.00000 -0.00100 -0.00100 2.65370 R14 2.08306 0.00030 0.00000 -0.00048 -0.00048 2.08258 R15 2.92061 -0.00005 0.00000 -0.00112 -0.00112 2.91949 R16 2.68060 0.00039 0.00000 0.00097 0.00097 2.68156 R17 2.08221 -0.00007 0.00000 -0.00010 -0.00010 2.08211 R18 2.69644 -0.00012 0.00000 -0.00045 -0.00045 2.69599 R19 2.89186 -0.00001 0.00000 0.00031 0.00031 2.89217 R20 2.07296 -0.00004 0.00000 0.00005 0.00005 2.07301 R21 2.68147 0.00005 0.00000 0.00002 0.00003 2.68150 R22 2.63094 0.00077 0.00000 -0.00048 -0.00048 2.63047 R23 2.09570 -0.00021 0.00000 -0.00008 -0.00008 2.09562 R24 1.83617 0.00023 0.00000 0.00024 0.00024 1.83641 R25 2.72105 0.00171 0.00000 0.00417 0.00417 2.72521 R26 2.06675 0.00014 0.00000 0.00027 0.00027 2.06702 R27 2.07046 -0.00012 0.00000 -0.00061 -0.00061 2.06985 R28 2.99717 0.00706 0.00000 0.00982 0.00982 3.00699 R29 2.78736 0.00019 0.00000 -0.00011 -0.00011 2.78725 R30 3.05782 0.00357 0.00000 0.00623 0.00623 3.06405 R31 3.05492 0.00382 0.00000 0.00652 0.00652 3.06144 R32 1.83293 0.00112 0.00000 0.00308 0.00308 1.83601 R33 1.83314 0.00115 0.00000 0.00313 0.00313 1.83628 R34 1.83132 0.00017 0.00000 0.00018 0.00018 1.83150 R35 1.85024 0.00055 0.00000 -0.00166 -0.00166 1.84858 A1 1.89485 -0.00012 0.00000 -0.00262 -0.00262 1.89222 A2 1.90020 0.00016 0.00000 0.00227 0.00227 1.90247 A3 1.98486 0.00002 0.00000 -0.00039 -0.00039 1.98447 A4 1.87322 0.00002 0.00000 0.00014 0.00014 1.87336 A5 1.90242 -0.00000 0.00000 0.00050 0.00050 1.90291 A6 1.90511 -0.00009 0.00000 0.00012 0.00012 1.90524 A7 2.12126 -0.00109 0.00000 -0.00076 -0.00077 2.12049 A8 2.02944 -0.00066 0.00000 -0.00262 -0.00263 2.02681 A9 2.13244 0.00175 0.00000 0.00345 0.00344 2.13588 A10 2.12128 0.00488 0.00000 0.00345 0.00324 2.12452 A11 2.08366 -0.00237 0.00000 -0.00157 -0.00178 2.08188 A12 2.07824 -0.00251 0.00000 -0.00192 -0.00212 2.07612 A13 1.97904 0.00192 0.00000 0.00079 0.00080 1.97984 A14 1.93343 -0.00187 0.00000 -0.00511 -0.00510 1.92833 A15 1.87874 0.00047 0.00000 0.00135 0.00135 1.88009 A16 1.89399 -0.00037 0.00000 0.00256 0.00255 1.89654 A17 1.89472 -0.00024 0.00000 0.00061 0.00061 1.89533 A18 1.88118 0.00004 0.00000 -0.00018 -0.00018 1.88099 A19 1.88560 0.00051 0.00000 0.00317 0.00316 1.88876 A20 1.98362 0.00182 0.00000 0.00288 0.00289 1.98651 A21 1.89529 -0.00085 0.00000 -0.00162 -0.00162 1.89368 A22 1.95853 -0.00214 0.00000 -0.00610 -0.00609 1.95243 A23 1.87829 -0.00000 0.00000 0.00211 0.00211 1.88040 A24 1.85887 0.00060 0.00000 -0.00044 -0.00045 1.85843 A25 1.93160 -0.00054 0.00000 -0.00017 -0.00018 1.93141 A26 1.85980 0.00020 0.00000 -0.00427 -0.00427 1.85553 A27 1.89004 0.00014 0.00000 0.00035 0.00036 1.89040 A28 1.93761 0.00023 0.00000 0.00033 0.00032 1.93794 A29 1.91295 0.00002 0.00000 0.00225 0.00225 1.91520 A30 1.93080 -0.00005 0.00000 0.00136 0.00135 1.93216 A31 1.94581 0.00049 0.00000 -0.00110 -0.00110 1.94471 A32 1.97094 -0.00028 0.00000 -0.00288 -0.00288 1.96806 A33 1.89652 -0.00006 0.00000 0.00099 0.00100 1.89752 A34 1.96782 -0.00036 0.00000 0.00145 0.00145 1.96927 A35 1.81170 -0.00002 0.00000 0.00052 0.00052 1.81222 A36 1.86050 0.00026 0.00000 0.00148 0.00147 1.86197 A37 2.03813 0.00009 0.00000 -0.00037 -0.00038 2.03775 A38 1.93303 0.00006 0.00000 0.00094 0.00094 1.93397 A39 1.90535 -0.00014 0.00000 -0.00125 -0.00125 1.90410 A40 1.91295 0.00030 0.00000 0.00047 0.00046 1.91341 A41 1.87891 -0.00005 0.00000 0.00027 0.00028 1.87918 A42 1.90511 -0.00006 0.00000 -0.00014 -0.00014 1.90497 A43 1.92837 -0.00012 0.00000 -0.00029 -0.00029 1.92808 A44 1.86415 0.00011 0.00000 0.00055 0.00055 1.86470 A45 1.87815 -0.00024 0.00000 -0.00116 -0.00116 1.87699 A46 1.96059 0.00008 0.00000 0.00230 0.00230 1.96289 A47 1.92302 -0.00026 0.00000 -0.00249 -0.00249 1.92053 A48 1.90620 0.00017 0.00000 0.00071 0.00071 1.90691 A49 1.90128 0.00024 0.00000 0.00112 0.00112 1.90240 A50 1.89385 0.00001 0.00000 -0.00047 -0.00046 1.89338 A51 2.13102 -0.00000 0.00000 -0.00335 -0.00335 2.12767 A52 2.02351 -0.00111 0.00000 -0.00374 -0.00374 2.01978 A53 1.79145 0.00053 0.00000 -0.00134 -0.00134 1.79011 A54 1.80291 0.00020 0.00000 -0.00278 -0.00278 1.80013 A55 2.00463 0.00047 0.00000 0.00349 0.00349 2.00811 A56 2.00307 0.00065 0.00000 0.00381 0.00380 2.00687 A57 1.80912 -0.00075 0.00000 -0.00009 -0.00010 1.80902 A58 1.90243 0.00096 0.00000 0.00545 0.00545 1.90787 A59 1.90377 0.00109 0.00000 0.00584 0.00584 1.90961 A60 1.89877 -0.00021 0.00000 -0.00028 -0.00028 1.89849 A61 1.88749 0.00045 0.00000 0.00380 0.00380 1.89129 D1 0.95839 0.00000 0.00000 0.00762 0.00761 0.96600 D2 -2.17375 0.00014 0.00000 -0.00056 -0.00055 -2.17430 D3 -1.07566 -0.00004 0.00000 0.00765 0.00765 -1.06802 D4 2.07539 0.00009 0.00000 -0.00052 -0.00052 2.07487 D5 3.07928 -0.00007 0.00000 0.00610 0.00610 3.08538 D6 -0.05285 0.00006 0.00000 -0.00207 -0.00207 -0.05492 D7 3.05705 -0.00044 0.00000 -0.00556 -0.00556 3.05149 D8 -0.08318 0.00088 0.00000 0.03253 0.03254 -0.05065 D9 -0.07502 -0.00029 0.00000 -0.01377 -0.01378 -0.08880 D10 3.06793 0.00103 0.00000 0.02432 0.02432 3.09225 D11 1.39375 0.00140 0.00000 0.02642 0.02642 1.42017 D12 -2.75506 0.00090 0.00000 0.02651 0.02650 -2.72856 D13 -0.70236 0.00019 0.00000 0.02424 0.02424 -0.67812 D14 -1.74920 0.00009 0.00000 -0.01155 -0.01155 -1.76075 D15 0.38518 -0.00041 0.00000 -0.01147 -0.01147 0.37371 D16 2.43788 -0.00112 0.00000 -0.01373 -0.01373 2.42415 D17 -3.09232 -0.00140 0.00000 -0.01284 -0.01284 -3.10516 D18 -0.90682 -0.00251 0.00000 -0.01630 -0.01630 -0.92311 D19 1.15847 -0.00122 0.00000 -0.01617 -0.01617 1.14230 D20 1.03473 -0.00004 0.00000 -0.00870 -0.00870 1.02603 D21 -3.06295 -0.00115 0.00000 -0.01216 -0.01216 -3.07511 D22 -0.99767 0.00014 0.00000 -0.01204 -0.01203 -1.00970 D23 -1.00532 0.00024 0.00000 -0.01021 -0.01021 -1.01554 D24 1.18018 -0.00087 0.00000 -0.01367 -0.01367 1.16651 D25 -3.03772 0.00042 0.00000 -0.01355 -0.01355 -3.05126 D26 3.07439 -0.00059 0.00000 0.00766 0.00767 3.08206 D27 1.00855 -0.00048 0.00000 0.00754 0.00754 1.01609 D28 -1.10577 -0.00043 0.00000 0.00839 0.00839 -1.09738 D29 -1.02555 0.00032 0.00000 0.00701 0.00701 -1.01854 D30 -3.09139 0.00043 0.00000 0.00688 0.00689 -3.08451 D31 1.07748 0.00048 0.00000 0.00773 0.00773 1.08521 D32 1.02318 -0.00014 0.00000 0.00900 0.00900 1.03218 D33 -1.04266 -0.00003 0.00000 0.00887 0.00887 -1.03379 D34 3.12621 0.00002 0.00000 0.00972 0.00972 3.13592 D35 -0.97761 0.00036 0.00000 0.00441 0.00441 -0.97319 D36 1.13082 0.00045 0.00000 0.00208 0.00208 1.13290 D37 -3.07479 0.00058 0.00000 0.00154 0.00154 -3.07325 D38 3.10527 -0.00085 0.00000 0.00262 0.00262 3.10789 D39 -1.06949 -0.00076 0.00000 0.00029 0.00029 -1.06920 D40 1.00808 -0.00064 0.00000 -0.00025 -0.00025 1.00784 D41 1.06581 -0.00037 0.00000 0.00529 0.00529 1.07110 D42 -3.10895 -0.00028 0.00000 0.00295 0.00295 -3.10599 D43 -1.03137 -0.00016 0.00000 0.00241 0.00242 -1.02895 D44 -0.33847 -0.00107 0.00000 -0.05290 -0.05289 -0.39137 D45 1.80753 -0.00067 0.00000 -0.05124 -0.05125 1.75628 D46 -2.42460 -0.00148 0.00000 -0.05229 -0.05229 -2.47689 D47 0.89504 -0.00019 0.00000 0.00281 0.00281 0.89785 D48 -1.34156 0.00013 0.00000 0.00415 0.00415 -1.33741 D49 2.88127 0.00001 0.00000 0.00342 0.00341 2.88468 D50 -1.16651 -0.00024 0.00000 0.00803 0.00803 -1.15847 D51 2.88007 0.00008 0.00000 0.00937 0.00937 2.88945 D52 0.81972 -0.00003 0.00000 0.00864 0.00864 0.82835 D53 2.97847 -0.00034 0.00000 0.00456 0.00456 2.98304 D54 0.74187 -0.00002 0.00000 0.00591 0.00590 0.74777 D55 -1.31849 -0.00014 0.00000 0.00517 0.00517 -1.31332 D56 3.11068 0.00010 0.00000 -0.00999 -0.00999 3.10069 D57 -1.06794 -0.00031 0.00000 -0.01267 -0.01268 -1.08062 D58 1.05989 -0.00016 0.00000 -0.00866 -0.00866 1.05122 D59 -0.91451 -0.00012 0.00000 -0.00627 -0.00627 -0.92079 D60 1.32376 -0.00040 0.00000 -0.00993 -0.00993 1.31383 D61 -2.95300 -0.00028 0.00000 -0.00721 -0.00721 -2.96021 D62 -3.02860 0.00008 0.00000 -0.00632 -0.00633 -3.03493 D63 1.15587 -0.00002 0.00000 -0.00784 -0.00784 1.14803 D64 -0.95785 0.00009 0.00000 -0.00705 -0.00706 -0.96491 D65 1.02951 -0.00004 0.00000 -0.00359 -0.00359 1.02592 D66 -1.06921 -0.00014 0.00000 -0.00510 -0.00510 -1.07431 D67 3.10025 -0.00003 0.00000 -0.00432 -0.00432 3.09594 D68 -0.94729 0.00002 0.00000 -0.00581 -0.00581 -0.95310 D69 -3.04600 -0.00009 0.00000 -0.00732 -0.00732 -3.05333 D70 1.12346 0.00002 0.00000 -0.00654 -0.00654 1.11692 D71 0.98796 0.00016 0.00000 0.00145 0.00144 0.98940 D72 3.06980 -0.00000 0.00000 0.00063 0.00063 3.07043 D73 -1.11972 -0.00022 0.00000 0.00037 0.00037 -1.11935 D74 2.95807 -0.00004 0.00000 0.00464 0.00464 2.96270 D75 0.85866 -0.00001 0.00000 0.00406 0.00406 0.86272 D76 -1.22021 0.00017 0.00000 0.00424 0.00424 -1.21598 D77 -2.95688 -0.00023 0.00000 -0.01856 -0.01856 -2.97544 D78 -0.82412 -0.00018 0.00000 -0.01605 -0.01605 -0.84017 D79 1.24165 0.00008 0.00000 -0.01555 -0.01555 1.22611 D80 -3.10358 -0.00024 0.00000 -0.00712 -0.00713 -3.11070 D81 0.98003 -0.00054 0.00000 -0.00820 -0.00820 0.97183 D82 -0.89716 0.00003 0.00000 -0.00682 -0.00682 -0.90398 D83 2.35296 -0.00018 0.00000 0.02648 0.02648 2.37944 D84 0.14121 0.00054 0.00000 0.03003 0.03004 0.17125 D85 -2.05777 -0.00002 0.00000 0.02303 0.02302 -2.03475 D86 -2.29148 0.00048 0.00000 -0.02375 -0.02375 -2.31523 D87 -0.07211 -0.00037 0.00000 -0.02817 -0.02818 -0.10029 D88 2.12786 0.00008 0.00000 -0.02137 -0.02137 2.10649 Item Value Threshold Converged? Maximum Force 0.007063 0.002500 NO RMS Force 0.001019 0.001667 YES Maximum Displacement 0.102742 0.010000 NO RMS Displacement 0.024027 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518115 0.000000 3 O 2.403961 1.232575 0.000000 4 N 2.444915 1.361210 2.273547 0.000000 5 C 3.817721 2.461995 2.796259 1.456959 0.000000 6 C 4.625432 3.259582 3.316011 2.509800 1.544708 7 C 6.037350 4.591788 4.446463 3.825659 2.500346 8 C 6.695440 5.336211 5.439529 4.280681 2.908431 9 O 6.107816 4.841859 5.107832 3.703982 2.430210 10 C 4.836238 3.712601 4.240693 2.456198 1.532213 11 O 4.809877 3.920293 4.549079 2.817694 2.383456 12 C 7.324260 6.112283 6.399976 4.937845 3.803451 13 O 8.273812 7.126293 7.500705 5.864286 4.759989 14 P 9.215817 8.219313 8.730285 6.908445 6.000042 15 O 10.309992 9.341769 9.875933 8.006349 7.092355 16 O 8.341136 7.549169 8.242833 6.224721 5.623572 17 O 9.889977 8.848899 9.255905 7.621278 6.685950 18 O 6.171921 4.655247 4.199074 4.177460 2.860889 19 O 4.405198 3.099247 2.802838 2.933963 2.471871 20 H 1.093895 2.133203 2.688779 3.174510 4.433222 21 H 1.094725 2.141363 2.733220 3.147647 4.458933 22 H 1.094056 2.199296 3.313613 2.567530 4.019945 23 H 2.570096 2.054033 3.165431 1.010341 2.137454 24 H 4.051692 2.612450 2.559712 2.070706 1.093331 25 H 4.867170 3.714508 4.030617 2.799682 2.163551 26 H 6.742680 5.338251 5.132884 4.647777 3.453958 27 H 7.618483 6.213063 6.189589 5.229055 3.802810 28 H 5.030696 4.091526 4.799019 2.735759 2.172355 29 H 5.724282 4.884516 5.512908 3.742753 3.215845 30 H 6.712809 5.640197 6.090394 4.424408 3.547509 31 H 7.985062 6.739069 6.907751 5.667303 4.525950 32 H 8.836565 8.153034 8.926657 6.816496 6.320989 33 H 10.847615 9.809898 10.212784 8.572717 7.622208 34 H 7.126900 5.609813 5.123427 5.103565 3.738281 35 H 3.895830 2.533684 1.947761 2.713871 2.427247 6 7 8 9 10 6 C 0.000000 7 C 1.541631 0.000000 8 C 2.538545 1.544928 0.000000 9 O 2.875497 2.456067 1.426655 0.000000 10 C 2.499726 2.895463 2.423124 1.418987 0.000000 11 O 3.725029 4.140736 3.594658 2.269401 1.391984 12 C 3.212280 2.561005 1.530469 2.464161 3.123856 13 O 4.493909 3.792658 2.398464 2.844188 3.687555 14 P 5.707248 5.199000 3.921028 4.283702 4.867856 15 O 6.979531 6.388367 4.973052 5.120713 5.801815 16 O 5.444748 5.388236 4.305903 4.436239 4.527970 17 O 6.023071 5.423962 4.443133 5.222008 5.831442 18 O 2.370500 1.419023 2.444230 2.956482 3.481689 19 O 1.404276 2.441555 3.790078 4.206347 3.774958 20 H 5.388078 6.695443 7.340937 6.641624 5.422283 21 H 4.959764 6.429550 7.246689 6.834346 5.597977 22 H 4.918608 6.348011 6.795521 6.111615 4.739507 23 H 3.133560 4.438761 4.644462 3.968578 2.576964 24 H 2.158366 2.694497 3.210725 2.653992 2.136763 25 H 1.102054 2.150915 2.757902 3.187950 2.696631 26 H 2.158228 1.101807 2.179505 3.391692 3.867660 27 H 3.466615 2.162874 1.096991 1.996768 3.288369 28 H 2.749825 3.302675 2.726956 2.067737 1.108952 29 H 4.399715 4.591023 3.728555 2.342014 1.914611 30 H 2.986806 2.890091 2.195033 2.782889 2.919653 31 H 3.606683 2.772402 2.165832 3.396958 4.095284 32 H 6.286261 6.285909 5.147476 5.109632 5.132394 33 H 6.974040 6.304925 5.282156 6.039539 6.716518 34 H 3.229108 1.959147 2.626596 3.295022 4.120978 35 H 1.947932 2.937254 4.249749 4.425078 3.908046 11 12 13 14 15 11 O 0.000000 12 C 4.341804 0.000000 13 O 4.594583 1.442120 0.000000 14 P 5.674055 2.652814 1.591230 0.000000 15 O 6.357430 3.934225 2.597094 1.474951 0.000000 16 O 5.284661 3.023605 2.506724 1.621425 2.613457 17 O 6.856727 3.001056 2.515671 1.620045 2.611241 18 O 4.422118 3.790721 4.819266 6.338119 7.386350 19 O 4.847218 4.445341 5.802253 6.975666 8.297946 20 H 5.176909 8.108981 9.003593 10.013852 11.041251 21 H 5.750522 7.790296 8.847170 9.745423 10.922977 22 H 4.605160 7.262771 8.095405 8.893044 9.931913 23 H 2.772852 5.057031 5.849413 6.705657 7.759642 24 H 2.608013 4.414912 5.301824 6.678996 7.680651 25 H 3.998929 2.865772 4.173645 5.148176 6.504704 26 H 5.175036 2.686343 4.011669 5.275548 6.541295 27 H 4.253138 2.123601 2.553446 4.122759 4.967103 28 H 2.060853 2.842639 3.374122 4.270131 5.292352 29 H 0.971789 4.329130 4.267864 5.246904 5.738459 30 H 4.164764 1.093818 2.077664 2.831878 4.218938 31 H 5.369286 1.095315 2.075553 2.986636 4.293837 32 H 5.695126 3.943446 3.248431 2.148256 2.608292 33 H 7.681976 3.901691 3.236879 2.148307 2.602591 34 H 5.016781 3.949554 4.827143 6.369522 7.321350 35 H 4.759129 5.121144 6.401287 7.653668 8.912198 16 17 18 19 20 16 O 0.000000 17 O 2.548195 0.000000 18 O 6.643972 6.642931 0.000000 19 O 6.675886 7.105965 2.813181 0.000000 20 H 9.196799 10.765629 6.632203 5.148434 0.000000 21 H 8.830332 10.273503 6.609607 4.472865 1.763143 22 H 7.882417 9.649656 6.657201 4.940164 1.781565 23 H 5.825976 7.503855 4.979136 3.702531 3.371214 24 H 6.484147 7.389342 2.472769 2.780406 4.431499 25 H 4.687791 5.377876 3.315717 2.016077 5.766973 26 H 5.553008 5.163247 2.081620 2.673864 7.467665 27 H 4.865319 4.594342 2.600664 4.583559 8.188345 28 H 3.642418 5.222230 4.216612 4.040019 5.763109 29 H 4.952471 6.576752 4.930008 5.627252 6.080568 30 H 2.576673 3.208792 4.236515 4.201792 7.575674 31 H 3.553309 2.727728 4.000601 4.616969 8.805132 32 H 0.971577 3.164938 7.503400 7.529483 9.667287 33 H 3.194571 0.971715 7.471783 8.050450 11.717294 34 H 6.903885 6.607270 0.969190 3.687242 7.556531 35 H 7.350603 7.911917 2.885851 0.978225 4.490061 21 22 23 24 25 21 H 0.000000 22 H 1.783716 0.000000 23 H 3.298112 2.249080 0.000000 24 H 4.745957 4.441878 2.906343 0.000000 25 H 5.123399 4.968710 3.101421 3.058490 0.000000 26 H 6.993229 7.073463 5.226229 3.718605 2.451075 27 H 8.194567 7.767250 5.644904 3.864635 3.795499 28 H 5.702290 4.752941 2.516842 3.059542 2.478752 29 H 6.669687 5.432838 3.589369 3.441044 4.574305 30 H 7.130888 6.554081 4.390360 4.378940 2.319185 31 H 8.341018 7.997398 5.860812 5.091015 3.236042 32 H 9.360132 8.280951 6.313102 7.179147 5.531733 33 H 11.238934 10.588068 8.439842 8.296608 6.346638 34 H 7.575086 7.602238 5.869940 3.321595 4.066519 35 H 4.014790 4.588529 3.629543 2.421609 2.761195 26 27 28 29 30 26 H 0.000000 27 H 2.598971 0.000000 28 H 4.074485 3.704575 0.000000 29 H 5.585117 4.249213 2.349927 0.000000 30 H 3.052233 3.060204 2.302293 4.242861 0.000000 31 H 2.446572 2.479185 3.833510 5.402657 1.776452 32 H 6.503378 5.669276 4.228545 5.258544 3.505882 33 H 6.012562 5.306760 6.121779 7.329781 4.170804 34 H 2.337020 2.369972 4.845887 5.388439 4.605199 35 H 3.372170 4.979664 4.362915 5.618236 4.920029 31 32 33 34 35 31 H 0.000000 32 H 4.501572 0.000000 33 H 3.583830 3.597843 0.000000 34 H 4.026598 7.765840 7.358932 0.000000 35 H 5.395416 8.166215 8.857052 3.805512 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.083184 -2.005247 -0.878618 2 6 0 4.228855 -0.846166 -0.397654 3 8 0 4.719929 0.257464 -0.152522 4 7 0 2.899360 -1.100561 -0.254065 5 6 0 1.986069 -0.112088 0.304100 6 6 0 1.526886 0.948153 -0.721162 7 6 0 0.613855 1.956460 0.004316 8 6 0 -0.565513 1.229832 0.688354 9 8 0 -0.110558 0.151615 1.504325 10 6 0 0.746822 -0.797209 0.889380 11 8 0 1.146559 -1.702374 1.868412 12 6 0 -1.654636 0.807650 -0.300539 13 8 0 -2.755251 0.276950 0.465434 14 15 0 -3.979924 -0.467086 -0.226373 15 8 0 -5.049998 -0.919727 0.682218 16 8 0 -3.248073 -1.645308 -1.066140 17 8 0 -4.450026 0.581147 -1.368633 18 8 0 1.429021 2.616256 0.960243 19 8 0 2.584416 1.586612 -1.388988 20 1 0 5.888865 -2.163922 -0.155911 21 1 0 5.548579 -1.733688 -1.831553 22 1 0 4.527182 -2.939144 -1.003745 23 1 0 2.539772 -2.009608 -0.509248 24 1 0 2.504418 0.395464 1.122072 25 1 0 0.924664 0.447197 -1.496337 26 1 0 0.228733 2.672221 -0.739557 27 1 0 -1.036882 1.917512 1.401304 28 1 0 0.193097 -1.318378 0.082196 29 1 0 0.341444 -1.993631 2.328121 30 1 0 -1.306687 0.047819 -1.006248 31 1 0 -2.002343 1.676660 -0.869430 32 1 0 -3.740585 -2.474953 -0.951765 33 1 0 -5.415353 0.686449 -1.332774 34 1 0 0.896948 3.287518 1.413711 35 1 0 3.390210 1.503299 -0.840646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6743319 0.1575135 0.1467877 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1805.5732065825 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65377105 A.U. after 11 cycles Convg = 0.5577D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003281381 RMS 0.000355454 Step number 14 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00201 0.00235 0.00581 0.00794 0.00967 Eigenvalues --- 0.01146 0.01346 0.01388 0.01465 0.01792 Eigenvalues --- 0.02137 0.02790 0.02859 0.03042 0.03069 Eigenvalues --- 0.03865 0.04354 0.04538 0.04757 0.04967 Eigenvalues --- 0.05226 0.05282 0.05359 0.05488 0.05645 Eigenvalues --- 0.05865 0.06165 0.06451 0.06625 0.06945 Eigenvalues --- 0.06983 0.07239 0.07435 0.08057 0.09234 Eigenvalues --- 0.10563 0.11618 0.12670 0.13761 0.14274 Eigenvalues --- 0.14391 0.14645 0.15125 0.15835 0.15991 Eigenvalues --- 0.16001 0.16001 0.16011 0.16049 0.16141 Eigenvalues --- 0.16329 0.16691 0.17026 0.18058 0.18998 Eigenvalues --- 0.19781 0.20298 0.21135 0.21852 0.22049 Eigenvalues --- 0.23522 0.24955 0.25273 0.25473 0.26057 Eigenvalues --- 0.26783 0.27384 0.27525 0.34149 0.34194 Eigenvalues --- 0.34256 0.34304 0.34326 0.34379 0.34428 Eigenvalues --- 0.34527 0.34641 0.34691 0.35928 0.38196 Eigenvalues --- 0.38393 0.38703 0.41226 0.41399 0.41742 Eigenvalues --- 0.45797 0.49448 0.50946 0.51327 0.53307 Eigenvalues --- 0.61354 0.62116 0.70047 0.76902 0.79938 Eigenvalues --- 0.88629 0.94234 0.99482 1.031571000.00000 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 Cosine: 0.552 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.27406 -0.27406 Cosine: 0.993 > 0.970 Length: 1.007 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.04442611 RMS(Int)= 0.00153558 Iteration 2 RMS(Cart)= 0.00299895 RMS(Int)= 0.00051945 Iteration 3 RMS(Cart)= 0.00000655 RMS(Int)= 0.00051944 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051944 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86882 -0.00000 0.00088 0.00384 0.00472 2.87354 R2 2.06716 0.00012 -0.00007 0.00024 0.00017 2.06733 R3 2.06873 -0.00020 0.00004 -0.00045 -0.00040 2.06833 R4 2.06747 0.00012 -0.00002 -0.00014 -0.00017 2.06730 R5 2.32923 -0.00018 -0.00069 -0.00031 -0.00100 2.32823 R6 2.57231 -0.00037 0.00099 0.00082 0.00182 2.57413 R7 2.75325 0.00002 0.00078 0.00778 0.00856 2.76182 R8 1.90927 -0.00048 0.00018 0.00079 0.00097 1.91024 R9 2.91907 -0.00050 0.00034 -0.00312 -0.00278 2.91629 R10 2.89546 0.00018 -0.00062 -0.00163 -0.00225 2.89321 R11 2.06610 0.00009 0.00012 0.00102 0.00114 2.06723 R12 2.91326 0.00019 -0.00013 0.00290 0.00277 2.91603 R13 2.65370 -0.00012 -0.00027 -0.00339 -0.00367 2.65003 R14 2.08258 0.00003 -0.00013 0.00062 0.00049 2.08307 R15 2.91949 0.00021 -0.00031 -0.00025 -0.00055 2.91894 R16 2.68156 0.00035 0.00027 0.00094 0.00121 2.68277 R17 2.08211 -0.00015 -0.00003 -0.00057 -0.00060 2.08151 R18 2.69599 -0.00000 -0.00012 0.00059 0.00046 2.69645 R19 2.89217 -0.00005 0.00008 -0.00033 -0.00024 2.89192 R20 2.07301 -0.00010 0.00001 -0.00019 -0.00018 2.07283 R21 2.68150 0.00002 0.00001 -0.00292 -0.00291 2.67859 R22 2.63047 0.00094 -0.00013 0.00129 0.00116 2.63163 R23 2.09562 -0.00019 -0.00002 0.00015 0.00013 2.09575 R24 1.83641 0.00010 0.00007 0.00017 0.00024 1.83665 R25 2.72521 0.00040 0.00114 0.00342 0.00456 2.72977 R26 2.06702 -0.00003 0.00007 0.00046 0.00053 2.06755 R27 2.06985 0.00010 -0.00017 0.00001 -0.00016 2.06969 R28 3.00699 0.00328 0.00269 0.01654 0.01923 3.02622 R29 2.78725 -0.00009 -0.00003 0.00089 0.00086 2.78811 R30 3.06405 0.00114 0.00171 0.00151 0.00321 3.06726 R31 3.06144 0.00132 0.00179 0.00192 0.00371 3.06515 R32 1.83601 -0.00050 0.00084 0.00421 0.00505 1.84106 R33 1.83628 -0.00052 0.00086 0.00435 0.00521 1.84148 R34 1.83150 0.00010 0.00005 0.00030 0.00035 1.83185 R35 1.84858 0.00012 -0.00045 0.00041 -0.00004 1.84854 A1 1.89222 0.00025 -0.00072 -0.00168 -0.00240 1.88982 A2 1.90247 -0.00027 0.00062 0.00060 0.00122 1.90370 A3 1.98447 0.00020 -0.00011 -0.00049 -0.00059 1.98387 A4 1.87336 0.00005 0.00004 0.00025 0.00029 1.87365 A5 1.90291 -0.00019 0.00014 0.00066 0.00080 1.90371 A6 1.90524 -0.00005 0.00003 0.00068 0.00071 1.90595 A7 2.12049 0.00013 -0.00021 -0.00069 -0.00090 2.11958 A8 2.02681 0.00026 -0.00072 0.00051 -0.00022 2.02659 A9 2.13588 -0.00039 0.00094 0.00018 0.00112 2.13701 A10 2.12452 0.00045 0.00089 -0.00008 -0.00321 2.12131 A11 2.08188 -0.00012 -0.00049 -0.00073 -0.00533 2.07656 A12 2.07612 -0.00036 -0.00058 -0.00446 -0.00908 2.06704 A13 1.97984 -0.00040 0.00022 -0.00222 -0.00200 1.97784 A14 1.92833 0.00022 -0.00140 -0.00595 -0.00734 1.92099 A15 1.88009 0.00025 0.00037 0.00513 0.00551 1.88559 A16 1.89654 0.00010 0.00070 0.00237 0.00305 1.89959 A17 1.89533 -0.00005 0.00017 -0.00138 -0.00122 1.89411 A18 1.88099 -0.00012 -0.00005 0.00234 0.00229 1.88329 A19 1.88876 0.00008 0.00087 -0.00024 0.00061 1.88937 A20 1.98651 -0.00034 0.00079 0.00119 0.00198 1.98850 A21 1.89368 0.00001 -0.00044 -0.00314 -0.00359 1.89009 A22 1.95243 0.00012 -0.00167 -0.00390 -0.00556 1.94687 A23 1.88040 -0.00007 0.00058 0.00078 0.00136 1.88176 A24 1.85843 0.00021 -0.00012 0.00536 0.00524 1.86367 A25 1.93141 -0.00010 -0.00005 0.00006 -0.00001 1.93141 A26 1.85553 0.00047 -0.00117 0.00311 0.00194 1.85748 A27 1.89040 -0.00014 0.00010 -0.00291 -0.00281 1.88759 A28 1.93794 -0.00032 0.00009 -0.00155 -0.00146 1.93648 A29 1.91520 0.00018 0.00062 0.00102 0.00164 1.91684 A30 1.93216 -0.00008 0.00037 0.00027 0.00064 1.93280 A31 1.94471 0.00003 -0.00030 -0.00158 -0.00189 1.94282 A32 1.96806 0.00009 -0.00079 -0.00092 -0.00171 1.96635 A33 1.89752 -0.00001 0.00027 0.00273 0.00301 1.90052 A34 1.96927 -0.00010 0.00040 -0.00044 -0.00005 1.96922 A35 1.81222 -0.00004 0.00014 -0.00156 -0.00141 1.81081 A36 1.86197 0.00003 0.00040 0.00209 0.00249 1.86446 A37 2.03775 -0.00020 -0.00010 -0.00201 -0.00214 2.03562 A38 1.93397 0.00011 0.00026 0.00260 0.00285 1.93682 A39 1.90410 0.00006 -0.00034 -0.00169 -0.00203 1.90207 A40 1.91341 0.00018 0.00013 -0.00025 -0.00012 1.91329 A41 1.87918 -0.00001 0.00008 0.00087 0.00095 1.88014 A42 1.90497 -0.00021 -0.00004 -0.00041 -0.00045 1.90451 A43 1.92808 -0.00012 -0.00008 -0.00110 -0.00118 1.92690 A44 1.86470 0.00003 0.00015 0.00197 0.00212 1.86682 A45 1.87699 0.00001 -0.00032 -0.00023 -0.00055 1.87644 A46 1.96289 -0.00003 0.00063 0.00082 0.00145 1.96434 A47 1.92053 -0.00009 -0.00068 -0.00243 -0.00311 1.91741 A48 1.90691 -0.00001 0.00019 0.00319 0.00338 1.91029 A49 1.90240 0.00005 0.00031 -0.00015 0.00016 1.90256 A50 1.89338 0.00007 -0.00013 -0.00116 -0.00129 1.89209 A51 2.12767 -0.00017 -0.00092 -0.00536 -0.00628 2.12139 A52 2.01978 -0.00034 -0.00102 -0.01085 -0.01188 2.00790 A53 1.79011 0.00015 -0.00037 0.00373 0.00338 1.79349 A54 1.80013 0.00017 -0.00076 0.00453 0.00378 1.80391 A55 2.00811 0.00017 0.00096 0.00643 0.00740 2.01551 A56 2.00687 0.00023 0.00104 0.00721 0.00827 2.01514 A57 1.80902 -0.00040 -0.00003 -0.01170 -0.01172 1.79731 A58 1.90787 0.00019 0.00149 0.00121 0.00271 1.91058 A59 1.90961 0.00027 0.00160 0.00251 0.00411 1.91372 A60 1.89849 -0.00005 -0.00008 -0.00079 -0.00086 1.89762 A61 1.89129 -0.00085 0.00104 0.00108 0.00212 1.89341 D1 0.96600 -0.00008 0.00209 0.00113 0.00322 0.96922 D2 -2.17430 0.00011 -0.00015 0.00358 0.00342 -2.17088 D3 -1.06802 -0.00013 0.00210 0.00143 0.00353 -1.06449 D4 2.07487 0.00005 -0.00014 0.00388 0.00374 2.07861 D5 3.08538 -0.00001 0.00167 0.00045 0.00212 3.08750 D6 -0.05492 0.00018 -0.00057 0.00290 0.00233 -0.05259 D7 3.05149 -0.00037 -0.00152 -0.07102 -0.07250 2.97899 D8 -0.05065 0.00035 0.00892 0.08670 0.09558 0.04493 D9 -0.08880 -0.00018 -0.00378 -0.06855 -0.07229 -0.16109 D10 3.09225 0.00054 0.00666 0.08917 0.09579 -3.09515 D11 1.42017 -0.00007 0.00724 0.00262 0.00964 1.42981 D12 -2.72856 -0.00006 0.00726 -0.00033 0.00673 -2.72183 D13 -0.67812 0.00007 0.00664 0.00220 0.00863 -0.66949 D14 -1.76075 -0.00078 -0.00316 -0.15451 -0.15747 -1.91822 D15 0.37371 -0.00077 -0.00314 -0.15746 -0.16038 0.21333 D16 2.42415 -0.00064 -0.00376 -0.15493 -0.15849 2.26566 D17 -3.10516 -0.00006 -0.00352 -0.01327 -0.01679 -3.12195 D18 -0.92311 -0.00009 -0.00447 -0.01769 -0.02216 -0.94528 D19 1.14230 -0.00003 -0.00443 -0.01237 -0.01680 1.12550 D20 1.02603 -0.00015 -0.00239 -0.00583 -0.00821 1.01782 D21 -3.07511 -0.00017 -0.00333 -0.01025 -0.01359 -3.08870 D22 -1.00970 -0.00012 -0.00330 -0.00493 -0.00823 -1.01793 D23 -1.01554 -0.00004 -0.00280 -0.00915 -0.01195 -1.02749 D24 1.16651 -0.00006 -0.00375 -0.01358 -0.01733 1.14918 D25 -3.05126 -0.00000 -0.00371 -0.00826 -0.01197 -3.06323 D26 3.08206 0.00034 0.00210 0.00826 0.01037 3.09243 D27 1.01609 0.00025 0.00207 0.00668 0.00875 1.02484 D28 -1.09738 0.00026 0.00230 0.00924 0.01154 -1.08584 D29 -1.01854 0.00005 0.00192 0.00309 0.00502 -1.01352 D30 -3.08451 -0.00003 0.00189 0.00151 0.00340 -3.08111 D31 1.08521 -0.00003 0.00212 0.00407 0.00619 1.09140 D32 1.03218 -0.00002 0.00247 0.00401 0.00648 1.03866 D33 -1.03379 -0.00010 0.00243 0.00243 0.00487 -1.02892 D34 3.13592 -0.00010 0.00266 0.00500 0.00766 -3.13960 D35 -0.97319 0.00004 0.00121 0.00113 0.00234 -0.97085 D36 1.13290 -0.00012 0.00057 0.00119 0.00176 1.13466 D37 -3.07325 -0.00004 0.00042 0.00168 0.00210 -3.07115 D38 3.10789 0.00034 0.00072 0.00251 0.00323 3.11113 D39 -1.06920 0.00018 0.00008 0.00258 0.00265 -1.06655 D40 1.00784 0.00026 -0.00007 0.00307 0.00300 1.01083 D41 1.07110 0.00005 0.00145 -0.00229 -0.00084 1.07027 D42 -3.10599 -0.00010 0.00081 -0.00222 -0.00142 -3.10741 D43 -1.02895 -0.00002 0.00066 -0.00173 -0.00107 -1.03003 D44 -0.39137 -0.00018 -0.01450 0.07545 0.06096 -0.33040 D45 1.75628 -0.00025 -0.01405 0.07296 0.05891 1.81519 D46 -2.47689 -0.00014 -0.01433 0.07503 0.06069 -2.41619 D47 0.89785 0.00014 0.00077 0.00426 0.00503 0.90288 D48 -1.33741 0.00019 0.00114 0.00694 0.00808 -1.32934 D49 2.88468 0.00011 0.00094 0.00310 0.00404 2.88872 D50 -1.15847 -0.00018 0.00220 0.00133 0.00354 -1.15494 D51 2.88945 -0.00013 0.00257 0.00402 0.00658 2.89603 D52 0.82835 -0.00021 0.00237 0.00018 0.00255 0.83090 D53 2.98304 0.00002 0.00125 0.00134 0.00259 2.98562 D54 0.74777 0.00006 0.00162 0.00402 0.00563 0.75341 D55 -1.31332 -0.00001 0.00142 0.00018 0.00160 -1.31173 D56 3.10069 -0.00007 -0.00274 -0.02045 -0.02318 3.07751 D57 -1.08062 -0.00008 -0.00347 -0.01933 -0.02281 -1.10343 D58 1.05122 -0.00013 -0.00237 -0.01892 -0.02129 1.02993 D59 -0.92079 -0.00017 -0.00172 -0.00455 -0.00627 -0.92705 D60 1.31383 -0.00011 -0.00272 -0.00749 -0.01021 1.30362 D61 -2.96021 -0.00015 -0.00198 -0.00613 -0.00811 -2.96832 D62 -3.03493 -0.00003 -0.00173 -0.00453 -0.00627 -3.04120 D63 1.14803 -0.00001 -0.00215 -0.00884 -0.01099 1.13704 D64 -0.96491 -0.00001 -0.00193 -0.00620 -0.00814 -0.97304 D65 1.02592 -0.00006 -0.00098 -0.00121 -0.00219 1.02373 D66 -1.07431 -0.00004 -0.00140 -0.00551 -0.00691 -1.08122 D67 3.09594 -0.00004 -0.00118 -0.00288 -0.00406 3.09188 D68 -0.95310 0.00002 -0.00159 -0.00035 -0.00194 -0.95504 D69 -3.05333 0.00005 -0.00201 -0.00465 -0.00666 -3.05998 D70 1.11692 0.00005 -0.00179 -0.00202 -0.00381 1.11311 D71 0.98940 -0.00001 0.00039 0.00071 0.00110 0.99051 D72 3.07043 0.00011 0.00017 0.00070 0.00087 3.07130 D73 -1.11935 -0.00016 0.00010 -0.00035 -0.00025 -1.11961 D74 2.96270 0.00003 0.00127 0.00739 0.00866 2.97136 D75 0.86272 -0.00013 0.00111 0.00471 0.00583 0.86855 D76 -1.21598 0.00021 0.00116 0.00532 0.00648 -1.20950 D77 -2.97544 -0.00010 -0.00509 0.03681 0.03173 -2.94371 D78 -0.84017 -0.00013 -0.00440 0.03957 0.03517 -0.80500 D79 1.22611 -0.00002 -0.00426 0.03993 0.03567 1.26177 D80 -3.11070 -0.00023 -0.00195 -0.00135 -0.00330 -3.11400 D81 0.97183 -0.00034 -0.00225 -0.00557 -0.00781 0.96402 D82 -0.90398 -0.00002 -0.00187 0.00440 0.00252 -0.90146 D83 2.37944 -0.00006 0.00726 -0.08499 -0.07773 2.30171 D84 0.17125 0.00015 0.00823 -0.07803 -0.06980 0.10145 D85 -2.03475 0.00005 0.00631 -0.08252 -0.07621 -2.11096 D86 -2.31523 0.00021 -0.00651 0.09835 0.09183 -2.22341 D87 -0.10029 0.00005 -0.00772 0.09256 0.08484 -0.01545 D88 2.10649 0.00012 -0.00586 0.09656 0.09071 2.19719 Item Value Threshold Converged? Maximum Force 0.003281 0.002500 NO RMS Force 0.000355 0.001667 YES Maximum Displacement 0.239941 0.010000 NO RMS Displacement 0.043272 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520610 0.000000 3 O 2.405159 1.232046 0.000000 4 N 2.447710 1.362172 2.274645 0.000000 5 C 3.819691 2.464617 2.801205 1.461491 0.000000 6 C 4.655167 3.263449 3.296975 2.510647 1.543234 7 C 6.062235 4.602552 4.450103 3.829917 2.500889 8 C 6.701149 5.340146 5.448189 4.278998 2.908162 9 O 6.094994 4.843261 5.125626 3.703533 2.430350 10 C 4.819672 3.708295 4.248911 2.452615 1.531022 11 O 4.764647 3.910904 4.567443 2.813971 2.381234 12 C 7.322658 6.099162 6.383452 4.918709 3.793517 13 O 8.256935 7.110300 7.491772 5.842332 4.750161 14 P 9.164799 8.171886 8.692355 6.854739 5.971543 15 O 10.248891 9.293603 9.843775 7.952887 7.062751 16 O 8.253885 7.461959 8.160375 6.134535 5.565251 17 O 9.845633 8.800230 9.212262 7.564077 6.660264 18 O 6.197492 4.679044 4.230456 4.192778 2.865433 19 O 4.464376 3.114328 2.769636 2.944405 2.470611 20 H 1.093986 2.133674 2.688911 3.174593 4.414749 21 H 1.094513 2.144288 2.734166 3.152201 4.480648 22 H 1.093967 2.201038 3.314343 2.569555 4.019200 23 H 2.567204 2.052203 3.164544 1.010855 2.136490 24 H 4.039134 2.617248 2.585485 2.079106 1.093933 25 H 4.896105 3.706507 3.993401 2.788687 2.159772 26 H 6.776268 5.346127 5.123695 4.648140 3.452361 27 H 7.624989 6.223839 6.212287 5.232399 3.805878 28 H 5.020044 4.081552 4.792255 2.724375 2.171274 29 H 5.673763 4.873867 5.532783 3.736504 3.215565 30 H 6.706895 5.615340 6.054697 4.395859 3.532564 31 H 7.996843 6.730859 6.889624 5.651902 4.518261 32 H 8.687390 8.012018 8.796296 6.673411 6.214130 33 H 10.807802 9.760579 10.163088 8.516505 7.588028 34 H 7.153622 5.636835 5.159480 5.123376 3.749621 35 H 3.909431 2.518412 1.899375 2.697435 2.417278 6 7 8 9 10 6 C 0.000000 7 C 1.543096 0.000000 8 C 2.539503 1.544635 0.000000 9 O 2.876605 2.454443 1.426901 0.000000 10 C 2.500292 2.893375 2.420431 1.417449 0.000000 11 O 3.724093 4.138586 3.594102 2.269437 1.392599 12 C 3.206196 2.559199 1.530339 2.464213 3.115383 13 O 4.489551 3.793588 2.399791 2.843557 3.676373 14 P 5.692474 5.203243 3.927011 4.277291 4.837316 15 O 6.963241 6.387756 4.972516 5.108939 5.769045 16 O 5.408961 5.374805 4.297360 4.409368 4.471932 17 O 6.009973 5.441051 4.462070 5.226529 5.804508 18 O 2.373919 1.419660 2.443275 2.951389 3.478693 19 O 1.402336 2.436639 3.786167 4.202581 3.774343 20 H 5.390589 6.689147 7.320722 6.606336 5.390784 21 H 5.018719 6.490313 7.281799 6.844833 5.596697 22 H 4.956509 6.373070 6.795906 6.086533 4.713572 23 H 3.190281 4.470768 4.648446 3.936874 2.539842 24 H 2.156615 2.699664 3.218735 2.660119 2.137876 25 H 1.102312 2.153405 2.759889 3.191696 2.698863 26 H 2.157175 1.101489 2.180212 3.391260 3.865576 27 H 3.469545 2.164776 1.096896 1.995831 3.285831 28 H 2.754199 3.303144 2.723492 2.066137 1.109022 29 H 4.402147 4.593189 3.732740 2.346876 1.916672 30 H 2.974514 2.884346 2.196155 2.787147 2.913770 31 H 3.602501 2.770937 2.163389 3.395393 4.088169 32 H 6.219711 6.244961 5.106571 5.031876 5.020305 33 H 6.947967 6.293711 5.270655 6.023537 6.682877 34 H 3.231482 1.959269 2.635029 3.304771 4.129577 35 H 1.947626 2.959700 4.264260 4.430415 3.900382 11 12 13 14 15 11 O 0.000000 12 C 4.336808 0.000000 13 O 4.586724 1.444532 0.000000 14 P 5.642489 2.659275 1.601405 0.000000 15 O 6.322464 3.934820 2.596476 1.475407 0.000000 16 O 5.223003 3.028816 2.519357 1.623127 2.621414 17 O 6.829709 3.009690 2.528928 1.622008 2.620145 18 O 4.417607 3.789994 4.821236 6.346286 7.388980 19 O 4.844224 4.437895 5.796609 6.962366 8.282641 20 H 5.121249 8.087349 8.969564 9.951880 10.969261 21 H 5.715447 7.813184 8.851546 9.710257 10.876570 22 H 4.537813 7.262147 8.072095 8.834171 9.857338 23 H 2.676195 5.069385 5.834665 6.663838 7.699836 24 H 2.605272 4.414531 5.303469 6.666202 7.666023 25 H 4.000070 2.859042 4.167747 5.127034 6.483878 26 H 5.173076 2.687565 4.016377 5.289623 6.550078 27 H 4.252989 2.125306 2.557191 4.141410 4.977037 28 H 2.060606 2.830694 3.355038 4.223720 5.245587 29 H 0.971913 4.329984 4.264663 5.219484 5.705714 30 H 4.162757 1.094100 2.082391 2.824932 4.213383 31 H 5.364726 1.095230 2.077691 3.006666 4.304530 32 H 5.562651 3.932324 3.239669 2.153547 2.617818 33 H 7.650947 3.886051 3.222902 2.154864 2.616966 34 H 5.027383 3.956286 4.841312 6.395763 7.343528 35 H 4.745139 5.122254 6.403565 7.639971 8.897823 16 17 18 19 20 16 O 0.000000 17 O 2.539282 0.000000 18 O 6.628322 6.671506 0.000000 19 O 6.643122 7.094753 2.808699 0.000000 20 H 9.103651 10.710776 6.621075 5.173799 0.000000 21 H 8.752358 10.246944 6.676340 4.571455 1.763234 22 H 7.793019 9.600611 6.675316 5.012401 1.782074 23 H 5.760326 7.478395 4.993207 3.785561 3.344384 24 H 6.437202 7.385260 2.481583 2.771389 4.391093 25 H 4.651286 5.349062 3.319446 2.018466 5.775152 26 H 5.554757 5.191301 2.082379 2.666954 7.469428 27 H 4.868133 4.635085 2.602925 4.580825 8.166210 28 H 3.573510 5.173516 4.216370 4.046341 5.743726 29 H 4.897289 6.555494 4.929064 5.626939 6.019906 30 H 2.571353 3.186362 4.231777 4.189005 7.555005 31 H 3.578098 2.757810 4.000478 4.611496 8.793976 32 H 0.974249 3.190771 7.452497 7.470269 9.510417 33 H 3.225096 0.974471 7.467254 8.025624 11.664545 34 H 6.906559 6.655223 0.969373 3.675276 7.546647 35 H 7.300916 7.905515 2.924549 0.978203 4.474021 21 22 23 24 25 21 H 0.000000 22 H 1.783921 0.000000 23 H 3.320809 2.243256 0.000000 24 H 4.759276 4.419696 2.874266 0.000000 25 H 5.174995 5.014273 3.179018 3.055988 0.000000 26 H 7.065998 7.112394 5.275552 3.721364 2.451518 27 H 8.234080 7.763537 5.640105 3.878206 3.798013 28 H 5.701015 4.740003 2.508861 3.060427 2.485182 29 H 6.628417 5.356606 3.493347 3.442814 4.578714 30 H 7.142509 6.556314 4.414036 4.371967 2.305425 31 H 8.382091 8.013697 5.891522 5.092054 3.231418 32 H 9.222463 8.124892 6.181760 7.079188 5.473372 33 H 11.218401 10.547722 8.418759 8.277918 6.313367 34 H 7.642270 7.620870 5.884923 3.340947 4.068952 35 H 4.065187 4.607145 3.657945 2.416034 2.750183 26 27 28 29 30 26 H 0.000000 27 H 2.601553 0.000000 28 H 4.075194 3.699389 0.000000 29 H 5.588096 4.253137 2.348718 0.000000 30 H 3.047679 3.062563 2.295018 4.248335 0.000000 31 H 2.448506 2.477039 3.824722 5.403298 1.775786 32 H 6.490127 5.641119 4.108514 5.126980 3.488072 33 H 6.008338 5.305144 6.076145 7.304410 4.146633 34 H 2.329928 2.384031 4.853954 5.404429 4.607080 35 H 3.394737 5.004610 4.353603 5.609389 4.904323 31 32 33 34 35 31 H 0.000000 32 H 4.525014 0.000000 33 H 3.575830 3.679491 0.000000 34 H 4.028426 7.737422 7.366675 0.000000 35 H 5.403618 8.079408 8.838299 3.841318 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.046812 -2.075923 -0.807905 2 6 0 4.200007 -0.875684 -0.414708 3 8 0 4.701800 0.236382 -0.243106 4 7 0 2.866002 -1.106528 -0.264193 5 6 0 1.974482 -0.096550 0.302457 6 6 0 1.522166 0.963866 -0.723457 7 6 0 0.615114 1.980812 0.000576 8 6 0 -0.566895 1.263357 0.689059 9 8 0 -0.113451 0.190108 1.512814 10 6 0 0.734437 -0.766514 0.900343 11 8 0 1.135994 -1.667903 1.882983 12 6 0 -1.653296 0.834703 -0.299843 13 8 0 -2.755793 0.304685 0.468438 14 15 0 -3.960492 -0.485814 -0.230352 15 8 0 -5.028175 -0.932750 0.684595 16 8 0 -3.193690 -1.666431 -1.038249 17 8 0 -4.431442 0.518764 -1.413541 18 8 0 1.433567 2.640771 0.954527 19 8 0 2.580432 1.599745 -1.388496 20 1 0 5.842653 -2.192082 -0.066320 21 1 0 5.525373 -1.875697 -1.771672 22 1 0 4.480919 -3.009799 -0.874285 23 1 0 2.515970 -2.047959 -0.378264 24 1 0 2.507320 0.409139 1.113045 25 1 0 0.916685 0.461925 -1.495817 26 1 0 0.234594 2.694473 -0.747202 27 1 0 -1.037963 1.955172 1.398050 28 1 0 0.172513 -1.291007 0.100919 29 1 0 0.332817 -1.957488 2.347379 30 1 0 -1.302573 0.075536 -1.005331 31 1 0 -2.000693 1.702740 -0.870243 32 1 0 -3.629124 -2.519085 -0.857861 33 1 0 -5.391443 0.673291 -1.349411 34 1 0 0.909591 3.330153 1.390286 35 1 0 3.397833 1.468222 -0.867499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6638364 0.1590860 0.1477558 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1806.3514037588 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65414593 A.U. after 12 cycles Convg = 0.6898D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003156266 RMS 0.000506689 Step number 15 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 4.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00140 0.00234 0.00578 0.00713 0.00850 Eigenvalues --- 0.01151 0.01345 0.01364 0.01466 0.01837 Eigenvalues --- 0.02142 0.02793 0.02912 0.03038 0.03080 Eigenvalues --- 0.03861 0.04380 0.04553 0.04769 0.04955 Eigenvalues --- 0.05235 0.05280 0.05356 0.05485 0.05668 Eigenvalues --- 0.05869 0.06150 0.06452 0.06644 0.06943 Eigenvalues --- 0.07029 0.07242 0.07440 0.08064 0.09220 Eigenvalues --- 0.10543 0.11608 0.12790 0.13772 0.14317 Eigenvalues --- 0.14445 0.14645 0.15188 0.15822 0.15963 Eigenvalues --- 0.15999 0.16002 0.16018 0.16030 0.16160 Eigenvalues --- 0.16378 0.16668 0.17279 0.18020 0.19068 Eigenvalues --- 0.19824 0.20299 0.21156 0.21790 0.22094 Eigenvalues --- 0.23957 0.24871 0.25225 0.25562 0.26021 Eigenvalues --- 0.26786 0.27377 0.27570 0.34132 0.34227 Eigenvalues --- 0.34244 0.34305 0.34331 0.34372 0.34436 Eigenvalues --- 0.34527 0.34641 0.34684 0.36410 0.38183 Eigenvalues --- 0.38509 0.39095 0.41193 0.41387 0.41644 Eigenvalues --- 0.48256 0.50945 0.51327 0.51641 0.54509 Eigenvalues --- 0.62077 0.63615 0.70192 0.76903 0.85062 Eigenvalues --- 0.92870 0.94306 0.99483 1.048111000.00000 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 Cosine: 0.274 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02600068 RMS(Int)= 0.00099570 Iteration 2 RMS(Cart)= 0.00179035 RMS(Int)= 0.00039032 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00039032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87354 -0.00125 0.00000 -0.00010 -0.00010 2.87343 R2 2.06733 0.00010 0.00000 0.00022 0.00022 2.06756 R3 2.06833 -0.00012 0.00000 -0.00045 -0.00045 2.06788 R4 2.06730 0.00010 0.00000 0.00032 0.00032 2.06761 R5 2.32823 0.00048 0.00000 -0.00010 -0.00010 2.32813 R6 2.57413 -0.00102 0.00000 -0.00022 -0.00022 2.57392 R7 2.76182 -0.00077 0.00000 0.00359 0.00359 2.76541 R8 1.91024 -0.00087 0.00000 -0.00044 -0.00044 1.90980 R9 2.91629 0.00060 0.00000 -0.00052 -0.00052 2.91577 R10 2.89321 0.00054 0.00000 0.00019 0.00019 2.89341 R11 2.06723 0.00017 0.00000 0.00141 0.00141 2.06865 R12 2.91603 -0.00015 0.00000 0.00030 0.00030 2.91632 R13 2.65003 0.00065 0.00000 -0.00027 -0.00027 2.64976 R14 2.08307 0.00005 0.00000 0.00036 0.00036 2.08342 R15 2.91894 0.00026 0.00000 0.00070 0.00070 2.91964 R16 2.68277 -0.00012 0.00000 0.00056 0.00056 2.68333 R17 2.08151 -0.00005 0.00000 -0.00038 -0.00038 2.08114 R18 2.69645 0.00003 0.00000 0.00142 0.00141 2.69786 R19 2.89192 0.00007 0.00000 0.00057 0.00057 2.89249 R20 2.07283 -0.00015 0.00000 -0.00060 -0.00060 2.07223 R21 2.67859 0.00010 0.00000 -0.00190 -0.00189 2.67670 R22 2.63163 0.00130 0.00000 0.00393 0.00393 2.63556 R23 2.09575 -0.00040 0.00000 -0.00128 -0.00128 2.09447 R24 1.83665 -0.00010 0.00000 -0.00014 -0.00014 1.83651 R25 2.72977 -0.00115 0.00000 0.00012 0.00012 2.72989 R26 2.06755 -0.00032 0.00000 -0.00043 -0.00043 2.06712 R27 2.06969 0.00020 0.00000 0.00057 0.00057 2.07025 R28 3.02622 -0.00236 0.00000 0.00948 0.00948 3.03569 R29 2.78811 -0.00100 0.00000 -0.00021 -0.00021 2.78791 R30 3.06726 -0.00071 0.00000 -0.00058 -0.00058 3.06669 R31 3.06515 -0.00076 0.00000 -0.00027 -0.00027 3.06488 R32 1.84106 -0.00308 0.00000 -0.00075 -0.00075 1.84032 R33 1.84148 -0.00316 0.00000 -0.00075 -0.00075 1.84074 R34 1.83185 -0.00010 0.00000 -0.00011 -0.00011 1.83174 R35 1.84854 0.00079 0.00000 0.00118 0.00118 1.84972 A1 1.88982 0.00040 0.00000 0.00054 0.00054 1.89037 A2 1.90370 -0.00031 0.00000 -0.00031 -0.00031 1.90339 A3 1.98387 0.00018 0.00000 0.00099 0.00099 1.98487 A4 1.87365 0.00004 0.00000 0.00070 0.00070 1.87435 A5 1.90371 -0.00021 0.00000 -0.00019 -0.00019 1.90352 A6 1.90595 -0.00010 0.00000 -0.00172 -0.00172 1.90422 A7 2.11958 -0.00018 0.00000 -0.00137 -0.00140 2.11819 A8 2.02659 0.00023 0.00000 0.00111 0.00109 2.02768 A9 2.13701 -0.00006 0.00000 0.00028 0.00026 2.13726 A10 2.12131 0.00155 0.00000 0.00132 -0.00165 2.11966 A11 2.07656 -0.00078 0.00000 -0.01198 -0.01509 2.06147 A12 2.06704 -0.00087 0.00000 -0.01507 -0.01810 2.04894 A13 1.97784 0.00021 0.00000 -0.00009 -0.00012 1.97772 A14 1.92099 -0.00012 0.00000 -0.00646 -0.00646 1.91453 A15 1.88559 0.00011 0.00000 0.00770 0.00770 1.89330 A16 1.89959 -0.00027 0.00000 -0.00247 -0.00247 1.89712 A17 1.89411 0.00016 0.00000 0.00153 0.00152 1.89564 A18 1.88329 -0.00010 0.00000 -0.00002 -0.00001 1.88327 A19 1.88937 -0.00007 0.00000 -0.00139 -0.00138 1.88799 A20 1.98850 0.00011 0.00000 0.00332 0.00331 1.99180 A21 1.89009 0.00008 0.00000 -0.00213 -0.00213 1.88796 A22 1.94687 0.00001 0.00000 -0.00405 -0.00405 1.94283 A23 1.88176 -0.00017 0.00000 -0.00149 -0.00150 1.88026 A24 1.86367 0.00003 0.00000 0.00560 0.00560 1.86927 A25 1.93141 0.00024 0.00000 0.00093 0.00093 1.93234 A26 1.85748 0.00018 0.00000 0.00128 0.00129 1.85876 A27 1.88759 -0.00009 0.00000 -0.00196 -0.00196 1.88563 A28 1.93648 -0.00020 0.00000 -0.00240 -0.00239 1.93409 A29 1.91684 -0.00012 0.00000 0.00117 0.00117 1.91800 A30 1.93280 -0.00000 0.00000 0.00098 0.00098 1.93378 A31 1.94282 -0.00008 0.00000 -0.00148 -0.00148 1.94134 A32 1.96635 0.00034 0.00000 0.00177 0.00177 1.96813 A33 1.90052 -0.00009 0.00000 -0.00022 -0.00022 1.90031 A34 1.96922 -0.00010 0.00000 0.00151 0.00151 1.97074 A35 1.81081 0.00009 0.00000 -0.00092 -0.00092 1.80989 A36 1.86446 -0.00019 0.00000 -0.00095 -0.00095 1.86351 A37 2.03562 -0.00011 0.00000 -0.00321 -0.00321 2.03241 A38 1.93682 0.00009 0.00000 0.00160 0.00160 1.93842 A39 1.90207 -0.00027 0.00000 -0.00394 -0.00394 1.89813 A40 1.91329 0.00021 0.00000 0.00080 0.00079 1.91409 A41 1.88014 0.00004 0.00000 0.00188 0.00188 1.88202 A42 1.90451 0.00001 0.00000 0.00191 0.00191 1.90642 A43 1.92690 -0.00009 0.00000 -0.00227 -0.00227 1.92462 A44 1.86682 -0.00025 0.00000 -0.00112 -0.00112 1.86570 A45 1.87644 0.00015 0.00000 0.00003 0.00003 1.87647 A46 1.96434 -0.00016 0.00000 -0.00074 -0.00074 1.96360 A47 1.91741 0.00018 0.00000 -0.00008 -0.00008 1.91734 A48 1.91029 -0.00012 0.00000 0.00078 0.00078 1.91107 A49 1.90256 -0.00013 0.00000 0.00015 0.00015 1.90270 A50 1.89209 0.00008 0.00000 -0.00011 -0.00011 1.89199 A51 2.12139 -0.00039 0.00000 -0.00353 -0.00353 2.11785 A52 2.00790 0.00011 0.00000 -0.00766 -0.00766 2.00024 A53 1.79349 0.00032 0.00000 0.00465 0.00466 1.79814 A54 1.80391 0.00042 0.00000 0.00526 0.00527 1.80918 A55 2.01551 -0.00015 0.00000 0.00370 0.00371 2.01922 A56 2.01514 -0.00016 0.00000 0.00442 0.00443 2.01957 A57 1.79731 -0.00051 0.00000 -0.01043 -0.01042 1.78688 A58 1.91058 -0.00067 0.00000 0.00007 0.00007 1.91065 A59 1.91372 -0.00062 0.00000 0.00143 0.00143 1.91515 A60 1.89762 -0.00015 0.00000 -0.00249 -0.00249 1.89514 A61 1.89341 -0.00039 0.00000 0.00177 0.00177 1.89518 D1 0.96922 0.00002 0.00000 0.01221 0.01221 0.98143 D2 -2.17088 0.00004 0.00000 -0.00034 -0.00033 -2.17121 D3 -1.06449 -0.00008 0.00000 0.01125 0.01124 -1.05324 D4 2.07861 -0.00006 0.00000 -0.00130 -0.00130 2.07730 D5 3.08750 0.00016 0.00000 0.01301 0.01301 3.10051 D6 -0.05259 0.00018 0.00000 0.00046 0.00047 -0.05213 D7 2.97899 0.00009 0.00000 -0.04533 -0.04520 2.93378 D8 0.04493 0.00076 0.00000 0.10075 0.10063 0.14556 D9 -0.16109 0.00011 0.00000 -0.05801 -0.05790 -0.21899 D10 -3.09515 0.00078 0.00000 0.08807 0.08794 -3.00721 D11 1.42981 0.00050 0.00000 0.02120 0.02097 1.45079 D12 -2.72183 0.00021 0.00000 0.01317 0.01296 -2.70887 D13 -0.66949 0.00009 0.00000 0.01402 0.01378 -0.65571 D14 -1.91822 -0.00016 0.00000 -0.12377 -0.12354 -2.04175 D15 0.21333 -0.00045 0.00000 -0.13179 -0.13155 0.08177 D16 2.26566 -0.00057 0.00000 -0.13094 -0.13072 2.13494 D17 -3.12195 -0.00030 0.00000 -0.00909 -0.00909 -3.13104 D18 -0.94528 -0.00027 0.00000 -0.01309 -0.01309 -0.95837 D19 1.12550 -0.00010 0.00000 -0.00545 -0.00545 1.12004 D20 1.01782 -0.00009 0.00000 0.00109 0.00108 1.01890 D21 -3.08870 -0.00006 0.00000 -0.00291 -0.00291 -3.09161 D22 -1.01793 0.00010 0.00000 0.00473 0.00472 -1.01320 D23 -1.02749 0.00008 0.00000 0.00162 0.00162 -1.02587 D24 1.14918 0.00011 0.00000 -0.00237 -0.00238 1.14681 D25 -3.06323 0.00028 0.00000 0.00527 0.00526 -3.05797 D26 3.09243 -0.00015 0.00000 0.00106 0.00105 3.09348 D27 1.02484 -0.00009 0.00000 0.00025 0.00024 1.02508 D28 -1.08584 0.00006 0.00000 0.00499 0.00498 -1.08085 D29 -1.01352 -0.00016 0.00000 -0.00505 -0.00505 -1.01857 D30 -3.08111 -0.00010 0.00000 -0.00586 -0.00586 -3.08696 D31 1.09140 0.00006 0.00000 -0.00112 -0.00111 1.09029 D32 1.03866 -0.00016 0.00000 -0.00458 -0.00459 1.03407 D33 -1.02892 -0.00010 0.00000 -0.00540 -0.00540 -1.03432 D34 -3.13960 0.00005 0.00000 -0.00065 -0.00066 -3.14026 D35 -0.97085 -0.00005 0.00000 -0.00174 -0.00174 -0.97259 D36 1.13466 -0.00004 0.00000 -0.00332 -0.00332 1.13134 D37 -3.07115 0.00001 0.00000 -0.00249 -0.00249 -3.07364 D38 3.11113 -0.00014 0.00000 -0.00215 -0.00216 3.10897 D39 -1.06655 -0.00013 0.00000 -0.00373 -0.00373 -1.07028 D40 1.01083 -0.00008 0.00000 -0.00291 -0.00291 1.00792 D41 1.07027 -0.00008 0.00000 -0.00577 -0.00577 1.06449 D42 -3.10741 -0.00007 0.00000 -0.00735 -0.00735 -3.11476 D43 -1.03003 -0.00002 0.00000 -0.00653 -0.00653 -1.03655 D44 -0.33040 -0.00003 0.00000 0.03138 0.03139 -0.29901 D45 1.81519 -0.00004 0.00000 0.02887 0.02888 1.84407 D46 -2.41619 -0.00022 0.00000 0.02823 0.02822 -2.38797 D47 0.90288 0.00009 0.00000 0.00186 0.00185 0.90473 D48 -1.32934 0.00002 0.00000 -0.00042 -0.00042 -1.32976 D49 2.88872 0.00010 0.00000 -0.00019 -0.00018 2.88853 D50 -1.15494 -0.00015 0.00000 0.00118 0.00118 -1.15376 D51 2.89603 -0.00023 0.00000 -0.00110 -0.00110 2.89493 D52 0.83090 -0.00015 0.00000 -0.00086 -0.00086 0.83004 D53 2.98562 0.00006 0.00000 0.00075 0.00075 2.98637 D54 0.75341 -0.00002 0.00000 -0.00153 -0.00153 0.75188 D55 -1.31173 0.00007 0.00000 -0.00129 -0.00129 -1.31302 D56 3.07751 -0.00016 0.00000 -0.02227 -0.02227 3.05524 D57 -1.10343 0.00012 0.00000 -0.02171 -0.02171 -1.12514 D58 1.02993 -0.00016 0.00000 -0.02119 -0.02119 1.00874 D59 -0.92705 -0.00006 0.00000 -0.00182 -0.00182 -0.92887 D60 1.30362 0.00025 0.00000 0.00060 0.00060 1.30422 D61 -2.96832 0.00003 0.00000 -0.00035 -0.00035 -2.96867 D62 -3.04120 -0.00001 0.00000 -0.00103 -0.00103 -3.04223 D63 1.13704 0.00014 0.00000 -0.00157 -0.00157 1.13548 D64 -0.97304 0.00002 0.00000 -0.00088 -0.00088 -0.97393 D65 1.02373 -0.00010 0.00000 -0.00177 -0.00177 1.02195 D66 -1.08122 0.00005 0.00000 -0.00231 -0.00231 -1.08353 D67 3.09188 -0.00007 0.00000 -0.00162 -0.00162 3.09025 D68 -0.95504 -0.00004 0.00000 -0.00088 -0.00088 -0.95592 D69 -3.05998 0.00011 0.00000 -0.00142 -0.00142 -3.06140 D70 1.11311 -0.00001 0.00000 -0.00074 -0.00074 1.11238 D71 0.99051 0.00032 0.00000 0.00493 0.00494 0.99544 D72 3.07130 0.00006 0.00000 0.00222 0.00222 3.07353 D73 -1.11961 -0.00002 0.00000 0.00168 0.00168 -1.11793 D74 2.97136 0.00001 0.00000 0.00924 0.00923 2.98059 D75 0.86855 0.00003 0.00000 0.00846 0.00847 0.87702 D76 -1.20950 0.00004 0.00000 0.00632 0.00632 -1.20317 D77 -2.94371 0.00000 0.00000 0.01681 0.01681 -2.92690 D78 -0.80500 -0.00017 0.00000 0.01640 0.01640 -0.78860 D79 1.26177 -0.00022 0.00000 0.01681 0.01681 1.27858 D80 -3.11400 -0.00019 0.00000 -0.00631 -0.00631 -3.12031 D81 0.96402 -0.00032 0.00000 -0.00969 -0.00968 0.95434 D82 -0.90146 -0.00001 0.00000 -0.00159 -0.00161 -0.90306 D83 2.30171 0.00012 0.00000 -0.04871 -0.04870 2.25301 D84 0.10145 -0.00017 0.00000 -0.04479 -0.04480 0.05665 D85 -2.11096 0.00052 0.00000 -0.04484 -0.04485 -2.15581 D86 -2.22341 0.00003 0.00000 0.06262 0.06261 -2.16080 D87 -0.01545 0.00040 0.00000 0.05970 0.05971 0.04426 D88 2.19719 -0.00028 0.00000 0.05930 0.05931 2.25650 Item Value Threshold Converged? Maximum Force 0.003156 0.002500 NO RMS Force 0.000507 0.001667 YES Maximum Displacement 0.105328 0.010000 NO RMS Displacement 0.025483 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520556 0.000000 3 O 2.404136 1.231992 0.000000 4 N 2.448391 1.362057 2.274655 0.000000 5 C 3.817610 2.465058 2.805573 1.463391 0.000000 6 C 4.676415 3.273868 3.297049 2.511883 1.542959 7 C 6.076188 4.612018 4.459563 3.830786 2.499543 8 C 6.702719 5.344233 5.458906 4.278070 2.908839 9 O 6.080450 4.840681 5.137476 3.701553 2.430958 10 C 4.803569 3.702131 4.254184 2.448684 1.531125 11 O 4.721090 3.892698 4.572559 2.804963 2.379624 12 C 7.332596 6.104919 6.388900 4.917707 3.796826 13 O 8.255588 7.111269 7.497996 5.839334 4.752683 14 P 9.152075 8.161176 8.686498 6.839167 5.966809 15 O 10.222931 9.275515 9.835027 7.932250 7.052831 16 O 8.233777 7.440433 8.139492 6.109326 5.553057 17 O 9.846343 8.797550 9.211070 7.552263 6.661839 18 O 6.206645 4.690720 4.251923 4.196940 2.863305 19 O 4.510112 3.139715 2.771296 2.954745 2.472900 20 H 1.094105 2.134116 2.692266 3.175648 4.402227 21 H 1.094274 2.143836 2.728613 3.151920 4.488970 22 H 1.094134 2.201807 3.314508 2.571779 4.016940 23 H 2.558345 2.042998 3.155787 1.010621 2.126939 24 H 4.031126 2.621235 2.605863 2.086929 1.094680 25 H 4.922659 3.715064 3.986526 2.785291 2.158073 26 H 6.798603 5.357006 5.127962 4.647775 3.450291 27 H 7.622742 6.227533 6.226698 5.231611 3.805540 28 H 5.010211 4.074356 4.788949 2.716888 2.171442 29 H 5.625376 4.854439 5.538879 3.725214 3.214741 30 H 6.721165 5.620729 6.054655 4.394221 3.536721 31 H 8.016063 6.740824 6.895347 5.652554 4.521833 32 H 8.627003 7.954120 8.742431 6.613079 6.168241 33 H 10.806488 9.751800 10.151982 8.499931 7.577859 34 H 7.163674 5.650332 5.182358 5.131465 3.753568 35 H 3.931757 2.528923 1.894725 2.696573 2.417558 6 7 8 9 10 6 C 0.000000 7 C 1.543252 0.000000 8 C 2.540751 1.545006 0.000000 9 O 2.877782 2.454120 1.427648 0.000000 10 C 2.497936 2.889505 2.417818 1.416446 0.000000 11 O 3.722372 4.138022 3.595865 2.271853 1.394678 12 C 3.209739 2.561268 1.530638 2.466316 3.114537 13 O 4.492430 3.795192 2.400110 2.844908 3.675679 14 P 5.691316 5.206627 3.929192 4.275109 4.827560 15 O 6.958146 6.386531 4.969372 5.100131 5.754238 16 O 5.400470 5.371206 4.294470 4.402271 4.456229 17 O 6.016041 5.457011 4.475858 5.233798 5.799521 18 O 2.375417 1.419957 2.441821 2.947712 3.474067 19 O 1.402191 2.433306 3.784879 4.202993 3.774147 20 H 5.398334 6.686545 7.306862 6.577842 5.366146 21 H 5.056729 6.525500 7.301816 6.844784 5.589568 22 H 4.979906 6.385580 6.793794 6.065563 4.692988 23 H 3.227018 4.485599 4.647167 3.904986 2.505987 24 H 2.158052 2.698799 3.219223 2.659503 2.138502 25 H 1.102500 2.152551 2.757239 3.188728 2.691833 26 H 2.155696 1.101290 2.181246 3.391756 3.861608 27 H 3.470125 2.164705 1.096576 1.995532 3.283200 28 H 2.751253 3.299116 2.720675 2.066129 1.108347 29 H 4.401493 4.595689 3.737484 2.352695 1.917680 30 H 2.977662 2.885285 2.195726 2.789656 2.913754 31 H 3.606802 2.773827 2.163820 3.397354 4.087356 32 H 6.187479 6.219439 5.078942 4.988958 4.966545 33 H 6.939764 6.285336 5.258867 6.011382 6.667877 34 H 3.230961 1.957831 2.640950 3.314552 4.135696 35 H 1.949140 2.970519 4.274116 4.438551 3.901097 11 12 13 14 15 11 O 0.000000 12 C 4.338768 0.000000 13 O 4.588803 1.444596 0.000000 14 P 5.632389 2.661149 1.606421 0.000000 15 O 6.306163 3.932423 2.594341 1.475297 0.000000 16 O 5.205023 3.030611 2.527710 1.622821 2.624116 17 O 6.824189 3.018307 2.538007 1.621864 2.623577 18 O 4.416006 3.790317 4.820072 6.348456 7.385264 19 O 4.844716 4.439099 5.797627 6.960851 8.277556 20 H 5.071300 8.084005 8.955232 9.928959 10.932115 21 H 5.677939 7.840387 8.865849 9.711088 10.863811 22 H 4.482761 7.271177 8.067207 8.817407 9.824790 23 H 2.586368 5.093114 5.840618 6.666914 7.683361 24 H 2.605195 4.417288 5.304911 6.662534 7.656073 25 H 3.993252 2.859256 4.166960 5.120596 6.474399 26 H 5.172305 2.690660 4.019854 5.297872 6.554788 27 H 4.255551 2.124616 2.556957 4.148362 4.978264 28 H 2.060281 2.829804 3.355213 4.211678 5.230301 29 H 0.971839 4.332211 4.267158 5.207403 5.687101 30 H 4.164192 1.093873 2.082834 2.819378 4.206407 31 H 5.366890 1.095531 2.078080 3.015155 4.308806 32 H 5.498790 3.919332 3.230867 2.153039 2.620295 33 H 7.637536 3.873170 3.209214 2.155443 2.623836 34 H 5.040487 3.959085 4.846760 6.406444 7.350774 35 H 4.744965 5.129586 6.410757 7.640404 8.895080 16 17 18 19 20 16 O 0.000000 17 O 2.528366 0.000000 18 O 6.622801 6.689704 0.000000 19 O 6.635107 7.100147 2.808233 0.000000 20 H 9.077199 10.701739 6.611211 5.204903 0.000000 21 H 8.741016 10.263628 6.708577 4.638028 1.763592 22 H 7.772115 9.597904 6.679946 5.060982 1.782187 23 H 5.767761 7.501338 4.985876 3.841539 3.312435 24 H 6.425843 7.390967 2.478918 2.774837 4.368953 25 H 4.638743 5.347013 3.320196 2.022584 5.790305 26 H 5.556080 5.213313 2.083173 2.659732 7.474910 27 H 4.869439 4.657396 2.600139 4.578035 8.146400 28 H 3.556209 5.161852 4.211961 4.045679 5.728407 29 H 4.876145 6.548119 4.931688 5.628034 5.964873 30 H 2.566745 3.179833 4.232084 4.191044 7.558834 31 H 3.586275 2.777389 4.001828 4.612522 8.798615 32 H 0.973855 3.197939 7.420462 7.441816 9.442311 33 H 3.236903 0.974075 7.457239 8.016495 11.651037 34 H 6.909106 6.679799 0.969313 3.666029 7.537708 35 H 7.288562 7.913973 2.945124 0.978828 4.485750 21 22 23 24 25 21 H 0.000000 22 H 1.782770 0.000000 23 H 3.335099 2.237354 0.000000 24 H 4.764378 4.408307 2.838403 0.000000 25 H 5.217304 5.045868 3.239607 3.056116 0.000000 26 H 7.112191 7.135182 5.306553 3.719729 2.451125 27 H 8.252294 7.755761 5.628038 3.877195 3.795389 28 H 5.697171 4.729156 2.508595 3.060951 2.476946 29 H 6.585631 5.293540 3.405956 3.444933 4.570853 30 H 7.170773 6.572680 4.455128 4.375750 2.305215 31 H 8.421788 8.033302 5.927529 5.095062 3.234140 32 H 9.172211 8.061822 6.145497 7.031728 5.442169 33 H 11.234950 10.546324 8.438824 8.267067 6.303192 34 H 7.674325 7.626837 5.879783 3.346338 4.066949 35 H 4.103152 4.629783 3.681958 2.425602 2.748086 26 27 28 29 30 26 H 0.000000 27 H 2.602850 0.000000 28 H 4.070989 3.696789 0.000000 29 H 5.590489 4.260529 2.345027 0.000000 30 H 3.048613 3.061464 2.294905 4.247951 0.000000 31 H 2.453096 2.476132 3.823955 5.406140 1.775778 32 H 6.477221 5.618968 4.056180 5.056566 3.470627 33 H 6.004200 5.294308 6.061785 7.289809 4.133131 34 H 2.321598 2.391030 4.857677 5.424093 4.608694 35 H 3.401891 5.016813 4.349456 5.611516 4.907149 31 32 33 34 35 31 H 0.000000 32 H 4.528141 0.000000 33 H 3.566094 3.720045 0.000000 34 H 4.027331 7.716696 7.358410 0.000000 35 H 5.412389 8.041028 8.832767 3.856574 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.038005 -2.101925 -0.765996 2 6 0 4.193918 -0.885546 -0.419545 3 8 0 4.700600 0.229383 -0.285340 4 7 0 2.856207 -1.101879 -0.281969 5 6 0 1.974092 -0.086995 0.295437 6 6 0 1.519894 0.978654 -0.723788 7 6 0 0.614139 1.990576 0.009184 8 6 0 -0.567949 1.269495 0.694570 9 8 0 -0.112091 0.191407 1.511943 10 6 0 0.732935 -0.759266 0.888668 11 8 0 1.139278 -1.672237 1.861548 12 6 0 -1.658238 0.848375 -0.293752 13 8 0 -2.758318 0.313248 0.474571 14 15 0 -3.955621 -0.493159 -0.230242 15 8 0 -5.014756 -0.948735 0.690183 16 8 0 -3.179379 -1.663213 -1.043857 17 8 0 -4.436292 0.498003 -1.420619 18 8 0 1.432405 2.642705 0.969104 19 8 0 2.573866 1.624310 -1.385914 20 1 0 5.822633 -2.202406 -0.010133 21 1 0 5.530632 -1.932598 -1.728329 22 1 0 4.467431 -3.034223 -0.814931 23 1 0 2.525099 -2.056701 -0.288100 24 1 0 2.507455 0.413473 1.109919 25 1 0 0.910174 0.479262 -1.494733 26 1 0 0.234628 2.709264 -0.733984 27 1 0 -1.036757 1.956777 1.408952 28 1 0 0.170198 -1.277614 0.086748 29 1 0 0.336735 -1.971943 2.320428 30 1 0 -1.309531 0.094740 -1.005789 31 1 0 -2.007194 1.720923 -0.856849 32 1 0 -3.578328 -2.525835 -0.831452 33 1 0 -5.387387 0.686629 -1.327550 34 1 0 0.912478 3.341443 1.394556 35 1 0 3.399319 1.470153 -0.882955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6604977 0.1595291 0.1478610 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1806.2447219776 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65438399 A.U. after 11 cycles Convg = 0.6963D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004853101 RMS 0.000538326 Step number 16 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 3.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00125 0.00237 0.00521 0.00661 0.00840 Eigenvalues --- 0.01156 0.01343 0.01356 0.01469 0.01883 Eigenvalues --- 0.02211 0.02795 0.02908 0.03033 0.03096 Eigenvalues --- 0.03845 0.04404 0.04555 0.04785 0.04932 Eigenvalues --- 0.05257 0.05281 0.05361 0.05480 0.05671 Eigenvalues --- 0.05888 0.06136 0.06440 0.06654 0.06947 Eigenvalues --- 0.07054 0.07246 0.07421 0.08060 0.09203 Eigenvalues --- 0.10570 0.11606 0.12685 0.13774 0.14271 Eigenvalues --- 0.14404 0.14644 0.15158 0.15493 0.15932 Eigenvalues --- 0.16000 0.16002 0.16023 0.16099 0.16152 Eigenvalues --- 0.16372 0.16624 0.17208 0.17972 0.19100 Eigenvalues --- 0.19747 0.20294 0.21236 0.21739 0.22077 Eigenvalues --- 0.23722 0.25060 0.25284 0.25534 0.26083 Eigenvalues --- 0.26808 0.27354 0.27501 0.34174 0.34203 Eigenvalues --- 0.34238 0.34310 0.34331 0.34347 0.34436 Eigenvalues --- 0.34535 0.34643 0.34689 0.36001 0.38175 Eigenvalues --- 0.38590 0.38747 0.41197 0.41375 0.41647 Eigenvalues --- 0.47708 0.50832 0.50963 0.51337 0.55398 Eigenvalues --- 0.62168 0.63935 0.71114 0.76903 0.80072 Eigenvalues --- 0.93198 0.94530 0.99485 1.032321000.00000 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 Cosine: 0.155 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02214378 RMS(Int)= 0.00085569 Iteration 2 RMS(Cart)= 0.00139630 RMS(Int)= 0.00028214 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00028214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028214 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87343 -0.00123 0.00000 -0.00307 -0.00307 2.87037 R2 2.06756 0.00008 0.00000 0.00027 0.00027 2.06783 R3 2.06788 -0.00003 0.00000 -0.00022 -0.00022 2.06766 R4 2.06761 -0.00000 0.00000 0.00021 0.00021 2.06782 R5 2.32813 0.00045 0.00000 0.00045 0.00045 2.32858 R6 2.57392 0.00010 0.00000 0.00153 0.00153 2.57544 R7 2.76541 -0.00097 0.00000 0.00155 0.00155 2.76695 R8 1.90980 -0.00011 0.00000 0.00042 0.00042 1.91022 R9 2.91577 0.00009 0.00000 0.00029 0.00029 2.91606 R10 2.89341 0.00055 0.00000 0.00110 0.00110 2.89450 R11 2.06865 -0.00005 0.00000 0.00076 0.00076 2.06941 R12 2.91632 0.00003 0.00000 0.00034 0.00034 2.91666 R13 2.64976 0.00039 0.00000 0.00010 0.00010 2.64986 R14 2.08342 -0.00004 0.00000 0.00010 0.00010 2.08352 R15 2.91964 0.00010 0.00000 0.00109 0.00110 2.92074 R16 2.68333 -0.00015 0.00000 0.00022 0.00022 2.68355 R17 2.08114 -0.00000 0.00000 -0.00020 -0.00020 2.08094 R18 2.69786 -0.00013 0.00000 0.00087 0.00087 2.69873 R19 2.89249 -0.00013 0.00000 -0.00025 -0.00025 2.89224 R20 2.07223 0.00000 0.00000 -0.00022 -0.00022 2.07201 R21 2.67670 -0.00008 0.00000 -0.00209 -0.00209 2.67461 R22 2.63556 0.00080 0.00000 0.00477 0.00477 2.64033 R23 2.09447 -0.00025 0.00000 -0.00171 -0.00171 2.09276 R24 1.83651 -0.00002 0.00000 0.00003 0.00003 1.83654 R25 2.72989 -0.00120 0.00000 -0.00163 -0.00163 2.72826 R26 2.06712 -0.00016 0.00000 -0.00032 -0.00032 2.06680 R27 2.07025 0.00003 0.00000 0.00019 0.00019 2.07045 R28 3.03569 -0.00485 0.00000 0.00152 0.00152 3.03722 R29 2.78791 -0.00101 0.00000 -0.00096 -0.00096 2.78695 R30 3.06669 -0.00092 0.00000 -0.00119 -0.00119 3.06550 R31 3.06488 -0.00107 0.00000 -0.00113 -0.00113 3.06375 R32 1.84032 -0.00272 0.00000 -0.00363 -0.00363 1.83669 R33 1.84074 -0.00279 0.00000 -0.00370 -0.00370 1.83703 R34 1.83174 -0.00004 0.00000 -0.00011 -0.00011 1.83163 R35 1.84972 0.00042 0.00000 0.00133 0.00133 1.85105 A1 1.89037 0.00049 0.00000 0.00408 0.00408 1.89444 A2 1.90339 -0.00041 0.00000 -0.00317 -0.00317 1.90022 A3 1.98487 0.00003 0.00000 0.00070 0.00070 1.98556 A4 1.87435 -0.00001 0.00000 0.00036 0.00037 1.87472 A5 1.90352 -0.00013 0.00000 0.00018 0.00018 1.90370 A6 1.90422 0.00003 0.00000 -0.00212 -0.00212 1.90210 A7 2.11819 -0.00003 0.00000 -0.00206 -0.00206 2.11612 A8 2.02768 0.00022 0.00000 0.00119 0.00119 2.02887 A9 2.13726 -0.00018 0.00000 0.00084 0.00084 2.13810 A10 2.11966 0.00000 0.00000 -0.00314 -0.00523 2.11443 A11 2.06147 0.00002 0.00000 -0.01528 -0.01756 2.04391 A12 2.04894 -0.00010 0.00000 -0.01847 -0.02065 2.02828 A13 1.97772 -0.00018 0.00000 0.00035 0.00032 1.97803 A14 1.91453 0.00025 0.00000 -0.00413 -0.00413 1.91040 A15 1.89330 0.00004 0.00000 0.00897 0.00897 1.90227 A16 1.89712 -0.00019 0.00000 -0.00556 -0.00557 1.89154 A17 1.89564 0.00012 0.00000 0.00084 0.00083 1.89647 A18 1.88327 -0.00003 0.00000 -0.00044 -0.00044 1.88284 A19 1.88799 -0.00013 0.00000 -0.00121 -0.00121 1.88678 A20 1.99180 -0.00016 0.00000 0.00347 0.00346 1.99526 A21 1.88796 0.00015 0.00000 -0.00133 -0.00133 1.88663 A22 1.94283 0.00034 0.00000 -0.00159 -0.00158 1.94124 A23 1.88026 -0.00003 0.00000 -0.00063 -0.00064 1.87962 A24 1.86927 -0.00017 0.00000 0.00111 0.00111 1.87039 A25 1.93234 0.00020 0.00000 0.00242 0.00240 1.93473 A26 1.85876 0.00019 0.00000 0.00304 0.00305 1.86181 A27 1.88563 -0.00004 0.00000 -0.00112 -0.00111 1.88452 A28 1.93409 -0.00016 0.00000 -0.00175 -0.00175 1.93234 A29 1.91800 -0.00010 0.00000 -0.00107 -0.00107 1.91693 A30 1.93378 -0.00008 0.00000 -0.00137 -0.00137 1.93241 A31 1.94134 -0.00002 0.00000 -0.00037 -0.00037 1.94097 A32 1.96813 0.00033 0.00000 0.00226 0.00226 1.97039 A33 1.90031 -0.00013 0.00000 -0.00119 -0.00119 1.89912 A34 1.97074 -0.00026 0.00000 -0.00224 -0.00224 1.96850 A35 1.80989 0.00012 0.00000 0.00100 0.00100 1.81089 A36 1.86351 -0.00006 0.00000 0.00046 0.00046 1.86398 A37 2.03241 -0.00011 0.00000 -0.00411 -0.00412 2.02829 A38 1.93842 0.00010 0.00000 0.00067 0.00065 1.93907 A39 1.89813 -0.00003 0.00000 -0.00288 -0.00287 1.89525 A40 1.91409 0.00006 0.00000 0.00136 0.00136 1.91544 A41 1.88202 -0.00010 0.00000 0.00094 0.00094 1.88296 A42 1.90642 0.00002 0.00000 0.00222 0.00223 1.90866 A43 1.92462 -0.00006 0.00000 -0.00238 -0.00239 1.92224 A44 1.86570 0.00009 0.00000 0.00055 0.00055 1.86625 A45 1.87647 0.00010 0.00000 -0.00011 -0.00011 1.87636 A46 1.96360 -0.00007 0.00000 -0.00072 -0.00072 1.96288 A47 1.91734 0.00008 0.00000 -0.00023 -0.00023 1.91710 A48 1.91107 -0.00008 0.00000 0.00063 0.00063 1.91170 A49 1.90270 -0.00009 0.00000 0.00003 0.00003 1.90273 A50 1.89199 0.00006 0.00000 0.00042 0.00042 1.89241 A51 2.11785 -0.00031 0.00000 -0.00238 -0.00238 2.11547 A52 2.00024 0.00044 0.00000 -0.00367 -0.00368 1.99656 A53 1.79814 0.00004 0.00000 0.00399 0.00399 1.80214 A54 1.80918 0.00012 0.00000 0.00434 0.00435 1.81353 A55 2.01922 -0.00023 0.00000 0.00138 0.00138 2.02060 A56 2.01957 -0.00035 0.00000 0.00126 0.00126 2.02083 A57 1.78688 0.00001 0.00000 -0.00702 -0.00702 1.77986 A58 1.91065 -0.00080 0.00000 -0.00314 -0.00314 1.90750 A59 1.91515 -0.00082 0.00000 -0.00223 -0.00223 1.91292 A60 1.89514 0.00021 0.00000 -0.00021 -0.00021 1.89492 A61 1.89518 -0.00069 0.00000 -0.00248 -0.00248 1.89270 D1 0.98143 -0.00007 0.00000 0.00855 0.00854 0.98997 D2 -2.17121 0.00004 0.00000 0.00521 0.00521 -2.16600 D3 -1.05324 -0.00011 0.00000 0.00759 0.00759 -1.04565 D4 2.07730 0.00000 0.00000 0.00425 0.00425 2.08156 D5 3.10051 0.00013 0.00000 0.01217 0.01217 3.11268 D6 -0.05213 0.00025 0.00000 0.00883 0.00883 -0.04329 D7 2.93378 0.00014 0.00000 -0.03161 -0.03148 2.90231 D8 0.14556 0.00041 0.00000 0.09057 0.09044 0.23600 D9 -0.21899 0.00025 0.00000 -0.03501 -0.03488 -0.25386 D10 -3.00721 0.00052 0.00000 0.08717 0.08704 -2.92017 D11 1.45079 -0.00005 0.00000 0.00481 0.00461 1.45539 D12 -2.70887 -0.00024 0.00000 -0.00510 -0.00531 -2.71418 D13 -0.65571 -0.00011 0.00000 -0.00276 -0.00299 -0.65870 D14 -2.04175 -0.00029 0.00000 -0.11594 -0.11571 -2.15747 D15 0.08177 -0.00048 0.00000 -0.12585 -0.12563 -0.04386 D16 2.13494 -0.00035 0.00000 -0.12351 -0.12331 2.01163 D17 -3.13104 0.00000 0.00000 -0.00530 -0.00530 -3.13634 D18 -0.95837 0.00023 0.00000 -0.00585 -0.00585 -0.96422 D19 1.12004 0.00003 0.00000 -0.00321 -0.00321 1.11684 D20 1.01890 -0.00006 0.00000 0.00377 0.00375 1.02265 D21 -3.09161 0.00017 0.00000 0.00321 0.00320 -3.08841 D22 -1.01320 -0.00004 0.00000 0.00585 0.00584 -1.00736 D23 -1.02587 0.00001 0.00000 0.00689 0.00688 -1.01899 D24 1.14681 0.00025 0.00000 0.00633 0.00633 1.15314 D25 -3.05797 0.00004 0.00000 0.00898 0.00897 -3.04900 D26 3.09348 -0.00001 0.00000 -0.00615 -0.00617 3.08731 D27 1.02508 0.00007 0.00000 -0.00591 -0.00592 1.01917 D28 -1.08085 0.00013 0.00000 -0.00204 -0.00205 -1.08290 D29 -1.01857 -0.00020 0.00000 -0.01212 -0.01211 -1.03068 D30 -3.08696 -0.00012 0.00000 -0.01187 -0.01186 -3.09883 D31 1.09029 -0.00006 0.00000 -0.00800 -0.00800 1.08229 D32 1.03407 -0.00018 0.00000 -0.01437 -0.01437 1.01970 D33 -1.03432 -0.00010 0.00000 -0.01412 -0.01412 -1.04844 D34 -3.14026 -0.00005 0.00000 -0.01025 -0.01025 3.13268 D35 -0.97259 -0.00005 0.00000 0.00098 0.00097 -0.97162 D36 1.13134 -0.00001 0.00000 0.00210 0.00210 1.13344 D37 -3.07364 -0.00002 0.00000 0.00155 0.00155 -3.07209 D38 3.10897 0.00001 0.00000 -0.00147 -0.00148 3.10749 D39 -1.07028 0.00006 0.00000 -0.00035 -0.00035 -1.07064 D40 1.00792 0.00004 0.00000 -0.00090 -0.00090 1.00702 D41 1.06449 0.00004 0.00000 -0.00155 -0.00155 1.06294 D42 -3.11476 0.00008 0.00000 -0.00043 -0.00043 -3.11519 D43 -1.03655 0.00006 0.00000 -0.00098 -0.00098 -1.03753 D44 -0.29901 0.00003 0.00000 0.01591 0.01591 -0.28311 D45 1.84407 -0.00000 0.00000 0.01566 0.01566 1.85973 D46 -2.38797 0.00006 0.00000 0.01469 0.01469 -2.37328 D47 0.90473 0.00004 0.00000 -0.00386 -0.00386 0.90087 D48 -1.32976 0.00014 0.00000 -0.00236 -0.00236 -1.33212 D49 2.88853 0.00010 0.00000 -0.00354 -0.00354 2.88499 D50 -1.15376 -0.00022 0.00000 -0.00806 -0.00806 -1.16182 D51 2.89493 -0.00012 0.00000 -0.00656 -0.00656 2.88837 D52 0.83004 -0.00017 0.00000 -0.00774 -0.00774 0.82230 D53 2.98637 0.00005 0.00000 -0.00441 -0.00441 2.98195 D54 0.75188 0.00015 0.00000 -0.00291 -0.00292 0.74896 D55 -1.31302 0.00011 0.00000 -0.00409 -0.00409 -1.31711 D56 3.05524 -0.00014 0.00000 -0.02266 -0.02265 3.03258 D57 -1.12514 0.00014 0.00000 -0.01886 -0.01887 -1.14401 D58 1.00874 -0.00015 0.00000 -0.02237 -0.02237 0.98637 D59 -0.92887 0.00001 0.00000 0.00050 0.00051 -0.92836 D60 1.30422 0.00023 0.00000 0.00143 0.00144 1.30566 D61 -2.96867 0.00011 0.00000 0.00151 0.00152 -2.96715 D62 -3.04223 0.00002 0.00000 0.01024 0.01023 -3.03200 D63 1.13548 0.00009 0.00000 0.00997 0.00997 1.14544 D64 -0.97393 0.00001 0.00000 0.01008 0.01008 -0.96385 D65 1.02195 -0.00001 0.00000 0.01072 0.01073 1.03268 D66 -1.08353 0.00006 0.00000 0.01046 0.01046 -1.07307 D67 3.09025 -0.00002 0.00000 0.01057 0.01057 3.10082 D68 -0.95592 0.00001 0.00000 0.01039 0.01039 -0.94553 D69 -3.06140 0.00009 0.00000 0.01012 0.01013 -3.05128 D70 1.11238 0.00000 0.00000 0.01024 0.01024 1.12262 D71 0.99544 0.00018 0.00000 0.00988 0.00987 1.00531 D72 3.07353 0.00014 0.00000 0.00733 0.00732 3.08085 D73 -1.11793 0.00002 0.00000 0.00628 0.00628 -1.11165 D74 2.98059 0.00003 0.00000 0.00853 0.00851 2.98910 D75 0.87702 -0.00001 0.00000 0.00883 0.00884 0.88585 D76 -1.20317 0.00005 0.00000 0.00694 0.00694 -1.19623 D77 -2.92690 -0.00009 0.00000 0.00511 0.00511 -2.92179 D78 -0.78860 -0.00017 0.00000 0.00454 0.00454 -0.78406 D79 1.27858 -0.00020 0.00000 0.00544 0.00544 1.28402 D80 -3.12031 -0.00011 0.00000 -0.00752 -0.00752 -3.12784 D81 0.95434 -0.00012 0.00000 -0.00992 -0.00992 0.94442 D82 -0.90306 -0.00017 0.00000 -0.00501 -0.00502 -0.90808 D83 2.25301 0.00028 0.00000 -0.03306 -0.03306 2.21995 D84 0.05665 -0.00016 0.00000 -0.03228 -0.03228 0.02437 D85 -2.15581 0.00042 0.00000 -0.02940 -0.02940 -2.18522 D86 -2.16080 -0.00006 0.00000 0.04923 0.04922 -2.11158 D87 0.04426 0.00037 0.00000 0.04870 0.04870 0.09296 D88 2.25650 -0.00015 0.00000 0.04589 0.04590 2.30240 Item Value Threshold Converged? Maximum Force 0.004853 0.002500 NO RMS Force 0.000538 0.001667 YES Maximum Displacement 0.125026 0.010000 NO RMS Displacement 0.022374 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518932 0.000000 3 O 2.401503 1.232230 0.000000 4 N 2.448556 1.362866 2.276103 0.000000 5 C 3.812902 2.462862 2.805511 1.464209 0.000000 6 C 4.684483 3.273807 3.286333 2.512951 1.543115 7 C 6.078811 4.611733 4.455190 3.831223 2.498720 8 C 6.701924 5.344108 5.459187 4.278711 2.910131 9 O 6.069523 4.837698 5.142408 3.699448 2.431089 10 C 4.795755 3.700180 4.258792 2.446263 1.531705 11 O 4.695728 3.886449 4.585156 2.796251 2.379659 12 C 7.342700 6.108984 6.387850 4.921200 3.801438 13 O 8.269246 7.120969 7.504038 5.849907 4.762765 14 P 9.169007 8.170405 8.690107 6.847844 5.975373 15 O 10.234770 9.282571 9.838892 7.939398 7.059097 16 O 8.259099 7.454353 8.145869 6.121239 5.564641 17 O 9.867765 8.807583 9.212491 7.560732 6.672230 18 O 6.207620 4.695819 4.259768 4.203605 2.866804 19 O 4.530416 3.147107 2.758473 2.962199 2.475838 20 H 1.094249 2.135815 2.695773 3.176707 4.391014 21 H 1.094160 2.140002 2.720019 3.151482 4.490417 22 H 1.094245 2.200928 3.313161 2.572518 4.013880 23 H 2.551026 2.033392 3.145220 1.010846 2.114998 24 H 4.024767 2.626938 2.624348 2.094455 1.095084 25 H 4.936779 3.714460 3.971391 2.783678 2.157250 26 H 6.806772 5.357328 5.119404 4.647780 3.449101 27 H 7.616619 6.224979 6.226861 5.230709 3.804650 28 H 5.012011 4.073182 4.786343 2.715275 2.172271 29 H 5.597601 4.847384 5.551873 3.715437 3.215999 30 H 6.737668 5.627846 6.054974 4.398632 3.542777 31 H 8.023346 6.738999 6.885280 5.650248 4.520902 32 H 8.633112 7.949117 8.731551 6.605199 6.158536 33 H 10.822852 9.752876 10.140665 8.500701 7.574532 34 H 7.165944 5.657177 5.190686 5.141753 3.762552 35 H 3.936378 2.527011 1.877826 2.696321 2.417225 6 7 8 9 10 6 C 0.000000 7 C 1.543430 0.000000 8 C 2.543479 1.545587 0.000000 9 O 2.879029 2.454669 1.428108 0.000000 10 C 2.493528 2.884588 2.414183 1.415341 0.000000 11 O 3.720598 4.139428 3.596867 2.273766 1.397200 12 C 3.216367 2.563568 1.530508 2.464755 3.109006 13 O 4.501309 3.795431 2.399224 2.847991 3.680764 14 P 5.699744 5.207226 3.927755 4.274294 4.827928 15 O 6.964067 6.383870 4.964889 5.096920 5.754877 16 O 5.411809 5.373716 4.293229 4.399937 4.455814 17 O 6.027522 5.464714 4.482412 5.238680 5.799606 18 O 2.378348 1.420072 2.440931 2.950802 3.476911 19 O 1.402245 2.432188 3.786151 4.204774 3.772740 20 H 5.397128 6.677449 7.295263 6.558314 5.355071 21 H 5.074305 6.540338 7.311648 6.841960 5.585347 22 H 4.992353 6.390925 6.794714 6.053426 4.684264 23 H 3.257719 4.496553 4.649017 3.877521 2.480350 24 H 2.159102 2.695254 3.214094 2.653434 2.138978 25 H 1.102551 2.152261 2.759070 3.187368 2.682105 26 H 2.154944 1.101187 2.180895 3.391476 3.854459 27 H 3.471147 2.164249 1.096460 1.996602 3.280980 28 H 2.742573 3.289208 2.714835 2.066086 1.107442 29 H 4.400900 4.600264 3.741730 2.359405 1.920269 30 H 2.989681 2.891760 2.194973 2.782463 2.902036 31 H 3.606137 2.772002 2.163611 3.396579 4.078594 32 H 6.182787 6.205440 5.058431 4.961068 4.942179 33 H 6.935449 6.269190 5.241219 5.997283 6.656735 34 H 3.232170 1.957752 2.648052 3.331920 4.149165 35 H 1.948043 2.975281 4.279216 4.442629 3.900184 11 12 13 14 15 11 O 0.000000 12 C 4.333603 0.000000 13 O 4.593186 1.443735 0.000000 14 P 5.628619 2.659350 1.607226 0.000000 15 O 6.302852 3.928505 2.591554 1.474791 0.000000 16 O 5.196203 3.028164 2.531852 1.622190 2.624284 17 O 6.820924 3.024074 2.542499 1.621265 2.623679 18 O 4.428130 3.790179 4.816079 6.345510 7.377753 19 O 4.846961 4.444243 5.804075 6.968179 8.282346 20 H 5.046830 8.084579 8.959438 9.938196 10.936009 21 H 5.654337 7.860667 8.888275 9.735939 10.883130 22 H 4.448140 7.285058 8.085022 8.839477 9.841093 23 H 2.503087 5.123247 5.867773 6.705297 7.708450 24 H 2.610397 4.415624 5.305353 6.662462 7.652113 25 H 3.983607 2.866537 4.178089 5.131250 6.483163 26 H 5.171318 2.691634 4.016837 5.296170 6.550195 27 H 4.259310 2.124767 2.551832 4.145197 4.971000 28 H 2.060079 2.821700 3.364508 4.216374 5.238264 29 H 0.971854 4.325673 4.270600 5.198641 5.679876 30 H 4.148691 1.093705 2.082408 2.815437 4.200089 31 H 5.360815 1.095633 2.077432 3.015399 4.308714 32 H 5.460936 3.903770 3.220015 2.148944 2.617091 33 H 7.625210 3.859031 3.192148 2.151979 2.623537 34 H 5.067391 3.961126 4.846218 6.406105 7.347672 35 H 4.747533 5.136052 6.419010 7.647739 8.900097 16 17 18 19 20 16 O 0.000000 17 O 2.520253 0.000000 18 O 6.624236 6.694367 0.000000 19 O 6.647442 7.109934 2.810357 0.000000 20 H 9.097796 10.715185 6.598565 5.215066 0.000000 21 H 8.771836 10.294642 6.722531 4.669829 1.763853 22 H 7.803547 9.624946 6.681746 5.085685 1.782508 23 H 5.823332 7.553451 4.977569 3.884243 3.281556 24 H 6.430408 7.395383 2.480060 2.781987 4.353204 25 H 4.651741 5.359229 3.322124 2.023481 5.796735 26 H 5.556135 5.219396 2.082228 2.656858 7.471045 27 H 4.866484 4.665630 2.594625 4.576888 8.127496 28 H 3.560401 5.160264 4.209647 4.038858 5.729183 29 H 4.856941 6.540440 4.948248 5.630818 5.938314 30 H 2.561177 3.182579 4.237141 4.204287 7.567408 31 H 3.582872 2.786374 3.998094 4.609103 8.795787 32 H 0.971934 3.198700 7.402841 7.441032 9.443172 33 H 3.242757 0.972116 7.433728 8.010050 11.657161 34 H 6.912468 6.684183 0.969257 3.659953 7.526617 35 H 7.298516 7.924312 2.957882 0.979532 4.482489 21 22 23 24 25 21 H 0.000000 22 H 1.781419 0.000000 23 H 3.350026 2.235778 0.000000 24 H 4.766805 4.400380 2.799227 0.000000 25 H 5.239960 5.066376 3.296479 3.056073 0.000000 26 H 7.134096 7.147172 5.332335 3.717181 2.450103 27 H 8.258081 7.750803 5.618050 3.868268 3.796869 28 H 5.699320 4.734473 2.525781 3.061369 2.461585 29 H 6.558870 5.254789 3.329104 3.451226 4.560470 30 H 7.196907 6.593040 4.501581 4.376916 2.319208 31 H 8.440359 8.045625 5.960701 5.089738 3.233374 32 H 9.185037 8.073840 6.175762 7.013068 5.442386 33 H 11.262551 10.571823 8.484543 8.253170 6.305013 34 H 7.687853 7.631061 5.874655 3.354170 4.066666 35 H 4.116980 4.636854 3.697582 2.435789 2.744545 26 27 28 29 30 26 H 0.000000 27 H 2.603067 0.000000 28 H 4.056992 3.693364 0.000000 29 H 5.591968 4.270311 2.342560 0.000000 30 H 3.055814 3.060740 2.277632 4.226336 0.000000 31 H 2.449405 2.480230 3.810062 5.400778 1.775993 32 H 6.465488 5.596587 4.040752 5.004884 3.452754 33 H 5.985302 5.272119 6.055616 7.274421 4.126587 34 H 2.312610 2.396198 4.863275 5.458257 4.614435 35 H 3.405982 5.021063 4.342063 5.615668 4.917868 31 32 33 34 35 31 H 0.000000 32 H 4.518604 0.000000 33 H 3.551620 3.742306 0.000000 34 H 4.022921 7.702824 7.330638 0.000000 35 H 5.412130 8.034932 8.826927 3.864027 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.053414 -2.092608 -0.742111 2 6 0 4.199058 -0.877205 -0.425844 3 8 0 4.699045 0.243165 -0.311062 4 7 0 2.860549 -1.098610 -0.296310 5 6 0 1.979150 -0.088042 0.291734 6 6 0 1.523928 0.987403 -0.716925 7 6 0 0.613516 1.987620 0.026643 8 6 0 -0.568168 1.257287 0.704195 9 8 0 -0.110626 0.168514 1.507139 10 6 0 0.733442 -0.769499 0.866146 11 8 0 1.138206 -1.705447 1.821307 12 6 0 -1.660277 0.845671 -0.285918 13 8 0 -2.762863 0.314296 0.479795 14 15 0 -3.959794 -0.489002 -0.231012 15 8 0 -5.015937 -0.948902 0.689891 16 8 0 -3.187968 -1.652746 -1.056534 17 8 0 -4.442868 0.502555 -1.419268 18 8 0 1.425393 2.635424 0.995050 19 8 0 2.574245 1.646675 -1.371513 20 1 0 5.830016 -2.180886 0.023707 21 1 0 5.555700 -1.932396 -1.700875 22 1 0 4.488627 -3.028697 -0.788222 23 1 0 2.558965 -2.059448 -0.208858 24 1 0 2.503290 0.405190 1.117087 25 1 0 0.915848 0.493648 -1.492853 26 1 0 0.232153 2.712236 -0.709635 27 1 0 -1.035551 1.936157 1.427322 28 1 0 0.173479 -1.271910 0.053463 29 1 0 0.334249 -2.020282 2.267437 30 1 0 -1.314712 0.092922 -1.000163 31 1 0 -2.004167 1.722343 -0.845916 32 1 0 -3.568871 -2.516651 -0.825803 33 1 0 -5.382009 0.722756 -1.298700 34 1 0 0.906271 3.340025 1.411594 35 1 0 3.402372 1.478267 -0.876208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6623368 0.1593426 0.1475384 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1806.1201615426 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65455675 A.U. after 11 cycles Convg = 0.5203D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004812346 RMS 0.000410898 Step number 17 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 2.81D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00171 0.00237 0.00455 0.00649 0.00861 Eigenvalues --- 0.01162 0.01344 0.01361 0.01477 0.01907 Eigenvalues --- 0.02267 0.02795 0.02900 0.03027 0.03109 Eigenvalues --- 0.03870 0.04423 0.04551 0.04785 0.04935 Eigenvalues --- 0.05261 0.05284 0.05360 0.05478 0.05675 Eigenvalues --- 0.05891 0.06118 0.06436 0.06650 0.06949 Eigenvalues --- 0.07058 0.07250 0.07404 0.08056 0.09211 Eigenvalues --- 0.10611 0.11609 0.12546 0.13774 0.14226 Eigenvalues --- 0.14355 0.14608 0.14946 0.15303 0.15893 Eigenvalues --- 0.16000 0.16001 0.16021 0.16105 0.16150 Eigenvalues --- 0.16372 0.16578 0.17006 0.18050 0.19130 Eigenvalues --- 0.19731 0.20273 0.21346 0.21710 0.22057 Eigenvalues --- 0.23546 0.25086 0.25446 0.25512 0.26271 Eigenvalues --- 0.26829 0.27354 0.27504 0.34118 0.34179 Eigenvalues --- 0.34241 0.34310 0.34325 0.34338 0.34433 Eigenvalues --- 0.34536 0.34643 0.34702 0.35341 0.38178 Eigenvalues --- 0.38575 0.38612 0.41332 0.41370 0.41715 Eigenvalues --- 0.46965 0.50291 0.50953 0.51337 0.55111 Eigenvalues --- 0.62194 0.63394 0.70790 0.76901 0.78030 Eigenvalues --- 0.93441 0.95269 0.99484 1.029831000.00000 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 Cosine: 0.251 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01904599 RMS(Int)= 0.00013533 Iteration 2 RMS(Cart)= 0.00018396 RMS(Int)= 0.00001984 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001984 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87037 -0.00051 0.00000 -0.00248 -0.00248 2.86789 R2 2.06783 -0.00002 0.00000 0.00002 0.00002 2.06786 R3 2.06766 0.00007 0.00000 0.00009 0.00009 2.06776 R4 2.06782 -0.00006 0.00000 0.00002 0.00002 2.06784 R5 2.32858 -0.00007 0.00000 -0.00004 -0.00004 2.32854 R6 2.57544 0.00117 0.00000 0.00238 0.00238 2.57782 R7 2.76695 -0.00033 0.00000 -0.00042 -0.00042 2.76654 R8 1.91022 0.00051 0.00000 0.00083 0.00083 1.91105 R9 2.91606 0.00016 0.00000 0.00107 0.00107 2.91714 R10 2.89450 0.00018 0.00000 0.00081 0.00081 2.89531 R11 2.06941 -0.00004 0.00000 0.00019 0.00019 2.06960 R12 2.91666 -0.00002 0.00000 -0.00052 -0.00053 2.91613 R13 2.64986 0.00021 0.00000 0.00080 0.00080 2.65066 R14 2.08352 -0.00003 0.00000 -0.00004 -0.00004 2.08348 R15 2.92074 -0.00006 0.00000 0.00061 0.00062 2.92135 R16 2.68355 -0.00016 0.00000 -0.00012 -0.00012 2.68343 R17 2.08094 0.00003 0.00000 -0.00002 -0.00002 2.08092 R18 2.69873 -0.00002 0.00000 0.00076 0.00076 2.69950 R19 2.89224 -0.00004 0.00000 0.00004 0.00004 2.89228 R20 2.07201 -0.00002 0.00000 -0.00025 -0.00025 2.07176 R21 2.67461 -0.00013 0.00000 -0.00050 -0.00050 2.67410 R22 2.64033 -0.00006 0.00000 0.00175 0.00175 2.64207 R23 2.09276 -0.00004 0.00000 -0.00090 -0.00090 2.09186 R24 1.83654 -0.00008 0.00000 -0.00014 -0.00014 1.83640 R25 2.72826 -0.00060 0.00000 -0.00162 -0.00162 2.72665 R26 2.06680 -0.00007 0.00000 -0.00036 -0.00036 2.06644 R27 2.07045 0.00002 0.00000 0.00021 0.00021 2.07066 R28 3.03722 -0.00481 0.00000 -0.00532 -0.00532 3.03189 R29 2.78695 -0.00040 0.00000 -0.00072 -0.00072 2.78623 R30 3.06550 -0.00065 0.00000 -0.00098 -0.00098 3.06452 R31 3.06375 -0.00073 0.00000 -0.00101 -0.00101 3.06273 R32 1.83669 -0.00085 0.00000 -0.00259 -0.00259 1.83410 R33 1.83703 -0.00087 0.00000 -0.00266 -0.00266 1.83437 R34 1.83163 -0.00006 0.00000 -0.00015 -0.00015 1.83148 R35 1.85105 0.00005 0.00000 0.00060 0.00060 1.85165 A1 1.89444 0.00014 0.00000 0.00253 0.00252 1.89697 A2 1.90022 -0.00011 0.00000 -0.00192 -0.00192 1.89830 A3 1.98556 -0.00007 0.00000 0.00024 0.00023 1.98580 A4 1.87472 -0.00004 0.00000 -0.00024 -0.00024 1.87448 A5 1.90370 0.00005 0.00000 0.00058 0.00057 1.90428 A6 1.90210 0.00004 0.00000 -0.00119 -0.00119 1.90091 A7 2.11612 0.00004 0.00000 -0.00080 -0.00080 2.11532 A8 2.02887 -0.00012 0.00000 -0.00034 -0.00034 2.02852 A9 2.13810 0.00008 0.00000 0.00110 0.00109 2.13919 A10 2.11443 -0.00039 0.00000 -0.00062 -0.00077 2.11367 A11 2.04391 0.00020 0.00000 -0.00590 -0.00605 2.03785 A12 2.02828 0.00020 0.00000 -0.00655 -0.00670 2.02158 A13 1.97803 0.00001 0.00000 0.00193 0.00192 1.97996 A14 1.91040 0.00007 0.00000 -0.00122 -0.00121 1.90919 A15 1.90227 -0.00008 0.00000 0.00351 0.00350 1.90577 A16 1.89154 -0.00011 0.00000 -0.00509 -0.00511 1.88643 A17 1.89647 0.00007 0.00000 0.00131 0.00131 1.89777 A18 1.88284 0.00004 0.00000 -0.00058 -0.00058 1.88226 A19 1.88678 -0.00017 0.00000 -0.00223 -0.00225 1.88453 A20 1.99526 -0.00001 0.00000 0.00263 0.00263 1.99789 A21 1.88663 0.00013 0.00000 0.00031 0.00031 1.88694 A22 1.94124 0.00023 0.00000 0.00048 0.00049 1.94174 A23 1.87962 0.00002 0.00000 -0.00058 -0.00058 1.87904 A24 1.87039 -0.00019 0.00000 -0.00073 -0.00074 1.86965 A25 1.93473 0.00017 0.00000 0.00112 0.00111 1.93584 A26 1.86181 -0.00015 0.00000 0.00028 0.00028 1.86209 A27 1.88452 0.00004 0.00000 0.00033 0.00034 1.88485 A28 1.93234 0.00008 0.00000 -0.00011 -0.00011 1.93223 A29 1.91693 -0.00016 0.00000 -0.00113 -0.00112 1.91581 A30 1.93241 0.00002 0.00000 -0.00042 -0.00042 1.93198 A31 1.94097 -0.00006 0.00000 0.00057 0.00056 1.94153 A32 1.97039 0.00006 0.00000 0.00151 0.00151 1.97190 A33 1.89912 0.00000 0.00000 -0.00135 -0.00135 1.89777 A34 1.96850 0.00004 0.00000 0.00006 0.00006 1.96856 A35 1.81089 0.00000 0.00000 -0.00026 -0.00026 1.81063 A36 1.86398 -0.00005 0.00000 -0.00085 -0.00085 1.86313 A37 2.02829 0.00002 0.00000 -0.00128 -0.00129 2.02700 A38 1.93907 0.00005 0.00000 -0.00008 -0.00010 1.93897 A39 1.89525 -0.00001 0.00000 -0.00097 -0.00096 1.89429 A40 1.91544 -0.00009 0.00000 -0.00003 -0.00003 1.91541 A41 1.88296 -0.00007 0.00000 0.00056 0.00056 1.88352 A42 1.90866 0.00010 0.00000 0.00155 0.00155 1.91021 A43 1.92224 0.00002 0.00000 -0.00106 -0.00106 1.92118 A44 1.86625 0.00010 0.00000 0.00028 0.00028 1.86654 A45 1.87636 0.00014 0.00000 0.00055 0.00055 1.87690 A46 1.96288 -0.00004 0.00000 -0.00090 -0.00090 1.96198 A47 1.91710 0.00011 0.00000 0.00140 0.00140 1.91850 A48 1.91170 -0.00011 0.00000 -0.00143 -0.00143 1.91027 A49 1.90273 -0.00009 0.00000 0.00015 0.00015 1.90288 A50 1.89241 -0.00001 0.00000 0.00025 0.00025 1.89266 A51 2.11547 0.00002 0.00000 0.00047 0.00047 2.11594 A52 1.99656 0.00046 0.00000 0.00127 0.00127 1.99783 A53 1.80214 -0.00019 0.00000 0.00068 0.00068 1.80282 A54 1.81353 -0.00006 0.00000 0.00122 0.00122 1.81475 A55 2.02060 -0.00020 0.00000 -0.00106 -0.00106 2.01953 A56 2.02083 -0.00034 0.00000 -0.00173 -0.00173 2.01910 A57 1.77986 0.00033 0.00000 -0.00011 -0.00011 1.77974 A58 1.90750 -0.00040 0.00000 -0.00186 -0.00186 1.90564 A59 1.91292 -0.00046 0.00000 -0.00197 -0.00197 1.91095 A60 1.89492 0.00014 0.00000 0.00020 0.00020 1.89512 A61 1.89270 -0.00009 0.00000 -0.00156 -0.00156 1.89114 D1 0.98997 0.00000 0.00000 0.00688 0.00688 0.99685 D2 -2.16600 -0.00002 0.00000 0.00325 0.00325 -2.16275 D3 -1.04565 0.00004 0.00000 0.00683 0.00683 -1.03882 D4 2.08156 0.00001 0.00000 0.00320 0.00320 2.08476 D5 3.11268 0.00012 0.00000 0.00961 0.00961 3.12228 D6 -0.04329 0.00009 0.00000 0.00597 0.00598 -0.03732 D7 2.90231 0.00027 0.00000 0.00226 0.00227 2.90458 D8 0.23600 0.00017 0.00000 0.03420 0.03419 0.27019 D9 -0.25386 0.00024 0.00000 -0.00144 -0.00143 -0.25529 D10 -2.92017 0.00015 0.00000 0.03050 0.03049 -2.88968 D11 1.45539 -0.00020 0.00000 -0.00543 -0.00543 1.44996 D12 -2.71418 -0.00028 0.00000 -0.01152 -0.01154 -2.72572 D13 -0.65870 -0.00024 0.00000 -0.01088 -0.01090 -0.66959 D14 -2.15747 -0.00010 0.00000 -0.03695 -0.03692 -2.19439 D15 -0.04386 -0.00018 0.00000 -0.04304 -0.04303 -0.08689 D16 2.01163 -0.00014 0.00000 -0.04240 -0.04239 1.96924 D17 -3.13634 0.00006 0.00000 0.00402 0.00401 -3.13233 D18 -0.96422 0.00022 0.00000 0.00478 0.00477 -0.95944 D19 1.11684 0.00005 0.00000 0.00571 0.00571 1.12255 D20 1.02265 0.00004 0.00000 0.00793 0.00792 1.03057 D21 -3.08841 0.00020 0.00000 0.00868 0.00868 -3.07973 D22 -1.00736 0.00004 0.00000 0.00962 0.00962 -0.99774 D23 -1.01899 0.00002 0.00000 0.01069 0.01068 -1.00831 D24 1.15314 0.00017 0.00000 0.01144 0.01144 1.16458 D25 -3.04900 0.00001 0.00000 0.01238 0.01239 -3.03661 D26 3.08731 -0.00012 0.00000 -0.00822 -0.00822 3.07909 D27 1.01917 -0.00007 0.00000 -0.00826 -0.00826 1.01091 D28 -1.08290 -0.00003 0.00000 -0.00635 -0.00636 -1.08926 D29 -1.03068 -0.00014 0.00000 -0.00992 -0.00992 -1.04060 D30 -3.09883 -0.00008 0.00000 -0.00996 -0.00996 -3.10878 D31 1.08229 -0.00004 0.00000 -0.00805 -0.00805 1.07424 D32 1.01970 -0.00008 0.00000 -0.01141 -0.01141 1.00828 D33 -1.04844 -0.00003 0.00000 -0.01145 -0.01145 -1.05989 D34 3.13268 0.00001 0.00000 -0.00955 -0.00955 3.12313 D35 -0.97162 -0.00011 0.00000 -0.00299 -0.00299 -0.97461 D36 1.13344 -0.00000 0.00000 -0.00232 -0.00232 1.13112 D37 -3.07209 -0.00004 0.00000 -0.00249 -0.00249 -3.07458 D38 3.10749 -0.00012 0.00000 -0.00506 -0.00506 3.10243 D39 -1.07064 -0.00002 0.00000 -0.00439 -0.00439 -1.07502 D40 1.00702 -0.00005 0.00000 -0.00456 -0.00456 1.00246 D41 1.06294 -0.00003 0.00000 -0.00409 -0.00410 1.05884 D42 -3.11519 0.00007 0.00000 -0.00342 -0.00342 -3.11861 D43 -1.03753 0.00004 0.00000 -0.00359 -0.00360 -1.04113 D44 -0.28311 0.00011 0.00000 -0.00702 -0.00702 -0.29012 D45 1.85973 0.00006 0.00000 -0.00764 -0.00764 1.85209 D46 -2.37328 0.00009 0.00000 -0.00851 -0.00851 -2.38179 D47 0.90087 0.00001 0.00000 -0.00384 -0.00384 0.89703 D48 -1.33212 -0.00005 0.00000 -0.00564 -0.00565 -1.33777 D49 2.88499 -0.00002 0.00000 -0.00462 -0.00462 2.88037 D50 -1.16182 0.00004 0.00000 -0.00482 -0.00482 -1.16664 D51 2.88837 -0.00002 0.00000 -0.00662 -0.00662 2.88175 D52 0.82230 0.00001 0.00000 -0.00560 -0.00560 0.81670 D53 2.98195 0.00006 0.00000 -0.00345 -0.00345 2.97850 D54 0.74896 0.00000 0.00000 -0.00525 -0.00525 0.74371 D55 -1.31711 0.00004 0.00000 -0.00423 -0.00423 -1.32134 D56 3.03258 -0.00010 0.00000 -0.01119 -0.01118 3.02140 D57 -1.14401 0.00006 0.00000 -0.00972 -0.00973 -1.15374 D58 0.98637 -0.00008 0.00000 -0.01152 -0.01152 0.97485 D59 -0.92836 0.00012 0.00000 0.00505 0.00505 -0.92330 D60 1.30566 0.00018 0.00000 0.00764 0.00764 1.31329 D61 -2.96715 0.00014 0.00000 0.00651 0.00651 -2.96064 D62 -3.03200 -0.00003 0.00000 -0.00074 -0.00074 -3.03274 D63 1.14544 0.00004 0.00000 0.00123 0.00123 1.14667 D64 -0.96385 -0.00000 0.00000 0.00054 0.00053 -0.96332 D65 1.03268 -0.00004 0.00000 -0.00286 -0.00285 1.02983 D66 -1.07307 0.00003 0.00000 -0.00089 -0.00089 -1.07395 D67 3.10082 -0.00001 0.00000 -0.00158 -0.00158 3.09924 D68 -0.94553 -0.00003 0.00000 -0.00207 -0.00207 -0.94760 D69 -3.05128 0.00004 0.00000 -0.00010 -0.00010 -3.05138 D70 1.12262 -0.00000 0.00000 -0.00080 -0.00080 1.12182 D71 1.00531 0.00004 0.00000 0.00344 0.00343 1.00875 D72 3.08085 0.00002 0.00000 0.00256 0.00256 3.08341 D73 -1.11165 0.00005 0.00000 0.00250 0.00250 -1.10914 D74 2.98910 0.00008 0.00000 0.00640 0.00639 2.99549 D75 0.88585 0.00006 0.00000 0.00672 0.00673 0.89258 D76 -1.19623 -0.00003 0.00000 0.00512 0.00512 -1.19111 D77 -2.92179 -0.00009 0.00000 -0.01039 -0.01039 -2.93218 D78 -0.78406 -0.00013 0.00000 -0.01201 -0.01201 -0.79607 D79 1.28402 -0.00026 0.00000 -0.01246 -0.01246 1.27156 D80 -3.12784 -0.00008 0.00000 -0.00577 -0.00577 -3.13361 D81 0.94442 0.00002 0.00000 -0.00574 -0.00574 0.93868 D82 -0.90808 -0.00025 0.00000 -0.00623 -0.00623 -0.91431 D83 2.21995 0.00031 0.00000 0.00473 0.00473 2.22468 D84 0.02437 -0.00001 0.00000 0.00326 0.00326 0.02763 D85 -2.18522 0.00029 0.00000 0.00620 0.00620 -2.17901 D86 -2.11158 -0.00010 0.00000 0.00462 0.00462 -2.10696 D87 0.09296 0.00022 0.00000 0.00607 0.00607 0.09903 D88 2.30240 0.00001 0.00000 0.00356 0.00356 2.30596 Item Value Threshold Converged? Maximum Force 0.004812 0.002500 NO RMS Force 0.000411 0.001667 YES Maximum Displacement 0.088277 0.010000 NO RMS Displacement 0.019070 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517621 0.000000 3 O 2.399773 1.232211 0.000000 4 N 2.448204 1.364123 2.277886 0.000000 5 C 3.812133 2.463218 2.807058 1.463989 0.000000 6 C 4.683346 3.273431 3.283760 2.514836 1.543682 7 C 6.075183 4.608622 4.450086 3.830617 2.496916 8 C 6.702547 5.344753 5.458520 4.280584 2.910740 9 O 6.069260 4.838478 5.145528 3.698293 2.431151 10 C 4.797580 3.702611 4.263237 2.445394 1.532132 11 O 4.694980 3.888549 4.594650 2.790008 2.379930 12 C 7.355522 6.119889 6.394151 4.934250 3.809992 13 O 8.280983 7.130264 7.509525 5.860375 4.768961 14 P 9.196554 8.191806 8.704141 6.870665 5.989383 15 O 10.253723 9.296531 9.847826 7.953569 7.066817 16 O 8.304786 7.491600 8.173677 6.159618 5.591861 17 O 9.908927 8.839933 9.233553 7.595922 6.693722 18 O 6.199163 4.688771 4.252609 4.199227 2.863221 19 O 4.528952 3.147505 2.756037 2.965484 2.478766 20 H 1.094262 2.136539 2.698471 3.177042 4.391887 21 H 1.094209 2.137480 2.714055 3.151241 4.488586 22 H 1.094254 2.199928 3.311970 2.571592 4.013597 23 H 2.549513 2.031208 3.142290 1.011283 2.110921 24 H 4.028816 2.633257 2.635721 2.096873 1.095187 25 H 4.940444 3.718067 3.971494 2.788831 2.157962 26 H 6.804399 5.355072 5.113182 4.649053 3.448173 27 H 7.612451 6.220922 6.221547 5.228573 3.801524 28 H 5.016331 4.075831 4.787249 2.716988 2.172266 29 H 5.595652 4.848833 5.561428 3.708785 3.216872 30 H 6.757494 5.645096 6.066637 4.417844 3.555743 31 H 8.036707 6.750120 6.890486 5.664399 4.529657 32 H 8.682258 7.988967 8.762656 6.644668 6.187156 33 H 10.859680 9.780255 10.156631 8.530697 7.590131 34 H 7.158032 5.650499 5.182094 5.139418 3.761864 35 H 3.936795 2.529238 1.876785 2.701370 2.420835 6 7 8 9 10 6 C 0.000000 7 C 1.543152 0.000000 8 C 2.544488 1.545914 0.000000 9 O 2.879321 2.455744 1.428512 0.000000 10 C 2.489731 2.881720 2.413330 1.415075 0.000000 11 O 3.718830 4.140028 3.597768 2.274763 1.398126 12 C 3.222555 2.565146 1.530529 2.465153 3.112343 13 O 4.505347 3.796143 2.399043 2.846911 3.683864 14 P 5.706907 5.206300 3.926120 4.276206 4.838767 15 O 6.967925 6.383059 4.963258 5.095077 5.759698 16 O 5.422635 5.375210 4.296400 4.413966 4.480911 17 O 6.043253 5.465706 4.480784 5.241556 5.815530 18 O 2.378315 1.420009 2.441061 2.954393 3.476990 19 O 1.402671 2.432705 3.787480 4.207632 3.771532 20 H 5.397495 6.674612 7.296611 6.560030 5.360195 21 H 5.071553 6.535404 7.311077 6.840487 5.584893 22 H 4.991474 6.388732 6.797201 6.053854 4.686390 23 H 3.268627 4.500056 4.653097 3.869156 2.473803 24 H 2.160643 2.689109 3.207123 2.648055 2.138997 25 H 1.102529 2.151563 2.757743 3.182569 2.672761 26 H 2.154947 1.101176 2.180350 3.391634 3.850731 27 H 3.470539 2.163439 1.096326 1.996649 3.279689 28 H 2.733450 3.282575 2.713658 2.066605 1.106966 29 H 4.399202 4.603194 3.744986 2.363664 1.921219 30 H 2.997560 2.893295 2.194209 2.782309 2.906116 31 H 3.613933 2.774974 2.164734 3.397757 4.081697 32 H 6.193182 6.207891 5.062942 4.977503 4.969458 33 H 6.947692 6.266381 5.234609 5.993141 6.666437 34 H 3.231529 1.957770 2.652674 3.342931 4.155057 35 H 1.947607 2.971790 4.278825 4.445855 3.902337 11 12 13 14 15 11 O 0.000000 12 C 4.335768 0.000000 13 O 4.594087 1.442879 0.000000 14 P 5.637926 2.656473 1.604409 0.000000 15 O 6.304660 3.926228 2.589886 1.474409 0.000000 16 O 5.223580 3.023305 2.529927 1.621672 2.622646 17 O 6.834824 3.026060 2.541075 1.620729 2.621479 18 O 4.433673 3.790323 4.815289 6.342776 7.375192 19 O 4.849193 4.448004 5.806599 6.972267 8.284422 20 H 5.051546 8.097443 8.971214 9.965616 10.954960 21 H 5.651614 7.872307 8.899031 9.762256 10.901378 22 H 4.444818 7.300535 8.100044 8.872509 9.864770 23 H 2.471242 5.148383 5.887303 6.744926 7.734003 24 H 2.615119 4.415730 5.302175 6.666343 7.649976 25 H 3.974472 2.872209 4.180940 5.138560 6.486144 26 H 5.170752 2.690703 4.016105 5.290909 6.547434 27 H 4.260209 2.124046 2.552114 4.141121 4.969313 28 H 2.059763 2.826422 3.372795 4.235168 5.251032 29 H 0.971781 4.325914 4.270064 5.204246 5.678519 30 H 4.150490 1.093513 2.080494 2.816079 4.197778 31 H 5.363362 1.095745 2.076881 3.007483 4.305148 32 H 5.492683 3.898453 3.217696 2.146225 2.613092 33 H 7.631907 3.858229 3.186803 2.149142 2.618829 34 H 5.080409 3.961819 4.848498 6.403219 7.347949 35 H 4.754381 5.140026 6.421855 7.654502 8.903875 16 17 18 19 20 16 O 0.000000 17 O 2.519317 0.000000 18 O 6.628774 6.689098 0.000000 19 O 6.653242 7.121740 2.813552 0.000000 20 H 9.145762 10.753927 6.590735 5.216131 0.000000 21 H 8.813371 10.336456 6.712940 4.665517 1.763746 22 H 7.855701 9.673139 6.675053 5.083513 1.782890 23 H 5.886494 7.611495 4.968679 3.896992 3.270520 24 H 6.451306 7.403434 2.471710 2.791425 4.358991 25 H 4.658020 5.381260 3.321790 2.023290 5.801270 26 H 5.547656 5.215631 2.081867 2.655683 7.469023 27 H 4.868009 4.655804 2.591278 4.576802 8.123231 28 H 3.591471 5.185957 4.206127 4.029650 5.736855 29 H 4.878767 6.549205 4.958439 5.632753 5.942507 30 H 2.557359 3.196193 4.238857 4.209231 7.587526 31 H 3.567578 2.780106 3.998046 4.613702 8.808535 32 H 0.970564 3.193553 7.410090 7.446758 9.496162 33 H 3.241022 0.970709 7.422564 8.019467 11.690555 34 H 6.915919 6.672580 0.969178 3.658629 7.519297 35 H 7.312527 7.937231 2.954339 0.979850 4.485284 21 22 23 24 25 21 H 0.000000 22 H 1.780707 0.000000 23 H 3.357306 2.236742 0.000000 24 H 4.770594 4.403994 2.785217 0.000000 25 H 5.242724 5.069610 3.319770 3.056971 0.000000 26 H 7.130365 7.146364 5.342726 3.712357 2.451011 27 H 8.253117 7.749303 5.614964 3.855282 3.795709 28 H 5.699975 4.740782 2.538829 3.060978 2.445519 29 H 6.554505 5.249619 3.299682 3.456436 4.549034 30 H 7.215277 6.615117 4.538822 4.383018 2.326072 31 H 8.452925 8.061885 5.989399 5.089847 3.242967 32 H 9.229050 8.129661 6.239061 7.037280 5.445876 33 H 11.301326 10.616167 8.536394 8.253730 6.325012 34 H 7.677537 7.626222 5.868422 3.348033 4.065754 35 H 4.114414 4.637220 3.706252 2.447004 2.746001 26 27 28 29 30 26 H 0.000000 27 H 2.602995 0.000000 28 H 4.048577 3.693759 0.000000 29 H 5.592937 4.276315 2.340462 0.000000 30 H 3.053949 3.059569 2.281682 4.222901 0.000000 31 H 2.450378 2.480368 3.813423 5.401735 1.776089 32 H 6.457393 5.600630 4.072474 5.031408 3.446359 33 H 5.980087 5.256383 6.076687 7.276056 4.137359 34 H 2.308386 2.399044 4.865108 5.477903 4.615796 35 H 3.400660 5.017119 4.338063 5.622597 4.925566 31 32 33 34 35 31 H 0.000000 32 H 4.503154 0.000000 33 H 3.546114 3.736203 0.000000 34 H 4.020618 7.710161 7.312797 0.000000 35 H 5.415533 8.050386 8.835941 3.856480 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.076577 -2.066741 -0.746995 2 6 0 4.212875 -0.860760 -0.426370 3 8 0 4.703802 0.263607 -0.311761 4 7 0 2.875177 -1.094583 -0.297050 5 6 0 1.985723 -0.092237 0.292389 6 6 0 1.525644 0.986672 -0.711223 7 6 0 0.612186 1.977657 0.040348 8 6 0 -0.568279 1.239405 0.712164 9 8 0 -0.109535 0.141792 1.503017 10 6 0 0.738501 -0.784736 0.851236 11 8 0 1.142514 -1.734996 1.793857 12 6 0 -1.664299 0.839230 -0.278350 13 8 0 -2.763325 0.298519 0.484326 14 15 0 -3.967894 -0.482931 -0.231548 15 8 0 -5.016113 -0.962889 0.687559 16 8 0 -3.209400 -1.628362 -1.093228 17 8 0 -4.462508 0.536960 -1.389970 18 8 0 1.421720 2.620587 1.013858 19 8 0 2.570908 1.654834 -1.365798 20 1 0 5.853197 -2.155355 0.018785 21 1 0 5.578719 -1.895623 -1.704004 22 1 0 4.518964 -3.006647 -0.802081 23 1 0 2.590331 -2.058149 -0.182614 24 1 0 2.498920 0.398785 1.126031 25 1 0 0.917686 0.494870 -1.488455 26 1 0 0.228208 2.707134 -0.689729 27 1 0 -1.033187 1.910952 1.443475 28 1 0 0.184014 -1.276854 0.029203 29 1 0 0.337520 -2.062964 2.228345 30 1 0 -1.321146 0.093877 -1.001169 31 1 0 -2.010880 1.721401 -0.828179 32 1 0 -3.594122 -2.493915 -0.881565 33 1 0 -5.397358 0.757550 -1.249710 34 1 0 0.903561 3.326652 1.428936 35 1 0 3.399681 1.492971 -0.868765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6663981 0.1586942 0.1470256 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1805.6178380835 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65463240 A.U. after 11 cycles Convg = 0.5744D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003058318 RMS 0.000277055 Step number 18 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 1.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00215 0.00238 0.00362 0.00635 0.00857 Eigenvalues --- 0.01164 0.01343 0.01364 0.01476 0.01916 Eigenvalues --- 0.01983 0.02795 0.02932 0.03056 0.03111 Eigenvalues --- 0.03875 0.04423 0.04563 0.04771 0.04970 Eigenvalues --- 0.05234 0.05276 0.05386 0.05435 0.05667 Eigenvalues --- 0.05945 0.06113 0.06451 0.06647 0.06943 Eigenvalues --- 0.07054 0.07258 0.07409 0.08054 0.09210 Eigenvalues --- 0.10606 0.11614 0.12445 0.13789 0.14236 Eigenvalues --- 0.14317 0.14613 0.14845 0.15287 0.15873 Eigenvalues --- 0.15998 0.16001 0.16020 0.16095 0.16156 Eigenvalues --- 0.16322 0.16569 0.16845 0.18068 0.19222 Eigenvalues --- 0.19804 0.20332 0.21237 0.21688 0.21987 Eigenvalues --- 0.23510 0.25100 0.25357 0.25490 0.26221 Eigenvalues --- 0.26921 0.27368 0.27626 0.34170 0.34230 Eigenvalues --- 0.34264 0.34311 0.34329 0.34400 0.34449 Eigenvalues --- 0.34519 0.34642 0.34696 0.37200 0.38156 Eigenvalues --- 0.38422 0.38945 0.41289 0.41406 0.41948 Eigenvalues --- 0.45396 0.49766 0.50952 0.51338 0.54094 Eigenvalues --- 0.61078 0.62231 0.69371 0.76900 0.78785 Eigenvalues --- 0.90012 0.94361 0.99491 1.042661000.00000 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 Cosine: 0.868 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.64376 -0.64376 Cosine: 0.868 > 0.500 Length: 1.151 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.02338891 RMS(Int)= 0.00015452 Iteration 2 RMS(Cart)= 0.00026451 RMS(Int)= 0.00001460 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001460 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86789 0.00013 -0.00160 0.00023 -0.00137 2.86652 R2 2.06786 -0.00001 0.00002 0.00003 0.00004 2.06790 R3 2.06776 0.00005 0.00006 0.00009 0.00015 2.06790 R4 2.06784 -0.00006 0.00001 -0.00012 -0.00011 2.06773 R5 2.32854 -0.00026 -0.00002 -0.00045 -0.00048 2.32807 R6 2.57782 0.00069 0.00153 0.00076 0.00229 2.58010 R7 2.76654 -0.00016 -0.00027 -0.00098 -0.00125 2.76529 R8 1.91105 0.00043 0.00053 0.00027 0.00081 1.91185 R9 2.91714 -0.00016 0.00069 0.00002 0.00071 2.91784 R10 2.89531 0.00002 0.00052 0.00011 0.00063 2.89594 R11 2.06960 -0.00006 0.00013 -0.00019 -0.00006 2.06954 R12 2.91613 0.00014 -0.00034 0.00041 0.00007 2.91620 R13 2.65066 -0.00012 0.00052 -0.00016 0.00036 2.65103 R14 2.08348 -0.00008 -0.00003 -0.00036 -0.00039 2.08309 R15 2.92135 -0.00013 0.00040 -0.00017 0.00023 2.92159 R16 2.68343 -0.00004 -0.00008 0.00008 -0.00000 2.68343 R17 2.08092 0.00002 -0.00001 0.00003 0.00002 2.08094 R18 2.69950 -0.00013 0.00049 -0.00043 0.00006 2.69956 R19 2.89228 -0.00011 0.00003 -0.00031 -0.00028 2.89200 R20 2.07176 0.00006 -0.00016 0.00021 0.00005 2.07180 R21 2.67410 -0.00016 -0.00032 0.00011 -0.00021 2.67390 R22 2.64207 -0.00040 0.00113 -0.00085 0.00027 2.64235 R23 2.09186 0.00013 -0.00058 0.00032 -0.00026 2.09160 R24 1.83640 -0.00002 -0.00009 -0.00002 -0.00010 1.83630 R25 2.72665 -0.00001 -0.00104 -0.00008 -0.00112 2.72552 R26 2.06644 0.00009 -0.00023 0.00024 0.00001 2.06645 R27 2.07066 -0.00005 0.00014 -0.00018 -0.00005 2.07061 R28 3.03189 -0.00306 -0.00343 -0.00408 -0.00751 3.02438 R29 2.78623 0.00018 -0.00047 0.00008 -0.00039 2.78584 R30 3.06452 -0.00023 -0.00063 0.00003 -0.00060 3.06391 R31 3.06273 -0.00020 -0.00065 0.00010 -0.00055 3.06219 R32 1.83410 0.00050 -0.00167 0.00034 -0.00132 1.83278 R33 1.83437 0.00050 -0.00171 0.00033 -0.00138 1.83299 R34 1.83148 -0.00001 -0.00010 -0.00000 -0.00010 1.83138 R35 1.85165 -0.00024 0.00039 -0.00043 -0.00004 1.85160 A1 1.89697 0.00001 0.00163 0.00046 0.00208 1.89905 A2 1.89830 -0.00001 -0.00124 -0.00040 -0.00164 1.89666 A3 1.98580 -0.00008 0.00015 -0.00026 -0.00011 1.98568 A4 1.87448 -0.00004 -0.00016 -0.00034 -0.00049 1.87398 A5 1.90428 0.00007 0.00037 0.00028 0.00065 1.90492 A6 1.90091 0.00006 -0.00077 0.00025 -0.00052 1.90038 A7 2.11532 0.00027 -0.00052 0.00115 0.00063 2.11595 A8 2.02852 -0.00016 -0.00022 -0.00094 -0.00116 2.02736 A9 2.13919 -0.00011 0.00070 -0.00015 0.00055 2.13975 A10 2.11367 -0.00084 -0.00049 -0.00059 -0.00119 2.11248 A11 2.03785 0.00047 -0.00390 0.00328 -0.00073 2.03712 A12 2.02158 0.00038 -0.00432 0.00279 -0.00164 2.01995 A13 1.97996 -0.00012 0.00124 0.00011 0.00135 1.98130 A14 1.90919 0.00011 -0.00078 0.00118 0.00042 1.90961 A15 1.90577 -0.00006 0.00225 -0.00083 0.00141 1.90719 A16 1.88643 0.00003 -0.00329 -0.00048 -0.00379 1.88265 A17 1.89777 0.00002 0.00084 0.00006 0.00090 1.89867 A18 1.88226 0.00004 -0.00037 -0.00005 -0.00042 1.88184 A19 1.88453 -0.00012 -0.00145 -0.00007 -0.00153 1.88300 A20 1.99789 -0.00004 0.00169 0.00055 0.00225 2.00014 A21 1.88694 0.00005 0.00020 -0.00001 0.00019 1.88713 A22 1.94174 0.00021 0.00032 0.00150 0.00183 1.94357 A23 1.87904 0.00007 -0.00037 0.00040 0.00003 1.87906 A24 1.86965 -0.00016 -0.00047 -0.00242 -0.00290 1.86675 A25 1.93584 0.00003 0.00071 0.00025 0.00095 1.93679 A26 1.86209 -0.00006 0.00018 0.00006 0.00024 1.86233 A27 1.88485 0.00000 0.00022 -0.00023 -0.00001 1.88485 A28 1.93223 0.00005 -0.00007 0.00078 0.00072 1.93294 A29 1.91581 -0.00003 -0.00072 -0.00045 -0.00117 1.91464 A30 1.93198 0.00000 -0.00027 -0.00042 -0.00070 1.93128 A31 1.94153 0.00006 0.00036 0.00066 0.00101 1.94255 A32 1.97190 -0.00014 0.00098 -0.00178 -0.00081 1.97110 A33 1.89777 0.00002 -0.00087 0.00031 -0.00056 1.89721 A34 1.96856 -0.00002 0.00004 -0.00162 -0.00158 1.96698 A35 1.81063 -0.00001 -0.00017 0.00108 0.00091 1.81154 A36 1.86313 0.00011 -0.00055 0.00175 0.00120 1.86433 A37 2.02700 0.00000 -0.00083 0.00031 -0.00054 2.02646 A38 1.93897 0.00003 -0.00006 -0.00046 -0.00054 1.93842 A39 1.89429 0.00009 -0.00062 0.00057 -0.00004 1.89425 A40 1.91541 -0.00014 -0.00002 -0.00036 -0.00038 1.91503 A41 1.88352 -0.00009 0.00036 -0.00049 -0.00012 1.88340 A42 1.91021 0.00005 0.00100 -0.00010 0.00091 1.91112 A43 1.92118 0.00006 -0.00068 0.00086 0.00018 1.92135 A44 1.86654 0.00015 0.00018 0.00065 0.00084 1.86737 A45 1.87690 0.00009 0.00035 0.00046 0.00082 1.87772 A46 1.96198 0.00004 -0.00058 0.00062 0.00004 1.96201 A47 1.91850 -0.00007 0.00090 -0.00092 -0.00002 1.91849 A48 1.91027 -0.00004 -0.00092 -0.00017 -0.00109 1.90918 A49 1.90288 -0.00002 0.00010 -0.00006 0.00003 1.90292 A50 1.89266 -0.00000 0.00016 0.00005 0.00021 1.89287 A51 2.11594 0.00023 0.00030 0.00152 0.00183 2.11777 A52 1.99783 0.00037 0.00082 0.00225 0.00307 2.00090 A53 1.80282 -0.00027 0.00044 -0.00138 -0.00093 1.80189 A54 1.81475 -0.00018 0.00079 -0.00131 -0.00052 1.81423 A55 2.01953 -0.00011 -0.00068 -0.00086 -0.00155 2.01799 A56 2.01910 -0.00024 -0.00111 -0.00165 -0.00276 2.01634 A57 1.77974 0.00042 -0.00007 0.00294 0.00287 1.78262 A58 1.90564 -0.00007 -0.00120 0.00064 -0.00056 1.90509 A59 1.91095 -0.00015 -0.00127 -0.00001 -0.00128 1.90967 A60 1.89512 0.00014 0.00013 0.00072 0.00085 1.89597 A61 1.89114 0.00007 -0.00100 -0.00023 -0.00123 1.88991 D1 0.99685 -0.00001 0.00443 0.00030 0.00473 1.00158 D2 -2.16275 0.00001 0.00209 0.00426 0.00636 -2.15639 D3 -1.03882 0.00004 0.00440 0.00067 0.00507 -1.03375 D4 2.08476 0.00006 0.00206 0.00463 0.00670 2.09146 D5 3.12228 0.00003 0.00618 0.00082 0.00700 3.12929 D6 -0.03732 0.00005 0.00385 0.00478 0.00863 -0.02869 D7 2.90458 0.00009 0.00146 0.00613 0.00760 2.91218 D8 0.27019 -0.00006 0.02201 -0.00641 0.01559 0.28578 D9 -0.25529 0.00012 -0.00092 0.01017 0.00925 -0.24604 D10 -2.88968 -0.00003 0.01963 -0.00237 0.01724 -2.87244 D11 1.44996 -0.00033 -0.00350 -0.00664 -0.01014 1.43982 D12 -2.72572 -0.00029 -0.00743 -0.00633 -0.01378 -2.73951 D13 -0.66959 -0.00022 -0.00701 -0.00619 -0.01322 -0.68281 D14 -2.19439 -0.00015 -0.02377 0.00594 -0.01781 -2.21220 D15 -0.08689 -0.00012 -0.02770 0.00624 -0.02145 -0.10834 D16 1.96924 -0.00004 -0.02729 0.00638 -0.02089 1.94835 D17 -3.13233 0.00011 0.00258 0.00224 0.00481 -3.12752 D18 -0.95944 0.00026 0.00307 0.00453 0.00760 -0.95184 D19 1.12255 0.00007 0.00368 0.00181 0.00548 1.12803 D20 1.03057 0.00003 0.00510 0.00101 0.00609 1.03666 D21 -3.07973 0.00018 0.00559 0.00330 0.00888 -3.07085 D22 -0.99774 -0.00002 0.00619 0.00058 0.00676 -0.99098 D23 -1.00831 -0.00004 0.00688 0.00130 0.00817 -1.00014 D24 1.16458 0.00011 0.00737 0.00359 0.01096 1.17554 D25 -3.03661 -0.00008 0.00797 0.00086 0.00884 -3.02777 D26 3.07909 -0.00001 -0.00529 -0.00206 -0.00736 3.07173 D27 1.01091 0.00003 -0.00532 -0.00154 -0.00686 1.00404 D28 -1.08926 -0.00002 -0.00409 -0.00273 -0.00683 -1.09608 D29 -1.04060 -0.00007 -0.00639 -0.00149 -0.00787 -1.04847 D30 -3.10878 -0.00003 -0.00641 -0.00097 -0.00738 -3.11616 D31 1.07424 -0.00008 -0.00518 -0.00216 -0.00734 1.06690 D32 1.00828 -0.00002 -0.00735 -0.00170 -0.00904 0.99924 D33 -1.05989 0.00002 -0.00737 -0.00118 -0.00855 -1.06844 D34 3.12313 -0.00003 -0.00615 -0.00236 -0.00851 3.11461 D35 -0.97461 -0.00001 -0.00193 0.00078 -0.00115 -0.97576 D36 1.13112 0.00003 -0.00149 0.00191 0.00042 1.13154 D37 -3.07458 0.00001 -0.00160 0.00133 -0.00027 -3.07485 D38 3.10243 -0.00002 -0.00326 -0.00091 -0.00417 3.09826 D39 -1.07502 0.00002 -0.00282 0.00022 -0.00260 -1.07763 D40 1.00246 -0.00000 -0.00294 -0.00036 -0.00330 0.99916 D41 1.05884 0.00002 -0.00264 0.00094 -0.00170 1.05714 D42 -3.11861 0.00006 -0.00220 0.00207 -0.00013 -3.11874 D43 -1.04113 0.00003 -0.00231 0.00149 -0.00082 -1.04195 D44 -0.29012 0.00010 -0.00452 -0.00990 -0.01442 -0.30454 D45 1.85209 0.00008 -0.00492 -0.00839 -0.01331 1.83879 D46 -2.38179 0.00018 -0.00548 -0.00853 -0.01401 -2.39580 D47 0.89703 -0.00003 -0.00247 -0.00202 -0.00450 0.89253 D48 -1.33777 0.00006 -0.00363 0.00110 -0.00254 -1.34030 D49 2.88037 -0.00000 -0.00298 -0.00020 -0.00317 2.87720 D50 -1.16664 -0.00001 -0.00310 -0.00275 -0.00586 -1.17250 D51 2.88175 0.00008 -0.00426 0.00037 -0.00389 2.87786 D52 0.81670 0.00002 -0.00360 -0.00093 -0.00453 0.81217 D53 2.97850 -0.00003 -0.00222 -0.00244 -0.00466 2.97384 D54 0.74371 0.00006 -0.00338 0.00068 -0.00270 0.74101 D55 -1.32134 -0.00000 -0.00272 -0.00061 -0.00334 -1.32468 D56 3.02140 -0.00006 -0.00720 -0.00433 -0.01152 3.00988 D57 -1.15374 -0.00003 -0.00626 -0.00354 -0.00981 -1.16355 D58 0.97485 -0.00003 -0.00742 -0.00387 -0.01129 0.96357 D59 -0.92330 0.00011 0.00325 0.00141 0.00467 -0.91864 D60 1.31329 -0.00005 0.00492 -0.00180 0.00312 1.31641 D61 -2.96064 0.00007 0.00419 0.00014 0.00433 -2.95631 D62 -3.03274 -0.00001 -0.00048 0.00164 0.00116 -3.03158 D63 1.14667 -0.00004 0.00079 0.00116 0.00195 1.14862 D64 -0.96332 -0.00002 0.00034 0.00132 0.00167 -0.96165 D65 1.02983 0.00005 -0.00184 0.00363 0.00179 1.03161 D66 -1.07395 0.00002 -0.00057 0.00315 0.00258 -1.07138 D67 3.09924 0.00004 -0.00102 0.00331 0.00230 3.10154 D68 -0.94760 0.00001 -0.00133 0.00213 0.00079 -0.94681 D69 -3.05138 -0.00002 -0.00007 0.00165 0.00158 -3.04980 D70 1.12182 -0.00000 -0.00051 0.00181 0.00130 1.12312 D71 1.00875 -0.00010 0.00221 0.00025 0.00246 1.01120 D72 3.08341 -0.00002 0.00165 0.00038 0.00202 3.08543 D73 -1.10914 0.00002 0.00161 0.00107 0.00268 -1.10646 D74 2.99549 0.00008 0.00411 0.00337 0.00748 3.00297 D75 0.89258 0.00004 0.00433 0.00388 0.00822 0.90080 D76 -1.19111 0.00000 0.00329 0.00380 0.00709 -1.18402 D77 -2.93218 -0.00021 -0.00669 -0.01736 -0.02405 -2.95623 D78 -0.79607 -0.00013 -0.00773 -0.01642 -0.02415 -0.82023 D79 1.27156 -0.00017 -0.00802 -0.01650 -0.02452 1.24705 D80 -3.13361 -0.00004 -0.00372 -0.00304 -0.00675 -3.14036 D81 0.93868 0.00006 -0.00369 -0.00234 -0.00604 0.93264 D82 -0.91431 -0.00025 -0.00401 -0.00465 -0.00866 -0.92297 D83 2.22468 0.00032 0.00304 0.02126 0.02430 2.24898 D84 0.02763 0.00012 0.00210 0.01998 0.02208 0.04971 D85 -2.17901 0.00018 0.00399 0.02038 0.02437 -2.15464 D86 -2.10696 -0.00008 0.00298 -0.01685 -0.01388 -2.12083 D87 0.09903 0.00009 0.00391 -0.01605 -0.01215 0.08689 D88 2.30596 0.00012 0.00229 -0.01595 -0.01365 2.29230 Item Value Threshold Converged? Maximum Force 0.003058 0.002500 NO RMS Force 0.000277 0.001667 YES Maximum Displacement 0.131141 0.010000 NO RMS Displacement 0.023351 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516897 0.000000 3 O 2.399332 1.231960 0.000000 4 N 2.447702 1.365333 2.279090 0.000000 5 C 3.811387 2.462853 2.805880 1.463329 0.000000 6 C 4.678046 3.269257 3.277533 2.515716 1.544055 7 C 6.069369 4.603006 4.440667 3.829908 2.495855 8 C 6.702492 5.343555 5.453066 4.282139 2.910985 9 O 6.071222 4.839198 5.144146 3.697531 2.430888 10 C 4.801985 3.705927 4.265039 2.445497 1.532463 11 O 4.702222 3.894794 4.602355 2.786638 2.380287 12 C 7.360827 6.123314 6.392068 4.941381 3.813151 13 O 8.290081 7.136131 7.509472 5.868381 4.772836 14 P 9.229541 8.216835 8.718564 6.898842 6.006872 15 O 10.280023 9.315433 9.857981 7.973570 7.078609 16 O 8.362928 7.539768 8.209576 6.210798 5.629433 17 O 9.953837 8.873573 9.251905 7.635664 6.715955 18 O 6.190809 4.680684 4.240480 4.196136 2.862292 19 O 4.518732 3.140785 2.749143 2.965867 2.481031 20 H 1.094286 2.137457 2.701682 3.175990 4.392838 21 H 1.094287 2.135699 2.710577 3.152333 4.486603 22 H 1.094198 2.199164 3.311367 2.569873 4.013153 23 H 2.550359 2.032190 3.141979 1.011709 2.109625 24 H 4.032428 2.637311 2.640391 2.097295 1.095152 25 H 4.938138 3.717048 3.968374 2.792658 2.158285 26 H 6.797790 5.349225 5.103121 4.649516 3.447540 27 H 7.609579 6.216616 6.212383 5.227387 3.799581 28 H 5.022521 4.079568 4.787342 2.720139 2.172173 29 H 5.601809 4.854298 5.569129 3.704764 3.217994 30 H 6.766404 5.652306 6.068793 4.428478 3.560992 31 H 8.038733 6.750627 6.884830 5.670301 4.531435 32 H 8.759512 8.054823 8.816137 6.711751 6.240759 33 H 10.901861 9.811661 10.173659 8.567560 7.610619 34 H 7.150383 5.642794 5.168272 5.138404 3.763748 35 H 3.933527 2.528366 1.873243 2.707073 2.425099 6 7 8 9 10 6 C 0.000000 7 C 1.543186 0.000000 8 C 2.545450 1.546038 0.000000 9 O 2.879408 2.456724 1.428546 0.000000 10 C 2.486876 2.880016 2.412860 1.414965 0.000000 11 O 3.717303 4.140490 3.597607 2.274690 1.398271 12 C 3.224312 2.564438 1.530379 2.463762 3.111894 13 O 4.507136 3.795632 2.399163 2.846728 3.685976 14 P 5.715047 5.203951 3.925332 4.283821 4.856593 15 O 6.973338 6.382072 4.963302 5.099536 5.771335 16 O 5.438985 5.379409 4.304964 4.440805 4.521204 17 O 6.057175 5.458804 4.474030 5.244852 5.836579 18 O 2.378553 1.420008 2.441767 2.959499 3.479686 19 O 1.402863 2.434404 3.789239 4.210157 3.770501 20 H 5.394620 6.670889 7.298030 6.564099 5.367120 21 H 5.063733 6.526436 7.308554 6.840411 5.587249 22 H 4.985951 6.384433 6.799550 6.057733 4.691820 23 H 3.274658 4.502994 4.658139 3.867219 2.473483 24 H 2.161610 2.684594 3.200981 2.643365 2.138948 25 H 1.102326 2.151464 2.758013 3.179379 2.665857 26 H 2.154980 1.101186 2.179602 3.391482 3.847690 27 H 3.470651 2.163153 1.096352 1.997392 3.279578 28 H 2.725757 3.276980 2.712606 2.067052 1.106827 29 H 4.398002 4.606326 3.747736 2.367669 1.921872 30 H 3.000478 2.893319 2.194106 2.779537 2.904436 31 H 3.614540 2.773276 2.164570 3.396784 4.080331 32 H 6.219504 6.223269 5.084152 5.022669 5.028286 33 H 6.963208 6.263438 5.230777 5.995232 6.684643 34 H 3.231392 1.958296 2.658595 3.355938 4.163679 35 H 1.946932 2.966900 4.276855 4.447624 3.905071 11 12 13 14 15 11 O 0.000000 12 C 4.333861 0.000000 13 O 4.594084 1.442284 0.000000 14 P 5.656468 2.653802 1.600435 0.000000 15 O 6.315960 3.925164 2.588863 1.474202 0.000000 16 O 5.270567 3.016771 2.525637 1.621352 2.620928 17 O 6.855777 3.027632 2.537211 1.620440 2.618790 18 O 4.440630 3.789730 4.815463 6.340009 7.374540 19 O 4.850846 4.448073 5.807039 6.976170 8.287118 20 H 5.062593 8.103717 8.981226 9.999064 10.982060 21 H 5.657168 7.875484 8.906132 9.792951 10.925864 22 H 4.451937 7.308236 8.112652 8.912232 9.897248 23 H 2.456481 5.163924 5.902910 6.787598 7.765061 24 H 2.619024 4.412628 5.299041 6.674751 7.653664 25 H 3.967309 2.874180 4.182196 5.148312 6.491653 26 H 5.169749 2.687657 4.012968 5.280362 6.540929 27 H 4.260804 2.124845 2.553287 4.134905 4.967031 28 H 2.059906 2.825857 3.377772 4.260395 5.268981 29 H 0.971726 4.323305 4.269676 5.220942 5.688544 30 H 4.146277 1.093519 2.079202 2.822495 4.199769 31 H 5.361296 1.095719 2.076371 2.994606 4.299781 32 H 5.564231 3.898306 3.221112 2.145060 2.610527 33 H 7.648256 3.864944 3.187094 2.147483 2.613213 34 H 5.094765 3.963839 4.853171 6.399524 7.349691 35 H 4.761459 5.139210 6.421974 7.661790 8.908997 16 17 18 19 20 16 O 0.000000 17 O 2.521771 0.000000 18 O 6.638634 6.674297 0.000000 19 O 6.662190 7.130405 2.817259 0.000000 20 H 9.206900 10.796272 6.584691 5.210097 0.000000 21 H 8.866202 10.381209 6.700627 4.650714 1.763508 22 H 7.921331 9.727341 6.669292 5.071870 1.783274 23 H 5.958186 7.670291 4.965350 3.901648 3.264619 24 H 6.483662 7.410916 2.467479 2.799542 4.364759 25 H 4.669861 5.405722 3.321796 2.021182 5.800692 26 H 5.535893 5.199607 2.081384 2.656289 7.464534 27 H 4.872197 4.634474 2.589917 4.578276 8.121491 28 H 3.637050 5.219760 4.204894 4.021123 5.745393 29 H 4.922244 6.566881 4.970491 5.634382 5.953351 30 H 2.556385 3.221392 4.239525 4.209699 7.597192 31 H 3.542397 2.765751 3.995315 4.611820 8.811503 32 H 0.969864 3.185718 7.435230 7.464663 9.579206 33 H 3.237379 0.969977 7.410272 8.031017 11.729710 34 H 6.923362 6.648719 0.969127 3.658213 7.514123 35 H 7.332719 7.946744 2.947720 0.979826 4.485146 21 22 23 24 25 21 H 0.000000 22 H 1.780392 0.000000 23 H 3.364393 2.238426 0.000000 24 H 4.772861 4.407861 2.778499 0.000000 25 H 5.238896 5.065952 3.332853 3.057263 0.000000 26 H 7.120181 7.140862 5.348874 3.709076 2.451287 27 H 8.247585 7.749845 5.615928 3.845402 3.796175 28 H 5.703554 4.748888 2.551224 3.060580 2.432624 29 H 6.558633 5.255186 3.285259 3.461676 4.539987 30 H 7.222734 6.625355 4.560197 4.383295 2.328927 31 H 8.452365 8.066383 6.004898 5.085504 3.245011 32 H 9.298478 8.214992 6.327727 7.088956 5.462767 33 H 11.344236 10.667194 8.590649 8.259121 6.350989 34 H 7.664317 7.622677 5.868298 3.346121 4.065584 35 H 4.106930 4.633770 3.713582 2.456020 2.747089 26 27 28 29 30 26 H 0.000000 27 H 2.603084 0.000000 28 H 4.040426 3.694362 0.000000 29 H 5.593697 4.282313 2.338538 0.000000 30 H 3.051585 3.060132 2.278433 4.214853 0.000000 31 H 2.446087 2.481767 3.810737 5.399639 1.776207 32 H 6.453105 5.618734 4.132953 5.101162 3.447320 33 H 5.971256 5.238782 6.107294 7.288928 4.162852 34 H 2.304628 2.404718 4.869248 5.499442 4.618208 35 H 3.394409 5.012240 4.336039 5.629767 4.928193 31 32 33 34 35 31 H 0.000000 32 H 4.481539 0.000000 33 H 3.544298 3.718766 0.000000 34 H 4.018327 7.733422 7.292262 0.000000 35 H 5.411277 8.083302 8.846531 3.845753 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.103072 -2.033775 -0.760428 2 6 0 4.227838 -0.839961 -0.429141 3 8 0 4.706208 0.288845 -0.307956 4 7 0 2.892434 -1.091131 -0.295940 5 6 0 1.993349 -0.098981 0.294498 6 6 0 1.527504 0.982233 -0.704538 7 6 0 0.609600 1.964144 0.053570 8 6 0 -0.567649 1.217282 0.721788 9 8 0 -0.105907 0.113084 1.501713 10 6 0 0.746529 -0.802778 0.840898 11 8 0 1.150982 -1.763296 1.773092 12 6 0 -1.663472 0.822068 -0.270702 13 8 0 -2.760996 0.273706 0.487535 14 15 0 -3.978527 -0.474753 -0.232756 15 8 0 -5.020039 -0.975670 0.682452 16 8 0 -3.240064 -1.599534 -1.137368 17 8 0 -4.481991 0.584836 -1.350621 18 8 0 1.416656 2.606560 1.029472 19 8 0 2.567211 1.657834 -1.360735 20 1 0 5.880727 -2.124076 0.004137 21 1 0 5.603827 -1.846791 -1.715281 22 1 0 4.554238 -2.978009 -0.827304 23 1 0 2.621552 -2.058039 -0.172377 24 1 0 2.497085 0.390693 1.134634 25 1 0 0.921291 0.491172 -1.483310 26 1 0 0.221121 2.695779 -0.671968 27 1 0 -1.032424 1.882079 1.459362 28 1 0 0.196726 -1.286443 0.010928 29 1 0 0.345795 -2.104813 2.196519 30 1 0 -1.319605 0.082044 -0.998647 31 1 0 -2.011849 1.707378 -0.814264 32 1 0 -3.643542 -2.463935 -0.962290 33 1 0 -5.415840 0.796952 -1.196386 34 1 0 0.899069 3.314456 1.442018 35 1 0 3.395583 1.508451 -0.859194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6711180 0.1578901 0.1464638 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1805.0393071048 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65468660 A.U. after 11 cycles Convg = 0.5581D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001202345 RMS 0.000187026 Step number 19 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 9.69D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00209 0.00237 0.00302 0.00624 0.00858 Eigenvalues --- 0.01165 0.01344 0.01368 0.01445 0.01661 Eigenvalues --- 0.02008 0.02796 0.02943 0.03064 0.03113 Eigenvalues --- 0.03878 0.04433 0.04569 0.04805 0.04972 Eigenvalues --- 0.05133 0.05275 0.05384 0.05401 0.05666 Eigenvalues --- 0.05933 0.06089 0.06448 0.06639 0.06951 Eigenvalues --- 0.07079 0.07257 0.07443 0.08049 0.09198 Eigenvalues --- 0.10620 0.11622 0.12517 0.13792 0.14238 Eigenvalues --- 0.14328 0.14621 0.14876 0.15301 0.15905 Eigenvalues --- 0.15992 0.16001 0.16035 0.16061 0.16170 Eigenvalues --- 0.16283 0.16551 0.16879 0.18133 0.19166 Eigenvalues --- 0.19832 0.20318 0.20883 0.21685 0.22006 Eigenvalues --- 0.23614 0.25100 0.25154 0.25553 0.26059 Eigenvalues --- 0.26859 0.27387 0.27575 0.34177 0.34230 Eigenvalues --- 0.34261 0.34314 0.34335 0.34384 0.34446 Eigenvalues --- 0.34539 0.34642 0.34692 0.37383 0.38203 Eigenvalues --- 0.38488 0.39390 0.41128 0.41393 0.41603 Eigenvalues --- 0.47099 0.50822 0.50961 0.51338 0.53929 Eigenvalues --- 0.60603 0.62238 0.71350 0.76901 0.80880 Eigenvalues --- 0.87368 0.94201 0.99515 1.057781000.00000 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 Cosine: 0.173 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.75439 -1.04463 0.29023 Cosine: 0.926 > 0.500 Length: 1.213 GDIIS step was calculated using 3 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.02399392 RMS(Int)= 0.00023982 Iteration 2 RMS(Cart)= 0.00036740 RMS(Int)= 0.00000633 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86652 0.00048 -0.00031 0.00070 0.00038 2.86690 R2 2.06790 -0.00001 0.00003 0.00001 0.00003 2.06793 R3 2.06790 0.00003 0.00008 0.00003 0.00011 2.06801 R4 2.06773 -0.00004 -0.00008 -0.00009 -0.00018 2.06756 R5 2.32807 -0.00013 -0.00035 -0.00018 -0.00053 2.32754 R6 2.58010 0.00004 0.00103 0.00001 0.00105 2.58115 R7 2.76529 0.00023 -0.00082 0.00005 -0.00077 2.76452 R8 1.91185 0.00014 0.00037 -0.00009 0.00028 1.91213 R9 2.91784 -0.00011 0.00022 0.00001 0.00023 2.91807 R10 2.89594 -0.00013 0.00024 -0.00015 0.00009 2.89602 R11 2.06954 0.00001 -0.00011 0.00009 -0.00002 2.06952 R12 2.91620 0.00010 0.00020 -0.00005 0.00016 2.91636 R13 2.65103 -0.00033 0.00004 -0.00049 -0.00045 2.65057 R14 2.08309 -0.00002 -0.00028 -0.00003 -0.00031 2.08279 R15 2.92159 -0.00007 -0.00000 0.00008 0.00008 2.92166 R16 2.68343 -0.00000 0.00003 -0.00000 0.00003 2.68346 R17 2.08094 0.00000 0.00002 -0.00002 -0.00000 2.08094 R18 2.69956 -0.00004 -0.00017 0.00012 -0.00006 2.69950 R19 2.89200 -0.00002 -0.00023 0.00020 -0.00002 2.89197 R20 2.07180 -0.00001 0.00011 -0.00024 -0.00013 2.07168 R21 2.67390 -0.00009 -0.00001 0.00020 0.00019 2.67408 R22 2.64235 -0.00047 -0.00030 -0.00076 -0.00106 2.64129 R23 2.09160 0.00015 0.00006 0.00014 0.00021 2.09181 R24 1.83630 0.00001 -0.00004 0.00000 -0.00004 1.83626 R25 2.72552 0.00041 -0.00038 0.00039 0.00001 2.72553 R26 2.06645 0.00006 0.00011 -0.00019 -0.00008 2.06637 R27 2.07061 -0.00001 -0.00010 0.00016 0.00006 2.07067 R28 3.02438 -0.00077 -0.00412 -0.00152 -0.00564 3.01874 R29 2.78584 0.00058 -0.00008 0.00034 0.00026 2.78610 R30 3.06391 0.00011 -0.00017 0.00019 0.00002 3.06393 R31 3.06219 0.00027 -0.00012 0.00038 0.00026 3.06245 R32 1.83278 0.00118 -0.00025 0.00078 0.00054 1.83331 R33 1.83299 0.00120 -0.00027 0.00079 0.00051 1.83351 R34 1.83138 0.00000 -0.00003 -0.00003 -0.00006 1.83133 R35 1.85160 -0.00027 -0.00021 -0.00034 -0.00054 1.85106 A1 1.89905 -0.00013 0.00084 -0.00054 0.00030 1.89935 A2 1.89666 0.00013 -0.00068 0.00066 -0.00002 1.89664 A3 1.98568 -0.00009 -0.00015 -0.00046 -0.00061 1.98508 A4 1.87398 -0.00002 -0.00030 -0.00010 -0.00040 1.87358 A5 1.90492 0.00008 0.00032 0.00013 0.00046 1.90538 A6 1.90038 0.00003 -0.00005 0.00032 0.00027 1.90066 A7 2.11595 0.00012 0.00071 0.00005 0.00076 2.11672 A8 2.02736 -0.00015 -0.00078 -0.00065 -0.00143 2.02593 A9 2.13975 0.00003 0.00010 0.00056 0.00066 2.14041 A10 2.11248 -0.00044 -0.00067 0.00043 -0.00020 2.11228 A11 2.03712 0.00022 0.00121 0.00063 0.00188 2.03901 A12 2.01995 0.00023 0.00071 0.00137 0.00213 2.02208 A13 1.98130 -0.00001 0.00046 0.00056 0.00102 1.98232 A14 1.90961 -0.00003 0.00067 0.00014 0.00080 1.91042 A15 1.90719 -0.00002 0.00005 -0.00038 -0.00033 1.90685 A16 1.88265 0.00009 -0.00137 -0.00013 -0.00151 1.88114 A17 1.89867 -0.00003 0.00030 0.00014 0.00044 1.89911 A18 1.88184 0.00001 -0.00015 -0.00036 -0.00051 1.88133 A19 1.88300 -0.00005 -0.00050 -0.00062 -0.00113 1.88187 A20 2.00014 0.00002 0.00093 0.00003 0.00097 2.00111 A21 1.88713 0.00000 0.00006 0.00034 0.00039 1.88752 A22 1.94357 0.00003 0.00124 -0.00001 0.00122 1.94479 A23 1.87906 0.00005 0.00019 0.00030 0.00049 1.87956 A24 1.86675 -0.00005 -0.00197 0.00001 -0.00196 1.86479 A25 1.93679 -0.00004 0.00040 -0.00034 0.00006 1.93685 A26 1.86233 -0.00007 0.00010 -0.00092 -0.00083 1.86150 A27 1.88485 0.00001 -0.00010 0.00040 0.00030 1.88515 A28 1.93294 0.00005 0.00057 -0.00012 0.00045 1.93339 A29 1.91464 0.00002 -0.00056 0.00044 -0.00012 1.91452 A30 1.93128 0.00003 -0.00040 0.00053 0.00013 1.93141 A31 1.94255 0.00002 0.00060 0.00038 0.00097 1.94352 A32 1.97110 -0.00015 -0.00105 0.00007 -0.00098 1.97012 A33 1.89721 0.00005 -0.00003 -0.00015 -0.00018 1.89703 A34 1.96698 0.00009 -0.00121 0.00167 0.00047 1.96745 A35 1.81154 -0.00006 0.00077 -0.00129 -0.00052 1.81102 A36 1.86433 0.00005 0.00116 -0.00093 0.00023 1.86456 A37 2.02646 0.00006 -0.00003 0.00087 0.00083 2.02730 A38 1.93842 -0.00002 -0.00038 -0.00008 -0.00046 1.93796 A39 1.89425 0.00007 0.00025 0.00034 0.00059 1.89484 A40 1.91503 -0.00009 -0.00028 -0.00044 -0.00071 1.91431 A41 1.88340 -0.00000 -0.00026 0.00054 0.00028 1.88368 A42 1.91112 0.00001 0.00023 -0.00017 0.00006 1.91118 A43 1.92135 0.00003 0.00044 -0.00017 0.00027 1.92162 A44 1.86737 0.00009 0.00055 0.00035 0.00090 1.86827 A45 1.87772 0.00003 0.00046 0.00018 0.00064 1.87836 A46 1.96201 0.00007 0.00029 0.00015 0.00044 1.96246 A47 1.91849 -0.00005 -0.00042 0.00078 0.00036 1.91885 A48 1.90918 -0.00006 -0.00041 -0.00172 -0.00212 1.90705 A49 1.90292 0.00002 -0.00002 0.00052 0.00050 1.90341 A50 1.89287 -0.00002 0.00009 0.00008 0.00017 1.89304 A51 2.11777 0.00031 0.00124 0.00110 0.00234 2.12010 A52 2.00090 0.00027 0.00195 0.00180 0.00375 2.00465 A53 1.80189 -0.00033 -0.00090 -0.00207 -0.00297 1.79892 A54 1.81423 -0.00019 -0.00075 -0.00114 -0.00189 1.81235 A55 2.01799 -0.00005 -0.00086 -0.00045 -0.00130 2.01668 A56 2.01634 -0.00016 -0.00158 -0.00102 -0.00260 2.01375 A57 1.78262 0.00044 0.00220 0.00279 0.00499 1.78761 A58 1.90509 0.00010 0.00012 0.00037 0.00049 1.90557 A59 1.90967 0.00003 -0.00039 -0.00011 -0.00050 1.90916 A60 1.89597 0.00001 0.00058 -0.00006 0.00052 1.89649 A61 1.88991 0.00016 -0.00048 -0.00042 -0.00090 1.88901 D1 1.00158 0.00005 0.00157 0.00390 0.00547 1.00706 D2 -2.15639 0.00002 0.00385 0.00164 0.00549 -2.15090 D3 -1.03375 0.00008 0.00184 0.00395 0.00580 -1.02795 D4 2.09146 0.00004 0.00412 0.00169 0.00582 2.09728 D5 3.12929 -0.00000 0.00250 0.00337 0.00587 3.13516 D6 -0.02869 -0.00004 0.00478 0.00111 0.00589 -0.02280 D7 2.91218 -0.00002 0.00507 0.00291 0.00798 2.92016 D8 0.28578 -0.00011 0.00184 -0.00260 -0.00075 0.28503 D9 -0.24604 -0.00006 0.00739 0.00061 0.00800 -0.23804 D10 -2.87244 -0.00015 0.00416 -0.00489 -0.00073 -2.87317 D11 1.43982 -0.00018 -0.00607 -0.00041 -0.00648 1.43334 D12 -2.73951 -0.00009 -0.00705 -0.00011 -0.00715 -2.74666 D13 -0.68281 -0.00011 -0.00681 -0.00069 -0.00750 -0.69031 D14 -2.21220 -0.00008 -0.00272 0.00484 0.00211 -2.21009 D15 -0.10834 0.00000 -0.00369 0.00514 0.00144 -0.10690 D16 1.94835 -0.00002 -0.00346 0.00456 0.00109 1.94944 D17 -3.12752 0.00005 0.00247 0.00248 0.00495 -3.12257 D18 -0.95184 0.00007 0.00435 0.00201 0.00636 -0.94548 D19 1.12803 0.00002 0.00248 0.00228 0.00476 1.13279 D20 1.03666 0.00003 0.00230 0.00204 0.00434 1.04100 D21 -3.07085 0.00005 0.00418 0.00157 0.00575 -3.06510 D22 -0.99098 0.00000 0.00231 0.00184 0.00415 -0.98683 D23 -1.00014 -0.00001 0.00306 0.00247 0.00553 -0.99461 D24 1.17554 0.00001 0.00495 0.00199 0.00694 1.18248 D25 -3.02777 -0.00004 0.00307 0.00226 0.00534 -3.02243 D26 3.07173 0.00000 -0.00316 -0.00081 -0.00397 3.06776 D27 1.00404 -0.00003 -0.00278 -0.00163 -0.00441 0.99963 D28 -1.09608 -0.00005 -0.00330 -0.00137 -0.00467 -1.10075 D29 -1.04847 0.00003 -0.00306 -0.00012 -0.00318 -1.05165 D30 -3.11616 0.00000 -0.00267 -0.00094 -0.00362 -3.11978 D31 1.06690 -0.00002 -0.00320 -0.00068 -0.00388 1.06302 D32 0.99924 0.00004 -0.00351 -0.00022 -0.00373 0.99551 D33 -1.06844 0.00001 -0.00313 -0.00104 -0.00417 -1.07261 D34 3.11461 -0.00001 -0.00365 -0.00078 -0.00443 3.11018 D35 -0.97576 -0.00000 0.00000 -0.00150 -0.00149 -0.97725 D36 1.13154 -0.00001 0.00099 -0.00242 -0.00143 1.13012 D37 -3.07485 -0.00000 0.00052 -0.00209 -0.00157 -3.07642 D38 3.09826 -0.00001 -0.00168 -0.00108 -0.00276 3.09550 D39 -1.07763 -0.00002 -0.00069 -0.00200 -0.00269 -1.08032 D40 0.99916 -0.00001 -0.00116 -0.00167 -0.00283 0.99633 D41 1.05714 -0.00000 -0.00009 -0.00127 -0.00136 1.05578 D42 -3.11874 -0.00001 0.00089 -0.00219 -0.00130 -3.12004 D43 -1.04195 -0.00001 0.00042 -0.00186 -0.00144 -1.04339 D44 -0.30454 0.00013 -0.00884 -0.00199 -0.01083 -0.31537 D45 1.83879 0.00010 -0.00782 -0.00281 -0.01063 1.82816 D46 -2.39580 0.00015 -0.00810 -0.00244 -0.01054 -2.40634 D47 0.89253 -0.00002 -0.00228 -0.00050 -0.00277 0.88976 D48 -1.34030 -0.00003 -0.00027 -0.00315 -0.00342 -1.34372 D49 2.87720 -0.00004 -0.00105 -0.00193 -0.00298 2.87422 D50 -1.17250 0.00007 -0.00302 0.00095 -0.00207 -1.17457 D51 2.87786 0.00005 -0.00101 -0.00170 -0.00272 2.87514 D52 0.81217 0.00004 -0.00179 -0.00048 -0.00228 0.80989 D53 2.97384 -0.00002 -0.00252 0.00007 -0.00244 2.97140 D54 0.74101 -0.00003 -0.00051 -0.00258 -0.00309 0.73792 D55 -1.32468 -0.00004 -0.00129 -0.00136 -0.00265 -1.32733 D56 3.00988 -0.00002 -0.00545 -0.00353 -0.00898 3.00090 D57 -1.16355 -0.00008 -0.00458 -0.00458 -0.00916 -1.17271 D58 0.96357 -0.00001 -0.00517 -0.00375 -0.00892 0.95464 D59 -0.91864 0.00005 0.00205 0.00220 0.00426 -0.91438 D60 1.31641 -0.00007 0.00014 0.00399 0.00413 1.32054 D61 -2.95631 0.00000 0.00138 0.00293 0.00431 -2.95200 D62 -3.03158 -0.00003 0.00109 -0.00756 -0.00647 -3.03805 D63 1.14862 -0.00002 0.00111 -0.00564 -0.00453 1.14409 D64 -0.96165 -0.00001 0.00110 -0.00640 -0.00529 -0.96694 D65 1.03161 -0.00001 0.00218 -0.00956 -0.00738 1.02423 D66 -1.07138 0.00000 0.00220 -0.00764 -0.00543 -1.07681 D67 3.10154 0.00001 0.00219 -0.00839 -0.00620 3.09534 D68 -0.94681 -0.00002 0.00120 -0.00832 -0.00712 -0.95393 D69 -3.04980 -0.00001 0.00122 -0.00640 -0.00518 -3.05498 D70 1.12312 -0.00000 0.00121 -0.00716 -0.00595 1.11717 D71 1.01120 -0.00012 0.00086 -0.00209 -0.00123 1.00997 D72 3.08543 -0.00004 0.00078 -0.00139 -0.00061 3.08482 D73 -1.10646 -0.00001 0.00130 -0.00138 -0.00008 -1.10654 D74 3.00297 0.00005 0.00379 0.00302 0.00681 3.00977 D75 0.90080 0.00003 0.00425 0.00261 0.00686 0.90766 D76 -1.18402 0.00000 0.00387 0.00259 0.00646 -1.17756 D77 -2.95623 -0.00017 -0.01513 -0.01230 -0.02743 -2.98366 D78 -0.82023 -0.00011 -0.01474 -0.01303 -0.02776 -0.84799 D79 1.24705 -0.00015 -0.01488 -0.01362 -0.02850 1.21854 D80 -3.14036 -0.00003 -0.00342 -0.00237 -0.00579 3.13703 D81 0.93264 0.00011 -0.00289 -0.00140 -0.00429 0.92836 D82 -0.92297 -0.00020 -0.00473 -0.00337 -0.00810 -0.93107 D83 2.24898 0.00028 0.01696 0.01680 0.03377 2.28275 D84 0.04971 0.00022 0.01571 0.01637 0.03207 0.08178 D85 -2.15464 0.00012 0.01659 0.01584 0.03242 -2.12222 D86 -2.12083 -0.00007 -0.01181 -0.01220 -0.02401 -2.14485 D87 0.08689 0.00002 -0.01092 -0.01144 -0.02236 0.06452 D88 2.29230 0.00020 -0.01133 -0.01054 -0.02188 2.27043 Item Value Threshold Converged? Maximum Force 0.001202 0.002500 YES RMS Force 0.000187 0.001667 YES Maximum Displacement 0.137704 0.010000 NO RMS Displacement 0.023979 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517100 0.000000 3 O 2.399787 1.231680 0.000000 4 N 2.447254 1.365888 2.279756 0.000000 5 C 3.811537 2.462838 2.805650 1.462923 0.000000 6 C 4.674448 3.266960 3.275212 2.516321 1.544176 7 C 6.065484 4.599113 4.434811 3.829397 2.494994 8 C 6.702617 5.342599 5.449500 4.283286 2.910762 9 O 6.073347 4.839725 5.143147 3.697369 2.430622 10 C 4.805131 3.707955 4.266007 2.445902 1.532509 11 O 4.708433 3.898772 4.606109 2.785279 2.380381 12 C 7.366282 6.127584 6.392687 4.948626 3.816516 13 O 8.291783 7.136537 7.507234 5.870040 4.771863 14 P 9.256592 8.238331 8.732409 6.923109 6.022020 15 O 10.295519 9.327067 9.864763 7.986089 7.085748 16 O 8.414303 7.583305 8.242517 6.258085 5.664594 17 O 9.999326 8.908884 9.274035 7.676071 6.738224 18 O 6.183110 4.672280 4.229632 4.191323 2.859430 19 O 4.510623 3.135836 2.746453 2.964812 2.481704 20 H 1.094304 2.137869 2.704491 3.174108 4.393752 21 H 1.094346 2.135904 2.709240 3.154126 4.486448 22 H 1.094105 2.198852 3.311216 2.567963 4.012552 23 H 2.551050 2.033949 3.143450 1.011858 2.110721 24 H 4.035396 2.638917 2.641889 2.096695 1.095142 25 H 4.936468 3.717541 3.968914 2.795954 2.158565 26 H 6.793199 5.345345 5.097070 4.650097 3.447148 27 H 7.607321 6.212794 6.205413 5.225982 3.797328 28 H 5.025853 4.081969 4.787931 2.722408 2.171769 29 H 5.606653 4.857543 5.573003 3.702620 3.218764 30 H 6.775676 5.660404 6.072666 4.440134 3.567308 31 H 8.046815 6.757708 6.887841 5.681177 4.537475 32 H 8.831795 8.118655 8.869250 6.778347 6.296377 33 H 10.945543 9.846702 10.197627 8.606631 7.633955 34 H 7.143059 5.634472 5.155540 5.135383 3.763312 35 H 3.931021 2.527450 1.872858 2.709514 2.427000 6 7 8 9 10 6 C 0.000000 7 C 1.543269 0.000000 8 C 2.545601 1.546077 0.000000 9 O 2.879208 2.457548 1.428515 0.000000 10 C 2.485647 2.879953 2.413546 1.415065 0.000000 11 O 3.716364 4.140681 3.597650 2.274554 1.397710 12 C 3.225589 2.563629 1.530366 2.464108 3.115433 13 O 4.505900 3.795900 2.399715 2.843875 3.684201 14 P 5.721754 5.202953 3.926067 4.292299 4.874786 15 O 6.976418 6.383368 4.965601 5.103312 5.779353 16 O 5.450530 5.381390 4.314170 4.472094 4.565722 17 O 6.072414 5.452023 4.465564 5.246801 5.860406 18 O 2.377905 1.420025 2.442191 2.962104 3.480000 19 O 1.402622 2.435294 3.789729 4.211242 3.769629 20 H 5.393053 6.668721 7.298879 6.566904 5.370558 21 H 5.059044 6.520684 7.307551 6.841713 5.590159 22 H 4.980493 6.380345 6.800278 6.060552 4.695044 23 H 3.275629 4.504435 4.662059 3.869551 2.476199 24 H 2.162034 2.681214 3.196791 2.640887 2.138598 25 H 1.102163 2.151790 2.757897 3.176969 2.662586 26 H 2.155277 1.101185 2.179548 3.391836 3.847415 27 H 3.470302 2.163001 1.096283 1.996918 3.279345 28 H 2.721708 3.275264 2.713610 2.067267 1.106936 29 H 4.397538 4.609149 3.750711 2.371106 1.921975 30 H 3.000460 2.890605 2.194375 2.782628 2.911721 31 H 3.620387 2.774849 2.164848 3.397112 4.085220 32 H 6.243905 6.240355 5.111306 5.079146 5.096687 33 H 6.983912 6.266407 5.230633 5.999345 6.707262 34 H 3.230591 1.958636 2.663672 3.365010 4.169020 35 H 1.945907 2.962404 4.274120 4.447745 3.906075 11 12 13 14 15 11 O 0.000000 12 C 4.336225 0.000000 13 O 4.590498 1.442291 0.000000 14 P 5.676943 2.652895 1.597449 0.000000 15 O 6.324102 3.926336 2.589517 1.474340 0.000000 16 O 5.327180 3.010371 2.520345 1.621362 2.619977 17 O 6.880169 3.029096 2.533108 1.620579 2.616886 18 O 4.442021 3.789116 4.816999 6.338948 7.376999 19 O 4.851050 4.447609 5.805277 6.979147 8.288214 20 H 5.069042 8.109391 8.982948 10.025650 10.997216 21 H 5.663180 7.880341 8.907736 9.819414 10.941374 22 H 4.458893 7.314188 8.114843 8.943125 9.915131 23 H 2.456259 5.174413 5.907289 6.819306 7.782430 24 H 2.620823 4.411693 5.294759 6.683946 7.656791 25 H 3.963568 2.876011 4.179814 5.156172 6.493854 26 H 5.169578 2.685285 4.013537 5.273246 6.539746 27 H 4.259802 2.124955 2.557430 4.131169 4.969630 28 H 2.059695 2.830792 3.377163 4.284409 5.280028 29 H 0.971707 4.326010 4.266385 5.241419 5.696416 30 H 4.153196 1.093476 2.077654 2.831170 4.203934 31 H 5.364455 1.095751 2.076759 2.982231 4.295714 32 H 5.652672 3.901988 3.228042 2.145606 2.610536 33 H 7.668704 3.876031 3.192153 2.147452 2.609062 34 H 5.101999 3.965706 4.860721 6.398536 7.356532 35 H 4.764746 5.137827 6.419199 7.667151 8.911261 16 17 18 19 20 16 O 0.000000 17 O 2.526965 0.000000 18 O 6.646830 6.658656 0.000000 19 O 6.665211 7.141895 2.819064 0.000000 20 H 9.261004 10.837690 6.579013 5.206054 0.000000 21 H 8.912689 10.429206 6.690121 4.639798 1.763311 22 H 7.978477 9.779998 6.662547 5.060891 1.783502 23 H 6.017908 7.721204 4.963074 3.899801 3.262538 24 H 6.516541 7.419240 2.461806 2.803803 4.369099 25 H 4.675678 5.433283 3.321442 2.019418 5.800345 26 H 5.521618 5.186014 2.081485 2.656535 7.461828 27 H 4.878009 4.608713 2.589386 4.578856 8.119686 28 H 3.685033 5.258724 4.203741 4.015756 5.748795 29 H 4.980188 6.589100 4.976641 5.634875 5.959010 30 H 2.556611 3.248727 4.238054 4.206109 7.606824 31 H 3.515610 2.749857 3.995029 4.615979 8.819516 32 H 0.970148 3.178378 7.463443 7.478377 9.657648 33 H 3.234479 0.970250 7.403756 8.049724 11.769078 34 H 6.929774 6.623426 0.969097 3.656722 7.508819 35 H 7.346374 7.957636 2.940869 0.979538 4.486116 21 22 23 24 25 21 H 0.000000 22 H 1.780537 0.000000 23 H 3.367798 2.238016 0.000000 24 H 4.774651 4.410795 2.779546 0.000000 25 H 5.237369 5.061236 3.335541 3.057418 0.000000 26 H 7.113460 7.135662 5.351082 3.706302 2.452537 27 H 8.243970 7.749049 5.617715 3.837992 3.796382 28 H 5.706976 4.752078 2.556699 3.060018 2.425931 29 H 6.563187 5.260189 3.283179 3.465169 4.534918 30 H 7.231235 6.634975 4.575761 4.386148 2.328232 31 H 8.460150 8.074762 6.018607 5.086055 3.253834 32 H 9.362208 8.293443 6.408599 7.146562 5.475258 33 H 11.391356 10.716559 8.637974 8.269153 6.382786 34 H 7.652846 7.617650 5.869043 3.342427 4.065464 35 H 4.101580 4.629599 3.715883 2.460350 2.747502 26 27 28 29 30 26 H 0.000000 27 H 2.603901 0.000000 28 H 4.038203 3.695636 0.000000 29 H 5.595604 4.286099 2.336525 0.000000 30 H 3.045086 3.060520 2.287181 4.220528 0.000000 31 H 2.446704 2.479906 3.817429 5.402596 1.776306 32 H 6.448924 5.644484 4.198988 5.193986 3.452681 33 H 5.971504 5.223531 6.143244 7.306316 4.192599 34 H 2.302154 2.410427 4.872926 5.513121 4.618385 35 H 3.388869 5.007449 4.334374 5.633417 4.927130 31 32 33 34 35 31 H 0.000000 32 H 4.460021 0.000000 33 H 3.546279 3.698204 0.000000 34 H 4.017325 7.760488 7.277939 0.000000 35 H 5.412678 8.111948 8.862901 3.835427 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.124179 -2.007292 -0.773390 2 6 0 4.240513 -0.822616 -0.430948 3 8 0 4.709392 0.309141 -0.303215 4 7 0 2.907358 -1.087248 -0.295609 5 6 0 1.999643 -0.103921 0.295378 6 6 0 1.527885 0.977970 -0.700330 7 6 0 0.606814 1.953018 0.062946 8 6 0 -0.567007 1.198720 0.728929 9 8 0 -0.101954 0.090416 1.500968 10 6 0 0.755501 -0.817426 0.835384 11 8 0 1.162472 -1.782325 1.761093 12 6 0 -1.663645 0.808505 -0.264620 13 8 0 -2.755555 0.243888 0.489794 14 15 0 -3.987907 -0.470049 -0.233702 15 8 0 -5.018788 -1.000407 0.677167 16 8 0 -3.268233 -1.565089 -1.188569 17 8 0 -4.505180 0.635634 -1.299615 18 8 0 1.413203 2.593692 1.040567 19 8 0 2.562747 1.659204 -1.357849 20 1 0 5.901735 -2.100433 -0.009040 21 1 0 5.624969 -1.807102 -1.725612 22 1 0 4.581158 -2.953978 -0.850714 23 1 0 2.643902 -2.057193 -0.178757 24 1 0 2.497319 0.385648 1.139166 25 1 0 0.923071 0.486760 -1.479866 26 1 0 0.214761 2.686536 -0.658756 27 1 0 -1.031572 1.857517 1.471897 28 1 0 0.209306 -1.297440 0.000779 29 1 0 0.358225 -2.135246 2.176843 30 1 0 -1.318558 0.078097 -1.001580 31 1 0 -2.018916 1.697683 -0.797362 32 1 0 -3.692924 -2.427881 -1.060447 33 1 0 -5.441032 0.830268 -1.133232 34 1 0 0.896975 3.303359 1.451700 35 1 0 3.390554 1.519906 -0.853046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6748968 0.1571703 0.1459693 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1804.3630214095 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65471827 A.U. after 11 cycles Convg = 0.4755D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000921836 RMS 0.000156899 Step number 20 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 9.73D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00187 0.00231 0.00249 0.00605 0.00889 Eigenvalues --- 0.01183 0.01229 0.01345 0.01373 0.01537 Eigenvalues --- 0.02047 0.02795 0.02949 0.03096 0.03148 Eigenvalues --- 0.03845 0.04432 0.04567 0.04801 0.04970 Eigenvalues --- 0.04999 0.05273 0.05367 0.05420 0.05666 Eigenvalues --- 0.05931 0.06084 0.06445 0.06637 0.06954 Eigenvalues --- 0.07127 0.07264 0.07431 0.08049 0.09200 Eigenvalues --- 0.10638 0.11645 0.12516 0.13790 0.14231 Eigenvalues --- 0.14335 0.14655 0.14882 0.15292 0.15872 Eigenvalues --- 0.15976 0.16006 0.16026 0.16046 0.16174 Eigenvalues --- 0.16246 0.16568 0.17088 0.18073 0.19083 Eigenvalues --- 0.19767 0.20256 0.20480 0.21703 0.22056 Eigenvalues --- 0.23657 0.25098 0.25319 0.25538 0.26036 Eigenvalues --- 0.26823 0.27363 0.27510 0.34178 0.34226 Eigenvalues --- 0.34236 0.34317 0.34335 0.34360 0.34438 Eigenvalues --- 0.34541 0.34643 0.34702 0.36682 0.38196 Eigenvalues --- 0.38537 0.38852 0.41206 0.41387 0.41642 Eigenvalues --- 0.47672 0.50829 0.50964 0.51339 0.55793 Eigenvalues --- 0.61867 0.62392 0.74255 0.76904 0.80665 Eigenvalues --- 0.87846 0.94839 0.99567 1.046691000.00000 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 Cosine: 0.228 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.42538 -0.13488 -0.64972 0.35922 Cosine: 0.917 > 0.500 Length: 1.155 GDIIS step was calculated using 4 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.01650949 RMS(Int)= 0.00013185 Iteration 2 RMS(Cart)= 0.00019826 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86690 0.00043 0.00066 0.00046 0.00112 2.86802 R2 2.06793 0.00001 0.00002 0.00004 0.00006 2.06800 R3 2.06801 -0.00002 0.00006 -0.00008 -0.00003 2.06799 R4 2.06756 -0.00001 -0.00011 -0.00002 -0.00013 2.06742 R5 2.32754 0.00010 -0.00035 0.00008 -0.00027 2.32727 R6 2.58115 -0.00046 0.00026 -0.00021 0.00005 2.58120 R7 2.76452 0.00035 -0.00054 0.00081 0.00027 2.76480 R8 1.91213 -0.00007 0.00006 -0.00005 0.00000 1.91214 R9 2.91807 -0.00010 -0.00008 0.00003 -0.00005 2.91802 R10 2.89602 -0.00012 -0.00007 -0.00012 -0.00019 2.89584 R11 2.06952 0.00002 -0.00010 0.00016 0.00006 2.06958 R12 2.91636 0.00009 0.00027 0.00020 0.00048 2.91683 R13 2.65057 -0.00015 -0.00038 -0.00005 -0.00043 2.65014 R14 2.08279 0.00003 -0.00023 0.00015 -0.00008 2.08271 R15 2.92166 -0.00003 -0.00012 0.00002 -0.00010 2.92156 R16 2.68346 0.00004 0.00006 0.00005 0.00011 2.68356 R17 2.08094 -0.00002 0.00001 -0.00010 -0.00008 2.08085 R18 2.69950 -0.00011 -0.00028 -0.00018 -0.00046 2.69904 R19 2.89197 -0.00004 -0.00011 -0.00006 -0.00017 2.89180 R20 2.07168 0.00003 0.00005 -0.00007 -0.00002 2.07165 R21 2.67408 -0.00005 0.00020 -0.00030 -0.00010 2.67399 R22 2.64129 -0.00025 -0.00100 -0.00008 -0.00108 2.64020 R23 2.09181 0.00012 0.00033 0.00006 0.00039 2.09220 R24 1.83626 0.00002 0.00000 -0.00002 -0.00001 1.83625 R25 2.72553 0.00044 0.00026 0.00037 0.00063 2.72617 R26 2.06637 0.00008 0.00010 -0.00002 0.00008 2.06645 R27 2.07067 -0.00002 -0.00006 0.00005 -0.00002 2.07065 R28 3.01874 0.00081 -0.00267 0.00010 -0.00257 3.01618 R29 2.78610 0.00050 0.00026 0.00026 0.00051 2.78661 R30 3.06393 0.00024 0.00018 0.00011 0.00029 3.06422 R31 3.06245 0.00042 0.00032 0.00033 0.00064 3.06309 R32 1.83331 0.00090 0.00077 0.00042 0.00119 1.83451 R33 1.83351 0.00092 0.00077 0.00043 0.00121 1.83471 R34 1.83133 0.00001 0.00000 -0.00003 -0.00003 1.83130 R35 1.85106 -0.00006 -0.00046 0.00016 -0.00030 1.85075 A1 1.89935 -0.00011 -0.00017 -0.00023 -0.00041 1.89895 A2 1.89664 0.00008 0.00020 0.00019 0.00039 1.89703 A3 1.98508 -0.00002 -0.00037 -0.00011 -0.00048 1.98460 A4 1.87358 0.00001 -0.00023 0.00007 -0.00016 1.87342 A5 1.90538 0.00002 0.00018 -0.00004 0.00014 1.90552 A6 1.90066 0.00002 0.00039 0.00014 0.00053 1.90119 A7 2.11672 0.00002 0.00080 -0.00037 0.00042 2.11714 A8 2.02593 0.00005 -0.00082 0.00023 -0.00059 2.02534 A9 2.14041 -0.00006 0.00005 0.00013 0.00018 2.14060 A10 2.11228 -0.00010 -0.00015 -0.00058 -0.00069 2.11160 A11 2.03901 0.00006 0.00276 -0.00223 0.00059 2.03960 A12 2.02208 0.00003 0.00284 -0.00237 0.00052 2.02260 A13 1.98232 0.00002 0.00013 0.00040 0.00054 1.98287 A14 1.91042 -0.00006 0.00090 -0.00099 -0.00010 1.91031 A15 1.90685 0.00001 -0.00099 0.00070 -0.00028 1.90658 A16 1.88114 0.00006 0.00009 -0.00031 -0.00020 1.88094 A17 1.89911 -0.00004 -0.00002 0.00011 0.00009 1.89920 A18 1.88133 0.00001 -0.00013 0.00006 -0.00007 1.88126 A19 1.88187 0.00002 -0.00012 -0.00036 -0.00047 1.88140 A20 2.00111 0.00006 0.00012 0.00091 0.00103 2.00214 A21 1.88752 -0.00007 0.00011 -0.00061 -0.00050 1.88703 A22 1.94479 -0.00007 0.00088 -0.00058 0.00029 1.94508 A23 1.87956 -0.00000 0.00043 -0.00046 -0.00004 1.87952 A24 1.86479 0.00005 -0.00141 0.00102 -0.00039 1.86439 A25 1.93685 -0.00009 -0.00010 -0.00002 -0.00010 1.93674 A26 1.86150 0.00007 -0.00038 0.00019 -0.00019 1.86131 A27 1.88515 -0.00003 0.00000 -0.00034 -0.00033 1.88482 A28 1.93339 -0.00002 0.00044 -0.00022 0.00021 1.93361 A29 1.91452 0.00007 0.00001 0.00015 0.00016 1.91468 A30 1.93141 -0.00000 0.00000 0.00023 0.00023 1.93164 A31 1.94352 0.00007 0.00051 -0.00037 0.00014 1.94366 A32 1.97012 -0.00010 -0.00119 -0.00029 -0.00149 1.96863 A33 1.89703 0.00000 0.00024 0.00023 0.00047 1.89750 A34 1.96745 -0.00006 -0.00028 -0.00032 -0.00061 1.96684 A35 1.81102 -0.00000 0.00014 0.00025 0.00039 1.81141 A36 1.86456 0.00010 0.00075 0.00063 0.00138 1.86594 A37 2.02730 0.00001 0.00066 -0.00045 0.00022 2.02752 A38 1.93796 -0.00000 -0.00032 0.00011 -0.00020 1.93776 A39 1.89484 0.00002 0.00058 -0.00037 0.00021 1.89505 A40 1.91431 -0.00002 -0.00040 -0.00004 -0.00044 1.91387 A41 1.88368 -0.00000 -0.00012 0.00033 0.00021 1.88390 A42 1.91118 -0.00002 -0.00027 0.00001 -0.00026 1.91092 A43 1.92162 0.00003 0.00055 -0.00004 0.00051 1.92213 A44 1.86827 0.00001 0.00052 0.00005 0.00057 1.86885 A45 1.87836 -0.00003 0.00031 -0.00001 0.00030 1.87866 A46 1.96246 0.00006 0.00052 0.00030 0.00083 1.96328 A47 1.91885 -0.00010 -0.00035 -0.00028 -0.00063 1.91822 A48 1.90705 0.00001 -0.00071 -0.00042 -0.00112 1.90593 A49 1.90341 0.00005 0.00017 0.00021 0.00038 1.90379 A50 1.89304 0.00001 0.00004 0.00020 0.00024 1.89327 A51 2.12010 0.00021 0.00135 0.00049 0.00185 2.12195 A52 2.00465 0.00013 0.00203 0.00083 0.00286 2.00751 A53 1.79892 -0.00018 -0.00178 -0.00087 -0.00264 1.79628 A54 1.81235 -0.00007 -0.00139 0.00002 -0.00137 1.81098 A55 2.01668 -0.00005 -0.00062 -0.00038 -0.00100 2.01568 A56 2.01375 -0.00012 -0.00128 -0.00089 -0.00217 2.01158 A57 1.78761 0.00029 0.00300 0.00135 0.00435 1.79196 A58 1.90557 0.00012 0.00071 -0.00007 0.00064 1.90622 A59 1.90916 0.00006 0.00012 -0.00052 -0.00040 1.90877 A60 1.89649 -0.00003 0.00040 -0.00020 0.00019 1.89668 A61 1.88901 0.00031 -0.00018 0.00159 0.00140 1.89041 D1 1.00706 0.00004 0.00123 0.00400 0.00523 1.01229 D2 -2.15090 0.00004 0.00302 0.00319 0.00621 -2.14469 D3 -1.02795 0.00004 0.00148 0.00395 0.00543 -1.02252 D4 2.09728 0.00005 0.00327 0.00314 0.00641 2.10369 D5 3.13516 -0.00003 0.00108 0.00371 0.00479 3.13995 D6 -0.02280 -0.00002 0.00287 0.00290 0.00577 -0.01703 D7 2.92016 -0.00014 0.00479 -0.00507 -0.00029 2.91987 D8 0.28503 -0.00013 -0.00807 0.00671 -0.00136 0.28367 D9 -0.23804 -0.00013 0.00661 -0.00590 0.00070 -0.23734 D10 -2.87317 -0.00012 -0.00625 0.00588 -0.00037 -2.87354 D11 1.43334 -0.00005 -0.00375 -0.00038 -0.00413 1.42922 D12 -2.74666 -0.00001 -0.00290 -0.00121 -0.00410 -2.75075 D13 -0.69031 -0.00002 -0.00312 -0.00130 -0.00441 -0.69472 D14 -2.21009 -0.00005 0.00899 -0.01202 -0.00304 -2.21313 D15 -0.10690 -0.00001 0.00984 -0.01285 -0.00301 -0.10991 D16 1.94944 -0.00002 0.00962 -0.01294 -0.00332 1.94612 D17 -3.12257 -0.00003 0.00206 -0.00107 0.00100 -3.12157 D18 -0.94548 -0.00006 0.00320 -0.00146 0.00174 -0.94374 D19 1.13279 0.00000 0.00157 -0.00003 0.00154 1.13433 D20 1.04100 -0.00001 0.00077 0.00014 0.00092 1.04192 D21 -3.06510 -0.00004 0.00191 -0.00025 0.00166 -3.06344 D22 -0.98683 0.00002 0.00027 0.00118 0.00146 -0.98537 D23 -0.99461 -0.00003 0.00089 0.00018 0.00107 -0.99354 D24 1.18248 -0.00006 0.00203 -0.00021 0.00181 1.18429 D25 -3.02243 -0.00000 0.00039 0.00122 0.00161 -3.02082 D26 3.06776 0.00001 -0.00087 -0.00034 -0.00121 3.06654 D27 0.99963 0.00001 -0.00090 -0.00058 -0.00148 0.99815 D28 -1.10075 -0.00003 -0.00169 -0.00029 -0.00197 -1.10272 D29 -1.05165 0.00004 -0.00008 -0.00066 -0.00074 -1.05239 D30 -3.11978 0.00003 -0.00011 -0.00090 -0.00101 -3.12078 D31 1.06302 -0.00001 -0.00089 -0.00060 -0.00149 1.06153 D32 0.99551 0.00003 -0.00011 -0.00066 -0.00078 0.99473 D33 -1.07261 0.00002 -0.00014 -0.00091 -0.00105 -1.07366 D34 3.11018 -0.00002 -0.00093 -0.00061 -0.00153 3.10865 D35 -0.97725 0.00006 0.00011 -0.00048 -0.00038 -0.97762 D36 1.13012 0.00003 0.00035 -0.00064 -0.00030 1.12982 D37 -3.07642 0.00005 0.00015 -0.00045 -0.00030 -3.07672 D38 3.09550 0.00001 -0.00057 -0.00099 -0.00155 3.09395 D39 -1.08032 -0.00002 -0.00033 -0.00115 -0.00147 -1.08179 D40 0.99633 0.00000 -0.00052 -0.00095 -0.00148 0.99485 D41 1.05578 -0.00002 0.00040 -0.00162 -0.00122 1.05457 D42 -3.12004 -0.00004 0.00064 -0.00178 -0.00114 -3.12118 D43 -1.04339 -0.00002 0.00044 -0.00158 -0.00114 -1.04453 D44 -0.31537 0.00010 -0.00627 0.00735 0.00107 -0.31430 D45 1.82816 0.00012 -0.00564 0.00710 0.00146 1.82963 D46 -2.40634 0.00011 -0.00550 0.00684 0.00134 -2.40500 D47 0.88976 -0.00002 -0.00111 0.00083 -0.00027 0.88948 D48 -1.34372 0.00008 -0.00016 0.00182 0.00166 -1.34206 D49 2.87422 0.00002 -0.00053 0.00107 0.00054 2.87476 D50 -1.17457 -0.00004 -0.00085 0.00075 -0.00010 -1.17467 D51 2.87514 0.00006 0.00009 0.00174 0.00183 2.87697 D52 0.80989 -0.00000 -0.00027 0.00099 0.00071 0.81061 D53 2.97140 -0.00007 -0.00116 0.00051 -0.00065 2.97075 D54 0.73792 0.00003 -0.00021 0.00150 0.00129 0.73921 D55 -1.32733 -0.00003 -0.00058 0.00074 0.00017 -1.32716 D56 3.00090 -0.00000 -0.00315 -0.00606 -0.00922 2.99169 D57 -1.17271 -0.00008 -0.00325 -0.00609 -0.00934 -1.18205 D58 0.95464 -0.00001 -0.00294 -0.00589 -0.00883 0.94581 D59 -0.91438 -0.00002 0.00135 -0.00086 0.00049 -0.91388 D60 1.32054 -0.00014 -0.00008 -0.00183 -0.00191 1.31862 D61 -2.95200 -0.00005 0.00075 -0.00110 -0.00035 -2.95234 D62 -3.03805 0.00000 -0.00215 -0.00106 -0.00320 -3.04125 D63 1.14409 -0.00003 -0.00180 -0.00072 -0.00252 1.14157 D64 -0.96694 -0.00001 -0.00196 -0.00097 -0.00293 -0.96988 D65 1.02423 0.00004 -0.00159 -0.00003 -0.00163 1.02261 D66 -1.07681 0.00000 -0.00125 0.00031 -0.00094 -1.07775 D67 3.09534 0.00002 -0.00140 0.00005 -0.00135 3.09399 D68 -0.95393 0.00001 -0.00206 -0.00054 -0.00259 -0.95652 D69 -3.05498 -0.00002 -0.00171 -0.00019 -0.00190 -3.05688 D70 1.11717 -0.00000 -0.00187 -0.00045 -0.00232 1.11485 D71 1.00997 -0.00006 -0.00104 0.00098 -0.00006 1.00991 D72 3.08482 -0.00004 -0.00059 0.00079 0.00021 3.08502 D73 -1.10654 -0.00002 -0.00015 0.00095 0.00080 -1.10575 D74 3.00977 0.00001 0.00277 0.00290 0.00568 3.01545 D75 0.90766 0.00000 0.00289 0.00279 0.00568 0.91334 D76 -1.17756 0.00002 0.00297 0.00261 0.00557 -1.17199 D77 -2.98366 -0.00015 -0.01492 -0.00847 -0.02339 -3.00705 D78 -0.84799 -0.00009 -0.01451 -0.00836 -0.02287 -0.87086 D79 1.21854 -0.00004 -0.01477 -0.00824 -0.02302 1.19553 D80 3.13703 0.00001 -0.00235 -0.00181 -0.00416 3.13287 D81 0.92836 0.00012 -0.00152 -0.00121 -0.00272 0.92564 D82 -0.93107 -0.00011 -0.00372 -0.00239 -0.00612 -0.93718 D83 2.28275 0.00021 0.01972 0.00762 0.02735 2.31010 D84 0.08178 0.00021 0.01889 0.00745 0.02634 0.10812 D85 -2.12222 0.00016 0.01864 0.00779 0.02643 -2.09579 D86 -2.14485 0.00001 -0.01591 0.00007 -0.01584 -2.16069 D87 0.06452 0.00004 -0.01522 0.00057 -0.01464 0.04988 D88 2.27043 0.00013 -0.01455 0.00056 -0.01399 2.25643 Item Value Threshold Converged? Maximum Force 0.000922 0.002500 YES RMS Force 0.000157 0.001667 YES Maximum Displacement 0.100236 0.010000 NO RMS Displacement 0.016498 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517690 0.000000 3 O 2.400480 1.231539 0.000000 4 N 2.447335 1.365912 2.279768 0.000000 5 C 3.811613 2.462508 2.805001 1.463067 0.000000 6 C 4.673850 3.264993 3.271227 2.516864 1.544149 7 C 6.064726 4.597258 4.431093 3.829689 2.494750 8 C 6.702606 5.341610 5.447118 4.283554 2.910494 9 O 6.073641 4.839614 5.142691 3.697175 2.430330 10 C 4.805947 3.708386 4.266154 2.445849 1.532411 11 O 4.709555 3.900294 4.608557 2.784285 2.380020 12 C 7.364474 6.124309 6.387444 4.947016 3.814312 13 O 8.288629 7.132648 7.502511 5.866729 4.768895 14 P 9.271638 8.249346 8.738631 6.936170 6.031429 15 O 10.303604 9.332896 9.868113 7.992625 7.090957 16 O 8.446187 7.609242 8.261183 6.287200 5.688571 17 O 10.025983 8.927398 9.283245 7.698328 6.750562 18 O 6.180973 4.669744 4.226091 4.190569 2.858749 19 O 4.509635 3.133577 2.741698 2.965641 2.482312 20 H 1.094337 2.138111 2.706745 3.171914 4.391552 21 H 1.094331 2.136697 2.708529 3.156699 4.488459 22 H 1.094034 2.198990 3.311424 2.567295 4.012383 23 H 2.551096 2.034328 3.143700 1.011859 2.111181 24 H 4.035462 2.639401 2.643345 2.096645 1.095175 25 H 4.936729 3.716007 3.965107 2.796816 2.158138 26 H 6.792175 5.342903 5.092062 4.650450 3.446799 27 H 7.607314 6.212074 6.203634 5.226271 3.797302 28 H 5.027388 4.082255 4.786959 2.722942 2.171514 29 H 5.606286 4.858321 5.575563 3.700635 3.218953 30 H 6.773476 5.656328 6.066103 4.438189 3.564712 31 H 8.045905 6.755071 6.882683 5.680774 4.536144 32 H 8.881548 8.162160 8.905157 6.824713 6.338111 33 H 10.971321 9.865417 10.208458 8.628368 7.647181 34 H 7.141330 5.632211 5.150924 5.136181 3.764931 35 H 3.928733 2.524709 1.867699 2.710368 2.429161 6 7 8 9 10 6 C 0.000000 7 C 1.543522 0.000000 8 C 2.545675 1.546023 0.000000 9 O 2.879072 2.457423 1.428272 0.000000 10 C 2.485363 2.879830 2.413462 1.415013 0.000000 11 O 3.715743 4.140250 3.597093 2.274225 1.397136 12 C 3.223068 2.562245 1.530277 2.463336 3.113666 13 O 4.503318 3.795666 2.400170 2.842642 3.680793 14 P 5.725787 5.202519 3.927481 4.300649 4.887326 15 O 6.978719 6.384851 4.968362 5.109282 5.786033 16 O 5.459454 5.384469 4.322693 4.497327 4.597740 17 O 6.080417 5.445762 4.458943 5.248604 5.875190 18 O 2.377984 1.420080 2.442370 2.962362 3.479928 19 O 1.402396 2.435564 3.789699 4.211440 3.769578 20 H 5.390865 6.665861 7.296312 6.564430 5.368789 21 H 5.060741 6.521964 7.309693 6.843841 5.592894 22 H 4.979461 6.379583 6.800459 6.061089 4.695898 23 H 3.277309 4.505737 4.663476 3.869884 2.476841 24 H 2.162101 2.680387 3.195762 2.640164 2.138480 25 H 1.102120 2.151953 2.757345 3.175676 2.661116 26 H 2.155215 1.101141 2.179586 3.391654 3.847137 27 H 3.470711 2.163296 1.096272 1.997000 3.279463 28 H 2.720350 3.274338 2.713131 2.067192 1.107144 29 H 4.397474 4.610710 3.752390 2.373619 1.921855 30 H 2.996570 2.888500 2.194912 2.782896 2.910589 31 H 3.618973 2.773800 2.164302 3.396136 4.084028 32 H 6.264287 6.255728 5.134328 5.125224 5.149361 33 H 6.995442 6.266247 5.229230 6.002490 6.721387 34 H 3.230226 1.958803 2.668329 3.371501 4.173645 35 H 1.946531 2.964007 4.275914 4.450210 3.907970 11 12 13 14 15 11 O 0.000000 12 C 4.334193 0.000000 13 O 4.586603 1.442626 0.000000 14 P 5.692041 2.653345 1.596091 0.000000 15 O 6.332348 3.928404 2.590937 1.474611 0.000000 16 O 5.368067 3.006419 2.516763 1.621516 2.619514 17 O 6.896145 3.031475 2.530953 1.620919 2.615612 18 O 4.441906 3.788570 4.818307 6.338864 7.379819 19 O 4.851091 4.444326 5.802338 6.980453 8.288870 20 H 5.067519 8.105441 8.977640 10.038631 11.003419 21 H 5.665567 7.880980 8.906947 9.836113 10.951192 22 H 4.460146 7.312480 8.111398 8.960476 9.924208 23 H 2.454308 5.174839 5.905127 6.837440 7.791906 24 H 2.621050 4.409335 5.292335 6.691673 7.661843 25 H 3.961551 2.872405 4.175136 5.159915 6.494384 26 H 5.168953 2.684047 4.013763 5.268421 6.539003 27 H 4.259608 2.125911 2.560300 4.128338 4.971409 28 H 2.059720 2.828025 3.371949 4.298696 5.286254 29 H 0.971700 4.325097 4.263324 5.257474 5.705418 30 H 4.151910 1.093520 2.077174 2.840050 4.209195 31 H 5.362756 1.095741 2.077312 2.973355 4.293321 32 H 5.720463 3.906228 3.234589 2.146634 2.611526 33 H 7.682389 3.884962 3.196281 2.147932 2.606259 34 H 5.107551 3.968901 4.868132 6.399825 7.363821 35 H 4.767041 5.136169 6.418172 7.671646 8.914835 16 17 18 19 20 16 O 0.000000 17 O 2.531765 0.000000 18 O 6.654143 6.646483 0.000000 19 O 6.668231 7.147129 2.820095 0.000000 20 H 9.293415 10.859659 6.574591 5.204631 0.000000 21 H 8.942986 10.460037 6.689354 4.640567 1.763221 22 H 8.014309 9.811761 6.660668 5.059040 1.783560 23 H 6.056118 7.751296 4.962572 3.901264 3.259215 24 H 6.540603 7.424175 2.460416 2.805486 4.366656 25 H 4.680128 5.448892 3.321496 2.018903 5.799118 26 H 5.513414 5.175090 2.081665 2.655972 7.459002 27 H 4.882862 4.588532 2.590322 4.579464 8.116987 28 H 3.717854 5.282456 4.203086 4.014035 5.748145 29 H 5.022913 6.604760 4.979755 5.635283 5.956464 30 H 2.559374 3.272225 4.236500 4.200686 7.602804 31 H 3.495183 2.738871 3.994522 4.613593 8.816509 32 H 0.970780 3.173165 7.486631 7.490992 9.710676 33 H 3.234207 0.970888 7.397221 8.059516 11.789957 34 H 6.936778 6.605424 0.969081 3.654293 7.504957 35 H 7.356202 7.963976 2.943464 0.979377 4.483834 21 22 23 24 25 21 H 0.000000 22 H 1.780805 0.000000 23 H 3.370843 2.237779 0.000000 24 H 4.775987 4.410830 2.778738 0.000000 25 H 5.240687 5.060703 3.338151 3.057103 0.000000 26 H 7.114606 7.134560 5.352797 3.705466 2.452843 27 H 8.245895 7.749321 5.618774 3.837223 3.796047 28 H 5.710708 4.753735 2.559591 3.059877 2.423074 29 H 6.563997 5.259218 3.279404 3.467151 4.532226 30 H 7.231478 6.633017 4.576763 4.383566 2.322855 31 H 8.461875 8.073918 6.020310 5.084198 3.252097 32 H 9.407170 8.347537 6.465707 7.191172 5.486811 33 H 11.421905 10.746444 8.666018 8.275443 6.401156 34 H 7.651336 7.617113 5.871078 3.343667 4.065242 35 H 4.099694 4.626852 3.716864 2.464500 2.747313 26 27 28 29 30 26 H 0.000000 27 H 2.604260 0.000000 28 H 4.036918 3.695326 0.000000 29 H 5.596688 4.289035 2.334854 0.000000 30 H 3.042665 3.061703 2.285123 4.219570 0.000000 31 H 2.445770 2.479569 3.815425 5.401881 1.776486 32 H 6.448671 5.664892 4.248619 5.265903 3.459876 33 H 5.969229 5.209805 6.165145 7.319109 4.217654 34 H 2.299581 2.417204 4.876280 5.523224 4.619904 35 H 3.389129 5.010102 4.334393 5.636426 4.923193 31 32 33 34 35 31 H 0.000000 32 H 4.443610 0.000000 33 H 3.547887 3.684147 0.000000 34 H 4.018481 7.783493 7.266729 0.000000 35 H 5.411554 8.134393 8.873060 3.834935 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.135432 -1.994486 -0.777794 2 6 0 4.246158 -0.813424 -0.434767 3 8 0 4.709145 0.320779 -0.308612 4 7 0 2.914821 -1.085489 -0.296072 5 6 0 2.003576 -0.105991 0.296196 6 6 0 1.527894 0.976050 -0.697440 7 6 0 0.604583 1.947030 0.068820 8 6 0 -0.566455 1.187905 0.734091 9 8 0 -0.097850 0.079192 1.502937 10 6 0 0.761915 -0.824574 0.834900 11 8 0 1.171782 -1.790389 1.757503 12 6 0 -1.660447 0.795652 -0.261432 13 8 0 -2.750079 0.221957 0.490065 14 15 0 -3.993520 -0.467799 -0.234916 15 8 0 -5.018647 -1.016356 0.672101 16 8 0 -3.287023 -1.543399 -1.221456 17 8 0 -4.518156 0.668444 -1.265006 18 8 0 1.410270 2.587836 1.047014 19 8 0 2.559087 1.661314 -1.356049 20 1 0 5.911293 -2.086093 -0.011491 21 1 0 5.638173 -1.790585 -1.728182 22 1 0 4.595794 -2.942781 -0.858034 23 1 0 2.656495 -2.056734 -0.178554 24 1 0 2.499590 0.383702 1.140932 25 1 0 0.923496 0.483916 -1.476655 26 1 0 0.210004 2.680744 -0.651238 27 1 0 -1.032991 1.843541 1.478604 28 1 0 0.216681 -1.303495 -0.001235 29 1 0 0.368728 -2.150722 2.169164 30 1 0 -1.312063 0.069474 -1.001080 31 1 0 -2.019672 1.685310 -0.790689 32 1 0 -3.729859 -2.402169 -1.127515 33 1 0 -5.455380 0.852702 -1.090985 34 1 0 0.895497 3.300671 1.454437 35 1 0 3.389097 1.523944 -0.854659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6765297 0.1567694 0.1457019 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1803.9351756542 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65473810 A.U. after 10 cycles Convg = 0.5763D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001409416 RMS 0.000143040 Step number 21 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 7.26D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00223 0.00259 0.00573 0.00882 Eigenvalues --- 0.01004 0.01197 0.01346 0.01372 0.01527 Eigenvalues --- 0.02096 0.02802 0.02932 0.03036 0.03116 Eigenvalues --- 0.03844 0.04440 0.04560 0.04821 0.04833 Eigenvalues --- 0.05006 0.05279 0.05372 0.05456 0.05659 Eigenvalues --- 0.05973 0.06104 0.06437 0.06649 0.06946 Eigenvalues --- 0.07085 0.07274 0.07400 0.08055 0.09205 Eigenvalues --- 0.10708 0.11653 0.12469 0.13769 0.14238 Eigenvalues --- 0.14339 0.14609 0.14850 0.15252 0.15922 Eigenvalues --- 0.15974 0.16004 0.16027 0.16133 0.16186 Eigenvalues --- 0.16317 0.16741 0.16938 0.18169 0.19250 Eigenvalues --- 0.19784 0.20397 0.20440 0.21721 0.22049 Eigenvalues --- 0.23545 0.25089 0.25422 0.25522 0.26541 Eigenvalues --- 0.26952 0.27378 0.27697 0.34177 0.34204 Eigenvalues --- 0.34237 0.34316 0.34327 0.34375 0.34438 Eigenvalues --- 0.34555 0.34644 0.34718 0.36361 0.38232 Eigenvalues --- 0.38508 0.38634 0.41367 0.41626 0.41679 Eigenvalues --- 0.46590 0.50332 0.50955 0.51339 0.56856 Eigenvalues --- 0.62268 0.64507 0.70658 0.76900 0.78001 Eigenvalues --- 0.91814 0.98799 1.00426 1.023451000.00000 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 Cosine: 0.177 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.77551 -0.50815 -0.70157 0.52501 -0.09080 Cosine: 0.963 > 0.500 Length: 1.147 GDIIS step was calculated using 5 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01782677 RMS(Int)= 0.00017348 Iteration 2 RMS(Cart)= 0.00026349 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86802 0.00014 0.00134 -0.00006 0.00128 2.86930 R2 2.06800 0.00001 0.00004 0.00005 0.00009 2.06808 R3 2.06799 -0.00004 -0.00005 -0.00010 -0.00015 2.06784 R4 2.06742 0.00002 -0.00010 0.00005 -0.00005 2.06738 R5 2.32727 0.00027 -0.00015 0.00013 -0.00001 2.32726 R6 2.58120 -0.00042 -0.00046 0.00008 -0.00038 2.58082 R7 2.76480 0.00043 0.00051 0.00054 0.00104 2.76584 R8 1.91214 -0.00009 -0.00020 0.00021 0.00001 1.91215 R9 2.91802 0.00005 -0.00019 -0.00012 -0.00031 2.91771 R10 2.89584 -0.00004 -0.00032 0.00032 0.00000 2.89584 R11 2.06958 0.00001 0.00009 -0.00005 0.00004 2.06962 R12 2.91683 0.00003 0.00034 0.00025 0.00058 2.91742 R13 2.65014 -0.00022 -0.00054 -0.00042 -0.00096 2.64919 R14 2.08271 0.00007 0.00002 0.00005 0.00007 2.08278 R15 2.92156 0.00006 -0.00010 0.00015 0.00005 2.92161 R16 2.68356 0.00001 0.00008 0.00005 0.00013 2.68369 R17 2.08085 -0.00002 -0.00008 -0.00003 -0.00011 2.08075 R18 2.69904 0.00001 -0.00033 -0.00010 -0.00043 2.69861 R19 2.89180 0.00003 -0.00001 0.00003 0.00002 2.89182 R20 2.07165 -0.00001 -0.00009 0.00001 -0.00009 2.07157 R21 2.67399 0.00002 0.00002 -0.00014 -0.00012 2.67386 R22 2.64020 0.00005 -0.00109 0.00031 -0.00077 2.63943 R23 2.09220 0.00000 0.00039 -0.00009 0.00030 2.09250 R24 1.83625 0.00002 0.00001 -0.00001 0.00000 1.83625 R25 2.72617 0.00026 0.00084 0.00005 0.00089 2.72705 R26 2.06645 -0.00002 0.00001 -0.00006 -0.00005 2.06640 R27 2.07065 0.00000 0.00004 -0.00003 0.00001 2.07066 R28 3.01618 0.00141 -0.00072 0.00007 -0.00065 3.01553 R29 2.78661 0.00023 0.00057 0.00005 0.00062 2.78724 R30 3.06422 0.00019 0.00040 -0.00003 0.00038 3.06460 R31 3.06309 0.00035 0.00071 0.00018 0.00089 3.06399 R32 1.83451 0.00028 0.00141 -0.00014 0.00126 1.83577 R33 1.83471 0.00030 0.00143 -0.00012 0.00131 1.83602 R34 1.83130 0.00001 -0.00001 -0.00002 -0.00003 1.83127 R35 1.85075 0.00010 -0.00031 0.00014 -0.00017 1.85059 A1 1.89895 -0.00006 -0.00091 0.00006 -0.00085 1.89809 A2 1.89703 0.00003 0.00083 -0.00032 0.00051 1.89754 A3 1.98460 0.00002 -0.00047 0.00019 -0.00028 1.98432 A4 1.87342 0.00002 -0.00004 0.00015 0.00011 1.87353 A5 1.90552 -0.00001 0.00000 -0.00018 -0.00018 1.90534 A6 1.90119 0.00000 0.00060 0.00010 0.00071 1.90189 A7 2.11714 -0.00019 0.00019 -0.00056 -0.00037 2.11677 A8 2.02534 0.00005 -0.00037 0.00006 -0.00031 2.02504 A9 2.14060 0.00015 0.00018 0.00052 0.00070 2.14130 A10 2.11160 0.00044 -0.00014 0.00070 0.00054 2.11214 A11 2.03960 -0.00021 0.00073 -0.00091 -0.00021 2.03939 A12 2.02260 -0.00021 0.00108 -0.00144 -0.00039 2.02221 A13 1.98287 0.00012 0.00028 -0.00008 0.00020 1.98307 A14 1.91031 -0.00013 -0.00016 -0.00063 -0.00079 1.90953 A15 1.90658 0.00002 -0.00060 0.00018 -0.00042 1.90616 A16 1.88094 0.00000 0.00062 -0.00011 0.00052 1.88146 A17 1.89920 -0.00003 -0.00008 0.00026 0.00017 1.89937 A18 1.88126 0.00000 -0.00007 0.00040 0.00034 1.88159 A19 1.88140 0.00005 -0.00020 0.00041 0.00021 1.88161 A20 2.00214 0.00008 0.00032 0.00016 0.00048 2.00262 A21 1.88703 -0.00006 -0.00034 -0.00036 -0.00069 1.88633 A22 1.94508 -0.00015 -0.00020 -0.00061 -0.00081 1.94427 A23 1.87952 -0.00002 0.00004 0.00024 0.00028 1.87980 A24 1.86439 0.00008 0.00036 0.00017 0.00053 1.86492 A25 1.93674 -0.00006 -0.00038 0.00054 0.00016 1.93690 A26 1.86131 0.00008 -0.00045 0.00044 -0.00001 1.86129 A27 1.88482 -0.00001 -0.00015 -0.00035 -0.00050 1.88431 A28 1.93361 -0.00004 -0.00004 -0.00046 -0.00049 1.93311 A29 1.91468 0.00004 0.00050 0.00007 0.00057 1.91525 A30 1.93164 -0.00001 0.00048 -0.00022 0.00026 1.93191 A31 1.94366 0.00000 -0.00002 -0.00027 -0.00029 1.94337 A32 1.96863 0.00003 -0.00093 0.00023 -0.00070 1.96793 A33 1.89750 -0.00001 0.00044 -0.00017 0.00026 1.89776 A34 1.96684 -0.00002 0.00034 0.00001 0.00035 1.96719 A35 1.81141 0.00001 -0.00026 0.00024 -0.00002 1.81139 A36 1.86594 -0.00002 0.00053 -0.00002 0.00050 1.86644 A37 2.02752 0.00002 0.00051 -0.00030 0.00022 2.02773 A38 1.93776 -0.00001 -0.00005 0.00003 -0.00002 1.93775 A39 1.89505 -0.00002 0.00025 -0.00033 -0.00008 1.89496 A40 1.91387 0.00004 -0.00037 0.00009 -0.00028 1.91359 A41 1.88390 0.00001 0.00035 -0.00029 0.00005 1.88395 A42 1.91092 -0.00001 -0.00044 0.00037 -0.00007 1.91085 A43 1.92213 -0.00001 0.00029 0.00011 0.00040 1.92254 A44 1.86885 -0.00002 0.00035 0.00016 0.00051 1.86936 A45 1.87866 -0.00006 0.00010 -0.00020 -0.00011 1.87855 A46 1.96328 0.00005 0.00066 0.00049 0.00115 1.96443 A47 1.91822 -0.00003 -0.00026 -0.00043 -0.00069 1.91753 A48 1.90593 0.00001 -0.00109 -0.00022 -0.00131 1.90462 A49 1.90379 0.00004 0.00042 0.00026 0.00068 1.90447 A50 1.89327 -0.00000 0.00016 0.00011 0.00027 1.89354 A51 2.12195 0.00003 0.00131 0.00017 0.00148 2.12343 A52 2.00751 -0.00001 0.00200 0.00054 0.00254 2.01005 A53 1.79628 -0.00003 -0.00237 -0.00044 -0.00281 1.79346 A54 1.81098 0.00004 -0.00123 -0.00004 -0.00127 1.80971 A55 2.01568 0.00001 -0.00055 0.00000 -0.00055 2.01514 A56 2.01158 -0.00005 -0.00134 -0.00070 -0.00204 2.00954 A57 1.79196 0.00005 0.00345 0.00068 0.00413 1.79610 A58 1.90622 0.00008 0.00070 0.00038 0.00108 1.90730 A59 1.90877 0.00002 -0.00007 -0.00038 -0.00045 1.90832 A60 1.89668 -0.00006 -0.00006 0.00005 -0.00001 1.89668 A61 1.89041 -0.00002 0.00124 -0.00119 0.00006 1.89047 D1 1.01229 0.00003 0.00409 0.00254 0.00663 1.01892 D2 -2.14469 0.00006 0.00382 0.00461 0.00843 -2.13626 D3 -1.02252 0.00002 0.00418 0.00251 0.00669 -1.01584 D4 2.10369 0.00004 0.00391 0.00457 0.00848 2.11216 D5 3.13995 -0.00002 0.00311 0.00248 0.00560 -3.13764 D6 -0.01703 0.00000 0.00284 0.00455 0.00739 -0.00964 D7 2.91987 -0.00013 -0.00118 -0.00348 -0.00466 2.91521 D8 0.28367 -0.00009 -0.00492 0.00049 -0.00443 0.27923 D9 -0.23734 -0.00011 -0.00146 -0.00139 -0.00285 -0.24019 D10 -2.87354 -0.00006 -0.00520 0.00258 -0.00262 -2.87616 D11 1.42922 0.00009 -0.00102 0.00048 -0.00055 1.42867 D12 -2.75075 0.00009 -0.00015 -0.00016 -0.00031 -2.75107 D13 -0.69472 0.00003 -0.00067 0.00007 -0.00061 -0.69533 D14 -2.21313 0.00005 0.00259 -0.00332 -0.00073 -2.21386 D15 -0.10991 0.00004 0.00346 -0.00395 -0.00049 -0.11041 D16 1.94612 -0.00002 0.00294 -0.00373 -0.00079 1.94533 D17 -3.12157 -0.00009 0.00037 -0.00210 -0.00172 -3.12330 D18 -0.94374 -0.00018 0.00018 -0.00246 -0.00228 -0.94602 D19 1.13433 -0.00006 0.00060 -0.00241 -0.00180 1.13253 D20 1.04192 -0.00001 -0.00005 -0.00117 -0.00123 1.04069 D21 -3.06344 -0.00010 -0.00024 -0.00154 -0.00178 -3.06522 D22 -0.98537 0.00002 0.00018 -0.00148 -0.00130 -0.98667 D23 -0.99354 0.00000 -0.00027 -0.00173 -0.00200 -0.99553 D24 1.18429 -0.00009 -0.00046 -0.00210 -0.00255 1.18174 D25 -3.02082 0.00003 -0.00004 -0.00204 -0.00208 -3.02290 D26 3.06654 -0.00004 0.00044 0.00025 0.00070 3.06724 D27 0.99815 -0.00003 -0.00010 0.00079 0.00069 0.99884 D28 -1.10272 -0.00003 -0.00039 0.00080 0.00041 -1.10231 D29 -1.05239 0.00004 0.00109 -0.00030 0.00079 -1.05160 D30 -3.12078 0.00005 0.00055 0.00023 0.00078 -3.12000 D31 1.06153 0.00005 0.00026 0.00024 0.00051 1.06203 D32 0.99473 0.00001 0.00129 0.00016 0.00144 0.99618 D33 -1.07366 0.00002 0.00075 0.00069 0.00144 -1.07222 D34 3.10865 0.00002 0.00046 0.00070 0.00116 3.10981 D35 -0.97762 0.00002 -0.00046 0.00124 0.00078 -0.97684 D36 1.12982 -0.00001 -0.00100 0.00127 0.00026 1.13008 D37 -3.07672 0.00002 -0.00076 0.00106 0.00030 -3.07642 D38 3.09395 -0.00002 -0.00059 0.00117 0.00058 3.09452 D39 -1.08179 -0.00005 -0.00113 0.00119 0.00006 -1.08173 D40 0.99485 -0.00002 -0.00089 0.00098 0.00010 0.99495 D41 1.05457 -0.00003 -0.00094 0.00116 0.00022 1.05479 D42 -3.12118 -0.00006 -0.00148 0.00119 -0.00029 -3.12147 D43 -1.04453 -0.00003 -0.00124 0.00098 -0.00026 -1.04479 D44 -0.31430 0.00010 0.00356 0.00571 0.00927 -0.30503 D45 1.82963 0.00011 0.00338 0.00589 0.00927 1.83890 D46 -2.40500 0.00006 0.00353 0.00595 0.00948 -2.39552 D47 0.88948 0.00000 0.00065 -0.00053 0.00012 0.88960 D48 -1.34206 0.00000 0.00096 -0.00050 0.00046 -1.34160 D49 2.87476 0.00001 0.00058 -0.00049 0.00009 2.87485 D50 -1.17467 -0.00004 0.00147 -0.00113 0.00035 -1.17432 D51 2.87697 -0.00004 0.00178 -0.00109 0.00069 2.87767 D52 0.81061 -0.00003 0.00140 -0.00108 0.00032 0.81093 D53 2.97075 -0.00003 0.00056 -0.00059 -0.00004 2.97071 D54 0.73921 -0.00003 0.00087 -0.00056 0.00031 0.73951 D55 -1.32716 -0.00002 0.00049 -0.00055 -0.00007 -1.32723 D56 2.99169 0.00000 -0.00556 -0.00505 -0.01061 2.98108 D57 -1.18205 -0.00004 -0.00631 -0.00439 -0.01070 -1.19275 D58 0.94581 -0.00002 -0.00538 -0.00476 -0.01014 0.93567 D59 -0.91388 -0.00005 -0.00005 -0.00075 -0.00080 -0.91469 D60 1.31862 -0.00003 -0.00104 -0.00067 -0.00171 1.31691 D61 -2.95234 -0.00005 -0.00041 -0.00055 -0.00096 -2.95331 D62 -3.04125 0.00000 -0.00479 -0.00113 -0.00592 -3.04717 D63 1.14157 0.00001 -0.00389 -0.00102 -0.00492 1.13666 D64 -0.96988 -0.00000 -0.00436 -0.00118 -0.00555 -0.97542 D65 1.02261 -0.00001 -0.00427 -0.00095 -0.00522 1.01739 D66 -1.07775 -0.00001 -0.00338 -0.00084 -0.00422 -1.08197 D67 3.09399 -0.00001 -0.00385 -0.00100 -0.00485 3.08914 D68 -0.95652 -0.00000 -0.00445 -0.00123 -0.00567 -0.96220 D69 -3.05688 0.00000 -0.00355 -0.00112 -0.00467 -3.06156 D70 1.11485 -0.00001 -0.00402 -0.00128 -0.00530 1.10955 D71 1.00991 0.00003 -0.00113 0.00141 0.00028 1.01019 D72 3.08502 -0.00000 -0.00065 0.00085 0.00020 3.08523 D73 -1.10575 -0.00001 -0.00034 0.00103 0.00068 -1.10506 D74 3.01545 -0.00002 0.00356 0.00182 0.00537 3.02083 D75 0.91334 0.00000 0.00328 0.00213 0.00541 0.91875 D76 -1.17199 0.00001 0.00343 0.00179 0.00522 -1.16676 D77 -3.00705 -0.00007 -0.01597 -0.00906 -0.02503 -3.03208 D78 -0.87086 -0.00005 -0.01576 -0.00872 -0.02449 -0.89535 D79 1.19553 -0.00002 -0.01596 -0.00857 -0.02452 1.17100 D80 3.13287 0.00004 -0.00237 -0.00099 -0.00336 3.12951 D81 0.92564 0.00006 -0.00115 -0.00100 -0.00215 0.92348 D82 -0.93718 0.00001 -0.00371 -0.00158 -0.00529 -0.94248 D83 2.31010 0.00016 0.02011 0.01227 0.03239 2.34249 D84 0.10812 0.00019 0.01971 0.01192 0.03163 0.13974 D85 -2.09579 0.00021 0.01915 0.01230 0.03144 -2.06435 D86 -2.16069 0.00007 -0.01226 -0.00382 -0.01608 -2.17677 D87 0.04988 0.00005 -0.01151 -0.00362 -0.01513 0.03475 D88 2.25643 0.00008 -0.01045 -0.00355 -0.01400 2.24243 Item Value Threshold Converged? Maximum Force 0.001409 0.002500 YES RMS Force 0.000143 0.001667 YES Maximum Displacement 0.107085 0.010000 NO RMS Displacement 0.017822 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518367 0.000000 3 O 2.400834 1.231531 0.000000 4 N 2.447522 1.365712 2.280020 0.000000 5 C 3.812215 2.463200 2.806828 1.463620 0.000000 6 C 4.676289 3.265564 3.271763 2.517351 1.543987 7 C 6.067398 4.599077 4.434309 3.830632 2.495059 8 C 6.703394 5.342622 5.450138 4.283807 2.910665 9 O 6.072854 4.840152 5.145515 3.697176 2.430267 10 C 4.804696 3.708304 4.267833 2.445616 1.532413 11 O 4.706379 3.899804 4.610137 2.783800 2.379629 12 C 7.363643 6.123137 6.387764 4.945465 3.813322 13 O 8.281950 7.127451 7.500533 5.860557 4.764700 14 P 9.284124 8.260074 8.748442 6.947716 6.041236 15 O 10.306171 9.336394 9.873347 7.996070 7.095305 16 O 8.476493 7.635358 8.282936 6.316013 5.714322 17 O 10.053559 8.948118 9.298502 7.720631 6.764144 18 O 6.184502 4.673167 4.231972 4.192385 2.859335 19 O 4.515246 3.135640 2.741918 2.967331 2.482136 20 H 1.094383 2.138110 2.708575 3.168744 4.387893 21 H 1.094251 2.137608 2.706964 3.160063 4.492630 22 H 1.094008 2.199382 3.311622 2.567166 4.012602 23 H 2.550151 2.034027 3.143947 1.011864 2.111441 24 H 4.034894 2.640140 2.646492 2.096840 1.095197 25 H 4.937853 3.714631 3.963255 2.795830 2.157506 26 H 6.795013 5.344052 5.094053 4.650845 3.446706 27 H 7.608411 6.213830 6.207956 5.226917 3.797762 28 H 5.026018 4.081295 4.787211 2.722088 2.171430 29 H 5.601029 4.856962 5.577391 3.698914 3.219121 30 H 6.772601 5.654300 6.064324 4.436772 3.564146 31 H 8.049322 6.757357 6.886089 5.682437 4.537572 32 H 8.930796 8.207171 8.945084 6.872866 6.383809 33 H 10.997491 9.886045 10.225288 8.649824 7.661350 34 H 7.145365 5.636007 5.155963 5.139594 3.768061 35 H 3.928592 2.522204 1.865356 2.707553 2.427684 6 7 8 9 10 6 C 0.000000 7 C 1.543831 0.000000 8 C 2.546091 1.546048 0.000000 9 O 2.879073 2.457015 1.428045 0.000000 10 C 2.485705 2.879893 2.413376 1.414947 0.000000 11 O 3.715485 4.139778 3.596592 2.273887 1.396727 12 C 3.222482 2.561679 1.530287 2.463445 3.113023 13 O 4.501230 3.795986 2.400456 2.840174 3.675324 14 P 5.731866 5.203403 3.929466 4.309507 4.899925 15 O 6.982195 6.387456 4.971629 5.114920 5.791224 16 O 5.470574 5.388429 4.332193 4.525495 4.632624 17 O 6.091708 5.440815 4.451882 5.249917 5.890450 18 O 2.378277 1.420147 2.442030 2.961305 3.479655 19 O 1.401890 2.434747 3.789148 4.210571 3.769623 20 H 5.390248 6.665012 7.292512 6.558113 5.362134 21 H 5.068022 6.529323 7.315329 6.847153 5.595774 22 H 4.980590 6.380783 6.799916 6.059725 4.694242 23 H 3.277798 4.506099 4.662913 3.869132 2.476010 24 H 2.162104 2.681779 3.197278 2.641055 2.138750 25 H 1.102159 2.152461 2.758177 3.176179 2.661582 26 H 2.155067 1.101084 2.179984 3.391517 3.847170 27 H 3.471208 2.163477 1.096226 1.996761 3.279364 28 H 2.720906 3.274379 2.712840 2.067210 1.107305 29 H 4.397946 4.612080 3.753944 2.375948 1.921843 30 H 2.994525 2.886507 2.195709 2.785859 2.912751 31 H 3.621646 2.774861 2.163812 3.395706 4.084742 32 H 6.287951 6.273120 5.160207 5.177289 5.207889 33 H 7.010138 6.267477 5.227395 6.004751 6.735479 34 H 3.229832 1.958844 2.672828 3.377424 4.178539 35 H 1.946059 2.967240 4.277997 4.450710 3.906927 11 12 13 14 15 11 O 0.000000 12 C 4.333477 0.000000 13 O 4.580517 1.443094 0.000000 14 P 5.707264 2.654536 1.595748 0.000000 15 O 6.338717 3.931058 2.593006 1.474941 0.000000 16 O 5.413195 3.003154 2.513828 1.621715 2.619509 17 O 6.912338 3.034249 2.529800 1.621392 2.614604 18 O 4.440962 3.788073 4.819135 6.339034 7.382603 19 O 4.850603 4.443147 5.800281 6.984684 8.291409 20 H 5.057855 8.100449 8.966257 10.046466 11.001079 21 H 5.665384 7.885838 8.906024 9.853814 10.958976 22 H 4.457603 7.309838 8.102171 8.972844 9.925147 23 H 2.453384 5.172634 5.896946 6.850678 7.794775 24 H 2.620367 4.409792 5.290601 6.701332 7.667732 25 H 3.961481 2.872113 4.172508 5.167352 6.497749 26 H 5.168478 2.683901 4.015941 5.265910 6.540793 27 H 4.259104 2.126267 2.563506 4.125850 4.974067 28 H 2.059776 2.826816 3.364403 4.312922 5.290461 29 H 0.971702 4.325469 4.257890 5.273722 5.712395 30 H 4.154696 1.093492 2.076618 2.849900 4.215230 31 H 5.362748 1.095745 2.078213 2.964725 4.291067 32 H 5.796470 3.912200 3.243436 2.148030 2.614225 33 H 7.695554 3.894184 3.201454 2.148539 2.603827 34 H 5.112958 3.971714 4.875595 6.401287 7.371587 35 H 4.765011 5.136126 6.416853 7.677219 8.918234 16 17 18 19 20 16 O 0.000000 17 O 2.536473 0.000000 18 O 6.661981 6.633968 0.000000 19 O 6.674331 7.157279 2.819252 0.000000 20 H 9.322135 10.880068 6.574587 5.208510 0.000000 21 H 8.974712 10.496061 6.696402 4.651062 1.763267 22 H 8.046625 9.841940 6.663068 5.063073 1.783464 23 H 6.091137 7.777982 4.963552 3.903193 3.254178 24 H 6.567612 7.431383 2.462105 2.804509 4.361476 25 H 4.687994 5.469873 3.321930 2.018886 5.797522 26 H 5.505716 5.166860 2.081862 2.654681 7.459015 27 H 4.888336 4.566353 2.590189 4.578847 8.113327 28 H 3.753508 5.307640 4.202952 4.014680 5.741954 29 H 5.070909 6.620373 4.981424 5.635373 5.944894 30 H 2.563594 3.296498 4.235073 4.197513 7.598368 31 H 3.474407 2.728147 3.994744 4.616022 8.815938 32 H 0.971449 3.165953 7.511880 7.507271 9.761259 33 H 3.233829 0.971581 7.390286 8.074145 11.808597 34 H 6.943755 6.586017 0.969065 3.649466 7.505831 35 H 7.366366 7.974000 2.949167 0.979288 4.483309 21 22 23 24 25 21 H 0.000000 22 H 1.781167 0.000000 23 H 3.373322 2.236844 0.000000 24 H 4.777699 4.410503 2.778475 0.000000 25 H 5.247564 5.060195 3.337528 3.056845 0.000000 26 H 7.122644 7.135554 5.352785 3.706444 2.453019 27 H 8.251548 7.749092 5.618397 3.839309 3.796868 28 H 5.714358 4.751369 2.558235 3.060093 2.423739 29 H 6.561831 5.253525 3.275904 3.468511 4.532097 30 H 7.235993 6.630799 4.575809 4.384167 2.320467 31 H 8.471714 8.075195 6.021178 5.086371 3.255970 32 H 9.453984 8.399411 6.522222 7.241063 5.502387 33 H 11.457258 10.774062 8.690223 8.283785 6.424764 34 H 7.657705 7.620809 5.874657 3.348743 4.065136 35 H 4.102542 4.625113 3.714068 2.464237 2.744942 26 27 28 29 30 26 H 0.000000 27 H 2.604908 0.000000 28 H 4.036897 3.694904 0.000000 29 H 5.597940 4.291280 2.333311 0.000000 30 H 3.039463 3.062599 2.287248 4.223144 0.000000 31 H 2.447793 2.477341 3.816330 5.402360 1.776640 32 H 6.449215 5.687920 4.303602 5.347693 3.469590 33 H 5.970012 5.194207 6.187929 7.330969 4.243318 34 H 2.296454 2.423418 4.880279 5.532512 4.620858 35 H 3.392133 5.013495 4.332648 5.635443 4.919962 31 32 33 34 35 31 H 0.000000 32 H 4.426655 0.000000 33 H 3.549555 3.667799 0.000000 34 H 4.019002 7.807936 7.254204 0.000000 35 H 5.415485 8.157727 8.887003 3.837702 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.143627 -1.989049 -0.777561 2 6 0 4.251574 -0.808017 -0.438673 3 8 0 4.712851 0.327221 -0.315679 4 7 0 2.921186 -1.082786 -0.298180 5 6 0 2.007897 -0.105555 0.296047 6 6 0 1.528740 0.976349 -0.695814 7 6 0 0.601718 1.943264 0.071727 8 6 0 -0.566435 1.179260 0.736543 9 8 0 -0.093314 0.071926 1.504191 10 6 0 0.768967 -0.828567 0.835117 11 8 0 1.182608 -1.793248 1.756603 12 6 0 -1.658330 0.783817 -0.260036 13 8 0 -2.743181 0.197884 0.489831 14 15 0 -3.998997 -0.468074 -0.235318 15 8 0 -5.016099 -1.037262 0.668552 16 8 0 -3.306363 -1.520615 -1.256286 17 8 0 -4.533530 0.699031 -1.225800 18 8 0 1.405054 2.585642 1.050920 19 8 0 2.556880 1.666828 -1.352673 20 1 0 5.914608 -2.080353 -0.006246 21 1 0 5.652230 -1.784670 -1.724629 22 1 0 4.604664 -2.937442 -0.860756 23 1 0 2.665204 -2.054647 -0.180578 24 1 0 2.503914 0.384190 1.140780 25 1 0 0.926349 0.482709 -1.475685 26 1 0 0.204939 2.676220 -0.647806 27 1 0 -1.035437 1.832311 1.481709 28 1 0 0.224767 -1.308525 -0.001311 29 1 0 0.381108 -2.160326 2.165329 30 1 0 -1.306548 0.063337 -1.003597 31 1 0 -2.024011 1.673805 -0.784304 32 1 0 -3.768869 -2.373089 -1.200715 33 1 0 -5.472018 0.871460 -1.042831 34 1 0 0.891004 3.302318 1.452435 35 1 0 3.388953 1.525034 -0.856130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6773577 0.1563705 0.1453879 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1803.2524608164 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65475791 A.U. after 10 cycles Convg = 0.7317D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001308250 RMS 0.000134383 Step number 22 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.67D+00 RLast= 8.37D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00117 0.00229 0.00254 0.00497 0.00748 Eigenvalues --- 0.00966 0.01202 0.01345 0.01375 0.01529 Eigenvalues --- 0.01986 0.02803 0.02906 0.03009 0.03112 Eigenvalues --- 0.03846 0.04433 0.04547 0.04704 0.04823 Eigenvalues --- 0.05019 0.05278 0.05325 0.05452 0.05659 Eigenvalues --- 0.06016 0.06129 0.06460 0.06665 0.06945 Eigenvalues --- 0.07077 0.07277 0.07407 0.08057 0.09206 Eigenvalues --- 0.10649 0.11658 0.12471 0.13766 0.14250 Eigenvalues --- 0.14351 0.14598 0.14863 0.15244 0.15911 Eigenvalues --- 0.15972 0.16002 0.16032 0.16126 0.16227 Eigenvalues --- 0.16295 0.16682 0.17145 0.18311 0.19301 Eigenvalues --- 0.19831 0.20403 0.20863 0.21744 0.22006 Eigenvalues --- 0.23552 0.25095 0.25397 0.25906 0.26370 Eigenvalues --- 0.27046 0.27392 0.27846 0.34176 0.34221 Eigenvalues --- 0.34244 0.34322 0.34324 0.34427 0.34469 Eigenvalues --- 0.34531 0.34642 0.34697 0.37501 0.38220 Eigenvalues --- 0.38522 0.38976 0.41347 0.41798 0.42862 Eigenvalues --- 0.45538 0.49909 0.50953 0.51340 0.54943 Eigenvalues --- 0.61627 0.62284 0.69565 0.76899 0.79031 Eigenvalues --- 0.93049 0.97867 0.99415 1.105331000.00000 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 Cosine: 0.269 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.91223 -0.22598 -0.93266 -0.19251 0.78696 DIIS coeff's: -0.32726 -0.02078 Cosine: 0.671 > 0.500 Length: 1.603 GDIIS step was calculated using 7 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.02320723 RMS(Int)= 0.00029996 Iteration 2 RMS(Cart)= 0.00047154 RMS(Int)= 0.00001785 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001785 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86930 -0.00015 0.00151 -0.00056 0.00095 2.87025 R2 2.06808 0.00001 0.00011 0.00003 0.00013 2.06822 R3 2.06784 -0.00003 -0.00022 -0.00003 -0.00025 2.06759 R4 2.06738 0.00003 -0.00004 0.00004 0.00000 2.06738 R5 2.32726 0.00030 0.00014 0.00020 0.00034 2.32759 R6 2.58082 -0.00040 -0.00072 -0.00005 -0.00077 2.58005 R7 2.76584 0.00022 0.00176 0.00029 0.00205 2.76789 R8 1.91215 -0.00009 -0.00012 0.00026 0.00014 1.91229 R9 2.91771 0.00006 -0.00030 0.00008 -0.00022 2.91749 R10 2.89584 0.00000 -0.00012 0.00021 0.00009 2.89593 R11 2.06962 0.00001 0.00020 -0.00007 0.00013 2.06975 R12 2.91742 -0.00006 0.00062 -0.00006 0.00056 2.91798 R13 2.64919 0.00015 -0.00093 0.00041 -0.00052 2.64867 R14 2.08278 0.00009 0.00024 0.00019 0.00044 2.08321 R15 2.92161 0.00008 0.00009 0.00003 0.00012 2.92173 R16 2.68369 -0.00002 0.00014 -0.00008 0.00007 2.68375 R17 2.08075 -0.00001 -0.00017 0.00004 -0.00013 2.08061 R18 2.69861 0.00007 -0.00043 0.00005 -0.00038 2.69823 R19 2.89182 0.00004 0.00004 0.00004 0.00009 2.89191 R20 2.07157 -0.00002 -0.00018 -0.00000 -0.00018 2.07139 R21 2.67386 0.00002 -0.00035 -0.00021 -0.00057 2.67330 R22 2.63943 0.00024 -0.00060 0.00047 -0.00013 2.63930 R23 2.09250 -0.00008 0.00026 -0.00024 0.00002 2.09252 R24 1.83625 0.00001 0.00000 0.00002 0.00002 1.83627 R25 2.72705 0.00000 0.00114 -0.00018 0.00095 2.72800 R26 2.06640 -0.00003 -0.00011 0.00000 -0.00011 2.06629 R27 2.07066 0.00001 0.00008 -0.00004 0.00004 2.07070 R28 3.01553 0.00131 0.00051 0.00010 0.00062 3.01614 R29 2.78724 -0.00016 0.00076 -0.00021 0.00055 2.78779 R30 3.06460 0.00005 0.00044 -0.00015 0.00029 3.06488 R31 3.06399 0.00021 0.00106 0.00010 0.00116 3.06515 R32 1.83577 -0.00037 0.00144 -0.00054 0.00090 1.83667 R33 1.83602 -0.00036 0.00150 -0.00053 0.00097 1.83699 R34 1.83127 0.00000 -0.00005 -0.00002 -0.00007 1.83120 R35 1.85059 0.00027 0.00003 0.00046 0.00049 1.85108 A1 1.89809 -0.00001 -0.00108 0.00008 -0.00101 1.89709 A2 1.89754 -0.00001 0.00073 -0.00024 0.00049 1.89803 A3 1.98432 0.00004 -0.00029 0.00020 -0.00009 1.98423 A4 1.87353 0.00002 0.00023 0.00006 0.00030 1.87383 A5 1.90534 -0.00003 -0.00026 -0.00016 -0.00042 1.90492 A6 1.90189 -0.00001 0.00071 0.00005 0.00075 1.90265 A7 2.11677 -0.00011 -0.00084 0.00006 -0.00078 2.11599 A8 2.02504 0.00017 0.00008 0.00044 0.00052 2.02556 A9 2.14130 -0.00006 0.00076 -0.00049 0.00027 2.14156 A10 2.11214 0.00038 0.00022 0.00053 0.00062 2.11276 A11 2.03939 -0.00017 -0.00240 0.00043 -0.00212 2.03727 A12 2.02221 -0.00019 -0.00256 -0.00037 -0.00306 2.01915 A13 1.98307 0.00008 0.00039 0.00007 0.00046 1.98353 A14 1.90953 -0.00009 -0.00168 -0.00088 -0.00255 1.90698 A15 1.90616 0.00004 0.00029 0.00024 0.00053 1.90669 A16 1.88146 -0.00001 0.00047 -0.00003 0.00044 1.88190 A17 1.89937 -0.00002 0.00019 0.00025 0.00043 1.89981 A18 1.88159 -0.00000 0.00036 0.00036 0.00071 1.88231 A19 1.88161 0.00006 0.00001 0.00029 0.00030 1.88191 A20 2.00262 0.00005 0.00091 0.00040 0.00130 2.00393 A21 1.88633 -0.00005 -0.00107 -0.00045 -0.00153 1.88481 A22 1.94427 -0.00014 -0.00151 -0.00100 -0.00250 1.94177 A23 1.87980 -0.00005 -0.00012 -0.00022 -0.00034 1.87946 A24 1.86492 0.00012 0.00173 0.00096 0.00269 1.86761 A25 1.93690 -0.00003 0.00008 0.00028 0.00035 1.93726 A26 1.86129 0.00008 0.00011 0.00032 0.00043 1.86173 A27 1.88431 -0.00001 -0.00066 -0.00013 -0.00079 1.88352 A28 1.93311 -0.00004 -0.00080 -0.00034 -0.00114 1.93197 A29 1.91525 0.00001 0.00076 0.00000 0.00076 1.91601 A30 1.93191 -0.00001 0.00050 -0.00011 0.00038 1.93229 A31 1.94337 -0.00002 -0.00067 -0.00031 -0.00098 1.94239 A32 1.96793 0.00009 -0.00049 0.00047 -0.00002 1.96791 A33 1.89776 -0.00003 0.00036 -0.00024 0.00012 1.89788 A34 1.96719 -0.00003 0.00045 0.00019 0.00064 1.96783 A35 1.81139 0.00002 -0.00009 -0.00002 -0.00011 1.81128 A36 1.86644 -0.00005 0.00054 -0.00014 0.00039 1.86683 A37 2.02773 -0.00001 -0.00016 -0.00027 -0.00044 2.02730 A38 1.93775 -0.00001 0.00018 0.00028 0.00045 1.93820 A39 1.89496 -0.00002 -0.00045 0.00010 -0.00035 1.89462 A40 1.91359 0.00005 -0.00020 -0.00026 -0.00046 1.91314 A41 1.88395 0.00003 0.00039 0.00002 0.00042 1.88437 A42 1.91085 -0.00001 -0.00007 0.00007 0.00000 1.91085 A43 1.92254 -0.00003 0.00016 -0.00021 -0.00006 1.92248 A44 1.86936 -0.00007 0.00038 -0.00007 0.00032 1.86967 A45 1.87855 -0.00005 -0.00022 -0.00005 -0.00027 1.87828 A46 1.96443 0.00001 0.00116 0.00030 0.00146 1.96590 A47 1.91753 -0.00000 -0.00066 -0.00044 -0.00110 1.91642 A48 1.90462 0.00001 -0.00145 -0.00009 -0.00154 1.90308 A49 1.90447 0.00003 0.00080 0.00035 0.00114 1.90562 A50 1.89354 0.00000 0.00037 -0.00006 0.00031 1.89386 A51 2.12343 -0.00019 0.00135 -0.00059 0.00077 2.12420 A52 2.01005 -0.00011 0.00238 -0.00003 0.00235 2.01239 A53 1.79346 0.00005 -0.00292 -0.00030 -0.00322 1.79025 A54 1.80971 0.00013 -0.00089 0.00019 -0.00069 1.80901 A55 2.01514 0.00006 -0.00052 0.00051 -0.00001 2.01512 A56 2.00954 -0.00001 -0.00208 -0.00047 -0.00255 2.00699 A57 1.79610 -0.00012 0.00408 0.00010 0.00418 1.80028 A58 1.90730 0.00004 0.00084 0.00075 0.00159 1.90889 A59 1.90832 -0.00002 -0.00073 -0.00019 -0.00092 1.90740 A60 1.89668 -0.00007 -0.00031 -0.00004 -0.00035 1.89633 A61 1.89047 0.00013 0.00118 0.00081 0.00200 1.89246 D1 1.01892 0.00004 0.00879 0.00358 0.01237 1.03129 D2 -2.13626 0.00003 0.00904 0.00414 0.01318 -2.12308 D3 -1.01584 0.00003 0.00871 0.00359 0.01230 -1.00354 D4 2.11216 0.00001 0.00896 0.00415 0.01311 2.12528 D5 -3.13764 0.00002 0.00747 0.00357 0.01104 -3.12660 D6 -0.00964 0.00001 0.00772 0.00413 0.01185 0.00221 D7 2.91521 -0.00008 -0.00961 -0.00109 -0.01070 2.90451 D8 0.27923 -0.00004 0.00214 -0.00225 -0.00012 0.27912 D9 -0.24019 -0.00009 -0.00937 -0.00052 -0.00988 -0.25007 D10 -2.87616 -0.00006 0.00238 -0.00168 0.00070 -2.87546 D11 1.42867 0.00007 0.00092 -0.00190 -0.00099 1.42768 D12 -2.75107 0.00005 0.00059 -0.00251 -0.00194 -2.75301 D13 -0.69533 0.00001 0.00022 -0.00245 -0.00225 -0.69757 D14 -2.21386 0.00004 -0.01071 -0.00053 -0.01122 -2.22508 D15 -0.11041 0.00002 -0.01104 -0.00115 -0.01217 -0.12258 D16 1.94533 -0.00002 -0.01141 -0.00108 -0.01248 1.93286 D17 -3.12330 -0.00008 -0.00294 -0.00215 -0.00509 -3.12839 D18 -0.94602 -0.00019 -0.00425 -0.00295 -0.00721 -0.95323 D19 1.13253 -0.00004 -0.00225 -0.00181 -0.00406 1.12847 D20 1.04069 -0.00001 -0.00140 -0.00107 -0.00247 1.03822 D21 -3.06522 -0.00012 -0.00271 -0.00187 -0.00459 -3.06981 D22 -0.98667 0.00003 -0.00071 -0.00073 -0.00144 -0.98811 D23 -0.99553 0.00001 -0.00218 -0.00161 -0.00379 -0.99932 D24 1.18174 -0.00010 -0.00349 -0.00241 -0.00590 1.17584 D25 -3.02290 0.00005 -0.00149 -0.00127 -0.00276 -3.02565 D26 3.06724 -0.00001 0.00102 0.00081 0.00183 3.06907 D27 0.99884 -0.00002 0.00071 0.00056 0.00127 1.00011 D28 -1.10231 0.00000 0.00092 0.00091 0.00183 -1.10048 D29 -1.05160 0.00003 0.00075 0.00034 0.00109 -1.05051 D30 -3.12000 0.00002 0.00044 0.00008 0.00052 -3.11948 D31 1.06203 0.00004 0.00065 0.00043 0.00108 1.06312 D32 0.99618 0.00000 0.00140 0.00081 0.00221 0.99839 D33 -1.07222 -0.00001 0.00109 0.00055 0.00164 -1.07058 D34 3.10981 0.00001 0.00130 0.00090 0.00220 3.11202 D35 -0.97684 0.00001 0.00030 0.00049 0.00079 -0.97605 D36 1.13008 -0.00001 -0.00056 0.00043 -0.00013 1.12996 D37 -3.07642 0.00001 -0.00026 0.00040 0.00014 -3.07628 D38 3.09452 -0.00001 0.00018 0.00046 0.00064 3.09516 D39 -1.08173 -0.00002 -0.00069 0.00040 -0.00028 -1.08202 D40 0.99495 0.00000 -0.00039 0.00038 -0.00001 0.99494 D41 1.05479 -0.00004 -0.00101 -0.00001 -0.00102 1.05377 D42 -3.12147 -0.00006 -0.00187 -0.00006 -0.00194 -3.12341 D43 -1.04479 -0.00003 -0.00157 -0.00009 -0.00167 -1.04645 D44 -0.30503 0.00008 0.01608 0.00725 0.02333 -0.28169 D45 1.83890 0.00009 0.01559 0.00714 0.02272 1.86162 D46 -2.39552 0.00002 0.01566 0.00691 0.02256 -2.37296 D47 0.88960 0.00002 0.00116 0.00026 0.00142 0.89102 D48 -1.34160 -0.00000 0.00150 -0.00012 0.00138 -1.34022 D49 2.87485 0.00002 0.00090 -0.00007 0.00083 2.87568 D50 -1.17432 -0.00003 0.00149 -0.00010 0.00139 -1.17293 D51 2.87767 -0.00005 0.00183 -0.00048 0.00135 2.87902 D52 0.81093 -0.00003 0.00122 -0.00042 0.00080 0.81173 D53 2.97071 -0.00000 0.00088 0.00027 0.00115 2.97186 D54 0.73951 -0.00002 0.00122 -0.00011 0.00111 0.74063 D55 -1.32723 -0.00000 0.00061 -0.00005 0.00056 -1.32667 D56 2.98108 0.00001 -0.01309 -0.00295 -0.01604 2.96504 D57 -1.19275 -0.00001 -0.01339 -0.00261 -0.01600 -1.20875 D58 0.93567 -0.00002 -0.01263 -0.00292 -0.01555 0.92012 D59 -0.91469 -0.00006 -0.00172 -0.00074 -0.00247 -0.91715 D60 1.31691 0.00002 -0.00257 -0.00021 -0.00278 1.31413 D61 -2.95331 -0.00003 -0.00178 -0.00031 -0.00208 -2.95539 D62 -3.04717 0.00000 -0.00656 -0.00417 -0.01072 -3.05789 D63 1.13666 0.00001 -0.00531 -0.00421 -0.00952 1.12714 D64 -0.97542 0.00001 -0.00610 -0.00402 -0.01013 -0.98555 D65 1.01739 -0.00003 -0.00562 -0.00429 -0.00991 1.00748 D66 -1.08197 -0.00001 -0.00437 -0.00433 -0.00870 -1.09067 D67 3.08914 -0.00002 -0.00516 -0.00415 -0.00931 3.07983 D68 -0.96220 -0.00001 -0.00605 -0.00428 -0.01034 -0.97253 D69 -3.06156 0.00000 -0.00481 -0.00432 -0.00913 -3.07069 D70 1.10955 -0.00000 -0.00560 -0.00414 -0.00974 1.09981 D71 1.01019 0.00005 0.00084 0.00068 0.00151 1.01170 D72 3.08523 0.00003 0.00063 0.00098 0.00161 3.08684 D73 -1.10506 0.00000 0.00102 0.00078 0.00179 -1.10327 D74 3.02083 -0.00003 0.00624 0.00038 0.00661 3.02744 D75 0.91875 -0.00002 0.00606 -0.00003 0.00603 0.92478 D76 -1.16676 -0.00000 0.00581 -0.00000 0.00581 -1.16096 D77 -3.03208 -0.00001 -0.02508 -0.00638 -0.03146 -3.06354 D78 -0.89535 -0.00001 -0.02468 -0.00609 -0.03077 -0.92612 D79 1.17100 0.00001 -0.02461 -0.00601 -0.03062 1.14038 D80 3.12951 0.00006 -0.00370 0.00013 -0.00356 3.12594 D81 0.92348 0.00001 -0.00233 -0.00027 -0.00260 0.92089 D82 -0.94248 0.00008 -0.00550 -0.00034 -0.00584 -0.94832 D83 2.34249 0.00012 0.03029 0.01127 0.04156 2.38405 D84 0.13974 0.00018 0.02980 0.01121 0.04101 0.18075 D85 -2.06435 0.00024 0.02969 0.01141 0.04109 -2.02325 D86 -2.17677 0.00013 -0.01090 -0.00136 -0.01226 -2.18903 D87 0.03475 0.00008 -0.00989 -0.00156 -0.01144 0.02330 D88 2.24243 0.00007 -0.00880 -0.00113 -0.00993 2.23250 Item Value Threshold Converged? Maximum Force 0.001308 0.002500 YES RMS Force 0.000134 0.001667 YES Maximum Displacement 0.129992 0.010000 NO RMS Displacement 0.023202 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518869 0.000000 3 O 2.400916 1.231709 0.000000 4 N 2.448017 1.365304 2.279976 0.000000 5 C 3.812858 2.464235 2.809270 1.464707 0.000000 6 C 4.681026 3.266565 3.269949 2.518529 1.543871 7 C 6.072271 4.602698 4.439169 3.832302 2.495472 8 C 6.704390 5.344476 5.455320 4.283746 2.911184 9 O 6.070773 4.841188 5.151342 3.696731 2.430441 10 C 4.801588 3.707531 4.270511 2.444328 1.532461 11 O 4.698885 3.898316 4.614412 2.781886 2.379320 12 C 7.361702 6.120578 6.386870 4.941918 3.812175 13 O 8.268508 7.116878 7.495386 5.847918 4.757145 14 P 9.293224 8.267847 8.756053 6.956107 6.050880 15 O 10.300442 9.333772 9.875012 7.992861 7.097154 16 O 8.507517 7.660931 8.302551 6.345607 5.743842 17 O 10.084075 8.970289 9.314121 7.744157 6.779669 18 O 6.191778 4.681295 4.244825 4.196552 2.860233 19 O 4.527976 3.141316 2.739158 2.972948 2.482842 20 H 1.094454 2.137861 2.711878 3.164057 4.381016 21 H 1.094121 2.138311 2.703054 3.165143 4.499169 22 H 1.094009 2.199766 3.311768 2.567952 4.013632 23 H 2.548673 2.032439 3.142988 1.011940 2.110545 24 H 4.033758 2.642759 2.654519 2.098219 1.095266 25 H 4.940453 3.711611 3.956175 2.793815 2.156427 26 H 6.800540 5.346445 5.095746 4.651687 3.446561 27 H 7.610235 6.217583 6.216592 5.227884 3.798849 28 H 5.022321 4.077849 4.785337 2.718864 2.171144 29 H 5.590686 4.854196 5.581859 3.695235 3.219369 30 H 6.770073 5.649198 6.058014 4.432818 3.563406 31 H 8.055572 6.761507 6.890842 5.685087 4.541010 32 H 8.984135 8.255030 8.986000 6.925714 6.437496 33 H 11.024746 9.906384 10.241052 8.670552 7.675150 34 H 7.153355 5.644693 5.167917 5.145884 3.772635 35 H 3.927903 2.518023 1.857023 2.704153 2.427268 6 7 8 9 10 6 C 0.000000 7 C 1.544127 0.000000 8 C 2.546696 1.546113 0.000000 9 O 2.879241 2.456089 1.427844 0.000000 10 C 2.486046 2.879217 2.412623 1.414648 0.000000 11 O 3.715424 4.139199 3.596242 2.273935 1.396659 12 C 3.222235 2.561753 1.530333 2.463841 3.111382 13 O 4.497689 3.796853 2.400658 2.835367 3.664662 14 P 5.738363 5.204917 3.931744 4.319248 4.911933 15 O 6.984773 6.390881 4.975396 5.120000 5.792909 16 O 5.482489 5.392457 4.343629 4.560665 4.673919 17 O 6.106302 5.436335 4.442954 5.250029 5.906285 18 O 2.378928 1.420182 2.441150 2.958354 3.478077 19 O 1.401614 2.432704 3.788058 4.209484 3.770374 20 H 5.388757 6.662933 7.285629 6.546990 5.350578 21 H 5.080906 6.542492 7.324369 6.851781 5.598990 22 H 4.984939 6.384315 6.799367 6.056880 4.690991 23 H 3.281017 4.506716 4.660563 3.864447 2.471555 24 H 2.162374 2.684405 3.200701 2.643027 2.139376 25 H 1.102389 2.152633 2.758164 3.176304 2.661410 26 H 2.154681 1.101014 2.180551 3.391188 3.846652 27 H 3.471812 2.163552 1.096132 1.996442 3.278760 28 H 2.721507 3.273524 2.711243 2.066961 1.107316 29 H 4.398618 4.613402 3.755683 2.378937 1.922004 30 H 2.991325 2.883459 2.196735 2.791303 2.916037 31 H 3.627519 2.778392 2.163063 3.395187 4.085605 32 H 6.314404 6.292657 5.191352 5.242017 5.278560 33 H 7.026575 6.267285 5.221198 6.002504 6.747347 34 H 3.229112 1.958618 2.678886 3.384670 4.184460 35 H 1.947343 2.976463 4.285235 4.455111 3.907316 11 12 13 14 15 11 O 0.000000 12 C 4.332124 0.000000 13 O 4.568903 1.443598 0.000000 14 P 5.721853 2.655825 1.596075 0.000000 15 O 6.340694 3.933780 2.595454 1.475233 0.000000 16 O 5.466915 2.998977 2.510966 1.621866 2.619869 17 O 6.928451 3.038021 2.529850 1.622006 2.613260 18 O 4.439316 3.787704 4.820035 6.339154 7.385791 19 O 4.851093 4.442194 5.797197 6.989478 8.293434 20 H 5.040866 8.091545 8.945330 10.048510 10.988026 21 H 5.662355 7.892897 8.901582 9.870955 10.961129 22 H 4.450327 7.305959 8.085092 8.981314 9.916274 23 H 2.444164 5.169320 5.881125 6.861709 7.789880 24 H 2.619903 4.411547 5.287595 6.712233 7.673111 25 H 3.960877 2.870973 4.166839 5.174092 6.498581 26 H 5.167995 2.685093 4.020606 5.264753 6.544922 27 H 4.259139 2.126533 2.568637 4.123588 4.978688 28 H 2.059685 2.823719 3.349962 4.325733 5.289570 29 H 0.971712 4.325066 4.246464 5.289167 5.714487 30 H 4.159238 1.093436 2.075907 2.861885 4.222227 31 H 5.362839 1.095768 2.079488 2.953830 4.287575 32 H 5.888695 3.918767 3.254962 2.149603 2.619180 33 H 7.705353 3.902785 3.205956 2.148817 2.600545 34 H 5.120733 3.975909 4.886512 6.404544 7.383213 35 H 4.764090 5.139400 6.417289 7.685094 8.922954 16 17 18 19 20 16 O 0.000000 17 O 2.541292 0.000000 18 O 6.670362 6.619480 0.000000 19 O 6.680433 7.171269 2.817455 0.000000 20 H 9.350520 10.900053 6.574524 5.216022 0.000000 21 H 9.008318 10.539243 6.710837 4.672644 1.763411 22 H 8.080545 9.875359 6.668765 5.075428 1.783259 23 H 6.131609 7.808353 4.963611 3.911861 3.244562 24 H 6.599730 7.440281 2.465191 2.803292 4.351842 25 H 4.694699 5.495362 3.322503 2.020790 5.794803 26 H 5.495931 5.160425 2.082109 2.651452 7.458460 27 H 4.895359 4.538690 2.589384 4.577143 8.106967 28 H 3.795067 5.334856 4.201537 4.016646 5.731022 29 H 5.128812 6.634989 4.982343 5.636327 5.925394 30 H 2.569229 3.326209 4.232654 4.192993 7.590074 31 H 3.448010 2.715868 3.996436 4.621675 8.815159 32 H 0.971925 3.154785 7.540667 7.524739 9.815928 33 H 3.234569 0.972094 7.378813 8.091430 11.824507 34 H 6.951887 6.563766 0.969030 3.641166 7.507156 35 H 7.376929 7.989633 2.964625 0.979547 4.480217 21 22 23 24 25 21 H 0.000000 22 H 1.781541 0.000000 23 H 3.378428 2.236993 0.000000 24 H 4.781000 4.409969 2.774219 0.000000 25 H 5.259341 5.062331 3.340859 3.056544 0.000000 26 H 7.137353 7.139547 5.354294 3.708322 2.453023 27 H 8.261155 7.749033 5.615624 3.843867 3.796763 28 H 5.717895 4.747202 2.555791 3.060370 2.423754 29 H 6.555961 5.241872 3.264141 3.470476 4.531238 30 H 7.241477 6.627671 4.575962 4.385717 2.315445 31 H 8.488416 8.079112 6.024341 5.091584 3.262564 32 H 9.504644 8.456523 6.588866 7.300867 5.517720 33 H 11.498408 10.802985 8.715678 8.291105 6.451847 34 H 7.671193 7.628185 5.878102 3.356996 4.064386 35 H 4.106961 4.623520 3.711495 2.467132 2.742150 26 27 28 29 30 26 H 0.000000 27 H 2.605346 0.000000 28 H 4.036240 3.693205 0.000000 29 H 5.599297 4.294161 2.331246 0.000000 30 H 3.034753 3.063641 2.290164 4.228954 0.000000 31 H 2.453624 2.472958 3.816992 5.402153 1.776814 32 H 6.448114 5.716154 4.369516 5.448095 3.481678 33 H 5.971505 5.170156 6.210510 7.338263 4.273260 34 H 2.291358 2.431745 4.884657 5.544538 4.621540 35 H 3.400178 5.023457 4.330778 5.635943 4.916247 31 32 33 34 35 31 H 0.000000 32 H 4.403603 0.000000 33 H 3.548781 3.648554 0.000000 34 H 4.020519 7.836509 7.236289 0.000000 35 H 5.426253 8.182966 8.905442 3.848619 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.149414 -1.989478 -0.771088 2 6 0 4.255160 -0.805912 -0.444829 3 8 0 4.715428 0.331281 -0.335044 4 7 0 2.925756 -1.080841 -0.299383 5 6 0 2.012847 -0.102950 0.297016 6 6 0 1.530262 0.978308 -0.693706 7 6 0 0.598707 1.941051 0.074187 8 6 0 -0.566741 1.172191 0.738303 9 8 0 -0.088201 0.067994 1.506734 10 6 0 0.776469 -0.829490 0.837335 11 8 0 1.194209 -1.792913 1.758187 12 6 0 -1.655822 0.771210 -0.259212 13 8 0 -2.732727 0.167462 0.488945 14 15 0 -4.003257 -0.470735 -0.236254 15 8 0 -5.008929 -1.067425 0.663133 16 8 0 -3.326970 -1.490887 -1.300387 17 8 0 -4.551998 0.732165 -1.175838 18 8 0 1.398213 2.585626 1.055119 19 8 0 2.554772 1.676298 -1.347702 20 1 0 5.912941 -2.077560 0.008077 21 1 0 5.666870 -1.789840 -1.714213 22 1 0 4.610425 -2.937876 -0.854082 23 1 0 2.673380 -2.052255 -0.170215 24 1 0 2.509901 0.387008 1.141106 25 1 0 0.929588 0.481916 -1.473481 26 1 0 0.200149 2.672749 -0.645536 27 1 0 -1.039137 1.823253 1.482927 28 1 0 0.233393 -1.311206 0.001174 29 1 0 0.394284 -2.166942 2.163705 30 1 0 -1.298902 0.059138 -1.008320 31 1 0 -2.031434 1.661225 -0.776412 32 1 0 -3.812943 -2.332566 -1.293686 33 1 0 -5.490058 0.892208 -0.977351 34 1 0 0.885606 3.308987 1.446274 35 1 0 3.392339 1.522294 -0.863681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6772141 0.1560350 0.1451024 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1802.5346999839 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65478051 A.U. after 11 cycles Convg = 0.4761D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000836475 RMS 0.000140271 Step number 23 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 1.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00073 0.00233 0.00258 0.00439 0.00701 Eigenvalues --- 0.00955 0.01200 0.01345 0.01379 0.01536 Eigenvalues --- 0.01927 0.02788 0.02938 0.03002 0.03112 Eigenvalues --- 0.03853 0.04430 0.04521 0.04643 0.04830 Eigenvalues --- 0.05048 0.05262 0.05285 0.05452 0.05671 Eigenvalues --- 0.06000 0.06106 0.06463 0.06652 0.06943 Eigenvalues --- 0.07104 0.07284 0.07430 0.08056 0.09196 Eigenvalues --- 0.10584 0.11659 0.12472 0.13770 0.14276 Eigenvalues --- 0.14367 0.14620 0.14852 0.15268 0.15946 Eigenvalues --- 0.15972 0.16012 0.16038 0.16116 0.16241 Eigenvalues --- 0.16351 0.16801 0.17188 0.18305 0.19394 Eigenvalues --- 0.19823 0.20408 0.21133 0.21771 0.21967 Eigenvalues --- 0.23442 0.25060 0.25206 0.25681 0.26275 Eigenvalues --- 0.26972 0.27388 0.27712 0.34177 0.34229 Eigenvalues --- 0.34275 0.34318 0.34332 0.34416 0.34458 Eigenvalues --- 0.34545 0.34643 0.34690 0.37986 0.38231 Eigenvalues --- 0.38559 0.40226 0.41303 0.42086 0.42211 Eigenvalues --- 0.46412 0.50101 0.50953 0.51340 0.53215 Eigenvalues --- 0.60403 0.62289 0.71014 0.76901 0.79795 Eigenvalues --- 0.93023 0.94612 0.99388 1.140751000.00000 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 Cosine: 0.111 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.15228 -0.65419 -1.33718 0.86668 0.29855 DIIS coeff's: -0.36585 0.00203 0.02669 0.01098 Cosine: 0.526 > 0.500 Length: 2.558 GDIIS step was calculated using 9 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.03209696 RMS(Int)= 0.00060763 Iteration 2 RMS(Cart)= 0.00093493 RMS(Int)= 0.00003000 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00002999 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87025 -0.00041 0.00057 -0.00063 -0.00006 2.87019 R2 2.06822 0.00001 0.00015 0.00006 0.00021 2.06843 R3 2.06759 -0.00001 -0.00028 -0.00000 -0.00028 2.06731 R4 2.06738 0.00002 0.00004 -0.00002 0.00002 2.06740 R5 2.32759 0.00019 0.00042 0.00008 0.00050 2.32809 R6 2.58005 -0.00007 -0.00049 -0.00021 -0.00070 2.57935 R7 2.76789 -0.00004 0.00215 -0.00022 0.00193 2.76983 R8 1.91229 -0.00005 0.00039 -0.00011 0.00028 1.91257 R9 2.91749 0.00008 -0.00017 -0.00004 -0.00021 2.91728 R10 2.89593 0.00008 0.00039 0.00010 0.00049 2.89642 R11 2.06975 -0.00001 0.00004 0.00004 0.00008 2.06984 R12 2.91798 -0.00009 0.00056 -0.00021 0.00035 2.91833 R13 2.64867 0.00011 -0.00064 0.00017 -0.00047 2.64819 R14 2.08321 0.00005 0.00047 0.00009 0.00055 2.08377 R15 2.92173 0.00006 0.00026 -0.00010 0.00015 2.92188 R16 2.68375 -0.00004 0.00004 -0.00003 0.00002 2.68377 R17 2.08061 0.00001 -0.00012 0.00002 -0.00009 2.08052 R18 2.69823 0.00008 -0.00033 -0.00008 -0.00041 2.69783 R19 2.89191 0.00005 0.00016 0.00004 0.00020 2.89211 R20 2.07139 -0.00002 -0.00019 -0.00000 -0.00020 2.07119 R21 2.67330 0.00000 -0.00058 -0.00030 -0.00087 2.67242 R22 2.63930 0.00030 0.00015 0.00020 0.00035 2.63965 R23 2.09252 -0.00011 -0.00012 -0.00010 -0.00023 2.09230 R24 1.83627 0.00000 0.00001 0.00001 0.00001 1.83628 R25 2.72800 -0.00025 0.00076 -0.00017 0.00060 2.72860 R26 2.06629 -0.00004 -0.00019 0.00007 -0.00012 2.06618 R27 2.07070 0.00001 0.00003 0.00003 0.00006 2.07076 R28 3.01614 0.00076 -0.00001 0.00027 0.00025 3.01640 R29 2.78779 -0.00050 0.00046 -0.00033 0.00014 2.78792 R30 3.06488 -0.00013 0.00017 -0.00012 0.00005 3.06493 R31 3.06515 0.00002 0.00116 0.00027 0.00143 3.06658 R32 1.83667 -0.00081 0.00050 -0.00048 0.00002 1.83669 R33 1.83699 -0.00084 0.00057 -0.00054 0.00003 1.83703 R34 1.83120 -0.00000 -0.00009 -0.00002 -0.00011 1.83109 R35 1.85108 0.00021 0.00062 0.00013 0.00075 1.85182 A1 1.89709 0.00007 -0.00082 0.00027 -0.00054 1.89654 A2 1.89803 -0.00004 0.00016 0.00016 0.00031 1.89835 A3 1.98423 0.00003 0.00006 -0.00015 -0.00009 1.98414 A4 1.87383 0.00000 0.00035 -0.00008 0.00026 1.87409 A5 1.90492 -0.00004 -0.00049 -0.00017 -0.00066 1.90426 A6 1.90265 -0.00001 0.00076 -0.00003 0.00073 1.90338 A7 2.11599 -0.00011 -0.00109 0.00007 -0.00102 2.11497 A8 2.02556 0.00006 0.00049 -0.00003 0.00046 2.02602 A9 2.14156 0.00005 0.00062 -0.00005 0.00058 2.14214 A10 2.11276 0.00041 0.00141 0.00085 0.00248 2.11523 A11 2.03727 -0.00019 -0.00215 -0.00010 -0.00202 2.03526 A12 2.01915 -0.00018 -0.00339 -0.00003 -0.00319 2.01596 A13 1.98353 0.00008 0.00055 0.00036 0.00092 1.98445 A14 1.90698 -0.00004 -0.00281 -0.00044 -0.00324 1.90374 A15 1.90669 0.00001 0.00052 0.00030 0.00082 1.90751 A16 1.88190 -0.00007 0.00010 -0.00047 -0.00037 1.88152 A17 1.89981 0.00001 0.00072 0.00019 0.00091 1.90072 A18 1.88231 0.00000 0.00094 0.00003 0.00097 1.88328 A19 1.88191 0.00005 0.00046 0.00007 0.00052 1.88243 A20 2.00393 0.00001 0.00137 0.00015 0.00152 2.00544 A21 1.88481 -0.00001 -0.00155 -0.00022 -0.00178 1.88303 A22 1.94177 -0.00009 -0.00281 -0.00066 -0.00347 1.93830 A23 1.87946 -0.00003 -0.00013 -0.00006 -0.00019 1.87927 A24 1.86761 0.00006 0.00261 0.00073 0.00335 1.87096 A25 1.93726 0.00000 0.00074 -0.00012 0.00062 1.93788 A26 1.86173 0.00005 0.00057 0.00028 0.00085 1.86257 A27 1.88352 0.00000 -0.00082 -0.00024 -0.00107 1.88246 A28 1.93197 -0.00002 -0.00140 -0.00011 -0.00151 1.93046 A29 1.91601 -0.00002 0.00072 -0.00003 0.00069 1.91670 A30 1.93229 -0.00001 0.00021 0.00023 0.00044 1.93273 A31 1.94239 -0.00003 -0.00102 -0.00032 -0.00134 1.94105 A32 1.96791 0.00009 0.00042 -0.00025 0.00017 1.96808 A33 1.89788 -0.00002 -0.00022 0.00014 -0.00007 1.89781 A34 1.96783 -0.00001 0.00098 -0.00021 0.00078 1.96861 A35 1.81128 0.00002 -0.00019 0.00013 -0.00007 1.81122 A36 1.86683 -0.00006 -0.00003 0.00061 0.00058 1.86741 A37 2.02730 -0.00003 -0.00049 -0.00045 -0.00095 2.02635 A38 1.93820 0.00002 0.00045 0.00026 0.00071 1.93891 A39 1.89462 -0.00003 -0.00042 -0.00011 -0.00053 1.89409 A40 1.91314 0.00004 -0.00050 0.00005 -0.00044 1.91269 A41 1.88437 -0.00001 0.00022 -0.00002 0.00020 1.88457 A42 1.91085 0.00001 0.00032 -0.00002 0.00030 1.91116 A43 1.92248 -0.00003 -0.00007 -0.00017 -0.00024 1.92224 A44 1.86967 -0.00010 0.00041 -0.00069 -0.00027 1.86940 A45 1.87828 -0.00000 -0.00035 0.00032 -0.00003 1.87825 A46 1.96590 -0.00001 0.00166 0.00021 0.00187 1.96777 A47 1.91642 0.00000 -0.00113 -0.00077 -0.00190 1.91452 A48 1.90308 0.00001 -0.00188 0.00010 -0.00178 1.90130 A49 1.90562 0.00000 0.00136 0.00024 0.00160 1.90721 A50 1.89386 0.00000 0.00034 -0.00008 0.00026 1.89412 A51 2.12420 -0.00035 0.00084 -0.00093 -0.00009 2.12410 A52 2.01239 -0.00018 0.00284 -0.00006 0.00278 2.01517 A53 1.79025 0.00010 -0.00351 -0.00083 -0.00433 1.78591 A54 1.80901 0.00018 -0.00077 0.00027 -0.00050 1.80852 A55 2.01512 0.00014 -0.00004 0.00081 0.00077 2.01590 A56 2.00699 0.00004 -0.00313 -0.00030 -0.00343 2.00356 A57 1.80028 -0.00028 0.00468 0.00003 0.00472 1.80500 A58 1.90889 0.00004 0.00186 0.00100 0.00286 1.91175 A59 1.90740 -0.00003 -0.00123 0.00010 -0.00113 1.90627 A60 1.89633 -0.00003 -0.00025 -0.00014 -0.00039 1.89594 A61 1.89246 -0.00019 0.00086 -0.00023 0.00063 1.89309 D1 1.03129 0.00003 0.01413 0.00473 0.01886 1.05015 D2 -2.12308 0.00003 0.01608 0.00412 0.02020 -2.10288 D3 -1.00354 0.00001 0.01408 0.00459 0.01868 -0.98486 D4 2.12528 0.00001 0.01603 0.00399 0.02002 2.14529 D5 -3.12660 0.00004 0.01296 0.00461 0.01757 -3.10903 D6 0.00221 0.00004 0.01490 0.00401 0.01891 0.02112 D7 2.90451 0.00002 -0.01011 0.00076 -0.00937 2.89514 D8 0.27912 0.00000 -0.00200 -0.00071 -0.00270 0.27642 D9 -0.25007 0.00002 -0.00815 0.00015 -0.00802 -0.25809 D10 -2.87546 0.00000 -0.00004 -0.00132 -0.00134 -2.87680 D11 1.42768 0.00008 -0.00162 -0.00099 -0.00259 1.42509 D12 -2.75301 0.00002 -0.00313 -0.00166 -0.00476 -2.75777 D13 -0.69757 0.00000 -0.00332 -0.00170 -0.00499 -0.70256 D14 -2.22508 0.00010 -0.00931 0.00044 -0.00889 -2.23397 D15 -0.12258 0.00003 -0.01082 -0.00022 -0.01107 -0.13365 D16 1.93286 0.00002 -0.01100 -0.00027 -0.01129 1.92156 D17 -3.12839 -0.00005 -0.00572 -0.00076 -0.00648 -3.13487 D18 -0.95323 -0.00012 -0.00807 -0.00147 -0.00955 -0.96278 D19 1.12847 -0.00004 -0.00499 -0.00061 -0.00560 1.12286 D20 1.03822 -0.00000 -0.00259 -0.00011 -0.00270 1.03552 D21 -3.06981 -0.00007 -0.00495 -0.00082 -0.00577 -3.07558 D22 -0.98811 0.00001 -0.00187 0.00004 -0.00182 -0.98994 D23 -0.99932 0.00002 -0.00414 0.00001 -0.00413 -1.00346 D24 1.17584 -0.00004 -0.00650 -0.00071 -0.00720 1.16863 D25 -3.02565 0.00003 -0.00342 0.00016 -0.00326 -3.02891 D26 3.06907 -0.00004 0.00152 -0.00006 0.00146 3.07053 D27 1.00011 -0.00002 0.00124 -0.00011 0.00112 1.00124 D28 -1.10048 0.00001 0.00188 0.00013 0.00201 -1.09847 D29 -1.05051 -0.00001 0.00052 -0.00018 0.00034 -1.05018 D30 -3.11948 0.00001 0.00024 -0.00024 0.00000 -3.11947 D31 1.06312 0.00004 0.00088 0.00000 0.00089 1.06400 D32 0.99839 -0.00003 0.00191 -0.00019 0.00172 1.00011 D33 -1.07058 -0.00001 0.00163 -0.00024 0.00139 -1.06919 D34 3.11202 0.00002 0.00227 -0.00000 0.00227 3.11429 D35 -0.97605 -0.00003 0.00130 -0.00051 0.00079 -0.97526 D36 1.12996 -0.00002 0.00038 -0.00054 -0.00016 1.12980 D37 -3.07628 -0.00001 0.00050 -0.00025 0.00026 -3.07602 D38 3.09516 -0.00002 0.00117 -0.00029 0.00088 3.09604 D39 -1.08202 -0.00001 0.00025 -0.00032 -0.00007 -1.08208 D40 0.99494 -0.00000 0.00037 -0.00002 0.00035 0.99528 D41 1.05377 -0.00003 -0.00035 -0.00077 -0.00112 1.05265 D42 -3.12341 -0.00002 -0.00127 -0.00080 -0.00207 -3.12548 D43 -1.04645 -0.00001 -0.00115 -0.00051 -0.00166 -1.04811 D44 -0.28169 0.00005 0.02494 0.00661 0.03155 -0.25014 D45 1.86162 0.00006 0.02434 0.00628 0.03062 1.89224 D46 -2.37296 0.00001 0.02421 0.00628 0.03048 -2.34247 D47 0.89102 0.00002 0.00066 0.00082 0.00148 0.89250 D48 -1.34022 -0.00001 -0.00017 0.00158 0.00140 -1.33881 D49 2.87568 0.00001 -0.00025 0.00088 0.00063 2.87631 D50 -1.17293 -0.00003 0.00037 0.00062 0.00100 -1.17193 D51 2.87902 -0.00006 -0.00046 0.00138 0.00092 2.87994 D52 0.81173 -0.00004 -0.00054 0.00068 0.00015 0.81187 D53 2.97186 0.00001 0.00056 0.00043 0.00098 2.97285 D54 0.74063 -0.00002 -0.00027 0.00118 0.00091 0.74153 D55 -1.32667 0.00001 -0.00035 0.00049 0.00014 -1.32653 D56 2.96504 0.00001 -0.01850 -0.00153 -0.02002 2.94502 D57 -1.20875 0.00003 -0.01805 -0.00156 -0.01961 -1.22837 D58 0.92012 -0.00001 -0.01795 -0.00152 -0.01947 0.90065 D59 -0.91715 -0.00004 -0.00221 -0.00085 -0.00306 -0.92021 D60 1.31413 0.00005 -0.00169 -0.00162 -0.00331 1.31082 D61 -2.95539 -0.00001 -0.00137 -0.00093 -0.00230 -2.95769 D62 -3.05789 0.00001 -0.01276 -0.00288 -0.01565 -3.07354 D63 1.12714 0.00001 -0.01121 -0.00334 -0.01455 1.11258 D64 -0.98555 0.00001 -0.01197 -0.00284 -0.01481 -1.00036 D65 1.00748 -0.00002 -0.01254 -0.00206 -0.01460 0.99288 D66 -1.09067 -0.00002 -0.01099 -0.00252 -0.01351 -1.10418 D67 3.07983 -0.00001 -0.01175 -0.00202 -0.01376 3.06607 D68 -0.97253 -0.00000 -0.01280 -0.00246 -0.01526 -0.98780 D69 -3.07069 -0.00001 -0.01125 -0.00292 -0.01417 -3.08486 D70 1.09981 0.00000 -0.01201 -0.00242 -0.01442 1.08539 D71 1.01170 0.00007 0.00214 0.00078 0.00292 1.01462 D72 3.08684 0.00004 0.00203 0.00078 0.00281 3.08964 D73 -1.10327 0.00000 0.00226 0.00055 0.00281 -1.10046 D74 3.02744 -0.00004 0.00748 -0.00128 0.00621 3.03365 D75 0.92478 -0.00003 0.00705 -0.00151 0.00554 0.93032 D76 -1.16096 -0.00002 0.00657 -0.00138 0.00519 -1.15576 D77 -3.06354 0.00003 -0.03766 -0.00620 -0.04386 -3.10740 D78 -0.92612 0.00002 -0.03698 -0.00569 -0.04267 -0.96879 D79 1.14038 0.00002 -0.03686 -0.00560 -0.04246 1.09792 D80 3.12594 0.00007 -0.00407 -0.00007 -0.00414 3.12180 D81 0.92089 -0.00007 -0.00317 -0.00044 -0.00360 0.91729 D82 -0.94832 0.00014 -0.00683 -0.00029 -0.00712 -0.95543 D83 2.38405 0.00012 0.05152 0.01140 0.06293 2.44697 D84 0.18075 0.00018 0.05057 0.01160 0.06217 0.24292 D85 -2.02325 0.00025 0.05103 0.01144 0.06246 -1.96079 D86 -2.18903 0.00018 -0.01676 0.00076 -0.01600 -2.20503 D87 0.02330 0.00011 -0.01575 0.00069 -0.01505 0.00825 D88 2.23250 0.00011 -0.01425 0.00156 -0.01270 2.21980 Item Value Threshold Converged? Maximum Force 0.000836 0.002500 YES RMS Force 0.000140 0.001667 YES Maximum Displacement 0.192006 0.010000 NO RMS Displacement 0.032082 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518838 0.000000 3 O 2.400432 1.231975 0.000000 4 N 2.448030 1.364935 2.280234 0.000000 5 C 3.813784 2.466537 2.814097 1.465729 0.000000 6 C 4.685794 3.268658 3.270656 2.520036 1.543758 7 C 6.077977 4.608365 4.448403 3.834173 2.496003 8 C 6.705536 5.348063 5.464656 4.283664 2.912191 9 O 6.068782 4.843759 5.160845 3.695921 2.430879 10 C 4.797967 3.707598 4.275575 2.442551 1.532721 11 O 4.691177 3.897818 4.621156 2.779194 2.379228 12 C 7.358280 6.118584 6.388847 4.938107 3.811570 13 O 8.248735 7.102889 7.490158 5.830558 4.746863 14 P 9.303647 8.278589 8.767914 6.967508 6.063491 15 O 10.291048 9.330306 9.878405 7.988314 7.099295 16 O 8.549113 7.697066 8.331350 6.387671 5.784317 17 O 10.121174 8.999068 9.336218 7.774474 6.798566 18 O 6.202588 4.693661 4.264648 4.201892 2.861691 19 O 4.542894 3.149449 2.739281 2.980385 2.483736 20 H 1.094564 2.137516 2.717272 3.156788 4.373162 21 H 1.093972 2.138405 2.696199 3.171951 4.507192 22 H 1.094021 2.199686 3.311386 2.568283 4.014884 23 H 2.546603 2.031002 3.142535 1.012087 2.109559 24 H 4.034759 2.648312 2.667112 2.099735 1.095310 25 H 4.940795 3.707745 3.949520 2.791328 2.155209 26 H 6.806324 5.350340 5.101204 4.652559 3.446376 27 H 7.612795 6.223499 6.230008 5.228819 3.800282 28 H 5.016416 4.073832 4.784258 2.714911 2.170956 29 H 5.579919 4.852229 5.588683 3.690718 3.219584 30 H 6.765587 5.643905 6.052741 4.429201 3.563763 31 H 8.063347 6.769073 6.901331 5.690140 4.546874 32 H 9.059794 8.323893 9.044826 7.002320 6.512716 33 H 11.056605 9.931817 10.262442 8.696211 7.690975 34 H 7.164990 5.657527 5.186336 5.153601 3.778440 35 H 3.925677 2.512498 1.849444 2.698111 2.425028 6 7 8 9 10 6 C 0.000000 7 C 1.544313 0.000000 8 C 2.547458 1.546194 0.000000 9 O 2.879295 2.454858 1.427628 0.000000 10 C 2.485826 2.877781 2.411337 1.414185 0.000000 11 O 3.715146 4.138415 3.595671 2.273872 1.396843 12 C 3.222413 2.562050 1.530436 2.464390 3.109053 13 O 4.492532 3.797968 2.400967 2.828433 3.649309 14 P 5.746140 5.205553 3.933374 4.330954 4.926897 15 O 6.987114 6.394374 4.979522 5.126077 5.794300 16 O 5.497620 5.395506 4.357109 4.607183 4.729705 17 O 6.124233 5.427978 4.428052 5.246574 5.924265 18 O 2.379835 1.420190 2.439956 2.954866 3.476247 19 O 1.401364 2.429777 3.786569 4.207976 3.770924 20 H 5.387494 6.662121 7.278265 6.534258 5.336291 21 H 5.095325 6.557539 7.334987 6.857820 5.603390 22 H 4.987577 6.387062 6.797703 6.054011 4.687284 23 H 3.283766 4.506640 4.657141 3.858742 2.466131 24 H 2.162980 2.687797 3.205059 2.645373 2.140362 25 H 1.102683 2.152865 2.758460 3.176498 2.660430 26 H 2.154007 1.100965 2.181090 3.390606 3.845195 27 H 3.472369 2.163491 1.096027 1.996134 3.277788 28 H 2.721253 3.271464 2.708760 2.066688 1.107196 29 H 4.398585 4.613773 3.756319 2.381146 1.921987 30 H 2.987077 2.878778 2.198093 2.799306 2.921102 31 H 3.636601 2.783595 2.161793 3.394231 4.086690 32 H 6.349307 6.315792 5.231505 5.330534 5.377277 33 H 7.046120 6.264076 5.209525 5.995463 6.759432 34 H 3.228084 1.958324 2.686252 3.393812 4.191781 35 H 1.947833 2.987463 4.293488 4.459472 3.906044 11 12 13 14 15 11 O 0.000000 12 C 4.330021 0.000000 13 O 4.551807 1.443914 0.000000 14 P 5.739843 2.656147 1.596209 0.000000 15 O 6.342082 3.935847 2.597907 1.475305 0.000000 16 O 5.539434 2.991556 2.506723 1.621893 2.620590 17 O 6.946004 3.041633 2.530056 1.622762 2.611116 18 O 4.438177 3.787216 4.821238 6.337687 7.389119 19 O 4.851863 4.441437 5.792801 6.994997 8.295034 20 H 5.020222 8.080325 8.916653 10.050031 10.969273 21 H 5.660472 7.900701 8.893260 9.891991 10.962073 22 H 4.444365 7.298398 8.059296 8.989557 9.901732 23 H 2.433964 5.164227 5.858304 6.875098 7.782020 24 H 2.619912 4.414185 5.282865 6.725681 7.679377 25 H 3.959540 2.870455 4.159118 5.182874 6.498847 26 H 5.167121 2.686408 4.026627 5.261391 6.548816 27 H 4.259197 2.126982 2.576461 4.119344 4.984625 28 H 2.059582 2.819466 3.329594 4.342410 5.287829 29 H 0.971719 4.322970 4.228361 5.307629 5.715449 30 H 4.166013 1.093373 2.074852 2.877460 4.230709 31 H 5.362708 1.095802 2.080934 2.937313 4.280649 32 H 6.017740 3.925192 3.270917 2.151609 2.628972 33 H 7.713883 3.912029 3.211396 2.148730 2.595952 34 H 5.131157 3.980843 4.900598 6.406334 7.397011 35 H 4.761781 5.142902 6.415939 7.693401 8.926705 16 17 18 19 20 16 O 0.000000 17 O 2.546658 0.000000 18 O 6.679159 6.596540 0.000000 19 O 6.687412 7.188604 2.814894 0.000000 20 H 9.388605 10.923712 6.578962 5.226969 0.000000 21 H 9.053717 10.593120 6.728881 4.697536 1.763550 22 H 8.124644 9.914393 6.677087 5.087931 1.782939 23 H 6.186707 7.845369 4.964329 3.921783 3.230994 24 H 6.642671 7.449134 2.469624 2.802134 4.343488 25 H 4.703700 5.529172 3.323367 2.023243 5.789798 26 H 5.479056 5.149856 2.082387 2.647041 7.459187 27 H 4.902545 4.498204 2.587736 4.574529 8.100904 28 H 3.852423 5.368946 4.199452 4.018338 5.715601 29 H 5.207112 6.649610 4.982919 5.637056 5.901904 30 H 2.576606 3.365006 4.229046 4.186731 7.579034 31 H 3.409281 2.698186 3.998435 4.630568 8.815341 32 H 0.971934 3.135046 7.576433 7.546446 9.893336 33 H 3.234276 0.972112 7.359408 8.112263 11.841866 34 H 6.958648 6.529726 0.968973 3.630233 7.513545 35 H 7.389006 8.008039 2.984360 0.979943 4.478104 21 22 23 24 25 21 H 0.000000 22 H 1.781895 0.000000 23 H 3.385596 2.237054 0.000000 24 H 4.786430 4.412289 2.770408 0.000000 25 H 5.271230 5.059641 3.342541 3.056404 0.000000 26 H 7.153504 7.141477 5.354751 3.710896 2.452849 27 H 8.272546 7.748737 5.611931 3.849236 3.796890 28 H 5.721761 4.739923 2.551744 3.060809 2.422529 29 H 6.551164 5.231244 3.251326 3.472627 4.529241 30 H 7.247153 6.620523 4.575709 4.388550 2.309092 31 H 8.509192 8.081839 6.028109 5.099040 3.273429 32 H 9.576858 8.536885 6.683941 7.383143 5.538372 33 H 11.548554 10.835247 8.745366 8.297130 6.486774 34 H 7.687875 7.638524 5.882844 3.367569 4.063409 35 H 4.109914 4.618512 3.706110 2.470233 2.737092 26 27 28 29 30 26 H 0.000000 27 H 2.605757 0.000000 28 H 4.034013 3.690856 0.000000 29 H 5.599485 4.296213 2.328971 0.000000 30 H 3.026763 3.065078 2.294876 4.236898 0.000000 31 H 2.461672 2.466307 3.817932 5.400141 1.776960 32 H 6.440625 5.751481 4.463654 5.589106 3.497720 33 H 5.970922 5.134368 6.237756 7.342514 4.311468 34 H 2.285030 2.441485 4.889572 5.558628 4.621294 35 H 3.410097 5.035065 4.326079 5.634810 4.909964 31 32 33 34 35 31 H 0.000000 32 H 4.366591 0.000000 33 H 3.545442 3.618102 0.000000 34 H 4.021690 7.869341 7.207764 0.000000 35 H 5.440695 8.214844 8.926680 3.862713 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.156058 -1.989407 -0.765604 2 6 0 4.261039 -0.803106 -0.451756 3 8 0 4.721289 0.335767 -0.357426 4 7 0 2.932862 -1.077544 -0.297891 5 6 0 2.019705 -0.098975 0.299527 6 6 0 1.532125 0.980137 -0.690913 7 6 0 0.593967 1.937528 0.076006 8 6 0 -0.567902 1.162592 0.739520 9 8 0 -0.082149 0.063213 1.509930 10 6 0 0.786082 -0.830159 0.840615 11 8 0 1.208597 -1.791845 1.761383 12 6 0 -1.653139 0.753296 -0.258965 13 8 0 -2.718191 0.124877 0.486448 14 15 0 -4.008258 -0.474739 -0.237478 15 8 0 -4.998509 -1.108530 0.653723 16 8 0 -3.355157 -1.447116 -1.359296 17 8 0 -4.574603 0.774114 -1.105221 18 8 0 1.387421 2.586722 1.058818 19 8 0 2.551752 1.688102 -1.341275 20 1 0 5.909632 -2.078041 0.023282 21 1 0 5.685448 -1.792743 -1.702538 22 1 0 4.615693 -2.936667 -0.852707 23 1 0 2.683835 -2.048416 -0.157477 24 1 0 2.516911 0.392132 1.142915 25 1 0 0.934594 0.479138 -1.470570 26 1 0 0.192791 2.666500 -0.644952 27 1 0 -1.044833 1.811657 1.482841 28 1 0 0.245289 -1.314519 0.004660 29 1 0 0.410220 -2.172958 2.163359 30 1 0 -1.288899 0.053399 -1.015892 31 1 0 -2.042753 1.643043 -0.766246 32 1 0 -3.875646 -2.265472 -1.422850 33 1 0 -5.510991 0.917122 -0.886753 34 1 0 0.875869 3.318160 1.435939 35 1 0 3.395453 1.517686 -0.872858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6771474 0.1555971 0.1447430 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1801.6783770915 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65480374 A.U. after 11 cycles Convg = 0.5899D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000836909 RMS 0.000133865 Step number 24 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 1.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00041 0.00228 0.00256 0.00427 0.00678 Eigenvalues --- 0.00939 0.01205 0.01344 0.01389 0.01538 Eigenvalues --- 0.01930 0.02779 0.02947 0.03008 0.03117 Eigenvalues --- 0.03857 0.04364 0.04542 0.04629 0.04840 Eigenvalues --- 0.05084 0.05204 0.05282 0.05453 0.05689 Eigenvalues --- 0.05992 0.06103 0.06462 0.06654 0.06946 Eigenvalues --- 0.07133 0.07290 0.07451 0.08054 0.09200 Eigenvalues --- 0.10564 0.11655 0.12491 0.13788 0.14281 Eigenvalues --- 0.14382 0.14629 0.14859 0.15359 0.15941 Eigenvalues --- 0.15970 0.16015 0.16040 0.16061 0.16258 Eigenvalues --- 0.16408 0.16817 0.17241 0.18370 0.19344 Eigenvalues --- 0.19804 0.20406 0.20973 0.21692 0.22091 Eigenvalues --- 0.23403 0.25025 0.25159 0.25627 0.26303 Eigenvalues --- 0.26887 0.27383 0.27591 0.34178 0.34230 Eigenvalues --- 0.34272 0.34317 0.34339 0.34398 0.34444 Eigenvalues --- 0.34551 0.34644 0.34692 0.37678 0.38252 Eigenvalues --- 0.38565 0.39779 0.40916 0.41424 0.42249 Eigenvalues --- 0.47330 0.50950 0.51326 0.51410 0.54754 Eigenvalues --- 0.59983 0.62300 0.71725 0.76905 0.79968 Eigenvalues --- 0.89790 0.94052 0.99393 1.114331000.00000 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 Cosine: 0.275 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.30785 0.78657 -1.27024 -0.58737 0.98999 DIIS coeff's: 0.11237 -0.51066 0.17150 Cosine: 0.913 > 0.500 Length: 1.368 GDIIS step was calculated using 8 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.03428475 RMS(Int)= 0.00065966 Iteration 2 RMS(Cart)= 0.00102848 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000290 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87019 -0.00040 -0.00001 -0.00045 -0.00046 2.86973 R2 2.06843 0.00001 0.00017 0.00008 0.00025 2.06867 R3 2.06731 0.00000 -0.00025 -0.00003 -0.00028 2.06703 R4 2.06740 0.00001 0.00004 -0.00003 0.00001 2.06741 R5 2.32809 0.00002 0.00046 0.00007 0.00053 2.32862 R6 2.57935 0.00001 -0.00042 -0.00020 -0.00062 2.57873 R7 2.76983 -0.00037 0.00193 -0.00023 0.00169 2.77152 R8 1.91257 -0.00007 0.00043 -0.00016 0.00027 1.91284 R9 2.91728 0.00002 -0.00011 -0.00002 -0.00013 2.91715 R10 2.89642 0.00011 0.00048 0.00012 0.00061 2.89703 R11 2.06984 -0.00001 0.00005 0.00006 0.00012 2.06995 R12 2.91833 -0.00007 0.00040 -0.00003 0.00037 2.91870 R13 2.64819 0.00025 -0.00034 0.00012 -0.00022 2.64797 R14 2.08377 -0.00000 0.00050 0.00005 0.00055 2.08432 R15 2.92188 0.00004 0.00024 -0.00001 0.00023 2.92212 R16 2.68377 -0.00005 0.00000 -0.00006 -0.00006 2.68371 R17 2.08052 0.00002 -0.00008 0.00001 -0.00007 2.08045 R18 2.69783 0.00013 -0.00024 0.00008 -0.00016 2.69766 R19 2.89211 0.00005 0.00017 0.00012 0.00029 2.89240 R20 2.07119 -0.00001 -0.00019 -0.00003 -0.00022 2.07097 R21 2.67242 0.00000 -0.00073 -0.00035 -0.00109 2.67134 R22 2.63965 0.00026 0.00048 0.00018 0.00066 2.64031 R23 2.09230 -0.00008 -0.00029 -0.00001 -0.00030 2.09200 R24 1.83628 0.00001 0.00001 0.00002 0.00003 1.83632 R25 2.72860 -0.00034 0.00048 -0.00012 0.00036 2.72897 R26 2.06618 -0.00006 -0.00016 -0.00002 -0.00018 2.06600 R27 2.07076 0.00001 0.00004 0.00004 0.00008 2.07084 R28 3.01640 0.00028 -0.00009 0.00050 0.00041 3.01681 R29 2.78792 -0.00058 0.00019 -0.00030 -0.00011 2.78781 R30 3.06493 -0.00030 0.00001 -0.00022 -0.00021 3.06472 R31 3.06658 -0.00011 0.00111 0.00028 0.00139 3.06796 R32 1.83669 -0.00079 -0.00003 -0.00029 -0.00032 1.83637 R33 1.83703 -0.00084 0.00003 -0.00037 -0.00034 1.83668 R34 1.83109 -0.00000 -0.00010 -0.00002 -0.00012 1.83098 R35 1.85182 0.00011 0.00079 0.00007 0.00086 1.85268 A1 1.89654 0.00011 -0.00047 0.00037 -0.00010 1.89645 A2 1.89835 -0.00006 0.00001 0.00011 0.00013 1.89847 A3 1.98414 0.00002 0.00007 -0.00017 -0.00010 1.98404 A4 1.87409 -0.00002 0.00029 -0.00013 0.00016 1.87425 A5 1.90426 -0.00004 -0.00051 -0.00019 -0.00070 1.90357 A6 1.90338 -0.00001 0.00061 0.00001 0.00063 1.90400 A7 2.11497 0.00007 -0.00090 0.00009 -0.00082 2.11415 A8 2.02602 0.00006 0.00056 -0.00004 0.00052 2.02653 A9 2.14214 -0.00013 0.00036 -0.00004 0.00031 2.14246 A10 2.11523 0.00001 0.00155 0.00042 0.00196 2.11720 A11 2.03526 0.00002 -0.00213 -0.00040 -0.00254 2.03271 A12 2.01596 -0.00000 -0.00359 -0.00047 -0.00406 2.01190 A13 1.98445 -0.00004 0.00069 0.00041 0.00109 1.98554 A14 1.90374 0.00005 -0.00304 -0.00046 -0.00349 1.90025 A15 1.90751 0.00001 0.00092 0.00031 0.00123 1.90874 A16 1.88152 -0.00002 -0.00032 -0.00042 -0.00075 1.88078 A17 1.90072 0.00001 0.00084 0.00002 0.00086 1.90158 A18 1.88328 -0.00001 0.00092 0.00012 0.00104 1.88432 A19 1.88243 0.00001 0.00041 0.00007 0.00048 1.88291 A20 2.00544 -0.00005 0.00155 0.00034 0.00189 2.00733 A21 1.88303 0.00002 -0.00162 -0.00038 -0.00200 1.88103 A22 1.93830 0.00001 -0.00307 -0.00076 -0.00382 1.93448 A23 1.87927 -0.00000 -0.00023 0.00015 -0.00007 1.87920 A24 1.87096 0.00001 0.00288 0.00058 0.00346 1.87441 A25 1.93788 0.00005 0.00077 0.00028 0.00104 1.93892 A26 1.86257 -0.00002 0.00073 0.00006 0.00080 1.86337 A27 1.88246 0.00002 -0.00084 -0.00020 -0.00105 1.88141 A28 1.93046 -0.00001 -0.00143 -0.00024 -0.00167 1.92879 A29 1.91670 -0.00003 0.00059 0.00001 0.00060 1.91730 A30 1.93273 -0.00001 0.00020 0.00011 0.00030 1.93303 A31 1.94105 -0.00005 -0.00107 -0.00012 -0.00119 1.93986 A32 1.96808 0.00007 0.00053 -0.00014 0.00039 1.96847 A33 1.89781 -0.00000 -0.00030 -0.00001 -0.00031 1.89749 A34 1.96861 0.00005 0.00090 0.00029 0.00120 1.96980 A35 1.81122 0.00001 -0.00019 -0.00015 -0.00034 1.81088 A36 1.86741 -0.00007 0.00007 0.00013 0.00020 1.86761 A37 2.02635 -0.00001 -0.00075 -0.00024 -0.00099 2.02537 A38 1.93891 -0.00001 0.00060 0.00010 0.00069 1.93960 A39 1.89409 0.00001 -0.00040 -0.00016 -0.00056 1.89353 A40 1.91269 0.00002 -0.00054 0.00001 -0.00053 1.91216 A41 1.88457 -0.00000 0.00027 -0.00001 0.00027 1.88483 A42 1.91116 0.00001 0.00036 0.00014 0.00050 1.91166 A43 1.92224 -0.00003 -0.00030 -0.00008 -0.00038 1.92186 A44 1.86940 -0.00005 0.00017 -0.00044 -0.00027 1.86913 A45 1.87825 0.00002 -0.00019 0.00030 0.00011 1.87836 A46 1.96777 -0.00002 0.00161 0.00029 0.00190 1.96967 A47 1.91452 0.00001 -0.00135 -0.00075 -0.00211 1.91242 A48 1.90130 0.00001 -0.00175 0.00015 -0.00160 1.89970 A49 1.90721 -0.00001 0.00143 0.00021 0.00165 1.90886 A50 1.89412 -0.00001 0.00026 -0.00017 0.00009 1.89421 A51 2.12410 -0.00031 0.00021 -0.00072 -0.00051 2.12360 A52 2.01517 -0.00020 0.00247 -0.00021 0.00226 2.01743 A53 1.78591 0.00010 -0.00345 -0.00083 -0.00428 1.78163 A54 1.80852 0.00018 -0.00046 0.00047 0.00002 1.80854 A55 2.01590 0.00022 0.00044 0.00124 0.00169 2.01759 A56 2.00356 0.00007 -0.00306 -0.00030 -0.00336 2.00020 A57 1.80500 -0.00038 0.00411 -0.00050 0.00361 1.80861 A58 1.91175 0.00008 0.00218 0.00136 0.00354 1.91529 A59 1.90627 0.00000 -0.00118 0.00020 -0.00099 1.90528 A60 1.89594 0.00001 -0.00028 -0.00011 -0.00038 1.89556 A61 1.89309 -0.00009 0.00094 0.00001 0.00095 1.89404 D1 1.05015 0.00002 0.01585 0.00524 0.02109 1.07124 D2 -2.10288 0.00002 0.01727 0.00546 0.02273 -2.08015 D3 -0.98486 0.00001 0.01575 0.00513 0.02089 -0.96397 D4 2.14529 0.00001 0.01717 0.00535 0.02253 2.16782 D5 -3.10903 0.00006 0.01491 0.00515 0.02006 -3.08897 D6 0.02112 0.00005 0.01633 0.00537 0.02170 0.04282 D7 2.89514 0.00006 -0.00955 -0.00083 -0.01038 2.88476 D8 0.27642 0.00001 0.00012 0.00027 0.00039 0.27681 D9 -0.25809 0.00006 -0.00812 -0.00060 -0.00872 -0.26681 D10 -2.87680 0.00001 0.00155 0.00049 0.00205 -2.87476 D11 1.42509 -0.00003 -0.00261 -0.00150 -0.00411 1.42098 D12 -2.75777 -0.00004 -0.00473 -0.00210 -0.00683 -2.76460 D13 -0.70256 -0.00002 -0.00484 -0.00204 -0.00688 -0.70944 D14 -2.23397 0.00002 -0.01180 -0.00257 -0.01437 -2.24834 D15 -0.13365 0.00001 -0.01392 -0.00317 -0.01708 -0.15073 D16 1.92156 0.00003 -0.01403 -0.00311 -0.01714 1.90443 D17 -3.13487 0.00002 -0.00596 -0.00069 -0.00665 -3.14152 D18 -0.96278 0.00001 -0.00855 -0.00139 -0.00994 -0.97272 D19 1.12286 0.00001 -0.00507 -0.00071 -0.00578 1.11708 D20 1.03552 -0.00001 -0.00233 -0.00007 -0.00240 1.03312 D21 -3.07558 -0.00002 -0.00493 -0.00077 -0.00569 -3.08127 D22 -0.98994 -0.00002 -0.00144 -0.00009 -0.00153 -0.99147 D23 -1.00346 0.00001 -0.00369 0.00000 -0.00368 -1.00714 D24 1.16863 -0.00001 -0.00628 -0.00070 -0.00698 1.16166 D25 -3.02891 -0.00001 -0.00280 -0.00002 -0.00282 -3.03173 D26 3.07053 0.00001 0.00127 -0.00066 0.00061 3.07114 D27 1.00124 0.00001 0.00083 -0.00061 0.00022 1.00146 D28 -1.09847 0.00003 0.00176 -0.00042 0.00134 -1.09714 D29 -1.05018 -0.00001 0.00003 -0.00071 -0.00068 -1.05085 D30 -3.11947 -0.00001 -0.00041 -0.00066 -0.00106 -3.12054 D31 1.06400 0.00001 0.00052 -0.00047 0.00005 1.06405 D32 1.00011 -0.00002 0.00133 -0.00084 0.00049 1.00060 D33 -1.06919 -0.00002 0.00089 -0.00079 0.00011 -1.06908 D34 3.11429 0.00000 0.00182 -0.00060 0.00122 3.11551 D35 -0.97526 -0.00003 0.00104 0.00030 0.00134 -0.97392 D36 1.12980 -0.00002 0.00021 0.00020 0.00041 1.13021 D37 -3.07602 -0.00003 0.00039 0.00025 0.00064 -3.07538 D38 3.09604 0.00002 0.00088 0.00034 0.00122 3.09726 D39 -1.08208 0.00003 0.00004 0.00024 0.00029 -1.08180 D40 0.99528 0.00002 0.00023 0.00029 0.00052 0.99580 D41 1.05265 0.00000 -0.00075 -0.00003 -0.00079 1.05186 D42 -3.12548 0.00001 -0.00159 -0.00013 -0.00172 -3.12719 D43 -1.04811 -0.00000 -0.00141 -0.00008 -0.00149 -1.04959 D44 -0.25014 0.00000 0.02666 0.00717 0.03383 -0.21630 D45 1.89224 -0.00002 0.02594 0.00691 0.03285 1.92509 D46 -2.34247 -0.00001 0.02570 0.00703 0.03271 -2.30976 D47 0.89250 0.00001 0.00070 -0.00042 0.00028 0.89278 D48 -1.33881 -0.00007 -0.00007 -0.00059 -0.00067 -1.33948 D49 2.87631 -0.00001 -0.00029 -0.00066 -0.00095 2.87536 D50 -1.17193 0.00000 0.00021 -0.00052 -0.00030 -1.17224 D51 2.87994 -0.00007 -0.00056 -0.00070 -0.00125 2.87868 D52 0.81187 -0.00002 -0.00077 -0.00077 -0.00154 0.81034 D53 2.97285 0.00004 0.00052 -0.00049 0.00003 2.97287 D54 0.74153 -0.00003 -0.00025 -0.00067 -0.00092 0.74061 D55 -1.32653 0.00002 -0.00047 -0.00074 -0.00121 -1.32774 D56 2.94502 0.00001 -0.01884 -0.00153 -0.02037 2.92465 D57 -1.22837 0.00006 -0.01828 -0.00129 -0.01957 -1.24794 D58 0.90065 0.00001 -0.01837 -0.00138 -0.01974 0.88091 D59 -0.92021 -0.00001 -0.00219 -0.00004 -0.00223 -0.92244 D60 1.31082 0.00008 -0.00162 -0.00010 -0.00172 1.30910 D61 -2.95769 0.00002 -0.00123 0.00011 -0.00111 -2.95881 D62 -3.07354 0.00001 -0.01402 -0.00078 -0.01479 -3.08833 D63 1.11258 0.00000 -0.01269 -0.00134 -0.01403 1.09855 D64 -1.00036 0.00002 -0.01316 -0.00077 -0.01393 -1.01429 D65 0.99288 -0.00001 -0.01375 -0.00074 -0.01449 0.97839 D66 -1.10418 -0.00002 -0.01243 -0.00130 -0.01373 -1.11791 D67 3.06607 -0.00001 -0.01289 -0.00073 -0.01363 3.05244 D68 -0.98780 0.00000 -0.01403 -0.00079 -0.01482 -1.00262 D69 -3.08486 -0.00001 -0.01271 -0.00135 -0.01406 -3.09892 D70 1.08539 0.00001 -0.01317 -0.00079 -0.01396 1.07143 D71 1.01462 0.00004 0.00252 0.00083 0.00335 1.01797 D72 3.08964 0.00004 0.00254 0.00070 0.00324 3.09288 D73 -1.10046 0.00001 0.00256 0.00067 0.00323 -1.09723 D74 3.03365 -0.00005 0.00685 -0.00199 0.00487 3.03852 D75 0.93032 -0.00004 0.00621 -0.00201 0.00420 0.93452 D76 -1.15576 -0.00004 0.00577 -0.00212 0.00365 -1.15211 D77 -3.10740 0.00003 -0.03828 -0.00685 -0.04512 3.13066 D78 -0.96879 0.00003 -0.03748 -0.00623 -0.04371 -1.01249 D79 1.09792 0.00002 -0.03735 -0.00623 -0.04358 1.05434 D80 3.12180 0.00008 -0.00402 0.00007 -0.00395 3.11785 D81 0.91729 -0.00015 -0.00353 -0.00075 -0.00428 0.91300 D82 -0.95543 0.00018 -0.00669 -0.00009 -0.00678 -0.96222 D83 2.44697 0.00014 0.05337 0.01232 0.06570 2.51267 D84 0.24292 0.00019 0.05256 0.01244 0.06500 0.30793 D85 -1.96079 0.00024 0.05305 0.01241 0.06545 -1.89535 D86 -2.20503 0.00025 -0.01437 0.00427 -0.01011 -2.21514 D87 0.00825 0.00018 -0.01355 0.00416 -0.00938 -0.00113 D88 2.21980 0.00022 -0.01184 0.00518 -0.00667 2.21313 Item Value Threshold Converged? Maximum Force 0.000837 0.002500 YES RMS Force 0.000134 0.001667 YES Maximum Displacement 0.218126 0.010000 NO RMS Displacement 0.034280 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518593 0.000000 3 O 2.399903 1.232255 0.000000 4 N 2.447937 1.364604 2.280377 0.000000 5 C 3.814090 2.468403 2.818120 1.466625 0.000000 6 C 4.689905 3.269711 3.268862 2.521621 1.543691 7 C 6.082853 4.613132 4.455573 3.836005 2.496548 8 C 6.706370 5.351195 5.472534 4.283707 2.913372 9 O 6.066193 4.845965 5.169708 3.694728 2.431260 10 C 4.794252 3.707618 4.280318 2.440498 1.533043 11 O 4.683105 3.897708 4.629008 2.775758 2.379298 12 C 7.357346 6.118231 6.390748 4.936732 3.812956 13 O 8.231744 7.090725 7.485049 5.815703 4.738537 14 P 9.319672 8.293032 8.781131 6.983226 6.078786 15 O 10.287160 9.330422 9.883109 7.987866 7.103991 16 O 8.601456 7.740724 8.364396 6.437824 5.829903 17 O 10.161257 9.029276 9.357649 7.806827 6.818001 18 O 6.212290 4.705408 4.283168 4.207379 2.863434 19 O 4.557503 3.156953 2.736726 2.988647 2.485074 20 H 1.094695 2.137327 2.723914 3.148730 4.363799 21 H 1.093825 2.138174 2.688474 3.179265 4.515080 22 H 1.094026 2.199404 3.310787 2.568703 4.016135 23 H 2.544415 2.029273 3.141514 1.012232 2.107898 24 H 4.035167 2.654201 2.680464 2.101448 1.095371 25 H 4.940690 3.702575 3.939865 2.788693 2.153857 26 H 6.811399 5.353253 5.104203 4.653473 3.446225 27 H 7.614036 6.228136 6.241201 5.229152 3.801147 28 H 5.011008 4.069614 4.782048 2.710885 2.170729 29 H 5.569367 4.850832 5.596441 3.685841 3.219887 30 H 6.765690 5.641975 6.048857 4.429730 3.567499 31 H 8.073097 6.777653 6.910850 5.697219 4.554149 32 H 9.148910 8.401313 9.107659 7.088190 6.592713 33 H 11.090324 9.957139 10.281171 8.722554 7.705396 34 H 7.175250 5.669441 5.203072 5.161212 3.784298 35 H 3.922185 2.505995 1.839052 2.692766 2.423985 6 7 8 9 10 6 C 0.000000 7 C 1.544509 0.000000 8 C 2.548635 1.546317 0.000000 9 O 2.879510 2.453891 1.427541 0.000000 10 C 2.485355 2.876146 2.410034 1.413610 0.000000 11 O 3.714873 4.137999 3.595325 2.273908 1.397194 12 C 3.224585 2.562613 1.530592 2.465428 3.108057 13 O 4.489076 3.799097 2.401344 2.822277 3.635846 14 P 5.756348 5.205703 3.934023 4.342356 4.943990 15 O 6.991437 6.397184 4.982768 5.132260 5.798171 16 O 5.516733 5.398047 4.369237 4.653747 4.789343 17 O 6.143645 5.418526 4.411357 5.240794 5.941731 18 O 2.380676 1.420161 2.438627 2.952172 3.474994 19 O 1.401246 2.426665 3.785303 4.206721 3.771583 20 H 5.384786 6.659498 7.269385 6.519794 5.321053 21 H 5.109692 6.572300 7.345925 6.863749 5.608088 22 H 4.990160 6.389717 6.796634 6.051349 4.684177 23 H 3.287831 4.506959 4.654195 3.851825 2.459976 24 H 2.163602 2.690948 3.208851 2.647215 2.141465 25 H 1.102975 2.153195 2.759519 3.176756 2.658764 26 H 2.153366 1.100929 2.181612 3.390163 3.843308 27 H 3.472925 2.163280 1.095910 1.995716 3.276524 28 H 2.720163 3.268553 2.706189 2.066430 1.107037 29 H 4.398452 4.614076 3.756709 2.382955 1.922125 30 H 2.985825 2.874699 2.199492 2.807958 2.928216 31 H 3.647269 2.788599 2.160420 3.393496 4.088610 32 H 6.386622 6.335545 5.267931 5.417868 5.480029 33 H 7.065044 6.256935 5.193374 5.983823 6.769493 34 H 3.226808 1.957999 2.693496 3.403855 4.199581 35 H 1.948696 2.999318 4.302819 4.465195 3.905778 11 12 13 14 15 11 O 0.000000 12 C 4.329009 0.000000 13 O 4.536340 1.444106 0.000000 14 P 5.759526 2.656131 1.596425 0.000000 15 O 6.345842 3.937233 2.599890 1.475247 0.000000 16 O 5.615475 2.983348 2.502479 1.621782 2.621841 17 O 6.962095 3.045347 2.530831 1.623497 2.608898 18 O 4.438584 3.786522 4.821926 6.334611 7.390800 19 O 4.853129 4.442408 5.789859 7.002878 8.298492 20 H 4.998541 8.070340 8.889376 10.055562 10.954491 21 H 5.658407 7.911856 8.888515 9.919866 10.969563 22 H 4.438374 7.294344 8.037598 9.005059 9.894558 23 H 2.419927 5.163401 5.839711 6.895579 7.780796 24 H 2.620706 4.417726 5.278792 6.739993 7.686420 25 H 3.957451 2.872842 4.154024 5.195798 6.502512 26 H 5.166352 2.687304 4.031994 5.256875 6.551229 27 H 4.259186 2.127186 2.583916 4.112908 4.988590 28 H 2.059495 2.816910 3.312202 4.363233 5.290608 29 H 0.971736 4.321410 4.211513 5.327334 5.718602 30 H 4.174446 1.093279 2.073794 2.893583 4.239238 31 H 5.363312 1.095842 2.082313 2.920231 4.272798 32 H 6.151263 3.928845 3.286310 2.153831 2.642330 33 H 7.719576 3.919139 3.215104 2.148583 2.591548 34 H 5.143120 3.984887 4.913495 6.405120 7.407878 35 H 4.761063 5.148464 6.416384 7.704382 8.932668 16 17 18 19 20 16 O 0.000000 17 O 2.550770 0.000000 18 O 6.686640 6.570383 0.000000 19 O 6.698507 7.207438 2.811778 0.000000 20 H 9.436050 10.948361 6.581258 5.236992 0.000000 21 H 9.111430 10.651579 6.746056 4.722596 1.763639 22 H 8.181361 9.957889 6.685129 5.100579 1.782608 23 H 6.254258 7.886853 4.964347 3.933667 3.215008 24 H 6.688738 7.456527 2.474195 2.801540 4.333528 25 H 4.718694 5.566727 3.324225 2.025881 5.783637 26 H 5.460057 5.138633 2.082546 2.642445 7.458307 27 H 4.906537 4.454672 2.585042 4.571555 8.092075 28 H 3.916160 5.404277 4.197263 4.019501 5.699974 29 H 5.288161 6.662256 4.984417 5.638120 5.877838 30 H 2.585322 3.404069 4.226067 4.183385 7.571538 31 H 3.368161 2.681675 3.999255 4.640678 8.816134 32 H 0.971766 3.112343 7.607758 7.570387 9.982879 33 H 3.234904 0.971931 7.333313 8.132372 11.858726 34 H 6.961672 6.491301 0.968911 3.618370 7.517531 35 H 7.405634 8.028135 3.005398 0.980396 4.474627 21 22 23 24 25 21 H 0.000000 22 H 1.782176 0.000000 23 H 3.394214 2.238042 0.000000 24 H 4.791576 4.414618 2.764372 0.000000 25 H 5.283469 5.057026 3.346819 3.056141 0.000000 26 H 7.169569 7.143346 5.356307 3.713383 2.452749 27 H 8.283250 7.748205 5.607519 3.852925 3.797758 28 H 5.726535 4.733996 2.549645 3.061253 2.419908 29 H 6.546789 5.221445 3.236042 3.474983 4.526640 30 H 7.258351 6.618810 4.582312 4.393791 2.306576 31 H 8.532907 8.087642 6.035995 5.106737 3.287180 32 H 9.664201 8.633599 6.794111 7.467682 5.563897 33 H 11.602271 10.871393 8.778470 8.299139 6.523968 34 H 7.703402 7.648355 5.886690 3.377956 4.062312 35 H 4.111469 4.612596 3.701676 2.475612 2.731579 26 27 28 29 30 26 H 0.000000 27 H 2.606484 0.000000 28 H 4.030499 3.688560 0.000000 29 H 5.599340 4.297763 2.327301 0.000000 30 H 3.018209 3.066244 2.301811 4.245819 0.000000 31 H 2.468986 2.459396 3.820060 5.398422 1.776972 32 H 6.427272 5.780467 4.565470 5.734034 3.513912 33 H 5.966821 5.092211 6.265596 7.343599 4.348916 34 H 2.278552 2.450431 4.894286 5.573627 4.620659 35 H 3.420534 5.047187 4.321318 5.635034 4.906783 31 32 33 34 35 31 H 0.000000 32 H 4.323923 0.000000 33 H 3.540513 3.588286 0.000000 34 H 4.020989 7.894346 7.171072 0.000000 35 H 5.456534 8.249680 8.947285 3.877744 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.167470 -1.983405 -0.760652 2 6 0 4.269032 -0.796770 -0.459266 3 8 0 4.726515 0.344624 -0.379366 4 7 0 2.942573 -1.073478 -0.297767 5 6 0 2.027752 -0.096424 0.301780 6 6 0 1.535218 0.982473 -0.686336 7 6 0 0.588682 1.931641 0.080906 8 6 0 -0.569364 1.148306 0.741521 9 8 0 -0.076241 0.051697 1.511035 10 6 0 0.796664 -0.834764 0.839827 11 8 0 1.223558 -1.797706 1.757790 12 6 0 -1.651222 0.733966 -0.258788 13 8 0 -2.704083 0.079625 0.481999 14 15 0 -4.014924 -0.477462 -0.239058 15 8 0 -4.989551 -1.149488 0.641191 16 8 0 -3.388446 -1.395135 -1.420403 17 8 0 -4.596687 0.816769 -1.027892 18 8 0 1.374502 2.584277 1.067522 19 8 0 2.549604 1.703482 -1.330275 20 1 0 5.909328 -2.073095 0.039323 21 1 0 5.710583 -1.786798 -1.689537 22 1 0 4.627702 -2.930286 -0.855298 23 1 0 2.699677 -2.044015 -0.143906 24 1 0 2.523260 0.394353 1.146438 25 1 0 0.942291 0.477978 -1.467666 26 1 0 0.184652 2.659022 -0.640011 27 1 0 -1.050744 1.793125 1.485496 28 1 0 0.259536 -1.319337 0.001845 29 1 0 0.426615 -2.186825 2.154955 30 1 0 -1.280431 0.048574 -1.025606 31 1 0 -2.054416 1.624809 -0.753464 32 1 0 -3.944678 -2.180347 -1.555962 33 1 0 -5.529035 0.945669 -0.785483 34 1 0 0.863167 3.322389 1.431550 35 1 0 3.399579 1.515745 -0.879197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6779789 0.1550621 0.1443019 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.7724864303 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65481756 A.U. after 11 cycles Convg = 0.6096D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000651802 RMS 0.000130569 Step number 25 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.15D-01 RLast= 1.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00226 0.00263 0.00398 0.00666 Eigenvalues --- 0.00940 0.01206 0.01343 0.01374 0.01545 Eigenvalues --- 0.01948 0.02780 0.02942 0.02998 0.03121 Eigenvalues --- 0.03864 0.04284 0.04517 0.04581 0.04844 Eigenvalues --- 0.05025 0.05201 0.05292 0.05463 0.05676 Eigenvalues --- 0.06012 0.06116 0.06461 0.06662 0.06945 Eigenvalues --- 0.07143 0.07277 0.07430 0.08054 0.09200 Eigenvalues --- 0.10602 0.11653 0.12484 0.13819 0.14254 Eigenvalues --- 0.14390 0.14631 0.14813 0.15347 0.15898 Eigenvalues --- 0.15972 0.15996 0.16035 0.16046 0.16233 Eigenvalues --- 0.16363 0.16690 0.17238 0.18376 0.19348 Eigenvalues --- 0.19782 0.20301 0.20498 0.21676 0.22057 Eigenvalues --- 0.23577 0.25096 0.25295 0.25570 0.26318 Eigenvalues --- 0.26860 0.27382 0.27560 0.34179 0.34230 Eigenvalues --- 0.34264 0.34318 0.34335 0.34394 0.34442 Eigenvalues --- 0.34560 0.34644 0.34694 0.37381 0.38252 Eigenvalues --- 0.38560 0.38902 0.41030 0.41395 0.42295 Eigenvalues --- 0.46944 0.50738 0.50960 0.51340 0.55258 Eigenvalues --- 0.60050 0.62307 0.71735 0.76904 0.79893 Eigenvalues --- 0.81671 0.94167 0.99416 1.040571000.00000 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 Cosine: 0.308 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.29464 -0.50717 0.20141 -0.07142 -0.16924 DIIS coeff's: 0.10730 0.27517 -0.20087 0.07018 Cosine: 0.982 > 0.500 Length: 1.383 GDIIS step was calculated using 9 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00562435 RMS(Int)= 0.00002470 Iteration 2 RMS(Cart)= 0.00003015 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86973 -0.00031 -0.00058 -0.00042 -0.00100 2.86873 R2 2.06867 0.00001 0.00000 0.00007 0.00007 2.06874 R3 2.06703 0.00002 -0.00000 -0.00003 -0.00003 2.06700 R4 2.06741 -0.00000 0.00005 -0.00002 0.00002 2.06743 R5 2.32862 -0.00015 0.00013 0.00018 0.00031 2.32894 R6 2.57873 0.00023 -0.00003 -0.00019 -0.00021 2.57851 R7 2.77152 -0.00050 -0.00011 0.00010 -0.00001 2.77150 R8 1.91284 -0.00005 0.00002 -0.00003 -0.00000 1.91284 R9 2.91715 0.00000 0.00003 0.00019 0.00022 2.91737 R10 2.89703 0.00011 0.00013 0.00028 0.00042 2.89745 R11 2.06995 -0.00002 -0.00002 0.00003 0.00000 2.06995 R12 2.91870 -0.00009 -0.00012 -0.00021 -0.00032 2.91838 R13 2.64797 0.00021 0.00028 0.00001 0.00029 2.64827 R14 2.08432 -0.00004 0.00005 0.00018 0.00023 2.08455 R15 2.92212 -0.00002 0.00003 -0.00014 -0.00011 2.92201 R16 2.68371 -0.00001 -0.00005 -0.00006 -0.00012 2.68360 R17 2.08045 0.00001 0.00004 0.00001 0.00005 2.08050 R18 2.69766 0.00010 0.00016 0.00015 0.00031 2.69797 R19 2.89240 0.00002 0.00005 0.00009 0.00014 2.89254 R20 2.07097 -0.00000 0.00003 -0.00007 -0.00004 2.07093 R21 2.67134 0.00003 -0.00011 -0.00020 -0.00032 2.67102 R22 2.64031 0.00015 0.00053 0.00023 0.00075 2.64107 R23 2.09200 -0.00004 -0.00017 -0.00005 -0.00021 2.09178 R24 1.83632 -0.00000 0.00001 0.00002 0.00003 1.83635 R25 2.72897 -0.00035 -0.00030 -0.00013 -0.00043 2.72854 R26 2.06600 -0.00003 -0.00000 -0.00004 -0.00004 2.06596 R27 2.07084 -0.00000 -0.00002 0.00002 0.00000 2.07084 R28 3.01681 -0.00020 0.00097 0.00019 0.00116 3.01797 R29 2.78781 -0.00053 -0.00029 -0.00021 -0.00049 2.78732 R30 3.06472 -0.00042 -0.00019 -0.00040 -0.00059 3.06413 R31 3.06796 -0.00021 -0.00018 0.00017 -0.00002 3.06795 R32 1.83637 -0.00062 -0.00058 -0.00028 -0.00086 1.83551 R33 1.83668 -0.00065 -0.00060 -0.00029 -0.00089 1.83579 R34 1.83098 0.00000 0.00001 -0.00002 -0.00001 1.83096 R35 1.85268 -0.00003 0.00021 0.00019 0.00040 1.85308 A1 1.89645 0.00011 0.00032 0.00014 0.00046 1.89690 A2 1.89847 -0.00005 -0.00025 0.00014 -0.00011 1.89836 A3 1.98404 -0.00000 0.00019 -0.00018 0.00001 1.98405 A4 1.87425 -0.00002 0.00003 -0.00005 -0.00002 1.87423 A5 1.90357 -0.00003 -0.00010 -0.00017 -0.00027 1.90329 A6 1.90400 -0.00001 -0.00020 0.00013 -0.00006 1.90394 A7 2.11415 0.00012 -0.00006 -0.00016 -0.00022 2.11393 A8 2.02653 -0.00002 0.00030 0.00002 0.00033 2.02686 A9 2.14246 -0.00010 -0.00024 0.00013 -0.00011 2.14235 A10 2.11720 -0.00014 0.00010 0.00116 0.00128 2.11847 A11 2.03271 0.00009 -0.00037 0.00004 -0.00032 2.03240 A12 2.01190 0.00009 -0.00064 -0.00011 -0.00073 2.01117 A13 1.98554 -0.00008 -0.00014 0.00063 0.00049 1.98603 A14 1.90025 0.00012 -0.00020 -0.00088 -0.00108 1.89916 A15 1.90874 -0.00001 0.00027 0.00038 0.00065 1.90939 A16 1.88078 -0.00003 -0.00006 -0.00044 -0.00049 1.88029 A17 1.90158 0.00002 -0.00002 0.00022 0.00021 1.90178 A18 1.88432 -0.00002 0.00014 0.00005 0.00020 1.88452 A19 1.88291 0.00000 0.00025 -0.00013 0.00012 1.88303 A20 2.00733 -0.00006 -0.00011 0.00067 0.00056 2.00790 A21 1.88103 0.00004 -0.00007 -0.00034 -0.00041 1.88062 A22 1.93448 0.00004 -0.00034 -0.00121 -0.00155 1.93292 A23 1.87920 0.00001 -0.00002 -0.00004 -0.00005 1.87914 A24 1.87441 -0.00003 0.00029 0.00103 0.00132 1.87573 A25 1.93892 0.00007 0.00022 0.00007 0.00029 1.93921 A26 1.86337 -0.00005 0.00023 0.00008 0.00031 1.86368 A27 1.88141 0.00001 -0.00001 -0.00004 -0.00006 1.88136 A28 1.92879 0.00002 -0.00014 -0.00035 -0.00048 1.92830 A29 1.91730 -0.00004 -0.00012 0.00005 -0.00007 1.91722 A30 1.93303 -0.00000 -0.00017 0.00020 0.00003 1.93306 A31 1.93986 -0.00003 -0.00011 -0.00034 -0.00045 1.93940 A32 1.96847 0.00005 0.00044 0.00040 0.00084 1.96931 A33 1.89749 -0.00001 -0.00017 -0.00028 -0.00046 1.89704 A34 1.96980 0.00002 0.00003 0.00035 0.00037 1.97018 A35 1.81088 0.00001 0.00003 -0.00003 0.00000 1.81088 A36 1.86761 -0.00004 -0.00027 -0.00015 -0.00042 1.86719 A37 2.02537 -0.00003 -0.00026 -0.00027 -0.00053 2.02483 A38 1.93960 0.00000 0.00010 0.00047 0.00057 1.94017 A39 1.89353 0.00002 -0.00012 0.00005 -0.00006 1.89346 A40 1.91216 -0.00000 0.00013 -0.00031 -0.00018 1.91198 A41 1.88483 -0.00001 -0.00012 0.00010 -0.00002 1.88481 A42 1.91166 0.00001 0.00016 -0.00002 0.00013 1.91179 A43 1.92186 -0.00002 -0.00016 -0.00028 -0.00045 1.92141 A44 1.86913 -0.00001 -0.00025 -0.00016 -0.00041 1.86872 A45 1.87836 0.00002 -0.00005 0.00004 -0.00001 1.87835 A46 1.96967 -0.00005 -0.00015 0.00013 -0.00002 1.96964 A47 1.91242 0.00004 -0.00014 -0.00028 -0.00042 1.91200 A48 1.89970 0.00005 0.00058 0.00021 0.00078 1.90048 A49 1.90886 -0.00005 -0.00010 0.00002 -0.00008 1.90878 A50 1.89421 -0.00001 -0.00013 -0.00012 -0.00025 1.89396 A51 2.12360 -0.00015 -0.00086 -0.00021 -0.00107 2.12253 A52 2.01743 -0.00023 -0.00111 -0.00023 -0.00134 2.01609 A53 1.78163 0.00008 0.00085 -0.00081 0.00004 1.78167 A54 1.80854 0.00020 0.00069 0.00080 0.00148 1.81002 A55 2.01759 0.00026 0.00069 0.00125 0.00194 2.01953 A56 2.00020 0.00009 0.00062 -0.00061 0.00001 2.00021 A57 1.80861 -0.00042 -0.00176 -0.00048 -0.00224 1.80637 A58 1.91529 0.00007 0.00015 0.00092 0.00107 1.91636 A59 1.90528 0.00003 0.00014 -0.00020 -0.00006 1.90523 A60 1.89556 0.00004 -0.00005 -0.00006 -0.00012 1.89544 A61 1.89404 -0.00011 -0.00016 0.00018 0.00002 1.89406 D1 1.07124 0.00002 -0.00045 0.00651 0.00606 1.07730 D2 -2.08015 0.00001 -0.00019 0.00623 0.00604 -2.07411 D3 -0.96397 0.00002 -0.00052 0.00642 0.00589 -0.95808 D4 2.16782 0.00001 -0.00027 0.00614 0.00587 2.17369 D5 -3.08897 0.00006 -0.00022 0.00627 0.00605 -3.08293 D6 0.04282 0.00005 0.00004 0.00599 0.00603 0.04885 D7 2.88476 0.00012 -0.00081 0.00001 -0.00081 2.88395 D8 0.27681 0.00002 0.00114 -0.00217 -0.00102 0.27578 D9 -0.26681 0.00011 -0.00054 -0.00028 -0.00083 -0.26764 D10 -2.87476 0.00001 0.00141 -0.00245 -0.00104 -2.87580 D11 1.42098 -0.00007 0.00043 -0.00288 -0.00245 1.41852 D12 -2.76460 -0.00008 0.00012 -0.00365 -0.00353 -2.76813 D13 -0.70944 -0.00003 0.00034 -0.00388 -0.00355 -0.71299 D14 -2.24834 0.00003 -0.00143 -0.00069 -0.00213 -2.25047 D15 -0.15073 0.00002 -0.00174 -0.00146 -0.00320 -0.15393 D16 1.90443 0.00007 -0.00152 -0.00170 -0.00322 1.90121 D17 -3.14152 0.00007 -0.00100 -0.00108 -0.00208 3.13959 D18 -0.97272 0.00008 -0.00133 -0.00230 -0.00363 -0.97634 D19 1.11708 0.00003 -0.00108 -0.00080 -0.00187 1.11521 D20 1.03312 -0.00001 -0.00062 -0.00006 -0.00068 1.03244 D21 -3.08127 0.00001 -0.00095 -0.00127 -0.00222 -3.08349 D22 -0.99147 -0.00004 -0.00070 0.00023 -0.00047 -0.99194 D23 -1.00714 0.00001 -0.00075 -0.00000 -0.00075 -1.00789 D24 1.16166 0.00003 -0.00108 -0.00121 -0.00229 1.15936 D25 -3.03173 -0.00002 -0.00083 0.00028 -0.00054 -3.03227 D26 3.07114 0.00003 0.00029 0.00016 0.00045 3.07159 D27 1.00146 0.00003 0.00045 -0.00027 0.00018 1.00164 D28 -1.09714 0.00004 0.00064 0.00023 0.00087 -1.09627 D29 -1.05085 -0.00002 -0.00003 0.00011 0.00008 -1.05078 D30 -3.12054 -0.00002 0.00013 -0.00032 -0.00019 -3.12073 D31 1.06405 -0.00001 0.00032 0.00018 0.00049 1.06455 D32 1.00060 -0.00002 -0.00001 0.00017 0.00016 1.00076 D33 -1.06908 -0.00002 0.00015 -0.00026 -0.00011 -1.06919 D34 3.11551 -0.00001 0.00034 0.00024 0.00058 3.11609 D35 -0.97392 -0.00003 0.00052 -0.00083 -0.00031 -0.97423 D36 1.13021 -0.00000 0.00063 -0.00117 -0.00054 1.12967 D37 -3.07538 -0.00003 0.00055 -0.00091 -0.00036 -3.07574 D38 3.09726 0.00002 0.00072 -0.00077 -0.00005 3.09721 D39 -1.08180 0.00004 0.00083 -0.00110 -0.00027 -1.08207 D40 0.99580 0.00002 0.00074 -0.00084 -0.00010 0.99571 D41 1.05186 0.00002 0.00057 -0.00132 -0.00075 1.05111 D42 -3.12719 0.00004 0.00068 -0.00165 -0.00097 -3.12817 D43 -1.04959 0.00002 0.00059 -0.00139 -0.00080 -1.05039 D44 -0.21630 -0.00006 0.00214 0.00968 0.01182 -0.20449 D45 1.92509 -0.00007 0.00212 0.00905 0.01116 1.93626 D46 -2.30976 -0.00005 0.00208 0.00894 0.01102 -2.29874 D47 0.89278 0.00000 -0.00011 0.00085 0.00075 0.89353 D48 -1.33948 -0.00003 -0.00041 0.00034 -0.00006 -1.33954 D49 2.87536 -0.00000 -0.00023 0.00048 0.00025 2.87561 D50 -1.17224 0.00002 -0.00045 0.00093 0.00048 -1.17175 D51 2.87868 -0.00002 -0.00075 0.00042 -0.00033 2.87835 D52 0.81034 0.00001 -0.00057 0.00055 -0.00002 0.81032 D53 2.97287 0.00004 -0.00006 0.00088 0.00082 2.97369 D54 0.74061 0.00000 -0.00036 0.00037 0.00000 0.74061 D55 -1.32774 0.00003 -0.00018 0.00050 0.00032 -1.32742 D56 2.92465 0.00002 0.00220 -0.00102 0.00118 2.92583 D57 -1.24794 0.00008 0.00254 -0.00109 0.00145 -1.24649 D58 0.88091 0.00003 0.00218 -0.00113 0.00105 0.88196 D59 -0.92244 0.00002 -0.00040 -0.00027 -0.00066 -0.92311 D60 1.30910 0.00008 0.00013 0.00027 0.00040 1.30950 D61 -2.95881 0.00004 -0.00016 0.00024 0.00008 -2.95873 D62 -3.08833 0.00005 0.00152 0.00583 0.00735 -3.08099 D63 1.09855 0.00001 0.00093 0.00546 0.00639 1.10494 D64 -1.01429 0.00003 0.00130 0.00572 0.00702 -1.00727 D65 0.97839 0.00004 0.00128 0.00566 0.00695 0.98534 D66 -1.11791 -0.00000 0.00069 0.00530 0.00599 -1.11192 D67 3.05244 0.00002 0.00106 0.00556 0.00662 3.05906 D68 -1.00262 0.00004 0.00139 0.00561 0.00700 -0.99561 D69 -3.09892 -0.00000 0.00080 0.00525 0.00604 -3.09287 D70 1.07143 0.00002 0.00117 0.00550 0.00667 1.07810 D71 1.01797 0.00001 0.00060 0.00012 0.00072 1.01869 D72 3.09288 0.00004 0.00044 0.00051 0.00096 3.09384 D73 -1.09723 0.00001 0.00026 0.00022 0.00048 -1.09675 D74 3.03852 -0.00004 -0.00229 -0.00157 -0.00386 3.03466 D75 0.93452 -0.00005 -0.00227 -0.00222 -0.00449 0.93003 D76 -1.15211 -0.00004 -0.00229 -0.00209 -0.00438 -1.15650 D77 3.13066 0.00006 0.00588 -0.00634 -0.00045 3.13021 D78 -1.01249 0.00003 0.00601 -0.00603 -0.00002 -1.01251 D79 1.05434 0.00003 0.00613 -0.00604 0.00009 1.05443 D80 3.11785 0.00012 0.00144 0.00169 0.00313 3.12098 D81 0.91300 -0.00013 0.00063 0.00085 0.00147 0.91447 D82 -0.96222 0.00024 0.00203 0.00138 0.00342 -0.95880 D83 2.51267 0.00011 -0.00607 0.01267 0.00659 2.51926 D84 0.30793 0.00019 -0.00574 0.01280 0.00706 0.31499 D85 -1.89535 0.00023 -0.00563 0.01313 0.00751 -1.88784 D86 -2.21514 0.00034 0.00721 0.00708 0.01429 -2.20085 D87 -0.00113 0.00025 0.00672 0.00700 0.01370 0.01257 D88 2.21313 0.00033 0.00665 0.00784 0.01450 2.22763 Item Value Threshold Converged? Maximum Force 0.000652 0.002500 YES RMS Force 0.000131 0.001667 YES Maximum Displacement 0.029657 0.010000 NO RMS Displacement 0.005628 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518064 0.000000 3 O 2.399421 1.232420 0.000000 4 N 2.447632 1.364491 2.280352 0.000000 5 C 3.814110 2.469181 2.819565 1.466617 0.000000 6 C 4.690162 3.269972 3.268444 2.522117 1.543808 7 C 6.083626 4.614556 4.457947 3.836238 2.496618 8 C 6.706373 5.352379 5.475385 4.283513 2.913922 9 O 6.066134 4.847407 5.173326 3.694382 2.431784 10 C 4.793422 3.707978 4.282142 2.439727 1.533263 11 O 4.682348 3.898740 4.632337 2.774964 2.379741 12 C 7.356527 6.118495 6.391954 4.936693 3.814119 13 O 8.237096 7.096491 7.490889 5.821534 4.744342 14 P 9.325505 8.298906 8.786467 6.989755 6.085062 15 O 10.299442 9.341473 9.892699 7.999449 7.113502 16 O 8.606084 7.745945 8.369608 6.443710 5.835838 17 O 10.158720 9.027429 9.355367 7.806238 6.818973 18 O 6.215209 4.709221 4.289372 4.208420 2.863452 19 O 4.560985 3.159400 2.736079 2.991679 2.485748 20 H 1.094732 2.137229 2.725914 3.146609 4.362205 21 H 1.093809 2.137617 2.685821 3.180809 4.516545 22 H 1.094039 2.198949 3.310341 2.568643 4.016394 23 H 2.543939 2.028979 3.141476 1.012231 2.107424 24 H 4.036574 2.657098 2.685547 2.101914 1.095372 25 H 4.939034 3.700676 3.936816 2.788130 2.153744 26 H 6.811950 5.354093 5.105199 4.653746 3.446302 27 H 7.614623 6.230010 6.245241 5.229100 3.801604 28 H 5.008444 4.067984 4.781245 2.709309 2.170705 29 H 5.569564 4.852260 5.599666 3.685802 3.219991 30 H 6.764160 5.641912 6.050103 4.429393 3.568830 31 H 8.067706 6.773187 6.906869 5.693008 4.551548 32 H 9.159368 8.411612 9.117166 7.099430 6.603069 33 H 11.087308 9.953356 10.275442 8.720472 7.702843 34 H 7.178305 5.673407 5.209860 5.162006 3.784086 35 H 3.919997 2.503787 1.835782 2.690994 2.423626 6 7 8 9 10 6 C 0.000000 7 C 1.544338 0.000000 8 C 2.548702 1.546260 0.000000 9 O 2.879668 2.453595 1.427705 0.000000 10 C 2.485181 2.875413 2.409631 1.413443 0.000000 11 O 3.715159 4.137909 3.595509 2.274076 1.397594 12 C 3.225633 2.563338 1.530664 2.465927 3.108252 13 O 4.492637 3.799103 2.401217 2.826410 3.642482 14 P 5.760054 5.205792 3.934150 4.346661 4.951097 15 O 6.996598 6.396294 4.981979 5.138011 5.809390 16 O 5.523159 5.401055 4.369315 4.654556 4.793136 17 O 6.141305 5.416105 4.412040 5.245094 5.944906 18 O 2.380765 1.420098 2.438121 2.950963 3.473855 19 O 1.401402 2.425350 3.784611 4.206551 3.771997 20 H 5.384226 6.659600 7.268376 6.518109 5.318328 21 H 5.111789 6.574767 7.347559 6.865128 5.608796 22 H 4.989946 6.389708 6.795851 6.051017 4.683412 23 H 3.288584 4.506565 4.653007 3.849997 2.458216 24 H 2.163858 2.691632 3.210174 2.648153 2.141804 25 H 1.103098 2.153094 2.759291 3.176785 2.658346 26 H 2.153193 1.100953 2.181526 3.390041 3.842768 27 H 3.472701 2.162877 1.095890 1.995843 3.276217 28 H 2.719918 3.267738 2.705490 2.066294 1.106923 29 H 4.398247 4.612398 3.755050 2.380968 1.922208 30 H 2.989950 2.878430 2.199522 2.805931 2.925971 31 H 3.643166 2.786027 2.160177 3.393931 4.086740 32 H 6.395725 6.340014 5.269870 5.422474 5.488964 33 H 7.058082 6.246920 5.186827 5.983046 6.770230 34 H 3.226877 1.957861 2.692158 3.401682 4.197766 35 H 1.949002 3.002940 4.305700 4.467342 3.905700 11 12 13 14 15 11 O 0.000000 12 C 4.329305 0.000000 13 O 4.543645 1.443879 0.000000 14 P 5.767874 2.655693 1.597039 0.000000 15 O 6.360025 3.936005 2.599107 1.474987 0.000000 16 O 5.618136 2.983332 2.502747 1.621469 2.622948 17 O 6.967353 3.044826 2.532774 1.623488 2.608688 18 O 4.438089 3.786641 4.820360 6.333364 7.387757 19 O 4.854168 4.443099 5.792322 7.005716 8.302451 20 H 4.995254 8.068515 8.893228 10.059989 10.965100 21 H 5.658794 7.913025 8.895498 9.927381 10.983262 22 H 4.438154 7.292368 8.042823 9.010814 9.908032 23 H 2.416873 5.162922 5.846026 6.903318 7.794730 24 H 2.621286 4.419375 5.283879 6.745598 7.694446 25 H 3.957306 2.873718 4.158456 5.200357 6.509197 26 H 5.166377 2.688215 4.030479 5.255193 6.547464 27 H 4.259577 2.126916 2.580171 4.110159 4.982832 28 H 2.059437 2.816902 3.320461 4.372096 5.304646 29 H 0.971752 4.320742 4.218265 5.336087 5.733872 30 H 4.171118 1.093257 2.074146 2.893457 4.239454 31 H 5.362466 1.095842 2.082062 2.919388 4.270491 32 H 6.160184 3.929580 3.288367 2.153967 2.646089 33 H 7.723436 3.913355 3.211400 2.148208 2.591315 34 H 5.141849 3.984144 4.908916 6.400879 7.400089 35 H 4.761283 5.150602 6.420816 7.708325 8.938502 16 17 18 19 20 16 O 0.000000 17 O 2.548270 0.000000 18 O 6.688199 6.568217 0.000000 19 O 6.706327 7.202793 2.810582 0.000000 20 H 9.438699 10.945590 6.583618 5.239839 0.000000 21 H 9.119020 10.649817 6.750377 4.728055 1.763643 22 H 8.184758 9.954791 6.687305 5.103677 1.782474 23 H 6.260408 7.887563 4.963957 3.937268 3.211346 24 H 6.693750 7.458416 2.474816 2.801469 4.333340 25 H 4.726450 5.563670 3.324343 2.027068 5.781288 26 H 5.463513 5.133740 2.082532 2.640682 7.458483 27 H 4.904212 4.456116 2.583971 4.570074 8.091751 28 H 3.921659 5.407190 4.196158 4.020242 5.695693 29 H 5.290176 6.668906 4.981434 5.638586 5.875188 30 H 2.585678 3.401845 4.228715 4.188826 7.568724 31 H 3.368494 2.680704 3.997465 4.635303 8.810439 32 H 0.971312 3.106925 7.611070 7.580710 9.991432 33 H 3.237440 0.971461 7.321933 8.122447 11.854877 34 H 6.961006 6.488155 0.968904 3.617320 7.520182 35 H 7.411623 8.025565 3.012212 0.980608 4.473206 21 22 23 24 25 21 H 0.000000 22 H 1.782135 0.000000 23 H 3.396245 2.238415 0.000000 24 H 4.793798 4.416418 2.763359 0.000000 25 H 5.283998 5.054609 3.347321 3.056243 0.000000 26 H 7.171963 7.142916 5.356387 3.713919 2.452880 27 H 8.285281 7.748041 5.606189 3.854222 3.797386 28 H 5.725897 4.731094 2.548053 3.061332 2.419357 29 H 6.548226 5.222613 3.234751 3.474326 4.526772 30 H 7.259707 6.615229 4.580820 4.395477 2.311094 31 H 8.528974 8.081168 6.032033 5.105417 3.282173 32 H 9.677268 8.643437 6.806614 7.476959 5.574056 33 H 11.600146 10.869257 8.779069 8.296017 6.518260 34 H 7.708002 7.650404 5.885796 3.378426 4.062356 35 H 4.109982 4.609795 3.699992 2.477533 2.729814 26 27 28 29 30 26 H 0.000000 27 H 2.605889 0.000000 28 H 4.029933 3.688026 0.000000 29 H 5.597986 4.295700 2.328584 0.000000 30 H 3.023869 3.065916 2.298509 4.241353 0.000000 31 H 2.465820 2.461309 3.817493 5.397593 1.776796 32 H 6.430892 5.779312 4.576444 5.742895 3.515100 33 H 5.953506 5.083885 6.268198 7.349453 4.344887 34 H 2.278771 2.448158 4.892518 5.569351 4.622695 35 H 3.423704 5.050894 4.319741 5.634941 4.910686 31 32 33 34 35 31 H 0.000000 32 H 4.323327 0.000000 33 H 3.533082 3.589973 0.000000 34 H 4.019735 7.894624 7.156927 0.000000 35 H 5.453782 8.258407 8.939805 3.885219 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.170163 -1.980765 -0.762999 2 6 0 4.271550 -0.794722 -0.462476 3 8 0 4.728329 0.347413 -0.386714 4 7 0 2.945826 -1.071957 -0.296849 5 6 0 2.030612 -0.095603 0.303219 6 6 0 1.536159 0.983256 -0.684162 7 6 0 0.587154 1.929527 0.083265 8 6 0 -0.569934 1.143499 0.742225 9 8 0 -0.074692 0.047693 1.511827 10 6 0 0.800199 -0.836261 0.840254 11 8 0 1.228347 -1.799759 1.757657 12 6 0 -1.651016 0.727626 -0.258396 13 8 0 -2.707069 0.079834 0.483160 14 15 0 -4.018238 -0.475958 -0.239656 15 8 0 -4.998011 -1.137356 0.642491 16 8 0 -3.391703 -1.401824 -1.414130 17 8 0 -4.592497 0.814457 -1.040137 18 8 0 1.370371 2.582670 1.071523 19 8 0 2.548819 1.708999 -1.325835 20 1 0 5.910482 -2.071777 0.038301 21 1 0 5.715141 -1.783259 -1.690582 22 1 0 4.630473 -2.927490 -0.859778 23 1 0 2.704266 -2.042472 -0.140770 24 1 0 2.525277 0.395205 1.148355 25 1 0 0.944618 0.477791 -1.466089 26 1 0 0.182272 2.656884 -0.637235 27 1 0 -1.052896 1.787189 1.486123 28 1 0 0.264577 -1.321227 0.001687 29 1 0 0.431685 -2.187672 2.156600 30 1 0 -1.280405 0.038403 -1.021830 31 1 0 -2.050603 1.617621 -0.757505 32 1 0 -3.952901 -2.182466 -1.552339 33 1 0 -5.521044 0.956179 -0.792244 34 1 0 0.856531 3.318563 1.436495 35 1 0 3.400825 1.515227 -0.880718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6781489 0.1548766 0.1441770 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.4734294800 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65483716 A.U. after 9 cycles Convg = 0.6713D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000484010 RMS 0.000099975 Step number 26 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.76D+00 RLast= 4.44D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00044 0.00187 0.00252 0.00341 0.00608 Eigenvalues --- 0.00867 0.01161 0.01246 0.01350 0.01508 Eigenvalues --- 0.01982 0.02177 0.02796 0.02951 0.03012 Eigenvalues --- 0.03128 0.03869 0.04476 0.04578 0.04850 Eigenvalues --- 0.04999 0.05244 0.05333 0.05579 0.05680 Eigenvalues --- 0.06022 0.06126 0.06459 0.06698 0.06955 Eigenvalues --- 0.07114 0.07279 0.07415 0.08056 0.09208 Eigenvalues --- 0.10724 0.11674 0.12509 0.13674 0.14146 Eigenvalues --- 0.14416 0.14533 0.14809 0.15226 0.15961 Eigenvalues --- 0.15974 0.16006 0.16031 0.16098 0.16208 Eigenvalues --- 0.16397 0.16753 0.17232 0.18381 0.19358 Eigenvalues --- 0.19802 0.20372 0.20699 0.21680 0.21983 Eigenvalues --- 0.23531 0.25069 0.25286 0.25909 0.26325 Eigenvalues --- 0.26943 0.27419 0.27817 0.34179 0.34233 Eigenvalues --- 0.34253 0.34319 0.34334 0.34432 0.34455 Eigenvalues --- 0.34545 0.34642 0.34690 0.37429 0.38249 Eigenvalues --- 0.38560 0.39233 0.41333 0.41943 0.42637 Eigenvalues --- 0.46210 0.50110 0.50955 0.51344 0.54385 Eigenvalues --- 0.60920 0.62302 0.70755 0.76905 0.80053 Eigenvalues --- 0.88697 0.95453 0.99314 1.044671000.00000 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 Cosine: 0.131 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 4.30406 -1.91160 -2.82778 -0.10860 2.37473 DIIS coeff's: 0.19404 -1.35086 -0.24495 0.86083 -0.28988 Cosine: 0.918 > 0.500 Length: 1.305 GDIIS step was calculated using 10 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.02895127 RMS(Int)= 0.00079804 Iteration 2 RMS(Cart)= 0.00088826 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86873 -0.00007 -0.00319 -0.00053 -0.00371 2.86501 R2 2.06874 0.00001 0.00018 0.00016 0.00034 2.06908 R3 2.06700 0.00001 0.00005 -0.00020 -0.00015 2.06685 R4 2.06743 -0.00001 0.00001 0.00007 0.00007 2.06751 R5 2.32894 -0.00027 0.00067 0.00037 0.00104 2.32998 R6 2.57851 0.00025 -0.00061 -0.00043 -0.00104 2.57747 R7 2.77150 -0.00044 -0.00165 0.00064 -0.00101 2.77050 R8 1.91284 -0.00002 -0.00055 0.00026 -0.00029 1.91255 R9 2.91737 -0.00003 0.00073 0.00056 0.00129 2.91866 R10 2.89745 0.00006 0.00104 0.00075 0.00179 2.89924 R11 2.06995 -0.00002 0.00005 -0.00017 -0.00012 2.06983 R12 2.91838 -0.00002 -0.00118 -0.00015 -0.00134 2.91704 R13 2.64827 0.00011 0.00108 0.00004 0.00113 2.64939 R14 2.08455 -0.00005 0.00035 0.00062 0.00097 2.08552 R15 2.92201 -0.00000 -0.00049 0.00016 -0.00033 2.92168 R16 2.68360 0.00002 -0.00042 -0.00001 -0.00044 2.68316 R17 2.08050 -0.00001 0.00021 -0.00021 -0.00000 2.08050 R18 2.69797 0.00006 0.00135 0.00018 0.00153 2.69950 R19 2.89254 -0.00007 0.00047 -0.00109 -0.00062 2.89192 R20 2.07093 0.00001 -0.00003 0.00000 -0.00003 2.07091 R21 2.67102 0.00001 -0.00072 -0.00045 -0.00116 2.66986 R22 2.64107 -0.00003 0.00206 0.00042 0.00248 2.64355 R23 2.09178 0.00002 -0.00036 -0.00015 -0.00050 2.09128 R24 1.83635 -0.00001 0.00012 -0.00002 0.00010 1.83645 R25 2.72854 -0.00022 -0.00168 -0.00037 -0.00205 2.72648 R26 2.06596 -0.00000 -0.00009 0.00003 -0.00006 2.06590 R27 2.07084 0.00001 0.00001 0.00013 0.00013 2.07097 R28 3.01797 -0.00048 0.00450 -0.00027 0.00424 3.02221 R29 2.78732 -0.00026 -0.00185 -0.00026 -0.00211 2.78521 R30 3.06413 -0.00038 -0.00209 -0.00128 -0.00337 3.06076 R31 3.06795 -0.00013 -0.00063 0.00041 -0.00022 3.06773 R32 1.83551 -0.00019 -0.00259 -0.00065 -0.00323 1.83228 R33 1.83579 -0.00019 -0.00279 -0.00046 -0.00325 1.83255 R34 1.83096 0.00001 0.00003 0.00003 0.00006 1.83102 R35 1.85308 -0.00012 0.00061 0.00072 0.00133 1.85441 A1 1.89690 0.00007 0.00203 0.00014 0.00217 1.89907 A2 1.89836 -0.00003 -0.00019 -0.00025 -0.00044 1.89792 A3 1.98405 -0.00000 -0.00023 0.00013 -0.00011 1.98394 A4 1.87423 -0.00002 -0.00041 0.00012 -0.00028 1.87395 A5 1.90329 -0.00001 -0.00064 -0.00060 -0.00124 1.90205 A6 1.90394 -0.00000 -0.00056 0.00045 -0.00011 1.90384 A7 2.11393 0.00014 0.00009 -0.00048 -0.00038 2.11355 A8 2.02686 -0.00008 0.00050 0.00016 0.00066 2.02752 A9 2.14235 -0.00007 -0.00060 0.00034 -0.00026 2.14209 A10 2.11847 -0.00023 0.00271 0.00369 0.00637 2.12485 A11 2.03240 0.00012 0.00005 0.00048 0.00051 2.03291 A12 2.01117 0.00013 -0.00025 -0.00037 -0.00065 2.01052 A13 1.98603 -0.00009 0.00130 0.00122 0.00252 1.98856 A14 1.89916 0.00010 -0.00147 -0.00320 -0.00467 1.89449 A15 1.90939 -0.00001 0.00156 0.00097 0.00253 1.91192 A16 1.88029 -0.00001 -0.00141 -0.00057 -0.00198 1.87831 A17 1.90178 0.00002 -0.00014 0.00093 0.00079 1.90257 A18 1.88452 -0.00001 0.00004 0.00061 0.00064 1.88516 A19 1.88303 -0.00002 0.00017 -0.00003 0.00014 1.88317 A20 2.00790 -0.00007 0.00092 0.00157 0.00250 2.01039 A21 1.88062 0.00004 -0.00045 -0.00106 -0.00151 1.87912 A22 1.93292 0.00010 -0.00330 -0.00211 -0.00540 1.92752 A23 1.87914 0.00002 0.00037 -0.00074 -0.00037 1.87877 A24 1.87573 -0.00006 0.00234 0.00224 0.00458 1.88032 A25 1.93921 0.00006 0.00078 0.00067 0.00145 1.94066 A26 1.86368 -0.00008 0.00027 0.00068 0.00095 1.86463 A27 1.88136 0.00001 0.00035 -0.00038 -0.00003 1.88133 A28 1.92830 0.00004 -0.00077 -0.00017 -0.00095 1.92736 A29 1.91722 -0.00003 -0.00055 -0.00026 -0.00081 1.91641 A30 1.93306 -0.00000 -0.00001 -0.00052 -0.00053 1.93253 A31 1.93940 -0.00003 -0.00056 -0.00143 -0.00198 1.93742 A32 1.96931 0.00004 0.00222 0.00210 0.00431 1.97362 A33 1.89704 0.00002 -0.00133 0.00047 -0.00086 1.89618 A34 1.97018 -0.00000 0.00123 -0.00143 -0.00021 1.96996 A35 1.81088 0.00001 -0.00025 0.00096 0.00071 1.81159 A36 1.86719 -0.00004 -0.00172 -0.00066 -0.00238 1.86481 A37 2.02483 -0.00002 -0.00104 -0.00099 -0.00202 2.02281 A38 1.94017 0.00002 0.00134 0.00222 0.00356 1.94374 A39 1.89346 0.00001 0.00000 -0.00045 -0.00045 1.89301 A40 1.91198 -0.00003 -0.00024 -0.00148 -0.00172 1.91026 A41 1.88481 -0.00002 -0.00023 -0.00036 -0.00059 1.88422 A42 1.91179 0.00001 0.00029 0.00046 0.00075 1.91254 A43 1.92141 0.00001 -0.00121 -0.00038 -0.00159 1.91982 A44 1.86872 0.00001 -0.00151 -0.00031 -0.00182 1.86690 A45 1.87835 0.00001 0.00029 -0.00083 -0.00054 1.87781 A46 1.96964 -0.00005 -0.00101 -0.00065 -0.00166 1.96798 A47 1.91200 0.00007 -0.00081 0.00157 0.00076 1.91276 A48 1.90048 -0.00000 0.00395 -0.00202 0.00193 1.90241 A49 1.90878 -0.00002 -0.00120 0.00132 0.00011 1.90890 A50 1.89396 -0.00000 -0.00120 0.00065 -0.00056 1.89341 A51 2.12253 -0.00002 -0.00382 -0.00007 -0.00389 2.11864 A52 2.01609 -0.00013 -0.00646 -0.00024 -0.00669 2.00940 A53 1.78167 -0.00005 0.00201 -0.00296 -0.00094 1.78073 A54 1.81002 0.00013 0.00551 0.00273 0.00823 1.81825 A55 2.01953 0.00017 0.00720 0.00189 0.00907 2.02860 A56 2.00021 0.00004 0.00223 -0.00228 -0.00003 2.00018 A57 1.80637 -0.00018 -0.01101 0.00101 -0.00999 1.79637 A58 1.91636 0.00005 0.00309 0.00115 0.00425 1.92061 A59 1.90523 0.00004 0.00103 -0.00173 -0.00069 1.90453 A60 1.89544 0.00005 -0.00022 -0.00006 -0.00029 1.89515 A61 1.89406 -0.00007 -0.00056 0.00109 0.00052 1.89459 D1 1.07730 0.00001 0.01160 0.01703 0.02863 1.10593 D2 -2.07411 0.00002 0.01114 0.01916 0.03030 -2.04381 D3 -0.95808 0.00002 0.01107 0.01694 0.02801 -0.93007 D4 2.17369 0.00002 0.01061 0.01907 0.02969 2.20338 D5 -3.08293 0.00005 0.01208 0.01645 0.02853 -3.05439 D6 0.04885 0.00005 0.01162 0.01859 0.03021 0.07906 D7 2.88395 0.00010 0.00240 -0.00047 0.00194 2.88589 D8 0.27578 0.00001 -0.00262 -0.00800 -0.01064 0.26515 D9 -0.26764 0.00011 0.00194 0.00170 0.00365 -0.26399 D10 -2.87580 0.00002 -0.00308 -0.00584 -0.00893 -2.88473 D11 1.41852 -0.00007 -0.00696 -0.00769 -0.01464 1.40388 D12 -2.76813 -0.00006 -0.00893 -0.00989 -0.01882 -2.78695 D13 -0.71299 -0.00002 -0.00886 -0.01046 -0.01931 -0.73230 D14 -2.25047 0.00002 -0.00190 -0.00002 -0.00192 -2.25238 D15 -0.15393 0.00003 -0.00387 -0.00222 -0.00610 -0.16003 D16 1.90121 0.00007 -0.00379 -0.00279 -0.00659 1.89462 D17 3.13959 0.00006 -0.00259 -0.00625 -0.00885 3.13074 D18 -0.97634 0.00012 -0.00613 -0.00793 -0.01405 -0.99040 D19 1.11521 0.00003 -0.00288 -0.00483 -0.00770 1.10751 D20 1.03244 -0.00001 -0.00057 -0.00258 -0.00315 1.02929 D21 -3.08349 0.00005 -0.00411 -0.00425 -0.00836 -3.09185 D22 -0.99194 -0.00004 -0.00086 -0.00115 -0.00201 -0.99395 D23 -1.00789 -0.00001 0.00023 -0.00348 -0.00325 -1.01114 D24 1.15936 0.00006 -0.00330 -0.00515 -0.00846 1.15091 D25 -3.03227 -0.00003 -0.00005 -0.00205 -0.00211 -3.03437 D26 3.07159 0.00003 -0.00014 0.00284 0.00270 3.07429 D27 1.00164 0.00003 -0.00066 0.00225 0.00159 1.00323 D28 -1.09627 0.00003 0.00094 0.00387 0.00481 -1.09146 D29 -1.05078 -0.00002 -0.00030 0.00201 0.00171 -1.04907 D30 -3.12073 -0.00002 -0.00082 0.00142 0.00059 -3.12014 D31 1.06455 -0.00002 0.00078 0.00303 0.00381 1.06836 D32 1.00076 -0.00001 -0.00120 0.00312 0.00192 1.00268 D33 -1.06919 -0.00000 -0.00172 0.00253 0.00081 -1.06839 D34 3.11609 -0.00000 -0.00012 0.00414 0.00402 3.12011 D35 -0.97423 -0.00002 -0.00098 -0.00142 -0.00240 -0.97663 D36 1.12967 0.00002 -0.00130 -0.00082 -0.00212 1.12755 D37 -3.07574 -0.00002 -0.00099 -0.00126 -0.00225 -3.07799 D38 3.09721 0.00002 -0.00002 -0.00195 -0.00197 3.09524 D39 -1.08207 0.00005 -0.00035 -0.00135 -0.00170 -1.08377 D40 0.99571 0.00001 -0.00003 -0.00179 -0.00183 0.99388 D41 1.05111 0.00002 -0.00123 -0.00305 -0.00428 1.04683 D42 -3.12817 0.00006 -0.00156 -0.00245 -0.00400 -3.13217 D43 -1.05039 0.00002 -0.00124 -0.00289 -0.00413 -1.05453 D44 -0.20449 -0.00009 0.02337 0.02326 0.04662 -0.15787 D45 1.93626 -0.00009 0.02165 0.02272 0.04436 1.98062 D46 -2.29874 -0.00005 0.02161 0.02199 0.04362 -2.25512 D47 0.89353 -0.00001 0.00073 0.00313 0.00386 0.89739 D48 -1.33954 -0.00001 -0.00227 0.00456 0.00228 -1.33726 D49 2.87561 -0.00000 -0.00061 0.00378 0.00317 2.87877 D50 -1.17175 0.00002 0.00041 0.00197 0.00238 -1.16938 D51 2.87835 0.00002 -0.00260 0.00340 0.00080 2.87915 D52 0.81032 0.00003 -0.00094 0.00262 0.00168 0.81200 D53 2.97369 0.00003 0.00131 0.00291 0.00422 2.97791 D54 0.74061 0.00002 -0.00170 0.00434 0.00264 0.74325 D55 -1.32742 0.00003 -0.00004 0.00356 0.00352 -1.32390 D56 2.92583 0.00001 0.01704 -0.00168 0.01536 2.94119 D57 -1.24649 0.00006 0.01770 -0.00054 0.01716 -1.22933 D58 0.88196 0.00005 0.01647 -0.00134 0.01513 0.89709 D59 -0.92311 0.00004 0.00015 -0.00158 -0.00144 -0.92455 D60 1.30950 0.00007 0.00369 -0.00110 0.00259 1.31209 D61 -2.95873 0.00003 0.00209 -0.00199 0.00009 -2.95863 D62 -3.08099 -0.00002 0.03572 -0.00258 0.03315 -3.04784 D63 1.10494 0.00001 0.03122 0.00090 0.03212 1.13706 D64 -1.00727 0.00000 0.03400 -0.00060 0.03340 -0.97387 D65 0.98534 -0.00001 0.03358 -0.00117 0.03240 1.01774 D66 -1.11192 0.00002 0.02907 0.00230 0.03138 -1.08054 D67 3.05906 0.00001 0.03185 0.00080 0.03266 3.09171 D68 -0.99561 0.00000 0.03426 -0.00120 0.03307 -0.96255 D69 -3.09287 0.00003 0.02976 0.00228 0.03204 -3.06083 D70 1.07810 0.00002 0.03254 0.00078 0.03332 1.11142 D71 1.01869 -0.00001 0.00068 0.00029 0.00097 1.01966 D72 3.09384 0.00000 0.00133 0.00081 0.00214 3.09598 D73 -1.09675 0.00001 -0.00009 0.00040 0.00030 -1.09644 D74 3.03466 -0.00001 -0.01944 -0.00126 -0.02071 3.01395 D75 0.93003 -0.00003 -0.02093 -0.00346 -0.02439 0.90565 D76 -1.15650 -0.00004 -0.02044 -0.00358 -0.02402 -1.18051 D77 3.13021 0.00008 0.02209 -0.01026 0.01183 -3.14115 D78 -1.01251 0.00002 0.02339 -0.01276 0.01063 -1.00188 D79 1.05443 0.00001 0.02356 -0.01240 0.01116 1.06559 D80 3.12098 0.00007 0.01329 0.00571 0.01900 3.13999 D81 0.91447 -0.00003 0.00668 0.00568 0.01235 0.92682 D82 -0.95880 0.00014 0.01618 0.00473 0.02091 -0.93789 D83 2.51926 0.00013 -0.00981 0.03407 0.02424 2.54350 D84 0.31499 0.00022 -0.00756 0.03543 0.02785 0.34283 D85 -1.88784 0.00020 -0.00663 0.03635 0.02976 -1.85808 D86 -2.20085 0.00031 0.06252 0.02559 0.08810 -2.11276 D87 0.01257 0.00027 0.05989 0.02587 0.08575 0.09832 D88 2.22763 0.00038 0.06216 0.02757 0.08977 2.31740 Item Value Threshold Converged? Maximum Force 0.000484 0.002500 YES RMS Force 0.000100 0.001667 YES Maximum Displacement 0.168118 0.010000 NO RMS Displacement 0.029220 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516099 0.000000 3 O 2.397863 1.232972 0.000000 4 N 2.445975 1.363941 2.280176 0.000000 5 C 3.814509 2.472634 2.825716 1.466084 0.000000 6 C 4.689223 3.269864 3.266306 2.524324 1.544489 7 C 6.085870 4.619861 4.467812 3.836824 2.496720 8 C 6.706410 5.357572 5.487869 4.282678 2.916818 9 O 6.067885 4.855047 5.189996 3.693106 2.435040 10 C 4.790580 3.709879 4.289810 2.435995 1.534211 11 O 4.682655 3.904758 4.646406 2.771369 2.381182 12 C 7.349186 6.117013 6.395380 4.934614 3.817821 13 O 8.258477 7.120195 7.514997 5.845915 4.768869 14 P 9.336107 8.313033 8.801088 7.006750 6.103998 15 O 10.344756 9.382970 9.928729 8.043459 7.149715 16 O 8.595288 7.743887 8.373316 6.443925 5.840882 17 O 10.125774 9.003811 9.335462 7.788240 6.815146 18 O 6.227793 4.724955 4.315313 4.211752 2.862920 19 O 4.572409 3.167783 2.733182 3.004359 2.488793 20 H 1.094911 2.137237 2.736323 3.135715 4.355964 21 H 1.093731 2.135519 2.674304 3.188525 4.523007 22 H 1.094077 2.197156 3.308467 2.567997 4.017687 23 H 2.542078 2.028677 3.142232 1.012079 2.106415 24 H 4.045195 2.670833 2.707696 2.103223 1.095309 25 H 4.928514 3.690862 3.923290 2.786329 2.153579 26 H 6.812362 5.356508 5.108976 4.654909 3.446576 27 H 7.619060 6.239697 6.264379 5.229734 3.805117 28 H 4.994637 4.059154 4.776399 2.700987 2.170070 29 H 5.574904 4.860373 5.613183 3.686215 3.219734 30 H 6.750321 5.636650 6.052501 4.423543 3.570790 31 H 8.037914 6.749337 6.886672 5.671321 4.538417 32 H 9.168041 8.426862 9.135341 7.118318 6.623464 33 H 11.049380 9.916119 10.232890 8.691447 7.676263 34 H 7.191373 5.689923 5.239881 5.162991 3.780456 35 H 3.911182 2.495449 1.823566 2.685861 2.423795 6 7 8 9 10 6 C 0.000000 7 C 1.543629 0.000000 8 C 2.549240 1.546088 0.000000 9 O 2.881003 2.452439 1.428514 0.000000 10 C 2.484700 2.871983 2.408277 1.412827 0.000000 11 O 3.716151 4.136206 3.595873 2.274148 1.398905 12 C 3.229134 2.566587 1.530337 2.466140 3.107751 13 O 4.507190 3.798331 2.399615 2.842615 3.671001 14 P 5.771310 5.206286 3.933588 4.357890 4.971820 15 O 7.015430 6.390477 4.976085 5.157337 5.852589 16 O 5.542020 5.412074 4.363086 4.636483 4.782993 17 O 6.125168 5.411797 4.421278 5.263351 5.949329 18 O 2.380835 1.419867 2.436989 2.946853 3.468434 19 O 1.401998 2.420717 3.782391 4.207032 3.773890 20 H 5.381168 6.660713 7.265383 6.513562 5.306939 21 H 5.118236 6.583320 7.353878 6.872588 5.612797 22 H 4.985785 6.387647 6.791813 6.051545 4.681105 23 H 3.290703 4.504483 4.648360 3.844113 2.451950 24 H 2.164991 2.694189 3.216594 2.653725 2.143063 25 H 1.103612 2.152568 2.757957 3.176887 2.657070 26 H 2.152553 1.100951 2.180777 3.389349 3.840483 27 H 3.472765 2.162080 1.095876 1.997059 3.275665 28 H 2.719237 3.265034 2.703934 2.066091 1.106656 29 H 4.396924 4.602744 3.746139 2.369501 1.922162 30 H 3.007111 2.895551 2.198042 2.791295 2.910645 31 H 3.623142 2.776288 2.160499 3.395618 4.077046 32 H 6.424483 6.355697 5.269691 5.417023 5.496808 33 H 7.011977 6.195127 5.151074 5.970145 6.758585 34 H 3.227964 1.957487 2.682680 3.386479 4.184591 35 H 1.950392 3.017821 4.318304 4.478312 3.906752 11 12 13 14 15 11 O 0.000000 12 C 4.328929 0.000000 13 O 4.575134 1.442793 0.000000 14 P 5.792099 2.653865 1.599282 0.000000 15 O 6.415208 3.930004 2.594613 1.473868 0.000000 16 O 5.596186 2.985048 2.502136 1.619683 2.627897 17 O 6.979954 3.042123 2.542605 1.623371 2.607640 18 O 4.433915 3.787970 4.813441 6.329480 7.373112 19 O 4.858296 4.445282 5.801910 7.014018 8.315961 20 H 4.983148 8.057864 8.908798 10.065001 11.003162 21 H 5.664305 7.913995 8.923680 9.945827 11.035150 22 H 4.442881 7.278562 8.062842 9.018004 9.957115 23 H 2.408511 5.157519 5.872051 6.921690 7.847254 24 H 2.622573 4.425545 5.305399 6.763258 7.724557 25 H 3.957176 2.875750 4.176491 5.213657 6.534402 26 H 5.165515 2.693110 4.023229 5.251453 6.530699 27 H 4.261137 2.124828 2.561148 4.099360 4.954624 28 H 2.059242 2.816596 3.357490 4.399271 5.360952 29 H 0.971806 4.316267 4.247445 5.361996 5.793835 30 H 4.150321 1.093227 2.074571 2.887504 4.237658 31 H 5.357108 1.095912 2.081255 2.921010 4.261932 32 H 6.158504 3.933924 3.294486 2.154054 2.662138 33 H 7.726319 3.876254 3.186081 2.146418 2.591835 34 H 5.128150 3.979540 4.884288 6.383082 7.360775 35 H 4.763556 5.158569 6.439131 7.720599 8.960246 16 17 18 19 20 16 O 0.000000 17 O 2.536714 0.000000 18 O 6.690830 6.571818 0.000000 19 O 6.734322 7.177419 2.806596 0.000000 20 H 9.417347 10.915076 6.596013 5.250899 0.000000 21 H 9.124833 10.618593 6.767433 4.746729 1.763542 22 H 8.163324 9.913686 6.696388 5.111851 1.781862 23 H 6.253085 7.869382 4.962897 3.950623 3.194848 24 H 6.695351 7.464523 2.476639 2.801850 4.336008 25 H 4.752395 5.536714 3.324553 2.031293 5.768836 26 H 5.486462 5.121693 2.081957 2.633938 7.459251 27 H 4.889988 4.477965 2.582465 4.565762 8.094099 28 H 3.917718 5.403804 4.191831 4.022997 5.673852 29 H 5.264445 6.688274 4.964703 5.639954 5.866346 30 H 2.583281 3.379821 4.240493 4.212485 7.549511 31 H 3.383126 2.682419 3.993338 4.610023 8.781403 32 H 0.969600 3.083755 7.618594 7.618081 9.988619 33 H 3.255999 0.969743 7.269980 8.063206 11.816299 34 H 6.955392 6.492657 0.968934 3.618293 7.533414 35 H 7.428114 8.008597 3.040169 0.981314 4.469764 21 22 23 24 25 21 H 0.000000 22 H 1.782035 0.000000 23 H 3.405758 2.240023 0.000000 24 H 4.804922 4.427189 2.761962 0.000000 25 H 5.282887 5.038950 3.346984 3.056806 0.000000 26 H 7.179205 7.137804 5.355852 3.715711 2.453748 27 H 8.294836 7.748571 5.602317 3.862056 3.795665 28 H 5.721303 4.715063 2.538287 3.061228 2.417637 29 H 6.559430 5.234843 3.234655 3.469115 4.528380 30 H 7.259296 6.590181 4.566354 4.399190 2.330280 31 H 8.504487 8.044488 6.009389 5.099331 3.255584 32 H 9.702120 8.643489 6.821052 7.492435 5.609898 33 H 11.564271 10.831590 8.758353 8.271099 6.472555 34 H 7.727218 7.658022 5.880202 3.376775 4.063252 35 H 4.102749 4.597376 3.694653 2.487438 2.722293 26 27 28 29 30 26 H 0.000000 27 H 2.602994 0.000000 28 H 4.028925 3.687147 0.000000 29 H 5.590305 4.284296 2.336104 0.000000 30 H 3.052582 3.062809 2.279125 4.216159 0.000000 31 H 2.454109 2.472622 3.804365 5.392537 1.776473 32 H 6.454054 5.767724 4.593036 5.739317 3.516846 33 H 5.888058 5.046453 6.261061 7.362514 4.310270 34 H 2.282739 2.435064 4.881735 5.539579 4.630777 35 H 3.435835 5.068140 4.313777 5.635384 4.926871 31 32 33 34 35 31 H 0.000000 32 H 4.333732 0.000000 33 H 3.490497 3.611022 0.000000 34 H 4.018927 7.890367 7.095704 0.000000 35 H 5.439072 8.284619 8.891345 3.919307 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.170700 -1.980039 -0.772840 2 6 0 4.276235 -0.792820 -0.474513 3 8 0 4.733593 0.350793 -0.418002 4 7 0 2.953769 -1.068376 -0.286136 5 6 0 2.039599 -0.090440 0.311642 6 6 0 1.540152 0.986220 -0.676690 7 6 0 0.583120 1.925111 0.088401 8 6 0 -0.572981 1.133222 0.741649 9 8 0 -0.072797 0.041742 1.515690 10 6 0 0.809978 -0.835564 0.847017 11 8 0 1.240688 -1.797695 1.766651 12 6 0 -1.649811 0.708349 -0.259277 13 8 0 -2.722342 0.096992 0.487431 14 15 0 -4.027308 -0.470724 -0.242270 15 8 0 -5.034748 -1.068161 0.652392 16 8 0 -3.388449 -1.454505 -1.359145 17 8 0 -4.565086 0.780643 -1.125564 18 8 0 1.357413 2.581374 1.081281 19 8 0 2.547364 1.725907 -1.312288 20 1 0 5.904232 -2.080870 0.033754 21 1 0 5.724403 -1.780044 -1.694611 22 1 0 4.627266 -2.923589 -0.879600 23 1 0 2.713558 -2.038041 -0.123802 24 1 0 2.531767 0.402181 1.157099 25 1 0 0.953132 0.475746 -1.459495 26 1 0 0.177060 2.651602 -0.632306 27 1 0 -1.063191 1.775589 1.481921 28 1 0 0.281030 -1.324902 0.007106 29 1 0 0.444333 -2.173967 2.177314 30 1 0 -1.280285 -0.005248 -1.000475 31 1 0 -2.030534 1.590693 -0.786101 32 1 0 -3.965621 -2.221574 -1.495533 33 1 0 -5.469639 0.997515 -0.851424 34 1 0 0.831781 3.304603 1.454756 35 1 0 3.406901 1.508840 -0.891508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6774032 0.1544353 0.1439345 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1799.7495575575 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65490380 A.U. after 11 cycles Convg = 0.8141D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001554028 RMS 0.000247369 Step number 27 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.86D+00 RLast= 2.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00025 0.00161 0.00243 0.00322 0.00592 Eigenvalues --- 0.00840 0.01140 0.01231 0.01360 0.01507 Eigenvalues --- 0.01951 0.02016 0.02789 0.02954 0.03010 Eigenvalues --- 0.03134 0.03871 0.04477 0.04579 0.04848 Eigenvalues --- 0.04998 0.05261 0.05324 0.05596 0.05681 Eigenvalues --- 0.06031 0.06156 0.06454 0.06727 0.06959 Eigenvalues --- 0.07122 0.07291 0.07419 0.08048 0.09215 Eigenvalues --- 0.10762 0.11686 0.12489 0.13668 0.14220 Eigenvalues --- 0.14395 0.14563 0.14869 0.15236 0.15961 Eigenvalues --- 0.15974 0.16010 0.16040 0.16122 0.16224 Eigenvalues --- 0.16389 0.16856 0.17278 0.18401 0.19369 Eigenvalues --- 0.19874 0.20403 0.21119 0.21658 0.21996 Eigenvalues --- 0.23562 0.25059 0.25320 0.26157 0.26329 Eigenvalues --- 0.27071 0.27454 0.27951 0.34179 0.34234 Eigenvalues --- 0.34257 0.34320 0.34336 0.34430 0.34466 Eigenvalues --- 0.34540 0.34642 0.34689 0.37721 0.38249 Eigenvalues --- 0.38551 0.39793 0.41342 0.42128 0.43821 Eigenvalues --- 0.46015 0.50071 0.50955 0.51345 0.54613 Eigenvalues --- 0.61484 0.62300 0.70791 0.76905 0.79927 Eigenvalues --- 0.92798 0.98663 0.99371 1.371931000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.05847 1.06887 0.42341 -2.56837 1.04638 DIIS coeff's: -0.02876 Cosine: 0.877 > 0.500 Length: 1.068 GDIIS step was calculated using 6 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.03231272 RMS(Int)= 0.00083499 Iteration 2 RMS(Cart)= 0.00096679 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000872 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86501 0.00082 -0.00198 -0.00015 -0.00212 2.86289 R2 2.06908 -0.00001 0.00027 0.00021 0.00048 2.06956 R3 2.06685 -0.00002 -0.00020 -0.00023 -0.00042 2.06643 R4 2.06751 -0.00000 0.00003 0.00003 0.00006 2.06757 R5 2.32998 -0.00060 0.00073 0.00019 0.00092 2.33090 R6 2.57747 0.00024 -0.00058 -0.00052 -0.00110 2.57638 R7 2.77050 -0.00003 0.00064 0.00038 0.00103 2.77153 R8 1.91255 0.00013 0.00013 0.00003 0.00016 1.91271 R9 2.91866 -0.00020 0.00034 0.00008 0.00042 2.91908 R10 2.89924 -0.00014 0.00102 0.00069 0.00171 2.90095 R11 2.06983 -0.00001 0.00010 -0.00006 0.00003 2.06987 R12 2.91704 0.00017 -0.00021 -0.00027 -0.00048 2.91656 R13 2.64939 -0.00032 0.00052 -0.00042 0.00010 2.64949 R14 2.08552 -0.00011 0.00062 0.00044 0.00107 2.08659 R15 2.92168 -0.00008 0.00007 -0.00027 -0.00020 2.92149 R16 2.68316 0.00009 -0.00026 0.00006 -0.00020 2.68296 R17 2.08050 0.00001 0.00004 -0.00006 -0.00002 2.08048 R18 2.69950 -0.00010 0.00059 0.00006 0.00065 2.70015 R19 2.89192 -0.00008 0.00038 -0.00024 0.00014 2.89206 R20 2.07091 0.00006 -0.00019 0.00001 -0.00019 2.07072 R21 2.66986 -0.00006 -0.00124 -0.00049 -0.00173 2.66813 R22 2.64355 -0.00054 0.00167 0.00020 0.00187 2.64541 R23 2.09128 0.00016 -0.00051 -0.00002 -0.00053 2.09075 R24 1.83645 -0.00002 0.00008 -0.00000 0.00007 1.83652 R25 2.72648 0.00045 -0.00062 -0.00001 -0.00063 2.72585 R26 2.06590 0.00009 -0.00021 0.00007 -0.00014 2.06576 R27 2.07097 -0.00001 0.00006 0.00003 0.00009 2.07106 R28 3.02221 -0.00124 0.00195 0.00019 0.00214 3.02434 R29 2.78521 0.00088 -0.00097 -0.00019 -0.00116 2.78405 R30 3.06076 0.00000 -0.00123 -0.00114 -0.00238 3.05838 R31 3.06773 0.00020 0.00070 0.00078 0.00148 3.06921 R32 1.83228 0.00143 -0.00164 -0.00021 -0.00185 1.83043 R33 1.83255 0.00155 -0.00173 -0.00006 -0.00179 1.83076 R34 1.83102 0.00001 -0.00008 -0.00000 -0.00009 1.83093 R35 1.85441 -0.00043 0.00111 0.00033 0.00144 1.85586 A1 1.89907 -0.00010 0.00101 0.00001 0.00102 1.90009 A2 1.89792 0.00003 -0.00026 0.00014 -0.00013 1.89780 A3 1.98394 -0.00001 -0.00006 -0.00021 -0.00027 1.98367 A4 1.87395 0.00001 -0.00005 0.00017 0.00011 1.87406 A5 1.90205 0.00004 -0.00080 -0.00066 -0.00146 1.90059 A6 1.90384 0.00003 0.00017 0.00058 0.00075 1.90458 A7 2.11355 0.00019 -0.00052 -0.00050 -0.00102 2.11253 A8 2.02752 -0.00024 0.00076 -0.00028 0.00048 2.02800 A9 2.14209 0.00006 -0.00023 0.00079 0.00056 2.14265 A10 2.12485 -0.00048 0.00235 0.00359 0.00597 2.13082 A11 2.03291 0.00020 -0.00228 0.00024 -0.00200 2.03092 A12 2.01052 0.00023 -0.00400 -0.00008 -0.00404 2.00648 A13 1.98856 -0.00012 0.00147 0.00091 0.00235 1.99091 A14 1.89449 0.00004 -0.00369 -0.00220 -0.00588 1.88862 A15 1.91192 -0.00002 0.00197 0.00043 0.00239 1.91432 A16 1.87831 0.00011 -0.00144 -0.00043 -0.00186 1.87645 A17 1.90257 -0.00002 0.00070 0.00068 0.00137 1.90394 A18 1.88516 0.00002 0.00090 0.00057 0.00148 1.88664 A19 1.88317 -0.00009 0.00038 0.00006 0.00045 1.88362 A20 2.01039 -0.00012 0.00221 0.00080 0.00299 2.01338 A21 1.87912 0.00005 -0.00189 -0.00070 -0.00260 1.87651 A22 1.92752 0.00023 -0.00454 -0.00224 -0.00677 1.92075 A23 1.87877 0.00004 -0.00001 -0.00014 -0.00015 1.87862 A24 1.88032 -0.00012 0.00379 0.00221 0.00599 1.88631 A25 1.94066 -0.00001 0.00141 0.00023 0.00164 1.94230 A26 1.86463 -0.00014 0.00080 0.00036 0.00117 1.86579 A27 1.88133 0.00002 -0.00062 -0.00042 -0.00105 1.88028 A28 1.92736 0.00007 -0.00169 -0.00038 -0.00208 1.92528 A29 1.91641 0.00003 0.00012 0.00002 0.00014 1.91656 A30 1.93253 0.00003 0.00003 0.00021 0.00024 1.93277 A31 1.93742 0.00002 -0.00114 -0.00100 -0.00214 1.93527 A32 1.97362 -0.00013 0.00163 0.00096 0.00259 1.97621 A33 1.89618 0.00008 -0.00097 0.00002 -0.00095 1.89524 A34 1.96996 0.00005 0.00149 -0.00055 0.00094 1.97090 A35 1.81159 -0.00006 -0.00042 0.00041 -0.00002 1.81157 A36 1.86481 0.00006 -0.00087 0.00018 -0.00069 1.86413 A37 2.02281 0.00006 -0.00130 -0.00075 -0.00203 2.02078 A38 1.94374 -0.00001 0.00121 0.00142 0.00263 1.94637 A39 1.89301 0.00001 -0.00043 -0.00027 -0.00071 1.89231 A40 1.91026 -0.00010 -0.00069 -0.00097 -0.00166 1.90860 A41 1.88422 0.00001 0.00016 -0.00027 -0.00010 1.88412 A42 1.91254 0.00001 0.00067 0.00018 0.00085 1.91339 A43 1.91982 0.00009 -0.00094 -0.00010 -0.00104 1.91878 A44 1.86690 0.00009 -0.00070 -0.00051 -0.00122 1.86568 A45 1.87781 0.00002 0.00016 -0.00026 -0.00010 1.87771 A46 1.96798 0.00000 0.00096 0.00008 0.00104 1.96902 A47 1.91276 0.00010 -0.00179 0.00033 -0.00147 1.91129 A48 1.90241 -0.00009 0.00028 -0.00069 -0.00042 1.90200 A49 1.90890 -0.00000 0.00088 0.00046 0.00134 1.91024 A50 1.89341 -0.00002 -0.00044 0.00010 -0.00034 1.89307 A51 2.11864 0.00045 -0.00210 -0.00004 -0.00213 2.11651 A52 2.00940 0.00025 -0.00116 -0.00002 -0.00117 2.00823 A53 1.78073 -0.00026 -0.00233 -0.00317 -0.00549 1.77524 A54 1.81825 -0.00017 0.00267 0.00248 0.00514 1.82339 A55 2.02860 -0.00021 0.00455 0.00249 0.00704 2.03564 A56 2.00018 -0.00007 -0.00178 -0.00221 -0.00397 1.99621 A57 1.79637 0.00047 -0.00220 0.00044 -0.00175 1.79463 A58 1.92061 0.00005 0.00409 0.00236 0.00645 1.92706 A59 1.90453 0.00011 -0.00051 -0.00082 -0.00133 1.90321 A60 1.89515 0.00001 -0.00035 -0.00017 -0.00053 1.89462 A61 1.89459 0.00001 0.00095 -0.00048 0.00047 1.89506 D1 1.10593 0.00000 0.02237 0.01973 0.04211 1.14803 D2 -2.04381 0.00004 0.02365 0.02107 0.04472 -1.99909 D3 -0.93007 0.00002 0.02202 0.01946 0.04148 -0.88859 D4 2.20338 0.00006 0.02330 0.02079 0.04409 2.24747 D5 -3.05439 -0.00002 0.02204 0.01876 0.04079 -3.01360 D6 0.07906 0.00002 0.02331 0.02010 0.04341 0.12247 D7 2.88589 -0.00001 -0.00767 -0.00031 -0.00797 2.87791 D8 0.26515 0.00001 0.00156 -0.00808 -0.00652 0.25862 D9 -0.26399 0.00003 -0.00637 0.00105 -0.00532 -0.26931 D10 -2.88473 0.00005 0.00286 -0.00673 -0.00387 -2.88860 D11 1.40388 -0.00005 -0.00740 -0.00482 -0.01220 1.39168 D12 -2.78695 0.00004 -0.01087 -0.00633 -0.01719 -2.80414 D13 -0.73230 0.00008 -0.01079 -0.00667 -0.01746 -0.74976 D14 -2.25238 -0.00007 -0.01606 0.00294 -0.01312 -2.26551 D15 -0.16003 0.00002 -0.01954 0.00143 -0.01811 -0.17814 D16 1.89462 0.00006 -0.01945 0.00109 -0.01838 1.87624 D17 3.13074 0.00007 -0.00673 -0.00422 -0.01095 3.11979 D18 -0.99040 0.00023 -0.01081 -0.00655 -0.01736 -1.00776 D19 1.10751 0.00004 -0.00594 -0.00373 -0.00968 1.09783 D20 1.02929 0.00002 -0.00200 -0.00172 -0.00371 1.02557 D21 -3.09185 0.00017 -0.00608 -0.00404 -0.01013 -3.10198 D22 -0.99395 -0.00001 -0.00121 -0.00122 -0.00244 -0.99639 D23 -1.01114 -0.00006 -0.00265 -0.00252 -0.00517 -1.01631 D24 1.15091 0.00010 -0.00674 -0.00484 -0.01158 1.13933 D25 -3.03437 -0.00009 -0.00187 -0.00202 -0.00389 -3.03826 D26 3.07429 0.00006 0.00018 0.00203 0.00220 3.07649 D27 1.00323 0.00005 -0.00047 0.00168 0.00121 1.00443 D28 -1.09146 -0.00000 0.00134 0.00253 0.00387 -1.08760 D29 -1.04907 0.00001 -0.00117 0.00155 0.00038 -1.04869 D30 -3.12014 -0.00000 -0.00182 0.00120 -0.00062 -3.12075 D31 1.06836 -0.00006 -0.00001 0.00205 0.00204 1.07040 D32 1.00268 0.00005 -0.00063 0.00242 0.00178 1.00446 D33 -1.06839 0.00005 -0.00128 0.00207 0.00079 -1.06760 D34 3.12011 -0.00001 0.00053 0.00292 0.00345 3.12355 D35 -0.97663 0.00002 0.00081 -0.00130 -0.00049 -0.97711 D36 1.12755 0.00001 0.00007 -0.00141 -0.00133 1.12622 D37 -3.07799 -0.00002 0.00021 -0.00119 -0.00098 -3.07897 D38 3.09524 0.00007 0.00084 -0.00083 0.00000 3.09525 D39 -1.08377 0.00007 0.00010 -0.00094 -0.00084 -1.08461 D40 0.99388 0.00004 0.00024 -0.00072 -0.00049 0.99339 D41 1.04683 0.00006 -0.00121 -0.00216 -0.00338 1.04346 D42 -3.13217 0.00005 -0.00195 -0.00227 -0.00422 -3.13639 D43 -1.05453 0.00002 -0.00181 -0.00206 -0.00387 -1.05839 D44 -0.15787 -0.00016 0.03708 0.02088 0.05797 -0.09990 D45 1.98062 -0.00018 0.03562 0.01977 0.05540 2.03602 D46 -2.25512 -0.00007 0.03534 0.01965 0.05496 -2.20015 D47 0.89739 -0.00004 0.00004 0.00259 0.00264 0.90003 D48 -1.33726 -0.00001 -0.00236 0.00339 0.00104 -1.33623 D49 2.87877 -0.00006 -0.00163 0.00256 0.00094 2.87971 D50 -1.16938 0.00009 -0.00076 0.00225 0.00148 -1.16789 D51 2.87915 0.00012 -0.00317 0.00305 -0.00012 2.87903 D52 0.81200 0.00007 -0.00243 0.00221 -0.00022 0.81178 D53 2.97791 -0.00001 0.00024 0.00223 0.00246 2.98037 D54 0.74325 0.00002 -0.00217 0.00303 0.00086 0.74411 D55 -1.32390 -0.00003 -0.00143 0.00219 0.00076 -1.32314 D56 2.94119 0.00003 -0.00945 -0.00148 -0.01092 2.93027 D57 -1.22933 -0.00003 -0.00821 -0.00120 -0.00941 -1.23875 D58 0.89709 0.00007 -0.00918 -0.00129 -0.01047 0.88661 D59 -0.92455 0.00007 -0.00125 -0.00152 -0.00277 -0.92731 D60 1.31209 -0.00005 0.00123 -0.00150 -0.00027 1.31181 D61 -2.95863 0.00001 0.00065 -0.00131 -0.00065 -2.95929 D62 -3.04784 -0.00014 0.00289 0.00012 0.00302 -3.04482 D63 1.13706 -0.00004 0.00186 0.00111 0.00297 1.14003 D64 -0.97387 -0.00008 0.00304 0.00070 0.00375 -0.97012 D65 1.01774 -0.00010 0.00183 0.00115 0.00298 1.02072 D66 -1.08054 0.00000 0.00079 0.00214 0.00293 -1.07762 D67 3.09171 -0.00004 0.00197 0.00173 0.00370 3.09541 D68 -0.96255 -0.00008 0.00208 0.00084 0.00292 -0.95963 D69 -3.06083 0.00002 0.00104 0.00183 0.00287 -3.05796 D70 1.11142 -0.00002 0.00223 0.00142 0.00365 1.11507 D71 1.01966 -0.00012 0.00314 0.00021 0.00335 1.02300 D72 3.09598 -0.00011 0.00342 0.00055 0.00396 3.09995 D73 -1.09644 0.00000 0.00277 0.00037 0.00314 -1.09331 D74 3.01395 0.00008 -0.00414 -0.00134 -0.00549 3.00847 D75 0.90565 0.00008 -0.00544 -0.00274 -0.00818 0.89746 D76 -1.18051 0.00002 -0.00580 -0.00275 -0.00855 -1.18906 D77 -3.14115 0.00008 -0.02607 -0.01665 -0.04271 3.09932 D78 -1.00188 0.00004 -0.02464 -0.01712 -0.04176 -1.04365 D79 1.06559 -0.00004 -0.02450 -0.01715 -0.04164 1.02395 D80 3.13999 -0.00010 0.00262 0.00530 0.00792 -3.13528 D81 0.92682 0.00020 -0.00068 0.00452 0.00383 0.93065 D82 -0.93789 -0.00016 0.00163 0.00435 0.00599 -0.93190 D83 2.54350 0.00030 0.04789 0.04573 0.09359 2.63709 D84 0.34283 0.00031 0.04830 0.04663 0.09493 0.43776 D85 -1.85808 0.00017 0.04932 0.04753 0.09688 -1.76120 D86 -2.11276 0.00024 0.02151 0.02366 0.04517 -2.06759 D87 0.09832 0.00038 0.02090 0.02407 0.04496 0.14328 D88 2.31740 0.00042 0.02389 0.02615 0.05006 2.36746 Item Value Threshold Converged? Maximum Force 0.001554 0.002500 YES RMS Force 0.000247 0.001667 YES Maximum Displacement 0.227990 0.010000 NO RMS Displacement 0.032227 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514975 0.000000 3 O 2.396584 1.233461 0.000000 4 N 2.444880 1.363360 2.280430 0.000000 5 C 3.815280 2.476710 2.833917 1.466628 0.000000 6 C 4.692582 3.271136 3.264907 2.526888 1.544711 7 C 6.091602 4.627398 4.481194 3.838581 2.497103 8 C 6.706885 5.363255 5.502753 4.281976 2.919372 9 O 6.066419 4.861471 5.208173 3.691221 2.437239 10 C 4.785393 3.710990 4.298890 2.432017 1.535115 11 O 4.675370 3.908075 4.661609 2.766295 2.382112 12 C 7.343208 6.115206 6.399043 4.931658 3.820852 13 O 8.252362 7.120490 7.522970 5.844081 4.773685 14 P 9.359227 8.336256 8.822994 7.033307 6.130226 15 O 10.367341 9.406987 9.953786 8.068758 7.174755 16 O 8.644482 7.788969 8.410329 6.497474 5.891409 17 O 10.149221 9.022062 9.346517 7.812123 6.832467 18 O 6.243692 4.744609 4.348214 4.217968 2.863653 19 O 4.592813 3.180276 2.731995 3.018819 2.491380 20 H 1.095166 2.137195 2.750971 3.119171 4.341599 21 H 1.093506 2.134278 2.659002 3.201063 4.535006 22 H 1.094108 2.195993 3.306089 2.568945 4.020893 23 H 2.538697 2.027008 3.141950 1.012163 2.104389 24 H 4.050978 2.684510 2.733607 2.105432 1.095327 25 H 4.922195 3.680579 3.907519 2.782812 2.152219 26 H 6.817163 5.360645 5.115033 4.656159 3.446424 27 H 7.622409 6.249256 6.286012 5.230045 3.807634 28 H 4.981167 4.049862 4.771483 2.692454 2.169428 29 H 5.567543 4.863392 5.628020 3.681681 3.220013 30 H 6.741237 5.630812 6.049442 4.420206 3.575030 31 H 8.030672 6.744620 6.885532 5.666467 4.538514 32 H 9.266060 8.514631 9.207201 7.218406 6.716018 33 H 11.058810 9.916754 10.223353 8.697944 7.670085 34 H 7.208029 5.710052 5.273014 5.169993 3.783447 35 H 3.905922 2.487716 1.811601 2.679781 2.424247 6 7 8 9 10 6 C 0.000000 7 C 1.543375 0.000000 8 C 2.550376 1.545984 0.000000 9 O 2.881827 2.450824 1.428857 0.000000 10 C 2.483916 2.868490 2.406261 1.411914 0.000000 11 O 3.716340 4.134672 3.595614 2.274120 1.399893 12 C 3.232499 2.568755 1.530412 2.467252 3.106461 13 O 4.511148 3.799108 2.399321 2.845185 3.672971 14 P 5.787129 5.205525 3.933250 4.375702 5.001606 15 O 7.029652 6.388938 4.975245 5.173909 5.881181 16 O 5.571810 5.420389 4.372235 4.675276 4.840301 17 O 6.134446 5.397378 4.408073 5.267265 5.970422 18 O 2.381569 1.419761 2.435064 2.941787 3.463781 19 O 1.402050 2.414864 3.779417 4.205705 3.775194 20 H 5.375964 6.657526 7.252548 6.493997 5.282327 21 H 5.136647 6.602716 7.368721 6.883409 5.620889 22 H 4.985151 6.388779 6.788762 6.050985 4.678444 23 H 3.295125 4.503216 4.642809 3.834578 2.442984 24 H 2.166212 2.698429 3.223717 2.658823 2.144967 25 H 1.104176 2.152648 2.757933 3.176992 2.654740 26 H 2.151537 1.100942 2.180785 3.388518 3.837474 27 H 3.473038 2.161214 1.095777 1.997264 3.274065 28 H 2.717548 3.260720 2.700624 2.065696 1.106376 29 H 4.396018 4.597942 3.741997 2.365370 1.922231 30 H 3.014054 2.900420 2.198782 2.792152 2.909518 31 H 3.622641 2.776192 2.159527 3.395910 4.073927 32 H 6.473758 6.378592 5.303650 5.504328 5.608641 33 H 6.998960 6.150835 5.107551 5.944623 6.757686 34 H 3.227252 1.957009 2.684460 3.387511 4.184389 35 H 1.951311 3.035710 4.332852 4.489945 3.907834 11 12 13 14 15 11 O 0.000000 12 C 4.327710 0.000000 13 O 4.576777 1.442460 0.000000 14 P 5.827068 2.652996 1.600414 0.000000 15 O 6.450862 3.928326 2.594113 1.473254 0.000000 16 O 5.664685 2.977784 2.496462 1.618425 2.632016 17 O 7.004831 3.044802 2.549202 1.624156 2.604488 18 O 4.431250 3.788090 4.810742 6.322833 7.365129 19 O 4.861408 4.446532 5.803459 7.025009 8.325604 20 H 4.951089 8.038867 8.886399 10.071537 11.007316 21 H 5.666575 7.926435 8.935429 9.987550 11.075227 22 H 4.443432 7.265706 8.051572 9.039092 9.979427 23 H 2.391635 5.153111 5.867334 6.954149 7.877070 24 H 2.624140 4.432189 5.313068 6.787480 7.748191 25 H 3.955070 2.878318 4.180403 5.233746 6.552016 26 H 5.164204 2.696542 4.024767 5.243111 6.522376 27 H 4.261752 2.124303 2.558911 4.085444 4.941244 28 H 2.059144 2.813874 3.360066 4.437092 5.396522 29 H 0.971843 4.312550 4.246704 5.398161 5.831723 30 H 4.147683 1.093155 2.073929 2.902861 4.247569 31 H 5.354975 1.095960 2.081960 2.903145 4.248144 32 H 6.300074 3.936403 3.312750 2.156625 2.690710 33 H 7.729489 3.859652 3.173250 2.145545 2.588563 34 H 5.131276 3.981250 4.884072 6.369889 7.347464 35 H 4.765660 5.166037 6.447841 7.736546 8.976823 16 17 18 19 20 16 O 0.000000 17 O 2.534580 0.000000 18 O 6.699501 6.544277 0.000000 19 O 6.759882 7.179781 2.801122 0.000000 20 H 9.453061 10.921876 6.604031 5.267514 0.000000 21 H 9.191490 10.663713 6.792456 4.781609 1.763639 22 H 8.210722 9.936241 6.709463 5.126953 1.781165 23 H 6.320180 7.902670 4.961589 3.968170 3.165926 24 H 6.744372 7.474412 2.481282 2.801175 4.326846 25 H 4.782077 5.559344 3.325476 2.036102 5.754418 26 H 5.478651 5.100308 2.082026 2.625504 7.457941 27 H 4.885865 4.443342 2.578985 4.559951 8.084367 28 H 3.983036 5.439882 4.186972 4.025082 5.642409 29 H 5.335949 6.713694 4.956865 5.641336 5.833165 30 H 2.593716 3.409921 4.243658 4.220551 7.527618 31 H 3.347381 2.665466 3.992485 4.605955 8.764027 32 H 0.968622 3.040324 7.649079 7.655771 10.078687 33 H 3.268535 0.968794 7.204595 8.042800 11.805323 34 H 6.954417 6.452202 0.968888 3.607147 7.543483 35 H 7.453249 8.016195 3.074559 0.982077 4.469334 21 22 23 24 25 21 H 0.000000 22 H 1.782352 0.000000 23 H 3.420617 2.243901 0.000000 24 H 4.815791 4.437965 2.755837 0.000000 25 H 5.296001 5.025779 3.350089 3.056913 0.000000 26 H 7.199290 7.135658 5.356500 3.718863 2.454256 27 H 8.310880 7.748984 5.595878 3.869745 3.795271 28 H 5.725276 4.700491 2.530775 3.061612 2.413915 29 H 6.562384 5.235201 3.220483 3.469019 4.526539 30 H 7.270965 6.572472 4.563946 4.406020 2.336709 31 H 8.515884 8.028769 6.004501 5.103727 3.254411 32 H 9.809672 8.745315 6.945716 7.586755 5.651333 33 H 11.597323 10.844520 8.776712 8.251740 6.480394 34 H 7.751787 7.672002 5.880193 3.385002 4.062781 35 H 4.102507 4.586246 3.689135 2.500027 2.711518 26 27 28 29 30 26 H 0.000000 27 H 2.601895 0.000000 28 H 4.025092 3.684493 0.000000 29 H 5.586206 4.280018 2.338351 0.000000 30 H 3.059343 3.062727 2.275670 4.211829 0.000000 31 H 2.455224 2.472272 3.799599 5.388461 1.776235 32 H 6.444308 5.786987 4.709621 5.892909 3.534349 33 H 5.839173 4.973373 6.282973 7.367157 4.328969 34 H 2.279016 2.436386 4.880072 5.537602 4.634583 35 H 3.449882 5.087793 4.305864 5.637277 4.929793 31 32 33 34 35 31 H 0.000000 32 H 4.286586 0.000000 33 H 3.458043 3.591131 0.000000 34 H 4.018523 7.906467 7.013015 0.000000 35 H 5.444147 8.328730 8.876857 3.950965 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.183693 -1.970542 -0.776028 2 6 0 4.287551 -0.783231 -0.489026 3 8 0 4.741751 0.363080 -0.455858 4 7 0 2.969125 -1.060798 -0.280556 5 6 0 2.052782 -0.084938 0.318617 6 6 0 1.544612 0.990133 -0.667344 7 6 0 0.574606 1.915460 0.097421 8 6 0 -0.576327 1.110760 0.743857 9 8 0 -0.065638 0.024361 1.518819 10 6 0 0.826903 -0.841124 0.849636 11 8 0 1.264167 -1.803615 1.767304 12 6 0 -1.646643 0.675722 -0.259800 13 8 0 -2.715928 0.056468 0.484407 14 15 0 -4.039267 -0.470370 -0.245347 15 8 0 -5.046229 -1.071782 0.646174 16 8 0 -3.421695 -1.429254 -1.393583 17 8 0 -4.572416 0.808853 -1.092236 18 8 0 1.336168 2.576067 1.097093 19 8 0 2.542443 1.751134 -1.292608 20 1 0 5.898216 -2.081942 0.046429 21 1 0 5.759095 -1.765195 -1.682947 22 1 0 4.639233 -2.911132 -0.902232 23 1 0 2.736292 -2.029856 -0.103948 24 1 0 2.541515 0.408306 1.165724 25 1 0 0.965100 0.473590 -1.452553 26 1 0 0.164573 2.640170 -0.622816 27 1 0 -1.075298 1.747260 1.483196 28 1 0 0.305888 -1.332899 0.006565 29 1 0 0.469682 -2.183117 2.178704 30 1 0 -1.270009 -0.035583 -0.999515 31 1 0 -2.031646 1.555138 -0.788504 32 1 0 -4.043154 -2.139833 -1.610599 33 1 0 -5.453259 1.054771 -0.772544 34 1 0 0.803800 3.297929 1.463485 35 1 0 3.411059 1.507604 -0.904438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6781239 0.1536348 0.1433623 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1798.4707563994 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65495030 A.U. after 11 cycles Convg = 0.6416D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002570894 RMS 0.000396341 Step number 28 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.46D-01 RLast= 2.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00033 0.00144 0.00242 0.00312 0.00584 Eigenvalues --- 0.00832 0.01116 0.01229 0.01364 0.01504 Eigenvalues --- 0.01916 0.01952 0.02792 0.02958 0.03015 Eigenvalues --- 0.03145 0.03879 0.04480 0.04588 0.04847 Eigenvalues --- 0.04996 0.05261 0.05325 0.05599 0.05687 Eigenvalues --- 0.06026 0.06175 0.06450 0.06728 0.06961 Eigenvalues --- 0.07139 0.07296 0.07423 0.08044 0.09217 Eigenvalues --- 0.10781 0.11684 0.12497 0.13664 0.14245 Eigenvalues --- 0.14401 0.14574 0.14876 0.15230 0.15963 Eigenvalues --- 0.15975 0.16010 0.16044 0.16152 0.16221 Eigenvalues --- 0.16365 0.16847 0.17273 0.18438 0.19360 Eigenvalues --- 0.19895 0.20405 0.21086 0.21704 0.21992 Eigenvalues --- 0.23581 0.25058 0.25310 0.26124 0.26366 Eigenvalues --- 0.27093 0.27461 0.27962 0.34179 0.34238 Eigenvalues --- 0.34258 0.34320 0.34335 0.34430 0.34467 Eigenvalues --- 0.34546 0.34642 0.34689 0.37887 0.38257 Eigenvalues --- 0.38554 0.39957 0.41349 0.42234 0.44050 Eigenvalues --- 0.46038 0.50068 0.50955 0.51345 0.54771 Eigenvalues --- 0.61592 0.62299 0.70847 0.76906 0.79929 Eigenvalues --- 0.93024 0.99051 0.99339 1.637851000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.32943 -2.07003 1.28413 -0.62522 -1.50942 DIIS coeff's: 1.59111 Cosine: 0.807 > 0.620 Length: 1.544 GDIIS step was calculated using 6 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.01136292 RMS(Int)= 0.00023767 Iteration 2 RMS(Cart)= 0.00025907 RMS(Int)= 0.00001356 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001356 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86289 0.00134 -0.00048 0.00051 0.00003 2.86292 R2 2.06956 -0.00002 0.00008 0.00017 0.00024 2.06981 R3 2.06643 -0.00002 -0.00000 -0.00024 -0.00024 2.06618 R4 2.06757 -0.00000 0.00000 0.00004 0.00005 2.06761 R5 2.33090 -0.00091 -0.00022 0.00015 -0.00007 2.33084 R6 2.57638 0.00037 0.00036 -0.00056 -0.00020 2.57617 R7 2.77153 0.00001 -0.00111 0.00105 -0.00006 2.77146 R8 1.91271 0.00021 -0.00004 0.00010 0.00006 1.91277 R9 2.91908 -0.00031 0.00007 0.00036 0.00043 2.91951 R10 2.90095 -0.00026 0.00034 0.00011 0.00045 2.90140 R11 2.06987 -0.00001 -0.00001 -0.00008 -0.00009 2.06978 R12 2.91656 0.00029 -0.00041 0.00012 -0.00029 2.91626 R13 2.64949 -0.00041 0.00023 -0.00026 -0.00004 2.64945 R14 2.08659 -0.00018 -0.00011 0.00037 0.00027 2.08686 R15 2.92149 -0.00010 -0.00034 -0.00001 -0.00035 2.92113 R16 2.68296 0.00013 -0.00003 -0.00003 -0.00006 2.68290 R17 2.08048 -0.00000 0.00016 -0.00010 0.00006 2.08054 R18 2.70015 -0.00018 0.00056 -0.00011 0.00045 2.70060 R19 2.89206 -0.00018 0.00038 -0.00056 -0.00017 2.89189 R20 2.07072 0.00009 0.00008 0.00002 0.00010 2.07082 R21 2.66813 -0.00001 -0.00013 -0.00025 -0.00037 2.66776 R22 2.64541 -0.00090 0.00045 -0.00020 0.00025 2.64566 R23 2.09075 0.00028 -0.00006 0.00012 0.00005 2.09080 R24 1.83652 -0.00003 0.00001 -0.00002 -0.00001 1.83651 R25 2.72585 0.00075 -0.00053 0.00022 -0.00031 2.72554 R26 2.06576 0.00013 0.00004 -0.00001 0.00003 2.06579 R27 2.07106 -0.00002 -0.00008 0.00001 -0.00007 2.07099 R28 3.02434 -0.00193 -0.00010 0.00122 0.00112 3.02546 R29 2.78405 0.00146 -0.00045 0.00008 -0.00037 2.78368 R30 3.05838 0.00013 -0.00105 -0.00100 -0.00204 3.05634 R31 3.06921 0.00024 -0.00026 0.00052 0.00026 3.06947 R32 1.83043 0.00242 -0.00053 0.00056 0.00003 1.83046 R33 1.83076 0.00257 -0.00049 0.00065 0.00016 1.83091 R34 1.83093 0.00002 0.00002 0.00003 0.00004 1.83098 R35 1.85586 -0.00069 -0.00011 0.00024 0.00013 1.85599 A1 1.90009 -0.00016 0.00088 -0.00025 0.00062 1.90072 A2 1.89780 0.00006 -0.00041 0.00038 -0.00003 1.89777 A3 1.98367 -0.00006 -0.00013 -0.00075 -0.00088 1.98279 A4 1.87406 0.00003 -0.00008 0.00060 0.00052 1.87458 A5 1.90059 0.00008 -0.00007 -0.00069 -0.00075 1.89984 A6 1.90458 0.00006 -0.00018 0.00078 0.00060 1.90519 A7 2.11253 0.00037 0.00050 -0.00011 0.00040 2.11292 A8 2.02800 -0.00034 -0.00045 -0.00020 -0.00064 2.02735 A9 2.14265 -0.00003 -0.00006 0.00031 0.00025 2.14290 A10 2.13082 -0.00093 -0.00019 0.00215 0.00197 2.13279 A11 2.03092 0.00041 0.00021 0.00001 0.00022 2.03114 A12 2.00648 0.00043 0.00012 -0.00065 -0.00053 2.00595 A13 1.99091 -0.00024 -0.00003 0.00038 0.00042 1.99133 A14 1.88862 0.00010 0.00050 -0.00226 -0.00178 1.88683 A15 1.91432 -0.00002 0.00026 0.00019 0.00047 1.91479 A16 1.87645 0.00020 -0.00062 0.00103 0.00041 1.87686 A17 1.90394 -0.00005 -0.00016 0.00001 -0.00014 1.90381 A18 1.88664 0.00003 -0.00004 0.00067 0.00062 1.88725 A19 1.88362 -0.00012 -0.00030 0.00087 0.00056 1.88418 A20 2.01338 -0.00019 -0.00013 0.00027 0.00016 2.01355 A21 1.87651 0.00007 0.00043 -0.00067 -0.00021 1.87630 A22 1.92075 0.00036 -0.00000 -0.00203 -0.00206 1.91870 A23 1.87862 0.00006 0.00037 -0.00037 -0.00002 1.87861 A24 1.88631 -0.00017 -0.00032 0.00191 0.00159 1.88790 A25 1.94230 -0.00002 0.00020 0.00032 0.00054 1.94284 A26 1.86579 -0.00019 -0.00039 0.00003 -0.00039 1.86541 A27 1.88028 0.00002 0.00038 -0.00021 0.00017 1.88045 A28 1.92528 0.00009 0.00022 -0.00037 -0.00016 1.92512 A29 1.91656 0.00007 -0.00039 0.00029 -0.00011 1.91645 A30 1.93277 0.00003 0.00000 -0.00005 -0.00005 1.93272 A31 1.93527 0.00005 0.00061 -0.00122 -0.00059 1.93468 A32 1.97621 -0.00021 0.00040 0.00070 0.00111 1.97731 A33 1.89524 0.00012 -0.00073 0.00084 0.00011 1.89534 A34 1.97090 0.00005 0.00027 -0.00093 -0.00068 1.97022 A35 1.81157 -0.00008 -0.00042 0.00077 0.00036 1.81193 A36 1.86413 0.00011 -0.00032 -0.00002 -0.00033 1.86380 A37 2.02078 0.00008 0.00009 -0.00075 -0.00066 2.02012 A38 1.94637 -0.00003 -0.00002 0.00142 0.00142 1.94779 A39 1.89231 0.00003 0.00025 -0.00054 -0.00029 1.89202 A40 1.90860 -0.00013 -0.00028 -0.00070 -0.00098 1.90763 A41 1.88412 0.00003 -0.00005 -0.00005 -0.00010 1.88402 A42 1.91339 -0.00002 0.00013 -0.00003 0.00008 1.91348 A43 1.91878 0.00012 -0.00004 -0.00011 -0.00014 1.91865 A44 1.86568 0.00019 -0.00004 -0.00020 -0.00024 1.86544 A45 1.87771 0.00001 0.00030 -0.00044 -0.00014 1.87757 A46 1.96902 -0.00002 -0.00054 -0.00050 -0.00103 1.96799 A47 1.91129 0.00013 0.00045 0.00085 0.00129 1.91259 A48 1.90200 -0.00012 0.00141 -0.00126 0.00015 1.90214 A49 1.91024 0.00000 -0.00102 0.00112 0.00010 1.91034 A50 1.89307 -0.00002 -0.00061 0.00026 -0.00035 1.89272 A51 2.11651 0.00086 -0.00034 0.00039 0.00005 2.11656 A52 2.00823 0.00026 -0.00193 -0.00188 -0.00384 2.00439 A53 1.77524 -0.00032 0.00066 -0.00204 -0.00137 1.77387 A54 1.82339 -0.00017 0.00234 0.00371 0.00604 1.82943 A55 2.03564 -0.00024 0.00233 0.00326 0.00558 2.04122 A56 1.99621 -0.00002 0.00048 -0.00049 0.00001 1.99621 A57 1.79463 0.00048 -0.00395 -0.00264 -0.00659 1.78804 A58 1.92706 0.00005 0.00118 0.00206 0.00323 1.93029 A59 1.90321 0.00017 0.00060 -0.00059 0.00001 1.90322 A60 1.89462 0.00004 0.00010 -0.00014 -0.00004 1.89459 A61 1.89506 0.00021 -0.00083 0.00131 0.00047 1.89553 D1 1.14803 0.00001 0.00633 0.01699 0.02333 1.17136 D2 -1.99909 0.00005 0.00629 0.01824 0.02453 -1.97456 D3 -0.88859 0.00003 0.00618 0.01621 0.02238 -0.86621 D4 2.24747 0.00006 0.00613 0.01745 0.02358 2.27105 D5 -3.01360 -0.00005 0.00679 0.01543 0.02222 -2.99138 D6 0.12247 -0.00001 0.00675 0.01667 0.02342 0.14589 D7 2.87791 -0.00004 0.00329 -0.00465 -0.00136 2.87655 D8 0.25862 -0.00001 0.00291 -0.00760 -0.00468 0.25394 D9 -0.26931 -0.00001 0.00325 -0.00339 -0.00014 -0.26945 D10 -2.88860 0.00002 0.00288 -0.00633 -0.00346 -2.89206 D11 1.39168 -0.00016 -0.00226 -0.00445 -0.00673 1.38495 D12 -2.80414 0.00001 -0.00270 -0.00449 -0.00719 -2.81132 D13 -0.74976 0.00009 -0.00234 -0.00489 -0.00721 -0.75697 D14 -2.26551 -0.00018 -0.00186 -0.00138 -0.00325 -2.26876 D15 -0.17814 -0.00001 -0.00230 -0.00142 -0.00371 -0.18185 D16 1.87624 0.00007 -0.00194 -0.00181 -0.00374 1.87250 D17 3.11979 0.00013 0.00171 -0.00658 -0.00486 3.11493 D18 -1.00776 0.00038 0.00136 -0.00837 -0.00701 -1.01477 D19 1.09783 0.00008 0.00121 -0.00625 -0.00502 1.09282 D20 1.02557 0.00001 0.00152 -0.00468 -0.00317 1.02240 D21 -3.10198 0.00026 0.00117 -0.00648 -0.00531 -3.10729 D22 -0.99639 -0.00003 0.00102 -0.00435 -0.00332 -0.99971 D23 -1.01631 -0.00010 0.00200 -0.00605 -0.00405 -1.02036 D24 1.13933 0.00014 0.00165 -0.00784 -0.00620 1.13313 D25 -3.03826 -0.00015 0.00150 -0.00571 -0.00420 -3.04247 D26 3.07649 0.00014 -0.00120 0.00398 0.00280 3.07930 D27 1.00443 0.00010 -0.00129 0.00353 0.00227 1.00670 D28 -1.08760 0.00001 -0.00125 0.00440 0.00318 -1.08442 D29 -1.04869 0.00003 -0.00120 0.00372 0.00250 -1.04619 D30 -3.12075 -0.00001 -0.00128 0.00327 0.00196 -3.11879 D31 1.07040 -0.00010 -0.00125 0.00414 0.00287 1.07328 D32 1.00446 0.00010 -0.00175 0.00463 0.00289 1.00735 D33 -1.06760 0.00005 -0.00184 0.00418 0.00235 -1.06525 D34 3.12355 -0.00003 -0.00180 0.00505 0.00326 3.12681 D35 -0.97711 0.00007 -0.00042 0.00087 0.00044 -0.97667 D36 1.12622 0.00004 -0.00028 0.00062 0.00032 1.12654 D37 -3.07897 -0.00001 -0.00029 0.00046 0.00015 -3.07882 D38 3.09525 0.00015 -0.00007 0.00130 0.00124 3.09648 D39 -1.08461 0.00012 0.00007 0.00105 0.00112 -1.08349 D40 0.99339 0.00007 0.00006 0.00089 0.00095 0.99434 D41 1.04346 0.00012 0.00012 0.00034 0.00047 1.04393 D42 -3.13639 0.00009 0.00026 0.00009 0.00035 -3.13604 D43 -1.05839 0.00004 0.00024 -0.00007 0.00018 -1.05821 D44 -0.09990 -0.00025 -0.00400 0.02396 0.01991 -0.07999 D45 2.03602 -0.00026 -0.00453 0.02370 0.01914 2.05515 D46 -2.20015 -0.00008 -0.00441 0.02323 0.01889 -2.18126 D47 0.90003 -0.00006 -0.00133 0.00306 0.00173 0.90176 D48 -1.33623 0.00001 -0.00252 0.00478 0.00225 -1.33398 D49 2.87971 -0.00007 -0.00189 0.00380 0.00191 2.88162 D50 -1.16789 0.00013 -0.00109 0.00306 0.00197 -1.16593 D51 2.87903 0.00021 -0.00229 0.00478 0.00249 2.88152 D52 0.81178 0.00012 -0.00166 0.00381 0.00215 0.81393 D53 2.98037 -0.00001 -0.00098 0.00318 0.00220 2.98257 D54 0.74411 0.00006 -0.00218 0.00490 0.00272 0.74683 D55 -1.32314 -0.00002 -0.00155 0.00393 0.00238 -1.32076 D56 2.93027 0.00004 0.00826 -0.00041 0.00783 2.93810 D57 -1.23875 -0.00006 0.00837 -0.00023 0.00816 -1.23059 D58 0.88661 0.00011 0.00804 -0.00015 0.00788 0.89449 D59 -0.92731 0.00010 0.00208 -0.00343 -0.00137 -0.92868 D60 1.31181 -0.00011 0.00335 -0.00426 -0.00092 1.31089 D61 -2.95929 -0.00001 0.00286 -0.00426 -0.00142 -2.96071 D62 -3.04482 -0.00019 0.00956 -0.00200 0.00757 -3.03725 D63 1.14003 -0.00005 0.00794 0.00017 0.00811 1.14814 D64 -0.97012 -0.00010 0.00876 -0.00044 0.00833 -0.96180 D65 1.02072 -0.00011 0.00815 -0.00012 0.00802 1.02874 D66 -1.07762 0.00003 0.00652 0.00205 0.00857 -1.06905 D67 3.09541 -0.00003 0.00734 0.00144 0.00878 3.10420 D68 -0.95963 -0.00010 0.00870 -0.00056 0.00813 -0.95149 D69 -3.05796 0.00005 0.00707 0.00161 0.00867 -3.04929 D70 1.11507 -0.00001 0.00789 0.00100 0.00889 1.12396 D71 1.02300 -0.00020 -0.00079 0.00057 -0.00022 1.02278 D72 3.09995 -0.00016 -0.00052 0.00071 0.00019 3.10014 D73 -1.09331 -0.00000 -0.00052 0.00053 0.00002 -1.09329 D74 3.00847 0.00013 -0.00433 0.00036 -0.00396 3.00450 D75 0.89746 0.00013 -0.00442 -0.00101 -0.00545 0.89202 D76 -1.18906 0.00006 -0.00452 -0.00088 -0.00541 -1.19447 D77 3.09932 0.00013 0.00768 -0.00747 0.00022 3.09954 D78 -1.04365 0.00005 0.00805 -0.00909 -0.00103 -1.04468 D79 1.02395 -0.00004 0.00755 -0.00886 -0.00131 1.02264 D80 -3.13528 -0.00016 0.00507 0.00540 0.01047 -3.12481 D81 0.93065 0.00022 0.00282 0.00396 0.00680 0.93745 D82 -0.93190 -0.00015 0.00621 0.00637 0.01256 -0.91934 D83 2.63709 0.00029 0.00457 0.03489 0.03947 2.67656 D84 0.43776 0.00036 0.00518 0.03685 0.04199 0.47975 D85 -1.76120 0.00015 0.00610 0.03745 0.04358 -1.71762 D86 -2.06759 0.00025 0.02886 0.02561 0.05444 -2.01315 D87 0.14328 0.00044 0.02842 0.02569 0.05411 0.19738 D88 2.36746 0.00049 0.02871 0.02754 0.05627 2.42374 Item Value Threshold Converged? Maximum Force 0.002571 0.002500 NO RMS Force 0.000396 0.001667 YES Maximum Displacement 0.063068 0.010000 NO RMS Displacement 0.011436 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514990 0.000000 3 O 2.396832 1.233426 0.000000 4 N 2.444316 1.363253 2.280462 0.000000 5 C 3.815442 2.477933 2.836351 1.466596 0.000000 6 C 4.692191 3.269881 3.262111 2.527399 1.544937 7 C 6.093012 4.629299 4.484769 3.839069 2.497666 8 C 6.706380 5.364484 5.506876 4.281128 2.920267 9 O 6.066887 4.864379 5.214686 3.690896 2.438456 10 C 4.783810 3.711518 4.301679 2.430619 1.535353 11 O 4.675062 3.910651 4.667116 2.765533 2.382163 12 C 7.336704 6.110765 6.396625 4.927224 3.819880 13 O 8.252417 7.122446 7.526439 5.845918 4.777851 14 P 9.356551 8.335858 8.823646 7.034007 6.133996 15 O 10.374771 9.414420 9.960350 8.077027 7.182412 16 O 8.635228 7.783633 8.407202 6.493652 5.892006 17 O 10.133986 9.010987 9.337658 7.803198 6.831182 18 O 6.249555 4.751308 4.359314 4.220070 2.864043 19 O 4.597121 3.181540 2.727384 3.022958 2.491686 20 H 1.095294 2.137762 2.760382 3.110039 4.334096 21 H 1.093376 2.134172 2.652173 3.207682 4.540419 22 H 1.094133 2.195414 3.304821 2.568748 4.021932 23 H 2.537474 2.027074 3.142321 1.012195 2.104048 24 H 4.053151 2.688982 2.742027 2.105709 1.095281 25 H 4.917028 3.674209 3.898311 2.781032 2.152361 26 H 6.817799 5.361070 5.115703 4.656596 3.446989 27 H 7.624598 6.253393 6.294187 5.230707 3.809632 28 H 4.974759 4.045528 4.768652 2.688392 2.168936 29 H 5.567675 4.866054 5.633335 3.681380 3.219809 30 H 6.730055 5.622303 6.043304 4.412288 3.571656 31 H 8.018615 6.734557 6.877152 5.657291 4.533868 32 H 9.272704 8.523350 9.215044 7.230568 6.731057 33 H 11.034218 9.891422 10.195270 8.676127 7.649029 34 H 7.214021 5.717091 5.286094 5.170909 3.782244 35 H 3.902816 2.483174 1.804155 2.677675 2.424075 6 7 8 9 10 6 C 0.000000 7 C 1.543220 0.000000 8 C 2.550563 1.545798 0.000000 9 O 2.882561 2.450365 1.429098 0.000000 10 C 2.484664 2.867815 2.405803 1.411717 0.000000 11 O 3.716898 4.133913 3.595488 2.273983 1.400025 12 C 3.232449 2.569457 1.530320 2.466815 3.104700 13 O 4.513894 3.798816 2.398993 2.848641 3.677959 14 P 5.790161 5.206071 3.933559 4.378883 5.006162 15 O 7.033511 6.385219 4.971530 5.177373 5.891155 16 O 5.578457 5.425184 4.371932 4.671164 4.837310 17 O 6.130822 5.399438 4.414264 5.275052 5.971724 18 O 2.381077 1.419729 2.434751 2.939892 3.461811 19 O 1.402031 2.412984 3.778323 4.205217 3.775991 20 H 5.372059 6.655374 7.245482 6.484753 5.269527 21 H 5.143151 6.609796 7.374681 6.889523 5.626172 22 H 4.981626 6.387341 6.786414 6.052637 4.678652 23 H 3.296353 4.502904 4.640682 3.832487 2.440601 24 H 2.166276 2.700968 3.227583 2.662176 2.145600 25 H 1.104318 2.152603 2.758528 3.179066 2.657028 26 H 2.151548 1.100972 2.180562 3.388363 3.837383 27 H 3.473412 2.161170 1.095832 1.997782 3.274102 28 H 2.718944 3.260651 2.700054 2.065608 1.106405 29 H 4.396370 4.595621 3.740115 2.362824 1.922181 30 H 3.016668 2.904160 2.197987 2.787077 2.902688 31 H 3.616910 2.774741 2.160363 3.396428 4.070214 32 H 6.486777 6.387321 5.311514 5.517473 5.625313 33 H 6.972055 6.119818 5.082056 5.927957 6.742887 34 H 3.227519 1.956973 2.680308 3.380119 4.178535 35 H 1.951661 3.041892 4.337481 4.493654 3.908136 11 12 13 14 15 11 O 0.000000 12 C 4.326228 0.000000 13 O 4.582869 1.442296 0.000000 14 P 5.832898 2.653418 1.601007 0.000000 15 O 6.464770 3.926091 2.591290 1.473058 0.000000 16 O 5.658451 2.979540 2.494686 1.617344 2.635421 17 O 7.008619 3.046912 2.555732 1.624292 2.604448 18 O 4.428724 3.788683 4.809370 6.322482 7.358567 19 O 4.861874 4.446730 5.805247 7.027887 8.328213 20 H 4.935694 8.025699 8.877618 10.059849 11.003912 21 H 5.671224 7.929037 8.944183 9.995060 11.092258 22 H 4.449576 7.254841 8.049387 9.032677 9.986656 23 H 2.389177 5.147769 5.868975 6.954879 7.887623 24 H 2.623556 4.434104 5.319058 6.793112 7.755798 25 H 3.957359 2.878368 4.184734 5.238147 6.559453 26 H 5.163962 2.698506 4.023514 5.243122 6.516036 27 H 4.262282 2.124014 2.554560 4.082533 4.929845 28 H 2.059183 2.811567 3.365986 4.442426 5.410014 29 H 0.971839 4.310868 4.252899 5.405035 5.847517 30 H 4.139673 1.093171 2.073904 2.903762 4.249424 31 H 5.352474 1.095922 2.081861 2.903002 4.243507 32 H 6.319202 3.940929 3.320504 2.157855 2.707158 33 H 7.720392 3.837483 3.157549 2.145735 2.592970 34 H 5.123916 3.979960 4.877161 6.364940 7.332202 35 H 4.765332 5.167563 6.451976 7.739669 8.981356 16 17 18 19 20 16 O 0.000000 17 O 2.527166 0.000000 18 O 6.701806 6.550294 0.000000 19 O 6.770296 7.174537 2.797796 0.000000 20 H 9.433296 10.902095 6.607322 5.271678 0.000000 21 H 9.196234 10.656710 6.800947 4.791944 1.763973 22 H 8.194533 9.914021 6.714161 5.127217 1.780810 23 H 6.314022 7.893140 4.961767 3.973298 3.150803 24 H 6.745604 7.479202 2.483731 2.798749 4.322033 25 H 4.791722 5.551545 3.325214 2.037342 5.745635 26 H 5.487739 5.100759 2.081989 2.623776 7.456689 27 H 4.882693 4.454291 2.579577 4.558333 8.080472 28 H 3.981027 5.436829 4.185794 4.027667 5.625078 29 H 5.328896 6.720137 4.951561 5.641452 5.817290 30 H 2.596496 3.405889 4.245779 4.226073 7.509043 31 H 3.351260 2.667687 3.993640 4.599834 8.747940 32 H 0.968638 3.014383 7.657503 7.669589 10.076013 33 H 3.278990 0.968877 7.172765 8.012275 11.773981 34 H 6.953885 6.459491 0.968912 3.606866 7.546925 35 H 7.458087 8.012522 3.085097 0.982146 4.469394 21 22 23 24 25 21 H 0.000000 22 H 1.782649 0.000000 23 H 3.428560 2.245869 0.000000 24 H 4.819235 4.443325 2.754597 0.000000 25 H 5.300237 5.015641 3.350591 3.057129 0.000000 26 H 7.206375 7.131768 5.356690 3.720943 2.454257 27 H 8.318302 7.749820 5.594692 3.875512 3.795627 28 H 5.728753 4.692974 2.526311 3.061614 2.417084 29 H 6.568132 5.242100 3.219214 3.467553 4.529830 30 H 7.271546 6.554879 4.554132 4.404848 2.340789 31 H 8.512121 8.010949 5.994949 5.103571 3.246076 32 H 9.828024 8.746921 6.959390 7.602918 5.665230 33 H 11.581241 10.818139 8.758948 8.231905 6.456177 34 H 7.761189 7.675989 5.878109 3.385732 4.063157 35 H 4.101511 4.579406 3.687194 2.501951 2.707324 26 27 28 29 30 26 H 0.000000 27 H 2.600824 0.000000 28 H 4.025928 3.683991 0.000000 29 H 5.584736 4.277670 2.340270 0.000000 30 H 3.067599 3.061792 2.267423 4.203740 0.000000 31 H 2.454125 2.476503 3.793980 5.386757 1.775997 32 H 6.451016 5.790845 4.727252 5.914450 3.540153 33 H 5.803960 4.944689 6.271269 7.362829 4.313424 34 H 2.281483 2.431538 4.875697 5.526206 4.635843 35 H 3.455498 5.094950 4.304224 5.636907 4.931303 31 32 33 34 35 31 H 0.000000 32 H 4.283947 0.000000 33 H 3.430457 3.594307 0.000000 34 H 4.021326 7.909861 6.977088 0.000000 35 H 5.440866 8.339297 8.849271 3.964644 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.178794 -1.976729 -0.776997 2 6 0 4.285744 -0.785954 -0.494669 3 8 0 4.741098 0.360141 -0.473244 4 7 0 2.968684 -1.061083 -0.275313 5 6 0 2.054841 -0.082134 0.322559 6 6 0 1.546422 0.991443 -0.665253 7 6 0 0.573689 1.916210 0.096406 8 6 0 -0.577126 1.111360 0.742418 9 8 0 -0.065360 0.028441 1.521970 10 6 0 0.829172 -0.837298 0.856198 11 8 0 1.267353 -1.796304 1.777270 12 6 0 -1.644515 0.669734 -0.261338 13 8 0 -2.718141 0.060329 0.484430 14 15 0 -4.040420 -0.470452 -0.245690 15 8 0 -5.054753 -1.047125 0.653462 16 8 0 -3.419598 -1.448975 -1.373907 17 8 0 -4.563796 0.790599 -1.125549 18 8 0 1.332882 2.579250 1.096223 19 8 0 2.543719 1.755446 -1.287657 20 1 0 5.882489 -2.097368 0.053623 21 1 0 5.766074 -1.769963 -1.675786 22 1 0 4.629937 -2.913238 -0.914239 23 1 0 2.735836 -2.029094 -0.092900 24 1 0 2.545050 0.412586 1.167892 25 1 0 0.969092 0.473018 -1.451028 26 1 0 0.163738 2.639399 -0.625451 27 1 0 -1.079402 1.749184 1.478452 28 1 0 0.309767 -1.332703 0.014222 29 1 0 0.473229 -2.172270 2.192586 30 1 0 -1.265922 -0.049809 -0.992055 31 1 0 -2.025422 1.544192 -0.801042 32 1 0 -4.054763 -2.140354 -1.612277 33 1 0 -5.424061 1.078326 -0.785136 34 1 0 0.796322 3.296400 1.465804 35 1 0 3.414187 1.501838 -0.910061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6768335 0.1536013 0.1433944 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1798.3768143256 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65501248 A.U. after 10 cycles Convg = 0.8360D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002598958 RMS 0.000410257 Step number 29 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.60D+00 RLast= 1.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00017 0.00165 0.00237 0.00290 0.00551 Eigenvalues --- 0.00782 0.00961 0.01209 0.01367 0.01440 Eigenvalues --- 0.01712 0.01974 0.02793 0.02949 0.03013 Eigenvalues --- 0.03147 0.03917 0.04481 0.04579 0.04846 Eigenvalues --- 0.04997 0.05295 0.05317 0.05578 0.05687 Eigenvalues --- 0.06017 0.06078 0.06452 0.06682 0.06965 Eigenvalues --- 0.07143 0.07298 0.07422 0.08041 0.09239 Eigenvalues --- 0.10657 0.11663 0.12478 0.13725 0.14129 Eigenvalues --- 0.14372 0.14614 0.15003 0.15257 0.15949 Eigenvalues --- 0.15986 0.16015 0.16040 0.16087 0.16211 Eigenvalues --- 0.16342 0.16927 0.17270 0.18422 0.19390 Eigenvalues --- 0.19874 0.20413 0.21582 0.21929 0.22941 Eigenvalues --- 0.23808 0.25029 0.25316 0.26331 0.26392 Eigenvalues --- 0.27221 0.27470 0.28420 0.34187 0.34232 Eigenvalues --- 0.34256 0.34322 0.34331 0.34427 0.34458 Eigenvalues --- 0.34542 0.34644 0.34689 0.37483 0.38292 Eigenvalues --- 0.38750 0.39808 0.41346 0.42121 0.42976 Eigenvalues --- 0.46147 0.50917 0.50967 0.51346 0.53897 Eigenvalues --- 0.60929 0.62295 0.70843 0.76908 0.79921 Eigenvalues --- 0.93455 0.96225 0.99319 1.146381000.00000 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 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.85653 -1.85653 Cosine: 0.969 > 0.500 Length: 1.350 GDIIS step was calculated using 2 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.03882762 RMS(Int)= 0.00302541 Iteration 2 RMS(Cart)= 0.00312120 RMS(Int)= 0.00002187 Iteration 3 RMS(Cart)= 0.00002148 RMS(Int)= 0.00001676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001676 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86292 0.00134 0.00005 0.00050 0.00055 2.86346 R2 2.06981 -0.00002 0.00045 0.00048 0.00093 2.07074 R3 2.06618 -0.00003 -0.00045 -0.00058 -0.00104 2.06515 R4 2.06761 -0.00001 0.00009 0.00007 0.00016 2.06777 R5 2.33084 -0.00083 -0.00012 -0.00036 -0.00048 2.33035 R6 2.57617 0.00043 -0.00038 -0.00009 -0.00046 2.57571 R7 2.77146 0.00027 -0.00011 0.00010 -0.00002 2.77145 R8 1.91277 0.00020 0.00011 0.00011 0.00022 1.91299 R9 2.91951 -0.00017 0.00079 0.00013 0.00092 2.92043 R10 2.90140 -0.00030 0.00083 0.00086 0.00170 2.90309 R11 2.06978 0.00002 -0.00016 -0.00002 -0.00018 2.06960 R12 2.91626 0.00033 -0.00055 0.00005 -0.00049 2.91577 R13 2.64945 -0.00047 -0.00007 -0.00002 -0.00009 2.64937 R14 2.08686 -0.00016 0.00050 0.00038 0.00088 2.08773 R15 2.92113 -0.00012 -0.00065 -0.00032 -0.00097 2.92017 R16 2.68290 0.00013 -0.00011 0.00010 -0.00001 2.68289 R17 2.08054 -0.00001 0.00011 0.00004 0.00015 2.08068 R18 2.70060 -0.00032 0.00084 -0.00005 0.00080 2.70140 R19 2.89189 -0.00016 -0.00032 0.00017 -0.00015 2.89173 R20 2.07082 0.00008 0.00019 0.00002 0.00021 2.07103 R21 2.66776 -0.00001 -0.00069 -0.00042 -0.00111 2.66665 R22 2.64566 -0.00092 0.00046 0.00014 0.00060 2.64627 R23 2.09080 0.00025 0.00010 -0.00009 0.00001 2.09081 R24 1.83651 -0.00002 -0.00002 0.00003 0.00001 1.83652 R25 2.72554 0.00086 -0.00058 0.00025 -0.00033 2.72521 R26 2.06579 0.00014 0.00006 -0.00006 -0.00000 2.06579 R27 2.07099 -0.00001 -0.00013 -0.00006 -0.00019 2.07080 R28 3.02546 -0.00216 0.00208 -0.00082 0.00126 3.02673 R29 2.78368 0.00154 -0.00069 -0.00033 -0.00102 2.78265 R30 3.05634 0.00039 -0.00379 -0.00230 -0.00609 3.05024 R31 3.06947 0.00039 0.00048 0.00186 0.00234 3.07181 R32 1.83046 0.00240 0.00006 0.00013 0.00019 1.83065 R33 1.83091 0.00260 0.00029 0.00045 0.00074 1.83165 R34 1.83098 0.00003 0.00008 0.00003 0.00011 1.83109 R35 1.85599 -0.00064 0.00024 0.00016 0.00040 1.85638 A1 1.90072 -0.00018 0.00116 0.00092 0.00208 1.90280 A2 1.89777 0.00007 -0.00006 -0.00021 -0.00027 1.89750 A3 1.98279 -0.00004 -0.00164 -0.00112 -0.00276 1.98003 A4 1.87458 0.00002 0.00096 0.00082 0.00178 1.87636 A5 1.89984 0.00008 -0.00140 -0.00139 -0.00279 1.89705 A6 1.90519 0.00005 0.00112 0.00109 0.00221 1.90740 A7 2.11292 0.00021 0.00073 0.00041 0.00114 2.11406 A8 2.02735 -0.00036 -0.00120 -0.00112 -0.00232 2.02503 A9 2.14290 0.00016 0.00047 0.00073 0.00119 2.14409 A10 2.13279 -0.00061 0.00365 0.00395 0.00756 2.14035 A11 2.03114 0.00018 0.00041 -0.00041 -0.00003 2.03111 A12 2.00595 0.00034 -0.00098 -0.00030 -0.00132 2.00464 A13 1.99133 -0.00008 0.00079 0.00087 0.00166 1.99299 A14 1.88683 -0.00003 -0.00331 -0.00227 -0.00557 1.88126 A15 1.91479 -0.00003 0.00088 0.00080 0.00168 1.91647 A16 1.87686 0.00017 0.00076 -0.00017 0.00058 1.87744 A17 1.90381 -0.00004 -0.00025 0.00017 -0.00008 1.90372 A18 1.88725 0.00002 0.00114 0.00056 0.00170 1.88896 A19 1.88418 -0.00016 0.00103 0.00034 0.00137 1.88554 A20 2.01355 -0.00003 0.00030 0.00097 0.00128 2.01482 A21 1.87630 0.00004 -0.00039 -0.00103 -0.00143 1.87488 A22 1.91870 0.00029 -0.00382 -0.00301 -0.00683 1.91187 A23 1.87861 0.00008 -0.00003 0.00020 0.00018 1.87878 A24 1.88790 -0.00020 0.00295 0.00253 0.00548 1.89338 A25 1.94284 -0.00004 0.00100 0.00095 0.00194 1.94478 A26 1.86541 -0.00016 -0.00072 0.00034 -0.00037 1.86504 A27 1.88045 0.00002 0.00031 -0.00048 -0.00017 1.88028 A28 1.92512 0.00010 -0.00029 -0.00049 -0.00078 1.92434 A29 1.91645 0.00004 -0.00021 -0.00017 -0.00038 1.91607 A30 1.93272 0.00004 -0.00008 -0.00013 -0.00022 1.93251 A31 1.93468 0.00007 -0.00110 -0.00044 -0.00155 1.93314 A32 1.97731 -0.00029 0.00205 0.00058 0.00263 1.97994 A33 1.89534 0.00013 0.00020 -0.00023 -0.00003 1.89531 A34 1.97022 0.00010 -0.00127 0.00046 -0.00080 1.96942 A35 1.81193 -0.00011 0.00067 -0.00044 0.00023 1.81216 A36 1.86380 0.00012 -0.00061 -0.00002 -0.00063 1.86316 A37 2.02012 0.00012 -0.00122 -0.00051 -0.00173 2.01839 A38 1.94779 -0.00003 0.00264 0.00118 0.00381 1.95160 A39 1.89202 0.00003 -0.00054 -0.00008 -0.00062 1.89140 A40 1.90763 -0.00012 -0.00182 -0.00096 -0.00277 1.90485 A41 1.88402 0.00001 -0.00019 -0.00016 -0.00034 1.88368 A42 1.91348 -0.00000 0.00016 0.00012 0.00028 1.91376 A43 1.91865 0.00011 -0.00025 -0.00009 -0.00035 1.91829 A44 1.86544 0.00019 -0.00044 -0.00007 -0.00052 1.86493 A45 1.87757 0.00000 -0.00026 -0.00002 -0.00028 1.87729 A46 1.96799 0.00005 -0.00192 0.00051 -0.00141 1.96657 A47 1.91259 0.00007 0.00240 0.00023 0.00263 1.91522 A48 1.90214 -0.00013 0.00027 -0.00095 -0.00068 1.90147 A49 1.91034 0.00003 0.00019 0.00064 0.00083 1.91117 A50 1.89272 -0.00002 -0.00064 -0.00040 -0.00104 1.89168 A51 2.11656 0.00083 0.00009 0.00089 0.00098 2.11754 A52 2.00439 0.00047 -0.00713 -0.00194 -0.00905 1.99533 A53 1.77387 -0.00049 -0.00254 -0.00639 -0.00885 1.76501 A54 1.82943 -0.00043 0.01122 0.00622 0.01742 1.84685 A55 2.04122 -0.00036 0.01036 0.00789 0.01824 2.05946 A56 1.99621 -0.00013 0.00001 -0.00316 -0.00309 1.99312 A57 1.78804 0.00094 -0.01224 -0.00290 -0.01507 1.77297 A58 1.93029 0.00004 0.00600 0.00674 0.01274 1.94303 A59 1.90322 0.00024 0.00002 0.00072 0.00075 1.90397 A60 1.89459 0.00002 -0.00007 -0.00001 -0.00008 1.89451 A61 1.89553 0.00028 0.00088 0.00085 0.00173 1.89726 D1 1.17136 -0.00003 0.04331 0.04411 0.08741 1.25877 D2 -1.97456 0.00006 0.04553 0.04789 0.09342 -1.88114 D3 -0.86621 0.00001 0.04155 0.04274 0.08429 -0.78192 D4 2.27105 0.00009 0.04378 0.04652 0.09030 2.36136 D5 -2.99138 -0.00008 0.04125 0.04225 0.08350 -2.90788 D6 0.14589 0.00001 0.04348 0.04603 0.08951 0.23540 D7 2.87655 -0.00005 -0.00252 -0.00213 -0.00465 2.87191 D8 0.25394 0.00002 -0.00870 -0.00884 -0.01754 0.23640 D9 -0.26945 0.00004 -0.00025 0.00172 0.00148 -0.26797 D10 -2.89206 0.00011 -0.00642 -0.00499 -0.01142 -2.90348 D11 1.38495 0.00002 -0.01249 -0.00587 -0.01835 1.36660 D12 -2.81132 0.00016 -0.01334 -0.00713 -0.02048 -2.83180 D13 -0.75697 0.00015 -0.01339 -0.00732 -0.02071 -0.77768 D14 -2.26876 -0.00009 -0.00604 0.00070 -0.00534 -2.27410 D15 -0.18185 0.00005 -0.00690 -0.00056 -0.00746 -0.18932 D16 1.87250 0.00005 -0.00694 -0.00076 -0.00770 1.86480 D17 3.11493 0.00006 -0.00902 -0.00485 -0.01387 3.10106 D18 -1.01477 0.00028 -0.01301 -0.00784 -0.02085 -1.03562 D19 1.09282 0.00003 -0.00931 -0.00473 -0.01404 1.07878 D20 1.02240 0.00004 -0.00588 -0.00240 -0.00828 1.01412 D21 -3.10729 0.00026 -0.00986 -0.00540 -0.01526 -3.12256 D22 -0.99971 0.00000 -0.00617 -0.00228 -0.00845 -1.00816 D23 -1.02036 -0.00006 -0.00752 -0.00306 -0.01058 -1.03093 D24 1.13313 0.00016 -0.01150 -0.00606 -0.01756 1.11557 D25 -3.04247 -0.00010 -0.00781 -0.00294 -0.01074 -3.05321 D26 3.07930 0.00004 0.00521 0.00153 0.00674 3.08604 D27 1.00670 0.00003 0.00421 0.00107 0.00528 1.01198 D28 -1.08442 -0.00005 0.00590 0.00179 0.00769 -1.07674 D29 -1.04619 0.00003 0.00464 0.00112 0.00577 -1.04042 D30 -3.11879 0.00001 0.00364 0.00067 0.00431 -3.11448 D31 1.07328 -0.00007 0.00533 0.00139 0.00672 1.08000 D32 1.00735 0.00008 0.00536 0.00153 0.00689 1.01423 D33 -1.06525 0.00007 0.00436 0.00107 0.00543 -1.05983 D34 3.12681 -0.00001 0.00605 0.00179 0.00784 3.13465 D35 -0.97667 0.00006 0.00082 0.00072 0.00155 -0.97512 D36 1.12654 0.00006 0.00060 0.00089 0.00150 1.12804 D37 -3.07882 0.00002 0.00028 0.00067 0.00096 -3.07786 D38 3.09648 0.00003 0.00230 0.00129 0.00359 3.10008 D39 -1.08349 0.00002 0.00208 0.00145 0.00353 -1.07995 D40 0.99434 -0.00001 0.00176 0.00124 0.00300 0.99733 D41 1.04393 0.00006 0.00088 -0.00021 0.00067 1.04461 D42 -3.13604 0.00006 0.00066 -0.00004 0.00062 -3.13542 D43 -1.05821 0.00002 0.00034 -0.00026 0.00008 -1.05813 D44 -0.07999 -0.00024 0.03696 0.02252 0.05949 -0.02051 D45 2.05515 -0.00026 0.03553 0.02130 0.05684 2.11199 D46 -2.18126 -0.00011 0.03507 0.02133 0.05639 -2.12487 D47 0.90176 -0.00005 0.00321 0.00045 0.00366 0.90542 D48 -1.33398 -0.00001 0.00417 -0.00027 0.00390 -1.33008 D49 2.88162 -0.00007 0.00354 -0.00044 0.00310 2.88471 D50 -1.16593 0.00011 0.00365 -0.00026 0.00339 -1.16253 D51 2.88152 0.00015 0.00462 -0.00099 0.00364 2.88516 D52 0.81393 0.00009 0.00398 -0.00116 0.00283 0.81676 D53 2.98257 -0.00002 0.00409 0.00034 0.00443 2.98700 D54 0.74683 0.00002 0.00505 -0.00038 0.00467 0.75150 D55 -1.32076 -0.00005 0.00442 -0.00055 0.00387 -1.31689 D56 2.93810 0.00004 0.01454 0.00162 0.01617 2.95427 D57 -1.23059 -0.00005 0.01515 0.00270 0.01784 -1.21274 D58 0.89449 0.00009 0.01464 0.00206 0.01669 0.91119 D59 -0.92868 0.00011 -0.00255 -0.00049 -0.00303 -0.93172 D60 1.31089 -0.00014 -0.00171 0.00030 -0.00141 1.30949 D61 -2.96071 -0.00002 -0.00264 0.00023 -0.00240 -2.96311 D62 -3.03725 -0.00018 0.01405 -0.00640 0.00764 -3.02961 D63 1.14814 -0.00006 0.01505 -0.00552 0.00953 1.15767 D64 -0.96180 -0.00011 0.01546 -0.00551 0.00995 -0.95185 D65 1.02874 -0.00012 0.01489 -0.00667 0.00823 1.03697 D66 -1.06905 0.00001 0.01590 -0.00579 0.01011 -1.05894 D67 3.10420 -0.00004 0.01631 -0.00578 0.01053 3.11473 D68 -0.95149 -0.00011 0.01510 -0.00636 0.00873 -0.94276 D69 -3.04929 0.00002 0.01611 -0.00549 0.01062 -3.03867 D70 1.12396 -0.00003 0.01651 -0.00547 0.01104 1.13500 D71 1.02278 -0.00019 -0.00041 0.00035 -0.00006 1.02272 D72 3.10014 -0.00017 0.00036 0.00085 0.00121 3.10135 D73 -1.09329 -0.00002 0.00003 0.00071 0.00074 -1.09255 D74 3.00450 0.00015 -0.00736 0.00259 -0.00477 2.99974 D75 0.89202 0.00016 -0.01011 0.00132 -0.00879 0.88323 D76 -1.19447 0.00009 -0.01004 0.00133 -0.00871 -1.20319 D77 3.09954 0.00008 0.00040 -0.03207 -0.03166 3.06787 D78 -1.04468 0.00007 -0.00192 -0.03203 -0.03395 -1.07862 D79 1.02264 -0.00002 -0.00243 -0.03269 -0.03512 0.98752 D80 -3.12481 -0.00019 0.01943 0.01074 0.03021 -3.09460 D81 0.93745 0.00034 0.01262 0.00671 0.01927 0.95672 D82 -0.91934 -0.00038 0.02332 0.01016 0.03350 -0.88583 D83 2.67656 0.00040 0.07328 0.11440 0.18762 2.86418 D84 0.47975 0.00040 0.07796 0.11695 0.19489 0.67464 D85 -1.71762 0.00007 0.08090 0.11826 0.19924 -1.51838 D86 -2.01315 0.00021 0.10108 0.06157 0.16257 -1.85058 D87 0.19738 0.00039 0.10045 0.06171 0.16215 0.35953 D88 2.42374 0.00055 0.10448 0.06755 0.17212 2.59586 Item Value Threshold Converged? Maximum Force 0.002599 0.002500 NO RMS Force 0.000410 0.001667 YES Maximum Displacement 0.218153 0.010000 NO RMS Displacement 0.038668 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515280 0.000000 3 O 2.397638 1.233171 0.000000 4 N 2.442600 1.363007 2.280760 0.000000 5 C 3.816618 2.482856 2.845852 1.466586 0.000000 6 C 4.693289 3.268792 3.259321 2.529162 1.545424 7 C 6.098908 4.637077 4.500126 3.840600 2.499089 8 C 6.705466 5.369655 5.522556 4.279021 2.922946 9 O 6.067212 4.873305 5.235605 3.689646 2.441882 10 C 4.778076 3.713417 4.311368 2.426429 1.536251 11 O 4.671293 3.917459 4.683169 2.762592 2.382629 12 C 7.321017 6.101878 6.395475 4.917606 3.819312 13 O 8.241750 7.120570 7.533351 5.842115 4.782733 14 P 9.362830 8.347525 8.837535 7.049258 6.153611 15 O 10.394551 9.436215 9.981797 8.100939 7.204111 16 O 8.648193 7.802235 8.425766 6.519823 5.922607 17 O 10.123666 9.006205 9.334471 7.804767 6.841169 18 O 6.269666 4.774028 4.396885 4.227184 2.866150 19 O 4.615259 3.190347 2.723076 3.036448 2.493069 20 H 1.095787 2.139906 2.795661 3.074341 4.305089 21 H 1.092829 2.133822 2.627239 3.231860 4.560173 22 H 1.094216 2.193828 3.298842 2.571508 4.029018 23 H 2.532545 2.026930 3.143293 1.012312 2.103287 24 H 4.061190 2.704150 2.769193 2.106832 1.095186 25 H 4.903485 3.657564 3.876379 2.775760 2.152044 26 H 6.821751 5.364634 5.123313 4.657699 3.448111 27 H 7.630043 6.265547 6.319972 5.231686 3.814240 28 H 4.955288 4.033411 4.762093 2.677128 2.167673 29 H 5.562810 4.872071 5.648997 3.678442 3.219969 30 H 6.703927 5.603441 6.030819 4.396441 3.567240 31 H 7.997375 6.719118 6.868561 5.642714 4.529286 32 H 9.344334 8.589454 9.265308 7.313492 6.811015 33 H 10.974886 9.823619 10.115191 8.618505 7.580349 34 H 7.234411 5.740580 5.328413 5.175157 3.780851 35 H 3.900836 2.476417 1.792396 2.674617 2.426018 6 7 8 9 10 6 C 0.000000 7 C 1.542958 0.000000 8 C 2.551616 1.545286 0.000000 9 O 2.884618 2.448973 1.429520 0.000000 10 C 2.486308 2.865513 2.404356 1.411131 0.000000 11 O 3.718194 4.131745 3.594849 2.273481 1.400343 12 C 3.233985 2.571183 1.530238 2.466439 3.101494 13 O 4.518295 3.798878 2.398545 2.852054 3.681849 14 P 5.804038 5.205985 3.933244 4.392059 5.029279 15 O 7.044717 6.374169 4.960665 5.186097 5.918683 16 O 5.606607 5.436847 4.376677 4.687526 4.867500 17 O 6.134138 5.397713 4.419143 5.290522 5.987803 18 O 2.380534 1.419722 2.433654 2.935422 3.457412 19 O 1.401984 2.406959 3.775022 4.203667 3.778244 20 H 5.359297 6.646313 7.216021 6.444437 5.217862 21 H 5.170422 6.637014 7.398941 6.911025 5.646076 22 H 4.970592 6.383942 6.781753 6.061990 4.683875 23 H 3.299006 4.501371 4.634119 3.825935 2.433245 24 H 2.166572 2.707750 3.237764 2.671032 2.147585 25 H 1.104782 2.152848 2.760743 3.184093 2.661668 26 H 2.151249 1.101049 2.179892 3.387616 3.836185 27 H 3.474441 2.160779 1.095943 1.998395 3.273449 28 H 2.721623 3.259210 2.698060 2.065304 1.106410 29 H 4.397362 4.590821 3.736483 2.358374 1.922116 30 H 3.021796 2.909597 2.196922 2.781027 2.893261 31 H 3.611806 2.775296 2.162136 3.397636 4.064853 32 H 6.523815 6.399940 5.340201 5.601497 5.731316 33 H 6.888933 6.005534 4.979464 5.853773 6.691613 34 H 3.228376 1.956956 2.670786 3.363791 4.165645 35 H 1.952933 3.059579 4.351451 4.505972 3.911046 11 12 13 14 15 11 O 0.000000 12 C 4.323346 0.000000 13 O 4.587694 1.442121 0.000000 14 P 5.860710 2.654588 1.601674 0.000000 15 O 6.502016 3.920439 2.583909 1.472517 0.000000 16 O 5.691181 2.978064 2.483677 1.614120 2.646747 17 O 7.029965 3.055336 2.574295 1.625532 2.602473 18 O 4.423637 3.789691 4.807182 6.317772 7.338693 19 O 4.863740 4.447980 5.807792 7.039442 8.335223 20 H 4.871114 7.979951 8.827988 10.025320 10.976183 21 H 5.685003 7.950100 8.969721 10.043502 11.152113 22 H 4.475748 7.225618 8.031811 9.029882 10.007385 23 H 2.381742 5.134291 5.861188 6.971243 7.916496 24 H 2.622832 4.440464 5.329844 6.814648 7.776064 25 H 3.961800 2.880759 4.192109 5.258379 6.581098 26 H 5.162737 2.702428 4.023438 5.237841 6.497374 27 H 4.262721 2.123543 2.549541 4.068857 4.898188 28 H 2.059213 2.807021 3.370377 4.471781 5.448542 29 H 0.971847 4.307312 4.257240 5.435031 5.888864 30 H 4.128522 1.093169 2.073265 2.918856 4.262489 31 H 5.348610 1.095819 2.082224 2.890552 4.223905 32 H 6.459693 3.938785 3.345179 2.163618 2.781323 33 H 7.682685 3.764014 3.106990 2.147648 2.611959 34 H 5.108416 3.976146 4.864551 6.345195 7.290005 35 H 4.767679 5.173056 6.460751 7.753749 8.994811 16 17 18 19 20 16 O 0.000000 17 O 2.510270 0.000000 18 O 6.710266 6.547293 0.000000 19 O 6.802176 7.172658 2.788101 0.000000 20 H 9.404485 10.861779 6.617457 5.291911 0.000000 21 H 9.259673 10.687682 6.828758 4.831682 1.765080 22 H 8.191051 9.886121 6.732519 5.127294 1.779501 23 H 6.341226 7.895890 4.963564 3.988544 3.091189 24 H 6.776487 7.494716 2.491576 2.792836 4.303838 25 H 4.825936 5.556977 3.325296 2.041606 5.716336 26 H 5.495599 5.092650 2.081891 2.617559 7.452373 27 H 4.874549 4.453904 2.579337 4.552736 8.058668 28 H 4.017768 5.454839 4.182703 4.034153 5.559860 29 H 5.361363 6.745727 4.941699 5.642459 5.748314 30 H 2.611641 3.421459 4.248729 4.236274 7.451246 31 H 3.333897 2.662551 3.997315 4.593498 8.705117 32 H 0.968736 2.908047 7.678928 7.694592 10.114908 33 H 3.309524 0.969268 7.041442 7.918324 11.677450 34 H 6.948613 6.448936 0.968970 3.603182 7.557560 35 H 7.481954 8.014345 3.116675 0.982355 4.481906 21 22 23 24 25 21 H 0.000000 22 H 1.783671 0.000000 23 H 3.456605 2.257703 0.000000 24 H 4.829321 4.466740 2.752461 0.000000 25 H 5.324782 4.981713 3.349563 3.057344 0.000000 26 H 7.235370 7.118704 5.355852 3.726489 2.454261 27 H 8.344082 7.754212 5.589999 3.889315 3.797273 28 H 5.747564 4.673094 2.512865 3.061691 2.423150 29 H 6.583432 5.267099 3.212326 3.466216 4.536038 30 H 7.290065 6.509319 4.533886 4.405625 2.348767 31 H 8.527140 7.969922 5.977214 5.108356 3.237513 32 H 9.938026 8.811598 7.063627 7.687776 5.696528 33 H 11.563552 10.757760 8.715934 8.153999 6.395993 34 H 7.790742 7.692859 5.874560 3.390151 4.064383 35 H 4.105831 4.561198 3.684346 2.511478 2.695025 26 27 28 29 30 26 H 0.000000 27 H 2.598609 0.000000 28 H 4.026091 3.682217 0.000000 29 H 5.581407 4.273357 2.343240 0.000000 30 H 3.079539 3.060453 2.255537 4.192561 0.000000 31 H 2.456005 2.482439 3.785227 5.383267 1.775247 32 H 6.429576 5.805088 4.836819 6.072345 3.552932 33 H 5.679189 4.815039 6.244422 7.336808 4.281014 34 H 2.286714 2.419551 4.865424 5.503415 4.635751 35 H 3.470242 5.115103 4.300146 5.639447 4.932467 31 32 33 34 35 31 H 0.000000 32 H 4.222978 0.000000 33 H 3.331515 3.580806 0.000000 34 H 4.026155 7.909683 6.824127 0.000000 35 H 5.441471 8.369188 8.762486 4.002692 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.176251 -1.982797 -0.781906 2 6 0 4.289014 -0.784538 -0.511612 3 8 0 4.745454 0.361031 -0.518176 4 7 0 2.976589 -1.056028 -0.263369 5 6 0 2.064839 -0.074017 0.332653 6 6 0 1.551616 0.996036 -0.657258 7 6 0 0.566297 1.912140 0.098136 8 6 0 -0.580863 1.099820 0.740062 9 8 0 -0.062001 0.025975 1.528203 10 6 0 0.842190 -0.833879 0.869127 11 8 0 1.285687 -1.785309 1.795978 12 6 0 -1.638900 0.641058 -0.265782 13 8 0 -2.714380 0.035198 0.479866 14 15 0 -4.048471 -0.472691 -0.246502 15 8 0 -5.070489 -1.008797 0.668034 16 8 0 -3.436715 -1.463878 -1.363948 17 8 0 -4.557921 0.772676 -1.158573 18 8 0 1.314329 2.583291 1.100940 19 8 0 2.543310 1.776445 -1.268049 20 1 0 5.831033 -2.144431 0.081741 21 1 0 5.814068 -1.760255 -1.640940 22 1 0 4.617481 -2.903447 -0.975526 23 1 0 2.745998 -2.022679 -0.070527 24 1 0 2.555532 0.424171 1.175542 25 1 0 0.983422 0.471393 -1.446211 26 1 0 0.153692 2.630890 -0.626753 27 1 0 -1.093890 1.736353 1.469938 28 1 0 0.330272 -1.337747 0.027581 29 1 0 0.493448 -2.160573 2.215527 30 1 0 -1.250715 -0.086455 -0.983457 31 1 0 -2.020368 1.505055 -0.821490 32 1 0 -4.119480 -2.044417 -1.731722 33 1 0 -5.334491 1.174846 -0.740629 34 1 0 0.763947 3.286390 1.477284 35 1 0 3.420133 1.497488 -0.923976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6749843 0.1531303 0.1431744 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1797.5784431796 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65517436 A.U. after 11 cycles Convg = 0.8187D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002575271 RMS 0.000435364 Step number 30 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.17D-01 RLast= 5.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00046 0.00180 0.00242 0.00269 0.00496 Eigenvalues --- 0.00721 0.00899 0.01208 0.01360 0.01420 Eigenvalues --- 0.01675 0.01981 0.02802 0.02943 0.03019 Eigenvalues --- 0.03157 0.03919 0.04479 0.04576 0.04845 Eigenvalues --- 0.04991 0.05296 0.05301 0.05567 0.05672 Eigenvalues --- 0.05989 0.06067 0.06452 0.06668 0.06973 Eigenvalues --- 0.07148 0.07308 0.07437 0.08032 0.09244 Eigenvalues --- 0.10610 0.11650 0.12463 0.13747 0.14033 Eigenvalues --- 0.14358 0.14639 0.15060 0.15262 0.15943 Eigenvalues --- 0.15996 0.16012 0.16037 0.16072 0.16210 Eigenvalues --- 0.16313 0.16930 0.17267 0.18423 0.19393 Eigenvalues --- 0.19847 0.20407 0.21696 0.21922 0.22901 Eigenvalues --- 0.23817 0.25015 0.25308 0.26304 0.26376 Eigenvalues --- 0.27176 0.27460 0.28222 0.34190 0.34227 Eigenvalues --- 0.34255 0.34321 0.34328 0.34423 0.34447 Eigenvalues --- 0.34542 0.34644 0.34690 0.37021 0.38299 Eigenvalues --- 0.38720 0.39469 0.41314 0.41699 0.42483 Eigenvalues --- 0.46154 0.50907 0.50970 0.51342 0.53287 Eigenvalues --- 0.60550 0.62294 0.70682 0.76908 0.79660 Eigenvalues --- 0.89229 0.93810 0.99438 1.046101000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.11411 -0.47781 0.36370 Cosine: 0.995 > 0.840 Length: 1.066 GDIIS step was calculated using 3 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.01515376 RMS(Int)= 0.00018966 Iteration 2 RMS(Cart)= 0.00021437 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86346 0.00124 0.00005 0.00298 0.00303 2.86649 R2 2.07074 -0.00007 0.00002 -0.00007 -0.00006 2.07068 R3 2.06515 0.00001 -0.00003 -0.00005 -0.00008 2.06507 R4 2.06777 -0.00003 0.00000 0.00005 0.00005 2.06782 R5 2.33035 -0.00042 -0.00003 -0.00152 -0.00155 2.32881 R6 2.57571 0.00036 0.00002 0.00161 0.00163 2.57734 R7 2.77145 0.00059 0.00002 -0.00144 -0.00142 2.77002 R8 1.91299 0.00016 0.00000 0.00013 0.00014 1.91313 R9 2.92043 -0.00013 -0.00005 -0.00077 -0.00082 2.91961 R10 2.90309 -0.00045 0.00003 -0.00144 -0.00141 2.90168 R11 2.06960 0.00010 0.00001 -0.00004 -0.00003 2.06957 R12 2.91577 0.00039 0.00005 0.00024 0.00029 2.91606 R13 2.64937 -0.00058 0.00000 -0.00049 -0.00049 2.64888 R14 2.08773 -0.00016 0.00000 -0.00108 -0.00107 2.08666 R15 2.92017 -0.00013 0.00002 0.00015 0.00017 2.92033 R16 2.68289 0.00005 0.00002 0.00036 0.00038 2.68327 R17 2.08068 0.00001 -0.00000 0.00015 0.00014 2.08082 R18 2.70140 -0.00057 -0.00007 -0.00063 -0.00071 2.70069 R19 2.89173 -0.00014 0.00005 0.00007 0.00011 2.89184 R20 2.07103 0.00006 -0.00001 0.00027 0.00025 2.07128 R21 2.66665 0.00003 0.00001 0.00147 0.00148 2.66813 R22 2.64627 -0.00102 -0.00002 -0.00224 -0.00227 2.64400 R23 2.09081 0.00024 -0.00002 0.00056 0.00054 2.09135 R24 1.83652 -0.00000 0.00000 -0.00013 -0.00012 1.83640 R25 2.72521 0.00099 0.00008 0.00084 0.00091 2.72613 R26 2.06579 0.00012 -0.00001 0.00000 -0.00001 2.06578 R27 2.07080 0.00001 0.00000 -0.00018 -0.00017 2.07063 R28 3.02673 -0.00221 -0.00026 -0.00326 -0.00353 3.02320 R29 2.78265 0.00162 0.00002 0.00088 0.00090 2.78355 R30 3.05024 0.00118 0.00005 0.00046 0.00051 3.05075 R31 3.07181 0.00046 0.00017 0.00045 0.00062 3.07243 R32 1.83065 0.00240 0.00001 0.00245 0.00246 1.83311 R33 1.83165 0.00258 0.00003 0.00261 0.00263 1.83428 R34 1.83109 0.00001 -0.00000 0.00005 0.00004 1.83113 R35 1.85638 -0.00054 -0.00000 -0.00159 -0.00159 1.85479 A1 1.90280 -0.00025 0.00001 -0.00013 -0.00012 1.90267 A2 1.89750 0.00014 -0.00002 -0.00006 -0.00008 1.89741 A3 1.98003 -0.00007 0.00001 -0.00135 -0.00134 1.97869 A4 1.87636 0.00003 0.00001 0.00104 0.00106 1.87741 A5 1.89705 0.00012 -0.00004 0.00033 0.00028 1.89733 A6 1.90740 0.00003 0.00003 0.00030 0.00033 1.90773 A7 2.11406 0.00007 -0.00001 0.00216 0.00214 2.11620 A8 2.02503 -0.00025 -0.00003 -0.00193 -0.00196 2.02307 A9 2.14409 0.00018 0.00004 -0.00022 -0.00018 2.14391 A10 2.14035 -0.00070 0.00015 -0.00548 -0.00532 2.13502 A11 2.03111 0.00015 -0.00008 0.00236 0.00228 2.03339 A12 2.00464 0.00040 0.00004 0.00301 0.00306 2.00770 A13 1.99299 -0.00002 0.00004 -0.00300 -0.00298 1.99001 A14 1.88126 -0.00011 0.00001 0.00580 0.00582 1.88708 A15 1.91647 -0.00004 0.00002 -0.00242 -0.00241 1.91406 A16 1.87744 0.00018 -0.00008 0.00196 0.00188 1.87932 A17 1.90372 -0.00003 0.00004 -0.00146 -0.00143 1.90230 A18 1.88896 0.00002 -0.00003 -0.00061 -0.00063 1.88832 A19 1.88554 -0.00023 -0.00005 0.00007 0.00002 1.88557 A20 2.01482 0.00005 0.00009 -0.00378 -0.00370 2.01112 A21 1.87488 0.00003 -0.00009 0.00280 0.00270 1.87758 A22 1.91187 0.00030 -0.00003 0.00563 0.00560 1.91747 A23 1.87878 0.00011 0.00003 0.00063 0.00066 1.87944 A24 1.89338 -0.00027 0.00005 -0.00513 -0.00509 1.88829 A25 1.94478 -0.00007 0.00003 -0.00117 -0.00114 1.94364 A26 1.86504 -0.00014 0.00010 -0.00241 -0.00231 1.86273 A27 1.88028 0.00001 -0.00008 0.00113 0.00105 1.88133 A28 1.92434 0.00008 -0.00003 0.00210 0.00207 1.92641 A29 1.91607 0.00005 -0.00000 0.00024 0.00023 1.91630 A30 1.93251 0.00006 -0.00001 0.00002 0.00001 1.93251 A31 1.93314 0.00009 0.00004 0.00229 0.00232 1.93546 A32 1.97994 -0.00044 -0.00010 -0.00284 -0.00294 1.97700 A33 1.89531 0.00015 -0.00004 0.00085 0.00080 1.89611 A34 1.96942 0.00021 0.00016 -0.00098 -0.00082 1.96860 A35 1.81216 -0.00015 -0.00011 0.00004 -0.00006 1.81210 A36 1.86316 0.00017 0.00005 0.00093 0.00098 1.86414 A37 2.01839 0.00017 0.00004 0.00182 0.00186 2.02025 A38 1.95160 -0.00005 -0.00008 -0.00250 -0.00259 1.94901 A39 1.89140 0.00000 0.00004 0.00028 0.00032 1.89172 A40 1.90485 -0.00007 0.00004 0.00082 0.00086 1.90571 A41 1.88368 0.00003 -0.00000 0.00038 0.00038 1.88406 A42 1.91376 -0.00001 0.00000 -0.00049 -0.00049 1.91326 A43 1.91829 0.00010 0.00001 0.00157 0.00158 1.91987 A44 1.86493 0.00020 0.00003 0.00125 0.00128 1.86621 A45 1.87729 -0.00001 0.00002 0.00033 0.00035 1.87765 A46 1.96657 0.00022 0.00021 -0.00035 -0.00014 1.96644 A47 1.91522 -0.00014 -0.00017 0.00163 0.00146 1.91668 A48 1.90147 -0.00015 -0.00013 -0.00138 -0.00151 1.89996 A49 1.91117 0.00011 0.00006 -0.00013 -0.00007 1.91109 A50 1.89168 -0.00002 0.00001 -0.00012 -0.00012 1.89157 A51 2.11754 0.00085 0.00009 0.00390 0.00399 2.12153 A52 1.99533 0.00056 0.00036 -0.00148 -0.00111 1.99422 A53 1.76501 -0.00016 -0.00051 0.00181 0.00129 1.76630 A54 1.84685 -0.00092 -0.00021 0.00090 0.00069 1.84754 A55 2.05946 -0.00065 0.00005 -0.00002 0.00003 2.05949 A56 1.99312 0.00004 -0.00035 0.00256 0.00220 1.99532 A57 1.77297 0.00110 0.00068 -0.00397 -0.00330 1.76967 A58 1.94303 -0.00004 0.00028 0.00111 0.00139 1.94443 A59 1.90397 0.00047 0.00008 0.00345 0.00353 1.90750 A60 1.89451 -0.00004 0.00000 0.00035 0.00035 1.89486 A61 1.89726 0.00026 0.00003 -0.00206 -0.00203 1.89523 D1 1.25877 -0.00004 0.00149 0.00520 0.00669 1.26546 D2 -1.88114 0.00006 0.00174 0.00422 0.00596 -1.87518 D3 -0.78192 -0.00002 0.00148 0.00406 0.00554 -0.77638 D4 2.36136 0.00009 0.00173 0.00308 0.00481 2.36616 D5 -2.90788 -0.00011 0.00145 0.00462 0.00607 -2.90181 D6 0.23540 -0.00000 0.00170 0.00364 0.00534 0.24074 D7 2.87191 -0.00013 -0.00004 0.00551 0.00548 2.87738 D8 0.23640 0.00007 -0.00030 0.00473 0.00443 0.24083 D9 -0.26797 -0.00003 0.00022 0.00451 0.00473 -0.26324 D10 -2.90348 0.00017 -0.00004 0.00373 0.00369 -2.89979 D11 1.36660 0.00016 0.00035 0.00789 0.00825 1.37485 D12 -2.83180 0.00030 0.00028 0.01254 0.01282 -2.81898 D13 -0.77768 0.00025 0.00026 0.01382 0.01408 -0.76361 D14 -2.27410 -0.00010 0.00057 0.00854 0.00912 -2.26498 D15 -0.18932 0.00004 0.00050 0.01319 0.01369 -0.17563 D16 1.86480 -0.00001 0.00048 0.01447 0.01495 1.87975 D17 3.10106 0.00007 0.00019 0.00943 0.00961 3.11067 D18 -1.03562 0.00032 0.00017 0.01421 0.01437 -1.02125 D19 1.07878 0.00003 0.00022 0.00722 0.00743 1.08621 D20 1.01412 0.00009 0.00021 0.00261 0.00282 1.01694 D21 -3.12256 0.00034 0.00019 0.00739 0.00758 -3.11497 D22 -1.00816 0.00005 0.00024 0.00040 0.00065 -1.00751 D23 -1.03093 -0.00002 0.00027 0.00303 0.00330 -1.02764 D24 1.11557 0.00023 0.00025 0.00781 0.00806 1.12363 D25 -3.05321 -0.00005 0.00030 0.00082 0.00112 -3.05209 D26 3.08604 -0.00000 -0.00025 -0.00130 -0.00156 3.08448 D27 1.01198 -0.00001 -0.00022 -0.00045 -0.00068 1.01130 D28 -1.07674 -0.00010 -0.00028 -0.00300 -0.00328 -1.08001 D29 -1.04042 0.00002 -0.00025 -0.00031 -0.00056 -1.04098 D30 -3.11448 0.00000 -0.00022 0.00053 0.00031 -3.11416 D31 1.08000 -0.00008 -0.00028 -0.00201 -0.00228 1.07771 D32 1.01423 0.00009 -0.00026 -0.00130 -0.00157 1.01266 D33 -1.05983 0.00008 -0.00023 -0.00046 -0.00069 -1.06052 D34 3.13465 -0.00001 -0.00029 -0.00300 -0.00329 3.13136 D35 -0.97512 0.00006 0.00002 0.00181 0.00183 -0.97329 D36 1.12804 0.00003 0.00005 0.00218 0.00223 1.13027 D37 -3.07786 0.00004 0.00005 0.00150 0.00156 -3.07630 D38 3.10008 -0.00005 -0.00004 0.00275 0.00271 3.10278 D39 -1.07995 -0.00008 -0.00000 0.00311 0.00311 -1.07685 D40 0.99733 -0.00007 -0.00000 0.00243 0.00243 0.99977 D41 1.04461 0.00004 -0.00010 0.00544 0.00534 1.04995 D42 -3.13542 0.00001 -0.00006 0.00581 0.00575 -3.12968 D43 -1.05813 0.00002 -0.00006 0.00513 0.00507 -1.05306 D44 -0.02051 -0.00023 -0.00045 -0.04921 -0.04965 -0.07016 D45 2.11199 -0.00026 -0.00047 -0.04742 -0.04789 2.06410 D46 -2.12487 -0.00011 -0.00044 -0.04645 -0.04690 -2.17177 D47 0.90542 -0.00003 -0.00021 -0.00353 -0.00374 0.90168 D48 -1.33008 -0.00003 -0.00037 -0.00180 -0.00217 -1.33225 D49 2.88471 -0.00007 -0.00034 -0.00179 -0.00213 2.88258 D50 -1.16253 0.00013 -0.00033 -0.00115 -0.00147 -1.16401 D51 2.88516 0.00013 -0.00049 0.00058 0.00009 2.88525 D52 0.81676 0.00008 -0.00046 0.00059 0.00014 0.81690 D53 2.98700 -0.00003 -0.00030 -0.00271 -0.00300 2.98400 D54 0.75150 -0.00004 -0.00046 -0.00098 -0.00144 0.75007 D55 -1.31689 -0.00008 -0.00042 -0.00097 -0.00139 -1.31828 D56 2.95427 0.00005 -0.00100 0.00981 0.00881 2.96307 D57 -1.21274 -0.00007 -0.00093 0.00813 0.00719 -1.20555 D58 0.91119 0.00008 -0.00096 0.00985 0.00889 0.92007 D59 -0.93172 0.00010 0.00015 0.00274 0.00290 -0.92882 D60 1.30949 -0.00025 0.00017 0.00000 0.00018 1.30966 D61 -2.96311 -0.00004 0.00024 0.00067 0.00092 -2.96219 D62 -3.02961 -0.00014 -0.00188 -0.01102 -0.01290 -3.04251 D63 1.15767 -0.00008 -0.00186 -0.00932 -0.01118 1.14649 D64 -0.95185 -0.00010 -0.00189 -0.01007 -0.01196 -0.96381 D65 1.03697 -0.00007 -0.00198 -0.01092 -0.01291 1.02406 D66 -1.05894 -0.00001 -0.00196 -0.00922 -0.01118 -1.07012 D67 3.11473 -0.00003 -0.00199 -0.00997 -0.01197 3.10276 D68 -0.94276 -0.00010 -0.00196 -0.01103 -0.01299 -0.95575 D69 -3.03867 -0.00004 -0.00194 -0.00932 -0.01127 -3.04994 D70 1.13500 -0.00006 -0.00198 -0.01008 -0.01205 1.12295 D71 1.02272 -0.00018 0.00007 -0.00286 -0.00279 1.01993 D72 3.10135 -0.00019 0.00007 -0.00375 -0.00369 3.09766 D73 -1.09255 -0.00005 0.00008 -0.00191 -0.00183 -1.09438 D74 2.99974 0.00017 0.00090 0.01126 0.01215 3.01189 D75 0.88323 0.00021 0.00098 0.01388 0.01486 0.89809 D76 -1.20319 0.00015 0.00097 0.01334 0.01431 -1.18888 D77 3.06787 -0.00004 -0.00369 0.00148 -0.00221 3.06566 D78 -1.07862 0.00013 -0.00350 0.00044 -0.00306 -1.08168 D79 0.98752 0.00008 -0.00353 -0.00060 -0.00413 0.98339 D80 -3.09460 -0.00030 -0.00036 -0.00123 -0.00159 -3.09619 D81 0.95672 0.00029 -0.00027 -0.00163 -0.00190 0.95482 D82 -0.88583 -0.00057 -0.00075 0.00177 0.00102 -0.88481 D83 2.86418 0.00056 0.00705 0.03725 0.04431 2.90850 D84 0.67464 0.00037 0.00697 0.03774 0.04471 0.71935 D85 -1.51838 -0.00015 0.00689 0.03761 0.04448 -1.47389 D86 -1.85058 0.00007 -0.00125 0.00126 0.00002 -1.85056 D87 0.35953 0.00011 -0.00118 0.00180 0.00062 0.36015 D88 2.59586 0.00013 -0.00083 0.00043 -0.00041 2.59545 Item Value Threshold Converged? Maximum Force 0.002575 0.002500 NO RMS Force 0.000435 0.001667 YES Maximum Displacement 0.066412 0.010000 NO RMS Displacement 0.015139 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516884 0.000000 3 O 2.399816 1.232351 0.000000 4 N 2.443212 1.363870 2.280708 0.000000 5 C 3.815500 2.479318 2.838917 1.465834 0.000000 6 C 4.688697 3.265223 3.257457 2.525727 1.544990 7 C 6.093058 4.629129 4.486570 3.838500 2.498883 8 C 6.704726 5.364407 5.508967 4.279425 2.920527 9 O 6.068614 4.868485 5.220548 3.691421 2.439751 10 C 4.782859 3.713731 4.304757 2.430352 1.535504 11 O 4.678200 3.916738 4.672322 2.767412 2.381334 12 C 7.326130 6.103289 6.391547 4.920252 3.816699 13 O 8.238223 7.113202 7.520801 5.835547 4.772106 14 P 9.364608 8.345626 8.831979 7.045546 6.144466 15 O 10.385003 9.423420 9.965183 8.087133 7.186554 16 O 8.660694 7.810628 8.431195 6.524120 5.919936 17 O 10.137513 9.016831 9.342819 7.812369 6.842118 18 O 6.254390 4.754885 4.365697 4.220685 2.865147 19 O 4.594109 3.173941 2.716159 3.021550 2.489576 20 H 1.095757 2.141198 2.800569 3.072529 4.302982 21 H 1.092786 2.135131 2.628553 3.233963 4.558526 22 H 1.094242 2.194343 3.299134 2.570513 4.028159 23 H 2.534710 2.029151 3.143941 1.012384 2.104622 24 H 4.055483 2.692142 2.747211 2.104439 1.095172 25 H 4.906426 3.663392 3.886236 2.777372 2.153297 26 H 6.816220 5.358901 5.115172 4.655744 3.448356 27 H 7.626695 6.256801 6.300394 5.231058 3.811630 28 H 4.966975 4.042184 4.766718 2.684701 2.167867 29 H 5.567528 4.870465 5.638470 3.681208 3.219849 30 H 6.712440 5.608287 6.031253 4.400521 3.564394 31 H 8.009614 6.728708 6.874476 5.652448 4.533891 32 H 9.368853 8.607059 9.277119 7.327713 6.816316 33 H 10.987478 9.832825 10.121537 8.625528 7.581144 34 H 7.218413 5.720920 5.296693 5.168018 3.777890 35 H 3.899009 2.474229 1.793122 2.673110 2.420033 6 7 8 9 10 6 C 0.000000 7 C 1.543112 0.000000 8 C 2.550820 1.545374 0.000000 9 O 2.883925 2.450700 1.429145 0.000000 10 C 2.487066 2.868845 2.406107 1.411914 0.000000 11 O 3.717526 4.133183 3.594900 2.273463 1.399144 12 C 3.231469 2.568822 1.530298 2.465512 3.102674 13 O 4.511857 3.798842 2.399287 2.844641 3.671389 14 P 5.799435 5.206076 3.933380 4.384482 5.019769 15 O 7.035466 6.372906 4.958219 5.171368 5.898850 16 O 5.601717 5.435729 4.380937 4.691077 4.869108 17 O 6.140436 5.403453 4.421247 5.286089 5.986704 18 O 2.378783 1.419925 2.435640 2.940694 3.461998 19 O 1.401727 2.411617 3.777490 4.204105 3.776580 20 H 5.357246 6.641893 7.211494 6.439676 5.215312 21 H 5.165395 6.628342 7.398094 6.912413 5.652944 22 H 4.961205 6.378170 6.784631 6.070271 4.693357 23 H 3.294718 4.502422 4.639187 3.834447 2.441408 24 H 2.165127 2.704650 3.231706 2.666908 2.146449 25 H 1.104214 2.153063 2.762597 3.185576 2.664863 26 H 2.152227 1.101124 2.180197 3.388728 3.838975 27 H 3.474212 2.161550 1.096076 1.998127 3.274795 28 H 2.722521 3.262384 2.700813 2.065846 1.106694 29 H 4.398389 4.597517 3.742565 2.365304 1.921889 30 H 3.013131 2.901508 2.196877 2.784563 2.898558 31 H 3.618992 2.778606 2.163186 3.397345 4.070247 32 H 6.518277 6.396630 5.347323 5.617138 5.746499 33 H 6.896797 6.013225 4.982016 5.848216 6.689382 34 H 3.227945 1.957387 2.670011 3.364238 4.166625 35 H 1.950734 3.043554 4.337083 4.491776 3.905456 11 12 13 14 15 11 O 0.000000 12 C 4.324355 0.000000 13 O 4.576335 1.442605 0.000000 14 P 5.849430 2.656314 1.599808 0.000000 15 O 6.477276 3.921008 2.581781 1.472992 0.000000 16 O 5.695857 2.981558 2.483761 1.614389 2.647409 17 O 7.025756 3.058726 2.573747 1.625861 2.604987 18 O 4.426495 3.789588 4.811765 6.321196 7.341547 19 O 4.859533 4.447804 5.805086 7.038251 8.330419 20 H 4.867351 7.979648 8.816466 10.017266 10.954451 21 H 5.693236 7.958795 8.971174 10.053349 11.151343 22 H 4.493649 7.231765 8.030819 9.032861 10.000526 23 H 2.396231 5.138965 5.856013 6.967039 7.901639 24 H 2.621574 4.435005 5.318599 6.804124 7.757580 25 H 3.964076 2.880734 4.186340 5.255201 6.573299 26 H 5.163871 2.698833 4.025273 5.239935 6.500820 27 H 4.262027 2.124435 2.557157 4.072986 4.902190 28 H 2.059514 2.809313 3.357542 4.460755 5.426639 29 H 0.971783 4.311109 4.248023 5.422811 5.862150 30 H 4.136328 1.093165 2.072595 2.921817 4.263740 31 H 5.352025 1.095728 2.082522 2.891955 4.225873 32 H 6.484859 3.940159 3.351299 2.165735 2.795627 33 H 7.675971 3.768537 3.109357 2.151367 2.618855 34 H 5.106626 3.975081 4.870228 6.349611 7.295276 35 H 4.759233 5.166599 6.449085 7.748287 8.981898 16 17 18 19 20 16 O 0.000000 17 O 2.507348 0.000000 18 O 6.712911 6.553896 0.000000 19 O 6.795563 7.185091 2.789745 0.000000 20 H 9.407986 10.867151 6.605923 5.280445 0.000000 21 H 9.281184 10.710185 6.805559 4.806299 1.765705 22 H 8.203290 9.898785 6.721486 5.097769 1.779679 23 H 6.345082 7.901858 4.964042 3.972064 3.088007 24 H 6.773591 7.492079 2.487560 2.790897 4.299535 25 H 4.820978 5.566015 3.323892 2.037288 5.719235 26 H 5.491359 5.101020 2.082129 2.625472 7.449610 27 H 4.881776 4.455082 2.582692 4.557224 8.051513 28 H 4.017526 5.454571 4.186712 4.031779 5.562403 29 H 5.364860 6.739574 4.953184 5.640739 5.741652 30 H 2.617198 3.426783 4.243581 4.226005 7.454371 31 H 3.333971 2.666053 3.999926 4.605282 8.712894 32 H 0.970038 2.884420 7.681818 7.683131 10.132121 33 H 3.309721 0.970662 7.050008 7.933955 11.681038 34 H 6.951499 6.455307 0.968993 3.609720 7.544126 35 H 7.482350 8.021898 3.083339 0.981515 4.485058 21 22 23 24 25 21 H 0.000000 22 H 1.783867 0.000000 23 H 3.461176 2.260069 0.000000 24 H 4.818737 4.465782 2.756899 0.000000 25 H 5.331235 4.976872 3.346729 3.057223 0.000000 26 H 7.227461 7.110443 5.355092 3.724360 2.453671 27 H 8.339057 7.756646 5.595640 3.882427 3.799345 28 H 5.765068 4.686293 2.520224 3.061484 2.426935 29 H 6.590456 5.282146 3.221592 3.468854 4.537646 30 H 7.303326 6.517635 4.539751 4.400822 2.341293 31 H 8.543433 7.981040 5.987218 5.108425 3.248058 32 H 9.969875 8.837742 7.081175 7.693907 5.688641 33 H 11.584593 10.769994 8.721576 8.150819 6.406667 34 H 7.767150 7.681704 5.874100 3.382927 4.064461 35 H 4.102314 4.554887 3.682751 2.492948 2.703782 26 27 28 29 30 26 H 0.000000 27 H 2.600190 0.000000 28 H 4.028534 3.684606 0.000000 29 H 5.587023 4.280902 2.339050 0.000000 30 H 3.066957 3.061479 2.263458 4.202081 0.000000 31 H 2.458976 2.479823 3.792613 5.387838 1.775094 32 H 6.416687 5.814980 4.849735 6.099253 3.556757 33 H 5.691066 4.816538 6.243206 7.328339 4.287496 34 H 2.290154 2.419465 4.867035 5.510938 4.630193 35 H 3.460130 5.095985 4.303200 5.632307 4.926900 31 32 33 34 35 31 H 0.000000 32 H 4.211570 0.000000 33 H 3.335819 3.562623 0.000000 34 H 4.026995 7.911462 6.832628 0.000000 35 H 5.445272 8.369874 8.769478 3.972112 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.180994 -1.971965 -0.787467 2 6 0 4.289344 -0.778161 -0.503338 3 8 0 4.742095 0.367855 -0.484596 4 7 0 2.974469 -1.057743 -0.272945 5 6 0 2.059038 -0.082402 0.326526 6 6 0 1.549731 0.991432 -0.660631 7 6 0 0.569717 1.911078 0.097669 8 6 0 -0.578396 1.101365 0.741393 9 8 0 -0.064235 0.021530 1.523728 10 6 0 0.836142 -0.841305 0.861657 11 8 0 1.277904 -1.794726 1.785475 12 6 0 -1.639396 0.651372 -0.265383 13 8 0 -2.709344 0.030933 0.477165 14 15 0 -4.046585 -0.471546 -0.243034 15 8 0 -5.056876 -1.025303 0.674774 16 8 0 -3.443128 -1.443836 -1.381782 17 8 0 -4.568761 0.783077 -1.135602 18 8 0 1.325703 2.577760 1.097772 19 8 0 2.548090 1.761349 -1.273286 20 1 0 5.823248 -2.152775 0.081728 21 1 0 5.830201 -1.731344 -1.632933 22 1 0 4.623537 -2.887266 -1.008443 23 1 0 2.742936 -2.027356 -0.096410 24 1 0 2.549960 0.413540 1.170586 25 1 0 0.979633 0.473480 -1.451835 26 1 0 0.157697 2.632486 -0.625024 27 1 0 -1.087102 1.737304 1.475004 28 1 0 0.320776 -1.340849 0.019264 29 1 0 0.485522 -2.178258 2.197052 30 1 0 -1.251964 -0.066303 -0.993290 31 1 0 -2.027390 1.519832 -0.809310 32 1 0 -4.135107 -1.994793 -1.780009 33 1 0 -5.344321 1.180189 -0.707826 34 1 0 0.778080 3.278357 1.482767 35 1 0 3.417153 1.503542 -0.896939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6774563 0.1532091 0.1432517 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1798.1126234446 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65528527 A.U. after 11 cycles Convg = 0.5416D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001565714 RMS 0.000342356 Step number 31 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.66D+00 RLast= 1.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00039 0.00155 0.00204 0.00263 0.00358 Eigenvalues --- 0.00644 0.00897 0.01206 0.01333 0.01414 Eigenvalues --- 0.01665 0.01965 0.02781 0.02940 0.03009 Eigenvalues --- 0.03158 0.03973 0.04476 0.04575 0.04854 Eigenvalues --- 0.04996 0.05213 0.05301 0.05595 0.05676 Eigenvalues --- 0.05907 0.06154 0.06461 0.06622 0.06975 Eigenvalues --- 0.07163 0.07304 0.07443 0.08035 0.09290 Eigenvalues --- 0.10811 0.11676 0.12786 0.13695 0.14016 Eigenvalues --- 0.14362 0.14597 0.15066 0.15392 0.15911 Eigenvalues --- 0.15980 0.16015 0.16029 0.16076 0.16214 Eigenvalues --- 0.16339 0.16921 0.17434 0.18365 0.19588 Eigenvalues --- 0.19739 0.20405 0.21663 0.21953 0.23279 Eigenvalues --- 0.24927 0.25000 0.25577 0.26235 0.26524 Eigenvalues --- 0.27106 0.27430 0.27962 0.34173 0.34244 Eigenvalues --- 0.34281 0.34310 0.34333 0.34404 0.34439 Eigenvalues --- 0.34584 0.34642 0.34691 0.37336 0.38460 Eigenvalues --- 0.38846 0.39859 0.41051 0.41466 0.42601 Eigenvalues --- 0.46080 0.50827 0.50961 0.51345 0.59889 Eigenvalues --- 0.60983 0.62297 0.71722 0.76900 0.80004 Eigenvalues --- 0.80635 0.95114 0.99422 1.020301000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.39178 -1.25604 -0.13574 Cosine: 0.988 > 0.500 Length: 1.041 GDIIS step was calculated using 3 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.05536264 RMS(Int)= 0.00243868 Iteration 2 RMS(Cart)= 0.00261185 RMS(Int)= 0.00001448 Iteration 3 RMS(Cart)= 0.00000715 RMS(Int)= 0.00001346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001346 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86649 0.00048 0.00429 0.00139 0.00568 2.87217 R2 2.07068 -0.00004 0.00005 0.00013 0.00017 2.07086 R3 2.06507 0.00000 -0.00025 -0.00025 -0.00051 2.06456 R4 2.06782 -0.00007 0.00009 -0.00012 -0.00003 2.06778 R5 2.32881 0.00024 -0.00222 -0.00073 -0.00295 2.32585 R6 2.57734 0.00011 0.00221 0.00086 0.00306 2.58040 R7 2.77002 0.00103 -0.00198 -0.00097 -0.00295 2.76707 R8 1.91313 0.00000 0.00022 -0.00018 0.00004 1.91317 R9 2.91961 0.00049 -0.00102 -0.00042 -0.00143 2.91818 R10 2.90168 -0.00040 -0.00173 -0.00102 -0.00276 2.89893 R11 2.06957 0.00014 -0.00006 0.00020 0.00014 2.06972 R12 2.91606 0.00042 0.00034 0.00155 0.00188 2.91794 R13 2.64888 -0.00019 -0.00069 0.00103 0.00034 2.64922 R14 2.08666 -0.00004 -0.00137 -0.00092 -0.00229 2.08437 R15 2.92033 -0.00011 0.00010 0.00037 0.00046 2.92080 R16 2.68327 -0.00001 0.00053 0.00033 0.00086 2.68413 R17 2.08082 -0.00002 0.00022 -0.00005 0.00016 2.08099 R18 2.70069 -0.00069 -0.00088 -0.00158 -0.00246 2.69823 R19 2.89184 -0.00012 0.00014 -0.00006 0.00008 2.89192 R20 2.07128 0.00001 0.00038 0.00008 0.00046 2.07174 R21 2.66813 -0.00003 0.00191 0.00125 0.00316 2.67129 R22 2.64400 -0.00057 -0.00307 -0.00163 -0.00470 2.63930 R23 2.09135 0.00010 0.00075 0.00021 0.00096 2.09231 R24 1.83640 0.00005 -0.00017 0.00010 -0.00006 1.83634 R25 2.72613 0.00067 0.00123 0.00104 0.00227 2.72840 R26 2.06578 0.00010 -0.00001 -0.00003 -0.00004 2.06574 R27 2.07063 0.00003 -0.00027 -0.00001 -0.00028 2.07035 R28 3.02320 -0.00145 -0.00474 -0.00430 -0.00903 3.01417 R29 2.78355 0.00093 0.00111 0.00038 0.00149 2.78505 R30 3.05075 0.00105 -0.00012 0.00101 0.00089 3.05165 R31 3.07243 0.00041 0.00118 0.00199 0.00318 3.07561 R32 1.83311 0.00110 0.00345 0.00103 0.00447 1.83758 R33 1.83428 0.00117 0.00377 0.00102 0.00479 1.83907 R34 1.83113 0.00002 0.00008 0.00010 0.00018 1.83131 R35 1.85479 -0.00009 -0.00216 -0.00101 -0.00317 1.85163 A1 1.90267 -0.00017 0.00011 0.00036 0.00047 1.90315 A2 1.89741 0.00013 -0.00015 0.00003 -0.00013 1.89729 A3 1.97869 -0.00004 -0.00224 -0.00108 -0.00333 1.97536 A4 1.87741 -0.00003 0.00171 0.00036 0.00207 1.87948 A5 1.89733 0.00010 0.00002 0.00006 0.00008 1.89741 A6 1.90773 0.00001 0.00076 0.00035 0.00111 1.90884 A7 2.11620 -0.00037 0.00314 0.00127 0.00440 2.12060 A8 2.02307 -0.00009 -0.00304 -0.00040 -0.00345 2.01962 A9 2.14391 0.00046 -0.00009 -0.00087 -0.00096 2.14295 A10 2.13502 0.00026 -0.00638 -0.00503 -0.01141 2.12362 A11 2.03339 -0.00048 0.00317 -0.00043 0.00275 2.03614 A12 2.00770 0.00010 0.00408 0.00495 0.00903 2.01673 A13 1.99001 0.00049 -0.00393 -0.00032 -0.00432 1.98569 A14 1.88708 -0.00047 0.00735 0.00474 0.01211 1.89919 A15 1.91406 -0.00005 -0.00312 -0.00114 -0.00428 1.90978 A16 1.87932 0.00002 0.00270 -0.00031 0.00238 1.88170 A17 1.90230 0.00001 -0.00200 -0.00051 -0.00252 1.89978 A18 1.88832 -0.00002 -0.00065 -0.00257 -0.00321 1.88511 A19 1.88557 -0.00028 0.00022 -0.00124 -0.00101 1.88455 A20 2.01112 0.00058 -0.00497 0.00106 -0.00395 2.00718 A21 1.87758 -0.00009 0.00357 0.00007 0.00361 1.88119 A22 1.91747 -0.00003 0.00687 0.00624 0.01313 1.93060 A23 1.87944 0.00010 0.00094 -0.00029 0.00066 1.88010 A24 1.88829 -0.00031 -0.00634 -0.00604 -0.01239 1.87590 A25 1.94364 -0.00005 -0.00133 -0.00097 -0.00232 1.94132 A26 1.86273 0.00004 -0.00327 0.00115 -0.00210 1.86064 A27 1.88133 -0.00000 0.00144 0.00009 0.00153 1.88286 A28 1.92641 0.00004 0.00278 0.00103 0.00381 1.93022 A29 1.91630 -0.00007 0.00027 -0.00064 -0.00036 1.91594 A30 1.93251 0.00004 -0.00002 -0.00065 -0.00068 1.93184 A31 1.93546 0.00012 0.00302 0.00180 0.00479 1.94025 A32 1.97700 -0.00036 -0.00374 -0.00282 -0.00655 1.97045 A33 1.89611 0.00012 0.00111 0.00069 0.00181 1.89792 A34 1.96860 0.00014 -0.00125 -0.00000 -0.00123 1.96737 A35 1.81210 -0.00011 -0.00005 -0.00074 -0.00080 1.81130 A36 1.86414 0.00012 0.00128 0.00129 0.00257 1.86672 A37 2.02025 0.00022 0.00236 0.00172 0.00408 2.02433 A38 1.94901 -0.00001 -0.00309 -0.00300 -0.00611 1.94290 A39 1.89172 0.00001 0.00036 0.00134 0.00170 1.89342 A40 1.90571 0.00003 0.00082 0.00242 0.00323 1.90895 A41 1.88406 -0.00007 0.00048 0.00011 0.00059 1.88465 A42 1.91326 0.00003 -0.00065 -0.00099 -0.00162 1.91164 A43 1.91987 0.00001 0.00215 0.00013 0.00227 1.92214 A44 1.86621 0.00015 0.00171 0.00144 0.00316 1.86937 A45 1.87765 -0.00007 0.00045 -0.00013 0.00033 1.87797 A46 1.96644 0.00023 -0.00038 0.00172 0.00133 1.96777 A47 1.91668 -0.00022 0.00239 -0.00136 0.00103 1.91771 A48 1.89996 -0.00006 -0.00219 -0.00076 -0.00296 1.89700 A49 1.91109 0.00012 0.00001 0.00017 0.00018 1.91127 A50 1.89157 -0.00000 -0.00030 0.00033 0.00003 1.89159 A51 2.12153 0.00035 0.00569 0.00296 0.00865 2.13019 A52 1.99422 0.00073 -0.00278 0.00180 -0.00097 1.99325 A53 1.76630 -0.00083 0.00059 -0.00707 -0.00646 1.75983 A54 1.84754 -0.00068 0.00332 0.00148 0.00479 1.85233 A55 2.05949 -0.00034 0.00252 0.00305 0.00557 2.06507 A56 1.99532 -0.00045 0.00264 -0.00326 -0.00062 1.99470 A57 1.76967 0.00157 -0.00664 0.00382 -0.00281 1.76686 A58 1.94443 -0.00014 0.00366 0.00226 0.00592 1.95035 A59 1.90750 0.00007 0.00501 0.00009 0.00511 1.91261 A60 1.89486 -0.00002 0.00048 0.00056 0.00104 1.89590 A61 1.89523 0.00080 -0.00259 0.00375 0.00116 1.89639 D1 1.26546 -0.00014 0.02117 0.01828 0.03945 1.30491 D2 -1.87518 0.00011 0.02097 0.02313 0.04410 -1.83108 D3 -0.77638 -0.00008 0.01915 0.01764 0.03679 -0.73959 D4 2.36616 0.00017 0.01895 0.02248 0.04144 2.40760 D5 -2.90181 -0.00016 0.01978 0.01790 0.03768 -2.86413 D6 0.24074 0.00008 0.01958 0.02274 0.04233 0.28306 D7 2.87738 -0.00015 0.00699 0.00082 0.00782 2.88520 D8 0.24083 0.00012 0.00379 0.00043 0.00422 0.24505 D9 -0.26324 0.00010 0.00678 0.00574 0.01253 -0.25072 D10 -2.89979 0.00037 0.00358 0.00536 0.00893 -2.89087 D11 1.37485 0.00065 0.00899 0.01992 0.02894 1.40379 D12 -2.81898 0.00065 0.01506 0.02265 0.03772 -2.78126 D13 -0.76361 0.00033 0.01678 0.02167 0.03843 -0.72518 D14 -2.26498 0.00023 0.01197 0.01893 0.03092 -2.23406 D15 -0.17563 0.00024 0.01804 0.02166 0.03969 -0.13593 D16 1.87975 -0.00009 0.01976 0.02067 0.04041 1.92016 D17 3.11067 -0.00021 0.01149 0.01150 0.02297 3.13364 D18 -1.02125 -0.00006 0.01717 0.01943 0.03659 -0.98466 D19 1.08621 -0.00014 0.00844 0.01243 0.02085 1.10706 D20 1.01694 0.00006 0.00280 0.00593 0.00874 1.02568 D21 -3.11497 0.00021 0.00848 0.01387 0.02236 -3.09262 D22 -1.00751 0.00013 -0.00025 0.00687 0.00662 -1.00090 D23 -1.02764 0.00007 0.00315 0.00942 0.01258 -1.01506 D24 1.12363 0.00022 0.00884 0.01736 0.02620 1.14983 D25 -3.05209 0.00014 0.00011 0.01036 0.01046 -3.04163 D26 3.08448 -0.00033 -0.00125 -0.00690 -0.00818 3.07630 D27 1.01130 -0.00025 -0.00023 -0.00609 -0.00634 1.00496 D28 -1.08001 -0.00028 -0.00352 -0.00845 -0.01200 -1.09201 D29 -1.04098 -0.00001 -0.00000 -0.00462 -0.00461 -1.04559 D30 -3.11416 0.00008 0.00102 -0.00381 -0.00277 -3.11693 D31 1.07771 0.00004 -0.00227 -0.00617 -0.00843 1.06928 D32 1.01266 -0.00000 -0.00125 -0.00675 -0.00801 1.00466 D33 -1.06052 0.00008 -0.00023 -0.00594 -0.00617 -1.06669 D34 3.13136 0.00005 -0.00352 -0.00830 -0.01183 3.11953 D35 -0.97329 0.00006 0.00276 0.00004 0.00282 -0.97047 D36 1.13027 0.00011 0.00331 0.00146 0.00480 1.13507 D37 -3.07630 0.00018 0.00230 0.00136 0.00368 -3.07262 D38 3.10278 -0.00045 0.00425 -0.00463 -0.00039 3.10239 D39 -1.07685 -0.00041 0.00481 -0.00321 0.00159 -1.07525 D40 0.99977 -0.00034 0.00379 -0.00331 0.00048 1.00024 D41 1.04995 -0.00013 0.00753 -0.00066 0.00686 1.05681 D42 -3.12968 -0.00008 0.00808 0.00077 0.00884 -3.12084 D43 -1.05306 -0.00001 0.00707 0.00066 0.00772 -1.04534 D44 -0.07016 -0.00017 -0.06103 -0.05829 -0.11928 -0.18944 D45 2.06410 -0.00015 -0.05894 -0.05426 -0.11316 1.95094 D46 -2.17177 -0.00022 -0.05762 -0.05462 -0.11231 -2.28408 D47 0.90168 0.00000 -0.00471 -0.00419 -0.00890 0.89278 D48 -1.33225 0.00000 -0.00250 -0.00339 -0.00588 -1.33813 D49 2.88258 -0.00000 -0.00254 -0.00372 -0.00626 2.87633 D50 -1.16401 -0.00004 -0.00159 -0.00567 -0.00726 -1.17127 D51 2.88525 -0.00004 0.00062 -0.00487 -0.00424 2.88101 D52 0.81690 -0.00005 0.00058 -0.00521 -0.00462 0.81227 D53 2.98400 -0.00008 -0.00358 -0.00511 -0.00869 2.97530 D54 0.75007 -0.00007 -0.00137 -0.00431 -0.00567 0.74440 D55 -1.31828 -0.00008 -0.00141 -0.00464 -0.00605 -1.32434 D56 2.96307 0.00004 0.01445 0.00621 0.02067 2.98375 D57 -1.20555 0.00003 0.01243 0.00634 0.01876 -1.18680 D58 0.92007 -0.00000 0.01463 0.00578 0.02042 0.94049 D59 -0.92882 0.00007 0.00362 0.00329 0.00693 -0.92189 D60 1.30966 -0.00021 0.00005 0.00096 0.00102 1.31068 D61 -2.96219 -0.00006 0.00095 0.00205 0.00302 -2.95917 D62 -3.04251 -0.00005 -0.01692 -0.01268 -0.02960 -3.07211 D63 1.14649 -0.00007 -0.01426 -0.01269 -0.02695 1.11954 D64 -0.96381 -0.00007 -0.01530 -0.01331 -0.02861 -0.99242 D65 1.02406 -0.00003 -0.01684 -0.01276 -0.02961 0.99445 D66 -1.07012 -0.00005 -0.01419 -0.01277 -0.02696 -1.09708 D67 3.10276 -0.00005 -0.01522 -0.01339 -0.02862 3.07414 D68 -0.95575 -0.00004 -0.01690 -0.01263 -0.02953 -0.98528 D69 -3.04994 -0.00006 -0.01424 -0.01264 -0.02688 -3.07682 D70 1.12295 -0.00006 -0.01528 -0.01327 -0.02854 1.09441 D71 1.01993 -0.00004 -0.00389 -0.00022 -0.00411 1.01582 D72 3.09766 -0.00008 -0.00497 -0.00028 -0.00525 3.09241 D73 -1.09438 -0.00010 -0.00245 -0.00063 -0.00309 -1.09748 D74 3.01189 0.00010 0.01626 0.01376 0.03002 3.04190 D75 0.89809 0.00015 0.01949 0.01653 0.03603 0.93412 D76 -1.18888 0.00015 0.01874 0.01759 0.03632 -1.15255 D77 3.06566 -0.00009 -0.00738 -0.02538 -0.03276 3.03290 D78 -1.08168 0.00011 -0.00886 -0.02383 -0.03270 -1.11438 D79 0.98339 0.00015 -0.01051 -0.02378 -0.03429 0.94910 D80 -3.09619 -0.00020 0.00189 -0.00346 -0.00156 -3.09775 D81 0.95482 0.00039 -0.00002 -0.00323 -0.00327 0.95155 D82 -0.88481 -0.00081 0.00597 -0.00530 0.00068 -0.88414 D83 2.90850 0.00040 0.08714 0.09484 0.18196 3.09046 D84 0.71935 0.00033 0.08868 0.09622 0.18490 0.90426 D85 -1.47389 -0.00012 0.08896 0.09547 0.18445 -1.28945 D86 -1.85056 -0.00009 0.02210 0.00174 0.02382 -1.82674 D87 0.36015 0.00001 0.02288 0.00297 0.02585 0.38601 D88 2.59545 0.00045 0.02279 0.00761 0.03041 2.62586 Item Value Threshold Converged? Maximum Force 0.001566 0.002500 YES RMS Force 0.000342 0.001667 YES Maximum Displacement 0.307894 0.010000 NO RMS Displacement 0.055322 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519888 0.000000 3 O 2.404127 1.230789 0.000000 4 N 2.444521 1.365491 2.280205 0.000000 5 C 3.812479 2.471524 2.823047 1.464271 0.000000 6 C 4.685574 3.265364 3.266196 2.520248 1.544232 7 C 6.083690 4.615992 4.463926 3.834910 2.498155 8 C 6.703851 5.354628 5.481576 4.281471 2.915587 9 O 6.066987 4.854753 5.182908 3.694508 2.434819 10 C 4.789841 3.711918 4.286744 2.438511 1.534046 11 O 4.683295 3.907893 4.639092 2.775836 2.379610 12 C 7.343965 6.112961 6.391574 4.930373 3.812986 13 O 8.232744 7.099757 7.497000 5.823277 4.749266 14 P 9.394343 8.362820 8.838219 7.058750 6.137708 15 O 10.382155 9.410265 9.940673 8.072827 7.157868 16 O 8.732336 7.864759 8.474027 6.568408 5.936787 17 O 10.204256 9.068559 9.384878 7.856357 6.858103 18 O 6.223327 4.716592 4.300958 4.209045 2.865511 19 O 4.561795 3.154246 2.729690 2.993812 2.485961 20 H 1.095850 2.144243 2.820664 3.056636 4.286642 21 H 1.092517 2.137467 2.623885 3.246555 4.559951 22 H 1.094224 2.194687 3.297094 2.572190 4.030905 23 H 2.537067 2.032293 3.143939 1.012407 2.108981 24 H 4.041273 2.664619 2.693698 2.100056 1.095247 25 H 4.923928 3.687433 3.925728 2.783410 2.154472 26 H 6.810898 5.353526 5.109749 4.652925 3.448375 27 H 7.616942 6.236566 6.256104 5.229210 3.805071 28 H 4.995049 4.063779 4.779218 2.704103 2.169360 29 H 5.566842 4.859579 5.606360 3.684760 3.220627 30 H 6.743337 5.630393 6.046195 4.417860 3.563452 31 H 8.046199 6.758588 6.899030 5.679046 4.545735 32 H 9.479670 8.685887 9.330455 7.401363 6.852140 33 H 11.031757 9.860725 10.136825 8.648702 7.575460 34 H 7.185207 5.681014 5.230445 5.154437 3.773256 35 H 3.920455 2.497767 1.829577 2.690309 2.424041 6 7 8 9 10 6 C 0.000000 7 C 1.544109 0.000000 8 C 2.549822 1.545619 0.000000 9 O 2.882115 2.453881 1.427841 0.000000 10 C 2.487441 2.875111 2.409490 1.413584 0.000000 11 O 3.715999 4.136562 3.594543 2.273299 1.396655 12 C 3.227129 2.563505 1.530338 2.463468 3.105669 13 O 4.497693 3.798281 2.400560 2.827625 3.647634 14 P 5.796304 5.203518 3.931300 4.374045 5.013858 15 O 7.019983 6.368160 4.951510 5.144003 5.866529 16 O 5.597808 5.426972 4.386483 4.712903 4.899643 17 O 6.164751 5.408853 4.417292 5.275504 5.998659 18 O 2.378105 1.420378 2.439422 2.953181 3.474181 19 O 1.401906 2.423622 3.784408 4.207432 3.774338 20 H 5.354356 6.628690 7.187107 6.404820 5.185481 21 H 5.172335 6.621107 7.407255 6.918169 5.673665 22 H 4.941691 6.367552 6.795949 6.094632 4.721306 23 H 3.284582 4.504749 4.651228 3.853994 2.460476 24 H 2.162654 2.695213 3.214821 2.653949 2.142838 25 H 1.103003 2.153545 2.764499 3.184116 2.665593 26 H 2.154311 1.101211 2.180210 3.389930 3.843099 27 H 3.474248 2.163283 1.096318 1.996588 3.276856 28 H 2.722263 3.267241 2.705546 2.066521 1.107203 29 H 4.400134 4.612952 3.756304 2.382290 1.921822 30 H 2.996190 2.883835 2.197832 2.794991 2.913951 31 H 3.636496 2.784972 2.163864 3.395239 4.081961 32 H 6.495150 6.360287 5.348366 5.674767 5.821026 33 H 6.906735 6.003034 4.958088 5.811740 6.677855 34 H 3.229696 1.958550 2.666505 3.365152 4.169842 35 H 1.950438 3.008204 4.309789 4.471283 3.907476 11 12 13 14 15 11 O 0.000000 12 C 4.325794 0.000000 13 O 4.548627 1.443807 0.000000 14 P 5.840207 2.659487 1.595029 0.000000 15 O 6.434523 3.922398 2.577545 1.473783 0.000000 16 O 5.739633 2.976665 2.473850 1.614862 2.652899 17 O 7.029584 3.071042 2.575947 1.627542 2.606557 18 O 4.437417 3.788223 4.820239 6.322159 7.342533 19 O 4.854624 4.446491 5.797660 7.038040 8.321205 20 H 4.823017 7.967770 8.770571 10.000367 10.896844 21 H 5.706103 8.001681 8.993790 10.121456 11.187170 22 H 4.541768 7.252469 8.035989 9.071916 10.013546 23 H 2.429107 5.151560 5.845601 6.981387 7.887365 24 H 2.620693 4.421230 5.290374 6.786895 7.720307 25 H 3.963140 2.879490 4.170354 5.255883 6.559976 26 H 5.165571 2.688996 4.027672 5.235728 6.501894 27 H 4.259516 2.126587 2.574328 4.072084 4.904352 28 H 2.059359 2.814064 3.328162 4.456692 5.393254 29 H 0.971750 4.318057 4.224398 5.411217 5.815243 30 H 4.155878 1.093142 2.071488 2.939113 4.273798 31 H 5.358320 1.095580 2.083582 2.884912 4.224312 32 H 6.603759 3.911954 3.357279 2.171856 2.863886 33 H 7.651865 3.770152 3.105620 2.158201 2.629909 34 H 5.106346 3.969479 4.879023 6.344886 7.294970 35 H 4.760854 5.154591 6.427318 7.745295 8.962472 16 17 18 19 20 16 O 0.000000 17 O 2.506130 0.000000 18 O 6.713321 6.549712 0.000000 19 O 6.780517 7.217589 2.801300 0.000000 20 H 9.437080 10.891009 6.580629 5.275855 0.000000 21 H 9.395369 10.819657 6.756816 4.772731 1.766900 22 H 8.279124 9.968344 6.702015 5.032304 1.779788 23 H 6.393169 7.945235 4.968754 3.936856 3.059640 24 H 6.784234 7.487417 2.479359 2.795615 4.281035 25 H 4.814950 5.605806 3.322803 2.027551 5.727187 26 H 5.462850 5.107450 2.082114 2.641792 7.445741 27 H 4.886867 4.433341 2.587397 4.569041 8.018219 28 H 4.049446 5.479670 4.196319 4.024808 5.547893 29 H 5.406085 6.737878 4.983894 5.640058 5.687371 30 H 2.628779 3.463267 4.232816 4.201814 7.455510 31 H 3.305860 2.668002 4.001902 4.629887 8.724312 32 H 0.972406 2.796009 7.663931 7.631450 10.209202 33 H 3.319888 0.973194 7.025148 7.957001 11.678564 34 H 6.943377 6.437785 0.969087 3.631550 7.513574 35 H 7.494865 8.044164 3.014420 0.979840 4.529369 21 22 23 24 25 21 H 0.000000 22 H 1.784334 0.000000 23 H 3.479028 2.272172 0.000000 24 H 4.791044 4.471525 2.770902 0.000000 25 H 5.376031 4.967152 3.336897 3.055978 0.000000 26 H 7.228337 7.092891 5.352503 3.717624 2.452940 27 H 8.333370 7.766032 5.608209 3.861674 3.802316 28 H 5.821505 4.724212 2.538657 3.060830 2.427359 29 H 6.601235 5.323179 3.241482 3.476536 4.533587 30 H 7.365019 6.545907 4.558058 4.392449 2.323871 31 H 8.607350 8.012893 6.012124 5.105860 3.273386 32 H 10.115302 8.961829 7.177402 7.726891 5.655134 33 H 11.671287 10.822371 8.746036 8.120171 6.436290 34 H 7.716910 7.661938 5.876187 3.366870 4.065945 35 H 4.116359 4.555962 3.698585 2.474382 2.726841 26 27 28 29 30 26 H 0.000000 27 H 2.604173 0.000000 28 H 4.030185 3.688565 0.000000 29 H 5.598605 4.298294 2.327503 0.000000 30 H 3.035800 3.064491 2.284107 4.223768 0.000000 31 H 2.463332 2.471839 3.808781 5.396075 1.774972 32 H 6.332633 5.814612 4.925242 6.231037 3.544907 33 H 5.689568 4.771124 6.249277 7.300087 4.315514 34 H 2.297662 2.415367 4.869944 5.532254 4.616183 35 H 3.431182 5.056479 4.320969 5.635686 4.918837 31 32 33 34 35 31 H 0.000000 32 H 4.120587 0.000000 33 H 3.331745 3.507264 0.000000 34 H 4.022221 7.878750 6.793375 0.000000 35 H 5.451241 8.364130 8.771086 3.907446 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.212780 -1.923891 -0.801563 2 6 0 4.303644 -0.748264 -0.483077 3 8 0 4.743655 0.397047 -0.385637 4 7 0 2.983514 -1.050460 -0.308437 5 6 0 2.052104 -0.101473 0.304742 6 6 0 1.543353 0.986683 -0.665690 7 6 0 0.569678 1.899882 0.110389 8 6 0 -0.575022 1.081886 0.750297 9 8 0 -0.063871 -0.016257 1.506297 10 6 0 0.832685 -0.872128 0.826669 11 8 0 1.274544 -1.839938 1.731517 12 6 0 -1.641419 0.657287 -0.261852 13 8 0 -2.693530 -0.010957 0.466910 14 15 0 -4.050808 -0.468324 -0.235036 15 8 0 -5.028307 -1.081674 0.681662 16 8 0 -3.477076 -1.361106 -1.452226 17 8 0 -4.608551 0.835536 -1.033638 18 8 0 1.336737 2.553486 1.111336 19 8 0 2.546981 1.746531 -1.282702 20 1 0 5.797346 -2.175732 0.090483 21 1 0 5.913723 -1.622953 -1.583682 22 1 0 4.666923 -2.814782 -1.126647 23 1 0 2.753765 -2.028820 -0.185978 24 1 0 2.536530 0.384271 1.158528 25 1 0 0.969777 0.485274 -1.463321 26 1 0 0.153158 2.631095 -0.599896 27 1 0 -1.076259 1.704615 1.500553 28 1 0 0.311755 -1.354431 -0.022986 29 1 0 0.483923 -2.252764 2.117253 30 1 0 -1.254031 -0.025447 -1.022618 31 1 0 -2.049338 1.540451 -0.765756 32 1 0 -4.193155 -1.765718 -1.970969 33 1 0 -5.358415 1.220091 -0.546885 34 1 0 0.789010 3.238981 1.522701 35 1 0 3.401330 1.552720 -0.843825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6865268 0.1528576 0.1429516 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1798.4637088221 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65544793 A.U. after 12 cycles Convg = 0.6624D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001472885 RMS 0.000273816 Step number 32 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.26D-01 RLast= 4.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00051 0.00136 0.00198 0.00261 0.00326 Eigenvalues --- 0.00630 0.00905 0.01202 0.01334 0.01413 Eigenvalues --- 0.01666 0.01956 0.02767 0.02937 0.03004 Eigenvalues --- 0.03138 0.03966 0.04472 0.04576 0.04855 Eigenvalues --- 0.04997 0.05171 0.05323 0.05589 0.05666 Eigenvalues --- 0.05898 0.06175 0.06470 0.06604 0.06970 Eigenvalues --- 0.07139 0.07292 0.07466 0.08035 0.09278 Eigenvalues --- 0.10817 0.11693 0.12809 0.13640 0.14037 Eigenvalues --- 0.14400 0.14561 0.15057 0.15381 0.15948 Eigenvalues --- 0.15983 0.16016 0.16069 0.16148 0.16225 Eigenvalues --- 0.16405 0.16932 0.17480 0.18420 0.19651 Eigenvalues --- 0.19741 0.20407 0.21668 0.21956 0.23504 Eigenvalues --- 0.24872 0.25153 0.25697 0.26123 0.26518 Eigenvalues --- 0.26895 0.27429 0.27824 0.34166 0.34242 Eigenvalues --- 0.34282 0.34311 0.34337 0.34415 0.34437 Eigenvalues --- 0.34584 0.34642 0.34691 0.37313 0.38493 Eigenvalues --- 0.39231 0.39862 0.41169 0.41578 0.42597 Eigenvalues --- 0.46069 0.50847 0.50961 0.51345 0.59946 Eigenvalues --- 0.61275 0.62294 0.71745 0.76899 0.80570 Eigenvalues --- 0.84176 0.96376 0.99569 1.030951000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.09632 -0.11524 -0.39820 0.41712 Cosine: 0.885 > 0.500 Length: 1.388 GDIIS step was calculated using 4 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.02408117 RMS(Int)= 0.00047277 Iteration 2 RMS(Cart)= 0.00064850 RMS(Int)= 0.00001576 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001575 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87217 -0.00085 0.00026 -0.00048 -0.00022 2.87196 R2 2.07086 -0.00001 -0.00037 -0.00005 -0.00042 2.07043 R3 2.06456 0.00003 0.00038 0.00007 0.00045 2.06501 R4 2.06778 -0.00008 -0.00007 -0.00016 -0.00023 2.06756 R5 2.32585 0.00147 -0.00005 0.00057 0.00051 2.32637 R6 2.58040 -0.00040 0.00046 0.00059 0.00105 2.58145 R7 2.76707 0.00070 -0.00025 0.00052 0.00027 2.76735 R8 1.91317 -0.00021 -0.00009 -0.00004 -0.00013 1.91304 R9 2.91818 0.00022 -0.00051 -0.00061 -0.00112 2.91706 R10 2.89893 -0.00021 -0.00095 -0.00138 -0.00233 2.89660 R11 2.06972 0.00012 0.00009 0.00020 0.00029 2.07001 R12 2.91794 -0.00002 0.00038 -0.00023 0.00016 2.91810 R13 2.64922 -0.00023 0.00008 -0.00086 -0.00078 2.64844 R14 2.08437 0.00007 -0.00057 -0.00037 -0.00094 2.08344 R15 2.92080 0.00005 0.00044 0.00054 0.00099 2.92179 R16 2.68413 -0.00020 0.00008 -0.00011 -0.00003 2.68409 R17 2.08099 -0.00000 -0.00005 0.00000 -0.00004 2.08094 R18 2.69823 -0.00019 -0.00056 0.00000 -0.00055 2.69768 R19 2.89192 0.00009 0.00007 0.00020 0.00027 2.89219 R20 2.07174 -0.00007 -0.00005 -0.00000 -0.00005 2.07169 R21 2.67129 -0.00004 0.00074 0.00048 0.00122 2.67250 R22 2.63930 0.00029 -0.00066 -0.00001 -0.00067 2.63863 R23 2.09231 -0.00012 0.00008 -0.00009 -0.00002 2.09230 R24 1.83634 0.00003 -0.00001 -0.00001 -0.00002 1.83632 R25 2.72840 -0.00024 0.00034 0.00016 0.00050 2.72890 R26 2.06574 -0.00005 -0.00000 -0.00005 -0.00005 2.06569 R27 2.07035 0.00008 0.00006 0.00013 0.00019 2.07053 R28 3.01417 0.00114 -0.00133 0.00151 0.00018 3.01435 R29 2.78505 -0.00043 0.00055 -0.00005 0.00050 2.78555 R30 3.05165 0.00076 0.00262 0.00119 0.00381 3.05545 R31 3.07561 -0.00018 -0.00068 0.00040 -0.00028 3.07533 R32 1.83758 -0.00110 0.00031 -0.00007 0.00024 1.83782 R33 1.83907 -0.00131 0.00010 -0.00025 -0.00015 1.83892 R34 1.83131 -0.00002 -0.00003 0.00003 -0.00000 1.83131 R35 1.85163 0.00043 -0.00044 -0.00015 -0.00059 1.85104 A1 1.90315 -0.00008 -0.00082 -0.00055 -0.00137 1.90178 A2 1.89729 0.00013 0.00010 0.00062 0.00072 1.89801 A3 1.97536 0.00006 0.00085 0.00028 0.00113 1.97650 A4 1.87948 -0.00009 -0.00056 -0.00055 -0.00111 1.87837 A5 1.89741 0.00003 0.00116 0.00041 0.00158 1.89899 A6 1.90884 -0.00006 -0.00082 -0.00026 -0.00108 1.90776 A7 2.12060 -0.00056 -0.00009 -0.00066 -0.00075 2.11985 A8 2.01962 0.00050 0.00067 0.00098 0.00166 2.02128 A9 2.14295 0.00006 -0.00059 -0.00031 -0.00090 2.14205 A10 2.12362 0.00002 -0.00415 -0.00523 -0.00946 2.11415 A11 2.03614 -0.00008 0.00023 -0.00125 -0.00110 2.03504 A12 2.01673 -0.00006 0.00136 -0.00147 -0.00020 2.01653 A13 1.98569 0.00023 -0.00105 -0.00064 -0.00171 1.98398 A14 1.89919 -0.00021 0.00338 0.00243 0.00582 1.90501 A15 1.90978 -0.00002 -0.00107 -0.00001 -0.00108 1.90870 A16 1.88170 -0.00004 -0.00005 -0.00096 -0.00103 1.88068 A17 1.89978 0.00005 -0.00018 0.00011 -0.00008 1.89970 A18 1.88511 -0.00001 -0.00101 -0.00097 -0.00197 1.88314 A19 1.88455 -0.00006 -0.00067 -0.00114 -0.00182 1.88274 A20 2.00718 0.00012 -0.00084 -0.00141 -0.00226 2.00492 A21 1.88119 0.00002 0.00089 0.00123 0.00210 1.88329 A22 1.93060 -0.00001 0.00401 0.00360 0.00762 1.93822 A23 1.88010 0.00001 -0.00002 0.00002 0.00001 1.88011 A24 1.87590 -0.00008 -0.00338 -0.00227 -0.00566 1.87024 A25 1.94132 -0.00006 -0.00101 -0.00207 -0.00310 1.93822 A26 1.86064 0.00011 -0.00001 0.00029 0.00030 1.86093 A27 1.88286 -0.00000 0.00020 0.00025 0.00045 1.88331 A28 1.93022 -0.00003 0.00065 0.00121 0.00186 1.93208 A29 1.91594 -0.00003 0.00012 0.00005 0.00017 1.91611 A30 1.93184 0.00002 0.00002 0.00024 0.00026 1.93210 A31 1.94025 -0.00005 0.00106 0.00067 0.00172 1.94197 A32 1.97045 -0.00009 -0.00167 -0.00107 -0.00273 1.96771 A33 1.89792 0.00003 0.00017 0.00046 0.00064 1.89856 A34 1.96737 0.00017 0.00023 0.00042 0.00067 1.96804 A35 1.81130 -0.00003 -0.00017 -0.00037 -0.00055 1.81076 A36 1.86672 -0.00003 0.00049 -0.00008 0.00041 1.86713 A37 2.02433 0.00010 0.00108 0.00085 0.00193 2.02626 A38 1.94290 -0.00004 -0.00213 -0.00226 -0.00441 1.93849 A39 1.89342 -0.00002 0.00042 0.00017 0.00059 1.89401 A40 1.90895 0.00013 0.00145 0.00175 0.00320 1.91214 A41 1.88465 0.00000 0.00019 0.00004 0.00024 1.88489 A42 1.91164 -0.00000 -0.00026 0.00011 -0.00015 1.91150 A43 1.92214 -0.00008 0.00034 0.00017 0.00050 1.92264 A44 1.86937 -0.00006 0.00050 0.00014 0.00064 1.87001 A45 1.87797 0.00005 0.00014 0.00035 0.00049 1.87846 A46 1.96777 0.00012 0.00072 -0.00003 0.00069 1.96846 A47 1.91771 -0.00024 -0.00102 -0.00036 -0.00138 1.91632 A48 1.89700 -0.00003 0.00003 0.00026 0.00028 1.89728 A49 1.91127 0.00007 -0.00033 -0.00020 -0.00052 1.91075 A50 1.89159 0.00003 0.00044 -0.00001 0.00043 1.89202 A51 2.13019 -0.00067 0.00035 -0.00180 -0.00145 2.12873 A52 1.99325 0.00023 0.00370 -0.00154 0.00215 1.99540 A53 1.75983 -0.00037 0.00305 0.00001 0.00301 1.76285 A54 1.85233 0.00003 -0.00682 0.00190 -0.00491 1.84742 A55 2.06507 0.00016 -0.00707 0.00212 -0.00495 2.06012 A56 1.99470 -0.00065 0.00119 -0.00126 -0.00010 1.99460 A57 1.76686 0.00065 0.00608 -0.00095 0.00509 1.77195 A58 1.95035 -0.00010 -0.00477 -0.00027 -0.00505 1.94530 A59 1.91261 -0.00074 0.00011 -0.00347 -0.00335 1.90925 A60 1.89590 -0.00008 0.00013 -0.00009 0.00003 1.89594 A61 1.89639 -0.00034 -0.00057 -0.00390 -0.00447 1.89192 D1 1.30491 -0.00010 -0.03279 -0.00071 -0.03350 1.27142 D2 -1.83108 0.00001 -0.03483 -0.00160 -0.03643 -1.86751 D3 -0.73959 -0.00001 -0.03172 -0.00010 -0.03181 -0.77140 D4 2.40760 0.00009 -0.03377 -0.00098 -0.03475 2.37285 D5 -2.86413 -0.00008 -0.03132 -0.00039 -0.03170 -2.89583 D6 0.28306 0.00003 -0.03336 -0.00128 -0.03464 0.24842 D7 2.88520 -0.00027 0.00259 -0.00738 -0.00478 2.88042 D8 0.24505 0.00003 0.00764 0.01035 0.01797 0.26301 D9 -0.25072 -0.00016 0.00050 -0.00828 -0.00776 -0.25848 D10 -2.89087 0.00013 0.00555 0.00945 0.01499 -2.87588 D11 1.40379 0.00040 0.01029 0.01118 0.02148 1.42527 D12 -2.78126 0.00034 0.01193 0.01126 0.02318 -2.75808 D13 -0.72518 0.00019 0.01208 0.01149 0.02356 -0.70162 D14 -2.23406 0.00011 0.00503 -0.00629 -0.00125 -2.23531 D15 -0.13593 0.00005 0.00668 -0.00621 0.00046 -0.13548 D16 1.92016 -0.00010 0.00682 -0.00598 0.00083 1.92099 D17 3.13364 -0.00004 0.00782 0.00873 0.01654 -3.13301 D18 -0.98466 -0.00003 0.01195 0.01156 0.02351 -0.96115 D19 1.10706 -0.00003 0.00772 0.00866 0.01638 1.12344 D20 1.02568 0.00012 0.00424 0.00675 0.01099 1.03667 D21 -3.09262 0.00013 0.00838 0.00958 0.01796 -3.07466 D22 -1.00090 0.00013 0.00415 0.00668 0.01083 -0.99007 D23 -1.01506 0.00012 0.00556 0.00836 0.01392 -1.00113 D24 1.14983 0.00014 0.00969 0.01119 0.02089 1.17072 D25 -3.04163 0.00013 0.00547 0.00829 0.01376 -3.02787 D26 3.07630 -0.00015 -0.00357 -0.00400 -0.00757 3.06873 D27 1.00496 -0.00012 -0.00280 -0.00282 -0.00562 0.99934 D28 -1.09201 -0.00009 -0.00430 -0.00416 -0.00847 -1.10049 D29 -1.04559 -0.00003 -0.00284 -0.00389 -0.00672 -1.05231 D30 -3.11693 0.00000 -0.00207 -0.00271 -0.00477 -3.12170 D31 1.06928 0.00002 -0.00357 -0.00405 -0.00762 1.06166 D32 1.00466 -0.00000 -0.00361 -0.00479 -0.00840 0.99626 D33 -1.06669 0.00003 -0.00285 -0.00361 -0.00645 -1.07314 D34 3.11953 0.00006 -0.00435 -0.00495 -0.00930 3.11022 D35 -0.97047 -0.00008 -0.00041 -0.00317 -0.00356 -0.97403 D36 1.13507 -0.00009 -0.00020 -0.00271 -0.00289 1.13218 D37 -3.07262 -0.00000 -0.00007 -0.00214 -0.00219 -3.07482 D38 3.10239 -0.00018 -0.00159 -0.00304 -0.00462 3.09777 D39 -1.07525 -0.00018 -0.00138 -0.00258 -0.00396 -1.07921 D40 1.00024 -0.00010 -0.00125 -0.00201 -0.00326 0.99699 D41 1.05681 -0.00008 0.00028 -0.00231 -0.00203 1.05478 D42 -3.12084 -0.00009 0.00049 -0.00185 -0.00136 -3.12220 D43 -1.04534 -0.00001 0.00062 -0.00128 -0.00067 -1.04601 D44 -0.18944 -0.00007 -0.03536 -0.03019 -0.06553 -0.25497 D45 1.95094 -0.00008 -0.03370 -0.02989 -0.06357 1.88737 D46 -2.28408 -0.00011 -0.03345 -0.02923 -0.06272 -2.34680 D47 0.89278 0.00007 -0.00231 -0.00075 -0.00306 0.88973 D48 -1.33813 -0.00005 -0.00215 -0.00102 -0.00316 -1.34129 D49 2.87633 0.00002 -0.00185 -0.00057 -0.00242 2.87391 D50 -1.17127 -0.00000 -0.00209 -0.00057 -0.00265 -1.17392 D51 2.88101 -0.00012 -0.00193 -0.00084 -0.00276 2.87825 D52 0.81227 -0.00005 -0.00163 -0.00039 -0.00201 0.81026 D53 2.97530 0.00001 -0.00263 -0.00171 -0.00434 2.97097 D54 0.74440 -0.00011 -0.00247 -0.00198 -0.00444 0.73995 D55 -1.32434 -0.00004 -0.00217 -0.00153 -0.00370 -1.32804 D56 2.98375 0.00004 -0.00492 0.00847 0.00355 2.98730 D57 -1.18680 0.00001 -0.00577 0.00683 0.00105 -1.18575 D58 0.94049 -0.00003 -0.00516 0.00787 0.00271 0.94320 D59 -0.92189 -0.00007 0.00188 0.00158 0.00346 -0.91843 D60 1.31068 -0.00009 0.00068 0.00104 0.00173 1.31241 D61 -2.95917 -0.00006 0.00128 0.00093 0.00221 -2.95696 D62 -3.07211 0.00002 -0.00579 -0.01072 -0.01652 -3.08863 D63 1.11954 -0.00005 -0.00636 -0.01126 -0.01762 1.10193 D64 -0.99242 -0.00000 -0.00668 -0.01096 -0.01765 -1.01006 D65 0.99445 0.00002 -0.00604 -0.01111 -0.01714 0.97731 D66 -1.09708 -0.00005 -0.00660 -0.01164 -0.01824 -1.11532 D67 3.07414 -0.00000 -0.00692 -0.01135 -0.01827 3.05588 D68 -0.98528 -0.00002 -0.00624 -0.01084 -0.01707 -1.00236 D69 -3.07682 -0.00008 -0.00681 -0.01137 -0.01817 -3.09499 D70 1.09441 -0.00004 -0.00712 -0.01107 -0.01820 1.07621 D71 1.01582 0.00009 -0.00032 -0.00021 -0.00053 1.01529 D72 3.09241 0.00005 -0.00094 -0.00130 -0.00224 3.09017 D73 -1.09748 -0.00004 -0.00057 -0.00100 -0.00158 -1.09906 D74 3.04190 -0.00005 0.00465 0.00114 0.00579 3.04769 D75 0.93412 0.00001 0.00685 0.00374 0.01060 0.94472 D76 -1.15255 0.00005 0.00686 0.00348 0.01034 -1.14221 D77 3.03290 -0.00002 0.01009 0.01652 0.02662 3.05952 D78 -1.11438 0.00014 0.01107 0.01684 0.02791 -1.08647 D79 0.94910 0.00020 0.01142 0.01687 0.02829 0.97739 D80 -3.09775 -0.00001 -0.01272 -0.00186 -0.01460 -3.11235 D81 0.95155 -0.00009 -0.00832 -0.00360 -0.01188 0.93967 D82 -0.88414 -0.00067 -0.01393 -0.00311 -0.01705 -0.90119 D83 3.09046 0.00002 -0.06157 -0.00281 -0.06433 3.02612 D84 0.90426 -0.00009 -0.06433 -0.00212 -0.06645 0.83780 D85 -1.28945 0.00012 -0.06618 -0.00106 -0.06729 -1.35673 D86 -1.82674 -0.00005 -0.06552 0.01681 -0.04866 -1.87540 D87 0.38601 -0.00018 -0.06516 0.01540 -0.04975 0.33625 D88 2.62586 0.00011 -0.06886 0.01660 -0.05230 2.57356 Item Value Threshold Converged? Maximum Force 0.001473 0.002500 YES RMS Force 0.000274 0.001667 YES Maximum Displacement 0.107683 0.010000 NO RMS Displacement 0.024117 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519774 0.000000 3 O 2.403755 1.231060 0.000000 4 N 2.446151 1.366047 2.280378 0.000000 5 C 3.809508 2.465588 2.812659 1.464416 0.000000 6 C 4.687154 3.267003 3.268497 2.518462 1.543641 7 C 6.076569 4.605869 4.444411 3.832713 2.496094 8 C 6.702523 5.346709 5.461133 4.283084 2.912026 9 O 6.062110 4.842859 5.158155 3.695296 2.430642 10 C 4.792696 3.708346 4.274945 2.442678 1.532813 11 O 4.680343 3.898628 4.621256 2.778610 2.378808 12 C 7.361222 6.120581 6.388419 4.940184 3.812930 13 O 8.235837 7.093355 7.480717 5.819767 4.737837 14 P 9.386427 8.347044 8.817803 7.040352 6.115078 15 O 10.358758 9.382186 9.909709 8.044110 7.129662 16 O 8.717299 7.839265 8.445091 6.535735 5.899110 17 O 10.218790 9.075474 9.388508 7.857680 6.853519 18 O 6.195966 4.688037 4.256574 4.199194 2.861735 19 O 4.546335 3.145793 2.735963 2.977776 2.483329 20 H 1.095626 2.142973 2.806482 3.071635 4.292639 21 H 1.092757 2.138075 2.633038 3.239206 4.551237 22 H 1.094105 2.195283 3.300050 2.571035 4.027948 23 H 2.540676 2.032067 3.142574 1.012336 2.108932 24 H 4.028179 2.647550 2.665605 2.099518 1.095402 25 H 4.945164 3.707187 3.948292 2.790315 2.155172 26 H 6.808351 5.348753 5.098485 4.651700 3.446958 27 H 7.607423 6.220907 6.225010 5.227559 3.799673 28 H 5.015709 4.075822 4.784169 2.716024 2.170631 29 H 5.565031 4.851139 5.588881 3.687309 3.220113 30 H 6.773455 5.648349 6.053300 4.434394 3.567171 31 H 8.075166 6.778016 6.908214 5.698633 4.554018 32 H 9.454416 8.655409 9.303849 7.359099 6.809622 33 H 11.063483 9.890459 10.168616 8.671729 7.599433 34 H 7.156342 5.651275 5.183341 5.144898 3.768791 35 H 3.929836 2.510094 1.847151 2.696773 2.423904 6 7 8 9 10 6 C 0.000000 7 C 1.544191 0.000000 8 C 2.547616 1.546142 0.000000 9 O 2.879165 2.455523 1.427549 0.000000 10 C 2.485036 2.877788 2.411238 1.414228 0.000000 11 O 3.714059 4.138722 3.595303 2.273736 1.396301 12 C 3.223834 2.561733 1.530480 2.463897 3.109283 13 O 4.487910 3.798503 2.401315 2.819822 3.636282 14 P 5.778691 5.204214 3.932816 4.360366 4.988127 15 O 7.001185 6.373529 4.956890 5.129229 5.833251 16 O 5.559974 5.409666 4.378065 4.693069 4.864362 17 O 6.166678 5.423276 4.425454 5.269738 5.987665 18 O 2.378423 1.420361 2.441412 2.958544 3.478635 19 O 1.401493 2.429711 3.786754 4.207917 3.770215 20 H 5.359889 6.622945 7.189274 6.407460 5.199887 21 H 5.165892 6.606627 7.399190 6.908006 5.670178 22 H 4.947930 6.368996 6.803170 6.093805 4.724655 23 H 3.283205 4.506635 4.658358 3.859474 2.467308 24 H 2.162191 2.686003 3.202027 2.643271 2.140405 25 H 1.102507 2.153265 2.760391 3.177213 2.659649 26 H 2.154703 1.101188 2.180781 3.390834 3.844782 27 H 3.472765 2.164196 1.096292 1.995907 3.277641 28 H 2.718684 3.269565 2.708336 2.066967 1.107195 29 H 4.398378 4.618427 3.761037 2.387603 1.921933 30 H 2.985275 2.874095 2.198420 2.803904 2.926858 31 H 3.646205 2.789082 2.163053 3.394311 4.089965 32 H 6.467234 6.357378 5.345481 5.644352 5.770873 33 H 6.942569 6.060223 5.003651 5.835196 6.689055 34 H 3.230202 1.958556 2.668265 3.369945 4.173779 35 H 1.946857 2.984381 4.290656 4.457052 3.904684 11 12 13 14 15 11 O 0.000000 12 C 4.329266 0.000000 13 O 4.535953 1.444072 0.000000 14 P 5.810073 2.658733 1.595126 0.000000 15 O 6.392256 3.923903 2.579633 1.474048 0.000000 16 O 5.703782 2.974063 2.478564 1.616876 2.650961 17 O 7.012847 3.071490 2.571143 1.627392 2.606564 18 O 4.441948 3.787876 4.824716 6.329384 7.357484 19 O 4.850879 4.443139 5.790115 7.021956 8.305495 20 H 4.836304 7.989140 8.779784 9.999443 10.881585 21 H 5.699613 8.010295 8.989738 10.106371 11.157935 22 H 4.532978 7.281320 8.048089 9.071602 9.993610 23 H 2.433063 5.168308 5.847189 6.964613 7.856720 24 H 2.621341 4.412761 5.273216 6.762236 7.692231 25 H 3.957717 2.874233 4.154963 5.229383 6.529851 26 H 5.166952 2.684881 4.029853 5.242007 6.515023 27 H 4.258830 2.127003 2.583501 4.088805 4.929952 28 H 2.059396 2.819614 3.314659 4.423438 5.349681 29 H 0.971737 4.322979 4.212601 5.379305 5.769228 30 H 4.172114 1.093116 2.071903 2.926382 4.263392 31 H 5.363924 1.095680 2.083511 2.894530 4.234664 32 H 6.540281 3.921280 3.357349 2.170382 2.835656 33 H 7.652603 3.797733 3.120218 2.155690 2.618384 34 H 5.110092 3.968758 4.887530 6.361254 7.322918 35 H 4.760587 5.142631 6.410020 7.723831 8.938641 16 17 18 19 20 16 O 0.000000 17 O 2.512799 0.000000 18 O 6.700486 6.569394 0.000000 19 O 6.736762 7.224521 2.811489 0.000000 20 H 9.431406 10.908808 6.552738 5.264339 0.000000 21 H 9.370340 10.828066 6.723559 4.747867 1.766196 22 H 8.274279 9.992235 6.682819 5.019485 1.780517 23 H 6.364564 7.947395 4.963499 3.919849 3.081880 24 H 6.746257 7.478673 2.467891 2.801699 4.274954 25 H 4.768804 5.600593 3.322608 2.022702 5.751588 26 H 5.449174 5.128764 2.082265 2.648517 7.442642 27 H 4.892995 4.451339 2.589756 4.574934 8.010261 28 H 4.006885 5.462964 4.199827 4.015816 5.580187 29 H 5.371884 6.716896 4.994362 5.636925 5.702183 30 H 2.611250 3.450475 4.226564 4.183491 7.492366 31 H 3.318561 2.679707 4.002353 4.641652 8.753366 32 H 0.972532 2.833475 7.662139 7.602105 10.189688 33 H 3.312585 0.973117 7.093952 8.002665 11.714406 34 H 6.939832 6.464160 0.969085 3.643515 7.482258 35 H 7.457769 8.042136 2.976656 0.979527 4.535761 21 22 23 24 25 21 H 0.000000 22 H 1.783748 0.000000 23 H 3.472966 2.269787 0.000000 24 H 4.776119 4.457627 2.770515 0.000000 25 H 5.388475 4.994490 3.342655 3.055816 0.000000 26 H 7.217582 7.100790 5.355145 3.709971 2.453429 27 H 8.318178 7.765753 5.612474 3.845161 3.799272 28 H 5.832925 4.748634 2.555183 3.060558 2.419696 29 H 6.595524 5.315846 3.245246 3.477877 4.525763 30 H 7.383051 6.589647 4.584817 4.389676 2.308462 31 H 8.628990 8.055586 6.037730 5.102360 3.286378 32 H 10.084573 8.942502 7.130574 7.683651 5.621800 33 H 11.698299 10.857311 8.763720 8.144810 6.457616 34 H 7.682329 7.642495 5.871658 3.353192 4.065970 35 H 4.121247 4.570016 3.705143 2.468368 2.736809 26 27 28 29 30 26 H 0.000000 27 H 2.606729 0.000000 28 H 4.031139 3.690879 0.000000 29 H 5.602674 4.303498 2.324154 0.000000 30 H 3.017404 3.065450 2.301356 4.241817 0.000000 31 H 2.467189 2.464144 3.821146 5.400896 1.775306 32 H 6.343898 5.826980 4.867346 6.161614 3.539363 33 H 5.756918 4.834095 6.246942 7.292265 4.320715 34 H 2.298789 2.418002 4.873507 5.542992 4.609286 35 H 3.408858 5.031434 4.324107 5.634760 4.907476 31 32 33 34 35 31 H 0.000000 32 H 4.160052 0.000000 33 H 3.373157 3.512437 0.000000 34 H 4.018615 7.889309 6.874176 0.000000 35 H 5.448864 8.338574 8.804008 3.868984 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.216531 -1.915943 -0.786939 2 6 0 4.297898 -0.748035 -0.467850 3 8 0 4.733241 0.396938 -0.345300 4 7 0 2.974241 -1.054145 -0.325318 5 6 0 2.040776 -0.109277 0.291434 6 6 0 1.534598 0.982392 -0.675451 7 6 0 0.577286 1.904649 0.110375 8 6 0 -0.570211 1.093741 0.755538 9 8 0 -0.065787 -0.014732 1.500348 10 6 0 0.819550 -0.875906 0.811437 11 8 0 1.257660 -1.851821 1.708825 12 6 0 -1.647857 0.688373 -0.252790 13 8 0 -2.692150 0.005405 0.474087 14 15 0 -4.041172 -0.469422 -0.232387 15 8 0 -5.007211 -1.114715 0.674907 16 8 0 -3.455438 -1.339952 -1.462582 17 8 0 -4.621483 0.838815 -1.007088 18 8 0 1.359216 2.547924 1.106471 19 8 0 2.542355 1.723750 -1.307113 20 1 0 5.809305 -2.156055 0.102646 21 1 0 5.910279 -1.612079 -1.574657 22 1 0 4.678647 -2.813952 -1.105255 23 1 0 2.745550 -2.033272 -0.207697 24 1 0 2.524954 0.373100 1.147466 25 1 0 0.949071 0.488095 -1.468138 26 1 0 0.162265 2.641592 -0.594811 27 1 0 -1.059299 1.716278 1.513888 28 1 0 0.289598 -1.348858 -0.037885 29 1 0 0.465863 -2.266416 2.090192 30 1 0 -1.269272 0.021593 -1.031880 31 1 0 -2.061502 1.582007 -0.733236 32 1 0 -4.165784 -1.795423 -1.946082 33 1 0 -5.403925 1.173243 -0.534968 34 1 0 0.821161 3.236300 1.525709 35 1 0 3.386330 1.561333 -0.837219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6885321 0.1534120 0.1433260 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1799.5844317573 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65548555 A.U. after 11 cycles Convg = 0.7017D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001261529 RMS 0.000244618 Step number 33 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.35D-01 RLast= 2.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00066 0.00145 0.00227 0.00263 0.00343 Eigenvalues --- 0.00639 0.00912 0.01202 0.01339 0.01412 Eigenvalues --- 0.01665 0.01865 0.02712 0.02906 0.02990 Eigenvalues --- 0.03124 0.03961 0.04471 0.04569 0.04856 Eigenvalues --- 0.04950 0.05087 0.05311 0.05587 0.05667 Eigenvalues --- 0.05916 0.06163 0.06472 0.06621 0.06962 Eigenvalues --- 0.07122 0.07292 0.07455 0.08031 0.09241 Eigenvalues --- 0.10742 0.11698 0.12803 0.13449 0.14020 Eigenvalues --- 0.14211 0.14500 0.14998 0.15170 0.15943 Eigenvalues --- 0.15966 0.16006 0.16054 0.16072 0.16211 Eigenvalues --- 0.16410 0.16904 0.17446 0.18391 0.19619 Eigenvalues --- 0.19772 0.20415 0.21874 0.21976 0.23176 Eigenvalues --- 0.24426 0.25061 0.25647 0.25771 0.26496 Eigenvalues --- 0.26802 0.27555 0.27732 0.34189 0.34237 Eigenvalues --- 0.34290 0.34316 0.34329 0.34416 0.34441 Eigenvalues --- 0.34583 0.34644 0.34695 0.37656 0.38384 Eigenvalues --- 0.39197 0.40035 0.41147 0.41514 0.42902 Eigenvalues --- 0.46399 0.50889 0.50964 0.51345 0.58602 Eigenvalues --- 0.60257 0.62298 0.71593 0.76914 0.80137 Eigenvalues --- 0.85774 0.93820 0.99088 1.029021000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.12848 0.12710 -0.99165 1.01038 -0.27430 Cosine: 0.894 > 0.500 Length: 1.535 GDIIS step was calculated using 5 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.02559278 RMS(Int)= 0.00067595 Iteration 2 RMS(Cart)= 0.00071965 RMS(Int)= 0.00001187 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001187 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87196 -0.00084 -0.00066 -0.00156 -0.00222 2.86974 R2 2.07043 0.00005 0.00029 0.00016 0.00045 2.07088 R3 2.06501 -0.00001 -0.00030 -0.00006 -0.00036 2.06465 R4 2.06756 -0.00002 -0.00003 -0.00005 -0.00008 2.06748 R5 2.32637 0.00081 0.00032 0.00100 0.00132 2.32769 R6 2.58145 -0.00029 -0.00041 0.00001 -0.00040 2.58105 R7 2.76735 0.00035 0.00032 0.00142 0.00174 2.76909 R8 1.91304 -0.00008 -0.00005 0.00016 0.00012 1.91315 R9 2.91706 0.00030 0.00035 0.00019 0.00054 2.91759 R10 2.89660 0.00013 0.00050 -0.00021 0.00029 2.89689 R11 2.07001 -0.00004 0.00004 0.00001 0.00005 2.07006 R12 2.91810 -0.00000 0.00015 -0.00024 -0.00009 2.91801 R13 2.64844 0.00033 0.00032 -0.00050 -0.00018 2.64825 R14 2.08344 0.00003 0.00032 -0.00002 0.00031 2.08374 R15 2.92179 0.00007 -0.00014 0.00060 0.00046 2.92225 R16 2.68409 -0.00018 -0.00007 -0.00048 -0.00055 2.68354 R17 2.08094 0.00002 -0.00003 0.00011 0.00008 2.08103 R18 2.69768 -0.00006 0.00004 -0.00018 -0.00014 2.69754 R19 2.89219 0.00011 -0.00007 0.00063 0.00056 2.89275 R20 2.07169 -0.00003 -0.00002 -0.00013 -0.00014 2.07155 R21 2.67250 0.00008 -0.00043 0.00007 -0.00036 2.67214 R22 2.63863 0.00042 0.00054 0.00056 0.00110 2.63973 R23 2.09230 -0.00015 -0.00015 -0.00038 -0.00053 2.09177 R24 1.83632 0.00003 0.00007 -0.00002 0.00005 1.83637 R25 2.72890 -0.00035 -0.00012 -0.00010 -0.00022 2.72868 R26 2.06569 -0.00008 -0.00001 -0.00033 -0.00035 2.06534 R27 2.07053 0.00005 0.00003 0.00017 0.00020 2.07074 R28 3.01435 0.00082 0.00066 0.00106 0.00172 3.01607 R29 2.78555 -0.00051 -0.00049 -0.00021 -0.00070 2.78484 R30 3.05545 -0.00023 -0.00133 0.00031 -0.00102 3.05443 R31 3.07533 -0.00027 0.00096 0.00052 0.00148 3.07681 R32 1.83782 -0.00121 -0.00059 -0.00071 -0.00130 1.83652 R33 1.83892 -0.00126 -0.00053 -0.00079 -0.00132 1.83760 R34 1.83131 -0.00001 0.00004 -0.00011 -0.00006 1.83124 R35 1.85104 0.00044 0.00039 0.00071 0.00111 1.85214 A1 1.90178 0.00001 0.00060 -0.00072 -0.00012 1.90166 A2 1.89801 0.00001 0.00005 0.00063 0.00067 1.89868 A3 1.97650 0.00009 -0.00047 0.00033 -0.00015 1.97635 A4 1.87837 -0.00007 0.00010 -0.00045 -0.00035 1.87802 A5 1.89899 -0.00004 -0.00075 -0.00029 -0.00104 1.89795 A6 1.90776 -0.00001 0.00051 0.00046 0.00096 1.90872 A7 2.11985 -0.00033 -0.00024 -0.00121 -0.00145 2.11840 A8 2.02128 0.00036 0.00014 0.00143 0.00156 2.02284 A9 2.14205 -0.00003 0.00010 -0.00022 -0.00012 2.14193 A10 2.11415 0.00031 0.00186 -0.00180 0.00006 2.11421 A11 2.03504 -0.00013 -0.00113 -0.00044 -0.00158 2.03347 A12 2.01653 -0.00018 -0.00033 -0.00334 -0.00367 2.01286 A13 1.98398 0.00013 0.00133 -0.00045 0.00094 1.98491 A14 1.90501 -0.00008 -0.00197 0.00042 -0.00157 1.90344 A15 1.90870 -0.00002 0.00100 -0.00019 0.00083 1.90953 A16 1.88068 -0.00005 -0.00075 -0.00038 -0.00113 1.87954 A17 1.89970 0.00003 0.00037 0.00043 0.00082 1.90051 A18 1.88314 -0.00002 -0.00014 0.00020 0.00005 1.88319 A19 1.88274 -0.00002 -0.00013 0.00020 0.00005 1.88279 A20 2.00492 0.00013 0.00177 -0.00076 0.00104 2.00596 A21 1.88329 -0.00001 -0.00119 0.00034 -0.00081 1.88247 A22 1.93822 -0.00007 -0.00166 0.00025 -0.00143 1.93679 A23 1.88011 -0.00005 -0.00026 -0.00062 -0.00089 1.87922 A24 1.87024 0.00001 0.00136 0.00057 0.00194 1.87218 A25 1.93822 0.00004 0.00038 -0.00068 -0.00028 1.93794 A26 1.86093 0.00009 0.00110 -0.00031 0.00077 1.86171 A27 1.88331 -0.00002 -0.00037 -0.00019 -0.00057 1.88274 A28 1.93208 -0.00007 -0.00053 -0.00019 -0.00071 1.93137 A29 1.91611 -0.00002 -0.00035 0.00079 0.00043 1.91655 A30 1.93210 -0.00001 -0.00020 0.00055 0.00036 1.93245 A31 1.94197 0.00001 -0.00069 -0.00031 -0.00098 1.94099 A32 1.96771 -0.00001 0.00086 -0.00090 -0.00004 1.96767 A33 1.89856 -0.00003 -0.00006 -0.00028 -0.00034 1.89822 A34 1.96804 0.00003 0.00015 0.00119 0.00133 1.96937 A35 1.81076 0.00000 -0.00017 0.00005 -0.00011 1.81064 A36 1.86713 -0.00000 -0.00019 0.00031 0.00013 1.86726 A37 2.02626 0.00001 -0.00056 -0.00036 -0.00092 2.02534 A38 1.93849 -0.00002 0.00082 -0.00147 -0.00063 1.93787 A39 1.89401 0.00005 0.00010 0.00001 0.00012 1.89412 A40 1.91214 0.00010 -0.00016 0.00091 0.00076 1.91290 A41 1.88489 -0.00003 -0.00019 0.00036 0.00017 1.88506 A42 1.91150 -0.00001 0.00001 0.00027 0.00026 1.91176 A43 1.92264 -0.00009 -0.00062 -0.00010 -0.00071 1.92193 A44 1.87001 -0.00005 -0.00020 -0.00029 -0.00048 1.86952 A45 1.87846 -0.00006 -0.00019 0.00013 -0.00006 1.87840 A46 1.96846 0.00002 0.00014 0.00121 0.00135 1.96981 A47 1.91632 -0.00011 -0.00027 -0.00214 -0.00241 1.91392 A48 1.89728 0.00009 0.00021 0.00001 0.00021 1.89750 A49 1.91075 0.00004 0.00026 0.00092 0.00118 1.91193 A50 1.89202 0.00003 -0.00014 -0.00009 -0.00023 1.89179 A51 2.12873 -0.00048 -0.00065 -0.00125 -0.00189 2.12684 A52 1.99540 0.00049 -0.00164 0.00173 0.00011 1.99551 A53 1.76285 -0.00095 -0.00464 -0.00311 -0.00773 1.75512 A54 1.84742 0.00019 0.00487 0.00060 0.00547 1.85289 A55 2.06012 0.00023 0.00577 0.00163 0.00740 2.06752 A56 1.99460 -0.00078 -0.00264 -0.00369 -0.00632 1.98828 A57 1.77195 0.00085 -0.00176 0.00298 0.00125 1.77320 A58 1.94530 0.00005 0.00334 0.00264 0.00598 1.95128 A59 1.90925 -0.00049 -0.00152 -0.00235 -0.00387 1.90538 A60 1.89594 -0.00000 -0.00001 -0.00048 -0.00049 1.89544 A61 1.89192 0.00019 0.00169 -0.00262 -0.00093 1.89099 D1 1.27142 -0.00007 0.02483 0.00986 0.03469 1.30610 D2 -1.86751 0.00001 0.02783 0.01037 0.03820 -1.82931 D3 -0.77140 -0.00000 0.02436 0.01044 0.03480 -0.73661 D4 2.37285 0.00008 0.02736 0.01095 0.03831 2.41116 D5 -2.89583 -0.00006 0.02399 0.00919 0.03318 -2.86265 D6 0.24842 0.00003 0.02699 0.00970 0.03670 0.28512 D7 2.88042 -0.00015 -0.00392 -0.01108 -0.01500 2.86541 D8 0.26301 -0.00008 -0.00469 0.00136 -0.00332 0.25969 D9 -0.25848 -0.00006 -0.00087 -0.01055 -0.01143 -0.26991 D10 -2.87588 0.00000 -0.00164 0.00188 0.00025 -2.87563 D11 1.42527 0.00014 -0.00095 0.00020 -0.00078 1.42449 D12 -2.75808 0.00010 -0.00244 -0.00029 -0.00272 -2.76080 D13 -0.70162 0.00003 -0.00319 0.00009 -0.00309 -0.70471 D14 -2.23531 0.00009 -0.00044 -0.01130 -0.01176 -2.24707 D15 -0.13548 0.00005 -0.00192 -0.01179 -0.01370 -0.14917 D16 1.92099 -0.00002 -0.00268 -0.01141 -0.01407 1.90692 D17 -3.13301 -0.00008 -0.00288 0.00112 -0.00175 -3.13476 D18 -0.96115 -0.00009 -0.00393 0.00107 -0.00285 -0.96400 D19 1.12344 -0.00001 -0.00189 0.00156 -0.00031 1.12313 D20 1.03667 -0.00003 -0.00070 0.00114 0.00044 1.03711 D21 -3.07466 -0.00005 -0.00175 0.00109 -0.00066 -3.07532 D22 -0.99007 0.00004 0.00029 0.00159 0.00188 -0.98819 D23 -1.00113 0.00000 -0.00032 0.00089 0.00056 -1.00057 D24 1.17072 -0.00001 -0.00137 0.00084 -0.00054 1.17019 D25 -3.02787 0.00007 0.00067 0.00133 0.00200 -3.02587 D26 3.06873 -0.00009 -0.00007 -0.00139 -0.00144 3.06729 D27 0.99934 -0.00006 -0.00039 -0.00097 -0.00135 0.99798 D28 -1.10049 -0.00005 0.00037 -0.00140 -0.00102 -1.10150 D29 -1.05231 -0.00000 -0.00004 -0.00192 -0.00198 -1.05429 D30 -3.12170 0.00002 -0.00037 -0.00150 -0.00189 -3.12359 D31 1.06166 0.00003 0.00039 -0.00193 -0.00155 1.06011 D32 0.99626 -0.00001 -0.00008 -0.00152 -0.00159 0.99467 D33 -1.07314 0.00001 -0.00041 -0.00110 -0.00150 -1.07464 D34 3.11022 0.00003 0.00035 -0.00153 -0.00116 3.10906 D35 -0.97403 0.00003 -0.00066 0.00021 -0.00046 -0.97449 D36 1.13218 0.00002 -0.00038 -0.00060 -0.00100 1.13117 D37 -3.07482 0.00004 -0.00022 -0.00023 -0.00047 -3.07528 D38 3.09777 -0.00008 -0.00170 0.00086 -0.00084 3.09694 D39 -1.07921 -0.00009 -0.00142 0.00004 -0.00138 -1.08059 D40 0.99699 -0.00007 -0.00126 0.00042 -0.00084 0.99614 D41 1.05478 -0.00002 -0.00226 0.00040 -0.00185 1.05293 D42 -3.12220 -0.00003 -0.00198 -0.00042 -0.00239 -3.12459 D43 -1.04601 -0.00001 -0.00182 -0.00004 -0.00185 -1.04786 D44 -0.25497 -0.00000 0.01396 0.00087 0.01479 -0.24018 D45 1.88737 0.00002 0.01375 0.00077 0.01450 1.90187 D46 -2.34680 -0.00007 0.01323 0.00050 0.01379 -2.33301 D47 0.88973 0.00003 0.00109 0.00021 0.00130 0.89103 D48 -1.34129 -0.00001 0.00076 -0.00041 0.00035 -1.34094 D49 2.87391 0.00002 0.00051 -0.00006 0.00044 2.87435 D50 -1.17392 -0.00005 -0.00018 0.00116 0.00097 -1.17295 D51 2.87825 -0.00009 -0.00051 0.00054 0.00002 2.87827 D52 0.81026 -0.00007 -0.00077 0.00089 0.00011 0.81037 D53 2.97097 0.00002 0.00065 0.00005 0.00070 2.97167 D54 0.73995 -0.00002 0.00032 -0.00057 -0.00025 0.73970 D55 -1.32804 0.00000 0.00006 -0.00022 -0.00016 -1.32819 D56 2.98730 -0.00001 0.00369 -0.00569 -0.00200 2.98530 D57 -1.18575 0.00005 0.00453 -0.00681 -0.00227 -1.18802 D58 0.94320 -0.00003 0.00360 -0.00557 -0.00196 0.94124 D59 -0.91843 -0.00006 -0.00075 -0.00223 -0.00299 -0.92142 D60 1.31241 -0.00004 -0.00003 -0.00274 -0.00278 1.30963 D61 -2.95696 -0.00003 -0.00028 -0.00178 -0.00207 -2.95903 D62 -3.08863 0.00007 0.00191 -0.00531 -0.00340 -3.09203 D63 1.10193 -0.00001 0.00169 -0.00614 -0.00445 1.09748 D64 -1.01006 0.00003 0.00196 -0.00532 -0.00337 -1.01343 D65 0.97731 0.00005 0.00199 -0.00512 -0.00314 0.97418 D66 -1.11532 -0.00003 0.00177 -0.00595 -0.00418 -1.11950 D67 3.05588 0.00000 0.00204 -0.00514 -0.00310 3.05277 D68 -1.00236 0.00003 0.00222 -0.00597 -0.00376 -1.00611 D69 -3.09499 -0.00005 0.00200 -0.00681 -0.00481 -3.09980 D70 1.07621 -0.00001 0.00227 -0.00599 -0.00373 1.07248 D71 1.01529 0.00009 0.00092 0.00285 0.00377 1.01906 D72 3.09017 0.00012 0.00141 0.00223 0.00365 3.09382 D73 -1.09906 -0.00001 0.00056 0.00248 0.00305 -1.09601 D74 3.04769 -0.00006 -0.00184 0.00273 0.00090 3.04859 D75 0.94472 -0.00005 -0.00278 0.00428 0.00149 0.94621 D76 -1.14221 0.00003 -0.00231 0.00379 0.00148 -1.14073 D77 3.05952 0.00004 -0.01201 -0.01220 -0.02421 3.03531 D78 -1.08647 0.00007 -0.01183 -0.01065 -0.02248 -1.10895 D79 0.97739 0.00018 -0.01172 -0.01023 -0.02195 0.95544 D80 -3.11235 -0.00002 0.00718 -0.00519 0.00201 -3.11035 D81 0.93967 0.00009 0.00432 -0.00601 -0.00172 0.93795 D82 -0.90119 -0.00054 0.00642 -0.00831 -0.00187 -0.90306 D83 3.02612 0.00004 0.05708 0.03506 0.09212 3.11824 D84 0.83780 0.00002 0.05927 0.03428 0.09355 0.93136 D85 -1.35673 0.00020 0.06040 0.03564 0.09606 -1.26067 D86 -1.87540 -0.00016 0.04441 0.00189 0.04629 -1.82911 D87 0.33625 0.00008 0.04423 0.00206 0.04629 0.38254 D88 2.57356 0.00052 0.04857 0.00403 0.05262 2.62618 Item Value Threshold Converged? Maximum Force 0.001262 0.002500 YES RMS Force 0.000245 0.001667 YES Maximum Displacement 0.160304 0.010000 NO RMS Displacement 0.025538 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518602 0.000000 3 O 2.402323 1.231759 0.000000 4 N 2.446154 1.365834 2.280715 0.000000 5 C 3.808239 2.466254 2.814641 1.465338 0.000000 6 C 4.691959 3.268404 3.266099 2.520236 1.543924 7 C 6.078974 4.607837 4.445631 3.834224 2.496332 8 C 6.702281 5.347790 5.463600 4.283554 2.912263 9 O 6.057723 4.842814 5.161786 3.694748 2.430096 10 C 4.789540 3.708325 4.277910 2.442182 1.532968 11 O 4.671796 3.898512 4.627924 2.777133 2.379497 12 C 7.363218 6.120520 6.387444 4.940065 3.813221 13 O 8.232291 7.090166 7.479012 5.816052 4.735710 14 P 9.401939 8.357717 8.824889 7.052245 6.124384 15 O 10.367804 9.389174 9.915762 8.051590 7.136116 16 O 8.746148 7.857175 8.454185 6.556623 5.914604 17 O 10.246190 9.094092 9.399712 7.878039 6.866660 18 O 6.196428 4.691900 4.263233 4.201451 2.861941 19 O 4.556711 3.150113 2.732079 2.981968 2.484312 20 H 1.095862 2.142036 2.817738 3.056420 4.273842 21 H 1.092567 2.137404 2.621687 3.249484 4.559057 22 H 1.094063 2.194106 3.296282 2.576051 4.034014 23 H 2.539742 2.030967 3.142352 1.012398 2.107478 24 H 4.023586 2.650086 2.674100 2.100942 1.095429 25 H 4.952844 3.707804 3.943456 2.791320 2.154926 26 H 6.812832 5.350264 5.097002 4.653012 3.447004 27 H 7.605991 6.222488 6.229307 5.228159 3.799867 28 H 5.016691 4.075598 4.784021 2.716072 2.171118 29 H 5.556397 4.850768 5.595339 3.685565 3.220580 30 H 6.778418 5.648512 6.050258 4.435579 3.568984 31 H 8.080435 6.779552 6.907268 5.700183 4.554857 32 H 9.495549 8.676958 9.307396 7.387857 6.827865 33 H 11.064446 9.881141 10.150130 8.665016 7.581469 34 H 7.156650 5.655314 5.190393 5.147306 3.769436 35 H 3.928520 2.506231 1.838747 2.693118 2.422494 6 7 8 9 10 6 C 0.000000 7 C 1.544145 0.000000 8 C 2.547534 1.546386 0.000000 9 O 2.878559 2.454849 1.427475 0.000000 10 C 2.484364 2.877132 2.410317 1.414036 0.000000 11 O 3.714344 4.139463 3.595420 2.274190 1.396884 12 C 3.223655 2.562146 1.530778 2.465172 3.108230 13 O 4.486287 3.798860 2.401417 2.819678 3.632330 14 P 5.783192 5.202942 3.932051 4.368097 4.999060 15 O 7.004013 6.373133 4.956873 5.135538 5.840631 16 O 5.561416 5.402165 4.374535 4.708138 4.886179 17 O 6.177796 5.421538 4.421944 5.273268 6.000834 18 O 2.378838 1.420068 2.440783 2.956305 3.477889 19 O 1.401396 2.428405 3.785912 4.206946 3.770190 20 H 5.352192 6.610534 7.168298 6.378571 5.172629 21 H 5.185129 6.621275 7.412112 6.913657 5.678121 22 H 4.953565 6.374865 6.809696 6.100451 4.732059 23 H 3.286792 4.507470 4.657128 3.854993 2.463694 24 H 2.163064 2.686747 3.202520 2.642005 2.140598 25 H 1.102669 2.152670 2.758587 3.175409 2.657132 26 H 2.154270 1.101232 2.181348 3.390658 3.844000 27 H 3.472537 2.164103 1.096216 1.995704 3.277013 28 H 2.717508 3.267842 2.705991 2.066775 1.106917 29 H 4.398104 4.618702 3.760642 2.388437 1.922138 30 H 2.984583 2.873547 2.199495 2.808273 2.929030 31 H 3.647067 2.788867 2.161637 3.394020 4.089101 32 H 6.450959 6.328003 5.333450 5.672283 5.809645 33 H 6.925565 6.025505 4.965528 5.803163 6.671821 34 H 3.230126 1.957945 2.668140 3.368948 4.173842 35 H 1.946575 2.989211 4.294108 4.458342 3.903473 11 12 13 14 15 11 O 0.000000 12 C 4.328405 0.000000 13 O 4.531378 1.443957 0.000000 14 P 5.822828 2.658050 1.596035 0.000000 15 O 6.401175 3.923379 2.580197 1.473675 0.000000 16 O 5.733595 2.961398 2.470934 1.616337 2.656030 17 O 7.025713 3.078743 2.577800 1.628177 2.601615 18 O 4.443150 3.787628 4.824588 6.325895 7.355542 19 O 4.852266 4.442101 5.788156 7.024194 8.306709 20 H 4.799688 7.969998 8.751543 9.989957 10.863508 21 H 5.697452 8.030878 9.004215 10.142168 11.185884 22 H 4.539377 7.287656 8.051032 9.094971 10.011829 23 H 2.422719 5.169561 5.842958 6.981298 7.866669 24 H 2.622684 4.413342 5.271757 6.769363 7.697578 25 H 3.955665 2.872050 4.150741 5.234009 6.531450 26 H 5.167445 2.685574 4.031401 5.237345 6.512530 27 H 4.259546 2.127302 2.585491 4.082584 4.926920 28 H 2.059187 2.816717 3.308325 4.436433 5.357411 29 H 0.971764 4.321204 4.206904 5.392071 5.778289 30 H 4.174498 1.092933 2.071818 2.934800 4.268566 31 H 5.363154 1.095786 2.084338 2.885524 4.228903 32 H 6.603944 3.891332 3.355390 2.173416 2.877039 33 H 7.634314 3.780199 3.103798 2.153224 2.615277 34 H 5.112540 3.968524 4.888702 6.354193 7.319056 35 H 4.760355 5.143558 6.409664 7.728008 8.941852 16 17 18 19 20 16 O 0.000000 17 O 2.514271 0.000000 18 O 6.694274 6.559344 0.000000 19 O 6.733574 7.233612 2.811391 0.000000 20 H 9.439067 10.911090 6.540286 5.270414 0.000000 21 H 9.420119 10.878943 6.729658 4.771644 1.766007 22 H 8.310776 10.027428 6.688691 5.025646 1.780012 23 H 6.397389 7.974374 4.961910 3.926625 3.056132 24 H 6.760185 7.485023 2.468766 2.803345 4.253808 25 H 4.768248 5.618593 3.322546 2.024153 5.745487 26 H 5.431419 5.125047 2.082293 2.646076 7.434623 27 H 4.884327 4.434226 2.588730 4.573696 7.987656 28 H 4.031656 5.483782 4.198195 4.015412 5.557485 29 H 5.404170 6.728174 4.995207 5.637614 5.664101 30 H 2.608282 3.473691 4.226017 4.181323 7.477376 31 H 3.290857 2.678227 4.000708 4.641453 8.739284 32 H 0.971845 2.791164 7.638786 7.572248 10.215926 33 H 3.323431 0.972416 7.045047 7.984801 11.686569 34 H 6.928372 6.445659 0.969052 3.642134 7.469327 35 H 7.457475 8.052333 2.986627 0.980112 4.535322 21 22 23 24 25 21 H 0.000000 22 H 1.784169 0.000000 23 H 3.485287 2.280883 0.000000 24 H 4.773697 4.462993 2.765354 0.000000 25 H 5.416715 5.000624 3.348731 3.056092 0.000000 26 H 7.236945 7.105945 5.357552 3.710636 2.452928 27 H 8.327797 7.772304 5.609991 3.845643 3.797449 28 H 5.850150 4.757604 2.557449 3.060850 2.416409 29 H 6.594140 5.322322 3.235865 3.479150 4.522693 30 H 7.408781 6.597528 4.590554 4.391643 2.305306 31 H 8.654226 8.063496 6.041478 5.102819 3.286877 32 H 10.141046 8.996648 7.183330 7.701806 5.599521 33 H 11.723330 10.870347 8.764772 8.115438 6.453561 34 H 7.687824 7.648654 5.870112 3.354799 4.065175 35 H 4.126600 4.564576 3.702164 2.471839 2.734451 26 27 28 29 30 26 H 0.000000 27 H 2.607060 0.000000 28 H 4.029082 3.688735 0.000000 29 H 5.602649 4.303945 2.323022 0.000000 30 H 3.015371 3.066212 2.302297 4.243666 0.000000 31 H 2.467707 2.461054 3.819444 5.398941 1.775099 32 H 6.289452 5.809852 4.909137 6.237813 3.517489 33 H 5.724344 4.776920 6.243652 7.273591 4.325674 34 H 2.297785 2.417684 4.872113 5.545244 4.608330 35 H 3.412992 5.036633 4.320632 5.634494 4.905129 31 32 33 34 35 31 H 0.000000 32 H 4.094608 0.000000 33 H 3.350591 3.501972 0.000000 34 H 4.015722 7.857472 6.814524 0.000000 35 H 5.451474 8.318248 8.785499 3.878762 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.230045 -1.901446 -0.781153 2 6 0 4.303700 -0.737568 -0.475502 3 8 0 4.733610 0.410881 -0.359426 4 7 0 2.981512 -1.048949 -0.332800 5 6 0 2.044893 -0.109820 0.290092 6 6 0 1.533573 0.986140 -0.669661 7 6 0 0.572149 1.898793 0.122242 8 6 0 -0.572002 1.078025 0.761436 9 8 0 -0.061382 -0.031960 1.499600 10 6 0 0.826099 -0.884921 0.803661 11 8 0 1.267483 -1.867324 1.693239 12 6 0 -1.647463 0.674431 -0.250381 13 8 0 -2.686568 -0.022344 0.470575 14 15 0 -4.046282 -0.470410 -0.234936 15 8 0 -5.007625 -1.132508 0.664600 16 8 0 -3.466759 -1.305143 -1.491884 17 8 0 -4.635680 0.858420 -0.968269 18 8 0 1.349881 2.538385 1.123565 19 8 0 2.536783 1.737904 -1.296025 20 1 0 5.794159 -2.154573 0.123621 21 1 0 5.948963 -1.588519 -1.542032 22 1 0 4.701325 -2.794576 -1.127200 23 1 0 2.758813 -2.028790 -0.209241 24 1 0 2.526618 0.368269 1.149939 25 1 0 0.949062 0.493735 -1.464497 26 1 0 0.154434 2.638572 -0.578438 27 1 0 -1.064132 1.693367 1.523571 28 1 0 0.297490 -1.352989 -0.048835 29 1 0 0.476712 -2.287963 2.070159 30 1 0 -1.265786 0.018391 -1.036790 31 1 0 -2.065899 1.571164 -0.721048 32 1 0 -4.179643 -1.679886 -2.035803 33 1 0 -5.385231 1.201772 -0.452638 34 1 0 0.808483 3.222427 1.545508 35 1 0 3.384384 1.566107 -0.834856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6903710 0.1530912 0.1430818 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1799.2739736452 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65549921 A.U. after 11 cycles Convg = 0.5221D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000697911 RMS 0.000152244 Step number 34 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.48D-01 RLast= 2.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00099 0.00126 0.00232 0.00263 0.00401 Eigenvalues --- 0.00656 0.00915 0.01200 0.01342 0.01396 Eigenvalues --- 0.01663 0.01809 0.02544 0.02948 0.02989 Eigenvalues --- 0.03124 0.03962 0.04479 0.04557 0.04745 Eigenvalues --- 0.04882 0.05037 0.05319 0.05577 0.05681 Eigenvalues --- 0.05901 0.06158 0.06471 0.06625 0.06956 Eigenvalues --- 0.07129 0.07290 0.07450 0.08024 0.09224 Eigenvalues --- 0.10687 0.11655 0.12795 0.13487 0.14011 Eigenvalues --- 0.14137 0.14592 0.14955 0.15263 0.15766 Eigenvalues --- 0.15951 0.15992 0.16020 0.16080 0.16246 Eigenvalues --- 0.16398 0.16901 0.17791 0.18585 0.19742 Eigenvalues --- 0.19785 0.20422 0.21801 0.21945 0.22607 Eigenvalues --- 0.24522 0.25084 0.25531 0.26094 0.26741 Eigenvalues --- 0.27045 0.27519 0.28337 0.34200 0.34230 Eigenvalues --- 0.34291 0.34312 0.34336 0.34408 0.34450 Eigenvalues --- 0.34587 0.34645 0.34695 0.37690 0.38177 Eigenvalues --- 0.38948 0.40109 0.41073 0.41424 0.42886 Eigenvalues --- 0.46513 0.50895 0.50976 0.51344 0.57174 Eigenvalues --- 0.60127 0.62318 0.71322 0.76925 0.78333 Eigenvalues --- 0.81825 0.93441 0.99079 1.021961000.00000 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 Cosine: 0.437 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.56050 0.81969 -0.29129 -0.58684 0.79116 DIIS coeff's: -0.29321 Cosine: 0.517 > 0.500 Length: 0.847 GDIIS step was calculated using 6 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.01490986 RMS(Int)= 0.00008774 Iteration 2 RMS(Cart)= 0.00014819 RMS(Int)= 0.00001163 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001163 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86974 -0.00037 0.00005 -0.00087 -0.00082 2.86892 R2 2.07088 0.00003 -0.00004 0.00008 0.00004 2.07092 R3 2.06465 -0.00001 0.00002 -0.00001 0.00001 2.06466 R4 2.06748 0.00004 -0.00003 0.00010 0.00007 2.06755 R5 2.32769 0.00005 -0.00002 0.00022 0.00020 2.32789 R6 2.58105 -0.00012 -0.00010 -0.00016 -0.00026 2.58079 R7 2.76909 0.00011 -0.00022 -0.00013 -0.00035 2.76874 R8 1.91315 0.00003 -0.00010 -0.00000 -0.00010 1.91305 R9 2.91759 0.00025 -0.00011 0.00038 0.00027 2.91786 R10 2.89689 0.00009 -0.00006 0.00009 0.00003 2.89692 R11 2.07006 -0.00005 0.00006 -0.00029 -0.00022 2.06984 R12 2.91801 0.00009 -0.00002 0.00012 0.00010 2.91811 R13 2.64825 0.00033 0.00003 0.00066 0.00069 2.64895 R14 2.08374 -0.00000 0.00010 -0.00029 -0.00019 2.08355 R15 2.92225 0.00006 -0.00015 0.00031 0.00016 2.92241 R16 2.68354 0.00000 0.00011 -0.00027 -0.00016 2.68338 R17 2.08103 -0.00001 -0.00007 0.00014 0.00008 2.08110 R18 2.69754 -0.00005 0.00022 -0.00035 -0.00013 2.69741 R19 2.89275 0.00001 -0.00024 0.00036 0.00012 2.89287 R20 2.07155 0.00001 0.00002 0.00010 0.00012 2.07166 R21 2.67214 0.00006 -0.00016 0.00068 0.00052 2.67266 R22 2.63973 0.00016 0.00015 -0.00005 0.00010 2.63983 R23 2.09177 -0.00007 0.00005 -0.00013 -0.00009 2.09168 R24 1.83637 0.00000 0.00003 -0.00002 0.00001 1.83638 R25 2.72868 -0.00036 -0.00007 -0.00052 -0.00058 2.72810 R26 2.06534 -0.00004 0.00013 -0.00017 -0.00004 2.06531 R27 2.07074 0.00001 -0.00001 0.00007 0.00006 2.07079 R28 3.01607 0.00067 0.00064 0.00041 0.00105 3.01712 R29 2.78484 -0.00025 -0.00011 -0.00005 -0.00016 2.78468 R30 3.05443 -0.00026 -0.00007 -0.00035 -0.00041 3.05402 R31 3.07681 -0.00053 -0.00010 -0.00074 -0.00084 3.07597 R32 1.83652 -0.00049 -0.00011 -0.00038 -0.00050 1.83602 R33 1.83760 -0.00047 -0.00014 -0.00031 -0.00046 1.83714 R34 1.83124 0.00002 0.00005 0.00001 0.00006 1.83130 R35 1.85214 0.00017 -0.00009 0.00013 0.00005 1.85219 A1 1.90166 0.00004 0.00024 -0.00046 -0.00021 1.90145 A2 1.89868 -0.00003 -0.00007 0.00024 0.00017 1.89885 A3 1.97635 0.00000 0.00006 0.00030 0.00036 1.97671 A4 1.87802 0.00002 -0.00009 -0.00006 -0.00015 1.87788 A5 1.89795 -0.00004 0.00011 -0.00036 -0.00025 1.89770 A6 1.90872 0.00001 -0.00025 0.00031 0.00006 1.90878 A7 2.11840 -0.00003 0.00001 0.00000 0.00001 2.11841 A8 2.02284 -0.00002 -0.00007 0.00063 0.00056 2.02340 A9 2.14193 0.00005 0.00007 -0.00064 -0.00058 2.14135 A10 2.11421 0.00038 0.00023 -0.00030 -0.00010 2.11411 A11 2.03347 -0.00027 -0.00063 0.00218 0.00152 2.03499 A12 2.01286 -0.00008 0.00043 0.00190 0.00231 2.01517 A13 1.98491 0.00014 0.00053 -0.00115 -0.00058 1.98433 A14 1.90344 -0.00007 -0.00055 0.00222 0.00165 1.90509 A15 1.90953 -0.00003 0.00053 -0.00177 -0.00122 1.90831 A16 1.87954 -0.00005 -0.00045 0.00137 0.00093 1.88047 A17 1.90051 0.00003 0.00007 -0.00044 -0.00035 1.90016 A18 1.88319 -0.00002 -0.00024 -0.00014 -0.00039 1.88280 A19 1.88279 -0.00005 -0.00041 0.00076 0.00034 1.88313 A20 2.00596 0.00020 0.00055 -0.00139 -0.00082 2.00514 A21 1.88247 -0.00004 -0.00029 0.00075 0.00049 1.88297 A22 1.93679 -0.00006 -0.00010 0.00175 0.00163 1.93842 A23 1.87922 -0.00001 0.00018 -0.00059 -0.00042 1.87880 A24 1.87218 -0.00005 0.00004 -0.00130 -0.00125 1.87093 A25 1.93794 0.00006 -0.00012 0.00007 -0.00004 1.93790 A26 1.86171 0.00004 0.00063 -0.00059 0.00002 1.86173 A27 1.88274 -0.00002 -0.00002 0.00020 0.00018 1.88293 A28 1.93137 -0.00001 0.00010 0.00043 0.00053 1.93190 A29 1.91655 -0.00005 -0.00038 0.00007 -0.00032 1.91623 A30 1.93245 -0.00002 -0.00018 -0.00020 -0.00038 1.93207 A31 1.94099 0.00001 -0.00010 0.00019 0.00011 1.94110 A32 1.96767 0.00003 0.00063 -0.00074 -0.00011 1.96756 A33 1.89822 0.00000 0.00014 0.00013 0.00026 1.89848 A34 1.96937 -0.00005 -0.00026 0.00014 -0.00014 1.96922 A35 1.81064 0.00002 -0.00013 0.00013 0.00001 1.81065 A36 1.86726 -0.00001 -0.00035 0.00023 -0.00011 1.86714 A37 2.02534 -0.00001 0.00007 -0.00005 0.00002 2.02535 A38 1.93787 0.00004 0.00046 -0.00102 -0.00055 1.93732 A39 1.89412 -0.00001 -0.00002 0.00048 0.00046 1.89459 A40 1.91290 0.00002 -0.00007 0.00068 0.00061 1.91351 A41 1.88506 -0.00005 -0.00022 -0.00005 -0.00027 1.88479 A42 1.91176 0.00001 0.00001 -0.00028 -0.00028 1.91148 A43 1.92193 -0.00001 -0.00019 0.00019 0.00001 1.92194 A44 1.86952 0.00001 -0.00005 -0.00010 -0.00015 1.86937 A45 1.87840 0.00005 -0.00002 -0.00002 -0.00004 1.87836 A46 1.96981 -0.00007 -0.00056 -0.00023 -0.00079 1.96902 A47 1.91392 0.00003 0.00067 -0.00034 0.00033 1.91424 A48 1.89750 0.00001 0.00031 0.00070 0.00100 1.89850 A49 1.91193 -0.00004 -0.00042 0.00003 -0.00040 1.91153 A50 1.89179 0.00002 0.00002 -0.00012 -0.00010 1.89169 A51 2.12684 -0.00023 -0.00065 -0.00021 -0.00087 2.12598 A52 1.99551 -0.00031 -0.00142 0.00052 -0.00089 1.99462 A53 1.75512 0.00058 0.00073 -0.00006 0.00069 1.75582 A54 1.85289 0.00018 0.00092 0.00020 0.00111 1.85401 A55 2.06752 -0.00001 0.00069 -0.00025 0.00044 2.06796 A56 1.98828 0.00027 0.00068 -0.00049 0.00021 1.98848 A57 1.77320 -0.00070 -0.00163 0.00013 -0.00148 1.77172 A58 1.95128 -0.00005 -0.00097 0.00092 -0.00006 1.95122 A59 1.90538 -0.00015 -0.00066 -0.00013 -0.00079 1.90460 A60 1.89544 0.00009 0.00012 0.00017 0.00029 1.89574 A61 1.89099 0.00049 0.00033 0.00075 0.00108 1.89207 D1 1.30610 -0.00002 -0.00217 -0.00326 -0.00544 1.30067 D2 -1.82931 0.00003 -0.00229 -0.00188 -0.00418 -1.83349 D3 -0.73661 -0.00004 -0.00216 -0.00308 -0.00524 -0.74185 D4 2.41116 0.00000 -0.00228 -0.00169 -0.00398 2.40718 D5 -2.86265 -0.00004 -0.00183 -0.00384 -0.00567 -2.86832 D6 0.28512 0.00000 -0.00195 -0.00246 -0.00441 0.28071 D7 2.86541 0.00005 0.00138 -0.00009 0.00129 2.86670 D8 0.25969 0.00002 0.00131 -0.00831 -0.00699 0.25271 D9 -0.26991 0.00010 0.00127 0.00131 0.00257 -0.26735 D10 -2.87563 0.00007 0.00120 -0.00691 -0.00571 -2.88134 D11 1.42449 0.00017 0.00159 0.00316 0.00473 1.42922 D12 -2.76080 0.00015 0.00097 0.00573 0.00670 -2.75410 D13 -0.70471 0.00006 0.00065 0.00582 0.00648 -0.69823 D14 -2.24707 0.00015 0.00133 0.01137 0.01270 -2.23437 D15 -0.14917 0.00012 0.00072 0.01394 0.01467 -0.13450 D16 1.90692 0.00004 0.00039 0.01404 0.01445 1.92137 D17 -3.13476 -0.00010 0.00025 0.00095 0.00120 -3.13355 D18 -0.96400 -0.00007 0.00017 0.00285 0.00303 -0.96097 D19 1.12313 -0.00004 0.00040 0.00085 0.00127 1.12440 D20 1.03711 -0.00006 0.00093 -0.00209 -0.00116 1.03594 D21 -3.07532 -0.00003 0.00085 -0.00019 0.00066 -3.07466 D22 -0.98819 0.00000 0.00108 -0.00218 -0.00110 -0.98929 D23 -1.00057 -0.00002 0.00142 -0.00244 -0.00102 -1.00159 D24 1.17019 0.00001 0.00134 -0.00053 0.00081 1.17099 D25 -3.02587 0.00004 0.00157 -0.00253 -0.00095 -3.02682 D26 3.06729 -0.00012 -0.00022 0.00015 -0.00006 3.06723 D27 0.99798 -0.00007 -0.00022 0.00052 0.00031 0.99830 D28 -1.10150 -0.00006 0.00004 -0.00041 -0.00035 -1.10185 D29 -1.05429 -0.00003 -0.00012 0.00097 0.00084 -1.05345 D30 -3.12359 0.00002 -0.00012 0.00134 0.00121 -3.12238 D31 1.06011 0.00003 0.00014 0.00041 0.00054 1.06065 D32 0.99467 -0.00003 -0.00041 0.00111 0.00071 0.99537 D33 -1.07464 0.00002 -0.00041 0.00148 0.00108 -1.07356 D34 3.10906 0.00003 -0.00014 0.00055 0.00041 3.10947 D35 -0.97449 0.00004 -0.00135 0.00260 0.00123 -0.97326 D36 1.13117 0.00009 -0.00091 0.00279 0.00187 1.13304 D37 -3.07528 0.00008 -0.00079 0.00234 0.00153 -3.07375 D38 3.09694 -0.00014 -0.00172 0.00262 0.00091 3.09785 D39 -1.08059 -0.00009 -0.00127 0.00281 0.00154 -1.07904 D40 0.99614 -0.00011 -0.00116 0.00236 0.00121 0.99735 D41 1.05293 -0.00004 -0.00181 0.00357 0.00177 1.05470 D42 -3.12459 0.00001 -0.00136 0.00376 0.00240 -3.12219 D43 -1.04786 -0.00000 -0.00125 0.00331 0.00206 -1.04580 D44 -0.24018 -0.00001 0.00015 -0.01301 -0.01289 -0.25307 D45 1.90187 0.00003 -0.00009 -0.01164 -0.01175 1.89011 D46 -2.33301 -0.00005 -0.00000 -0.01216 -0.01211 -2.34512 D47 0.89103 0.00001 0.00041 -0.00023 0.00017 0.89120 D48 -1.34094 0.00004 0.00035 0.00002 0.00037 -1.34057 D49 2.87435 0.00004 0.00030 0.00010 0.00040 2.87475 D50 -1.17295 -0.00008 -0.00035 0.00019 -0.00017 -1.17312 D51 2.87827 -0.00004 -0.00041 0.00045 0.00003 2.87829 D52 0.81037 -0.00005 -0.00047 0.00053 0.00006 0.81043 D53 2.97167 -0.00001 0.00007 0.00011 0.00017 2.97184 D54 0.73970 0.00003 0.00000 0.00036 0.00036 0.74007 D55 -1.32819 0.00002 -0.00005 0.00044 0.00040 -1.32780 D56 2.98530 -0.00003 0.00442 0.00558 0.01000 2.99530 D57 -1.18802 0.00006 0.00471 0.00554 0.01027 -1.17775 D58 0.94124 -0.00002 0.00418 0.00579 0.00997 0.95121 D59 -0.92142 0.00000 0.00091 -0.00207 -0.00117 -0.92259 D60 1.30963 0.00001 0.00147 -0.00281 -0.00135 1.30829 D61 -2.95903 -0.00002 0.00086 -0.00239 -0.00154 -2.96057 D62 -3.09203 0.00001 0.00125 0.00066 0.00191 -3.09012 D63 1.09748 -0.00000 0.00122 -0.00005 0.00117 1.09865 D64 -1.01343 0.00001 0.00110 0.00049 0.00159 -1.01184 D65 0.97418 0.00001 0.00107 0.00091 0.00197 0.97615 D66 -1.11950 0.00000 0.00104 0.00019 0.00124 -1.11827 D67 3.05277 0.00001 0.00092 0.00074 0.00166 3.05443 D68 -1.00611 0.00002 0.00156 0.00054 0.00210 -1.00401 D69 -3.09980 0.00002 0.00154 -0.00018 0.00136 -3.09843 D70 1.07248 0.00002 0.00142 0.00037 0.00178 1.07426 D71 1.01906 0.00007 -0.00085 0.00114 0.00029 1.01935 D72 3.09382 0.00005 -0.00073 0.00110 0.00037 3.09419 D73 -1.09601 0.00000 -0.00109 0.00114 0.00006 -1.09595 D74 3.04859 -0.00002 -0.00298 -0.00064 -0.00361 3.04498 D75 0.94621 -0.00003 -0.00340 0.00034 -0.00306 0.94315 D76 -1.14073 -0.00001 -0.00317 0.00060 -0.00257 -1.14330 D77 3.03531 0.00018 0.00967 0.01218 0.02185 3.05716 D78 -1.10895 0.00013 0.00915 0.01231 0.02146 -1.08748 D79 0.95544 0.00014 0.00911 0.01259 0.02170 0.97715 D80 -3.11035 -0.00018 0.00308 -0.00260 0.00049 -3.10985 D81 0.93795 -0.00039 0.00254 -0.00255 -0.00003 0.93792 D82 -0.90306 0.00010 0.00372 -0.00272 0.00100 -0.90205 D83 3.11824 -0.00006 -0.01582 0.00238 -0.01347 3.10477 D84 0.93136 -0.00012 -0.01506 0.00191 -0.01315 0.91821 D85 -1.26067 0.00010 -0.01513 0.00261 -0.01250 -1.27317 D86 -1.82911 0.00006 0.01093 -0.00048 0.01043 -1.81868 D87 0.38254 -0.00001 0.01027 0.00001 0.01027 0.39282 D88 2.62618 -0.00037 0.01037 -0.00051 0.00988 2.63606 Item Value Threshold Converged? Maximum Force 0.000698 0.002500 YES RMS Force 0.000152 0.001667 YES Maximum Displacement 0.101142 0.010000 NO RMS Displacement 0.014925 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518169 0.000000 3 O 2.402032 1.231866 0.000000 4 N 2.446091 1.365695 2.280327 0.000000 5 C 3.807986 2.465905 2.813403 1.465154 0.000000 6 C 4.692165 3.269974 3.269816 2.519728 1.544066 7 C 6.078976 4.608435 4.446520 3.834132 2.496797 8 C 6.702150 5.347634 5.462519 4.283680 2.912036 9 O 6.057542 4.841672 5.157859 3.695533 2.429878 10 C 4.789904 3.708049 4.275774 2.443479 1.532986 11 O 4.672479 3.897303 4.622836 2.779580 2.379950 12 C 7.362974 6.120950 6.388816 4.939430 3.812069 13 O 8.233546 7.091287 7.479628 5.817174 4.735579 14 P 9.386615 8.345715 8.816841 7.038438 6.113755 15 O 10.357822 9.381187 9.909622 8.043040 7.129181 16 O 8.709610 7.826553 8.431175 6.522554 5.886027 17 O 10.228483 9.082651 9.395862 7.863302 6.859779 18 O 6.196280 4.691528 4.260570 4.202010 2.863601 19 O 4.554566 3.150421 2.737791 2.979259 2.484088 20 H 1.095881 2.141515 2.815238 3.057900 4.275196 21 H 1.092572 2.137151 2.622969 3.248407 4.557890 22 H 1.094100 2.194003 3.296766 2.575989 4.033699 23 H 2.540598 2.031724 3.143169 1.012344 2.108736 24 H 4.021540 2.646594 2.666716 2.099814 1.095310 25 H 4.954282 3.711084 3.949885 2.791708 2.155345 26 H 6.813269 5.351946 5.100726 4.652810 3.447469 27 H 7.606026 6.222200 6.227231 5.228718 3.800252 28 H 5.018853 4.077909 4.786152 2.718381 2.171549 29 H 5.558564 4.850401 5.590398 3.688916 3.220717 30 H 6.777308 5.648568 6.052531 4.433545 3.566316 31 H 8.079282 6.779532 6.909111 5.698506 4.553298 32 H 9.449079 8.639746 9.280895 7.346593 6.795481 33 H 11.049126 9.870907 10.145975 8.652112 7.575315 34 H 7.155854 5.654533 5.188574 5.146286 3.768557 35 H 3.933829 2.512866 1.847832 2.697089 2.424659 6 7 8 9 10 6 C 0.000000 7 C 1.544196 0.000000 8 C 2.547610 1.546471 0.000000 9 O 2.878795 2.454955 1.427407 0.000000 10 C 2.485337 2.877998 2.410503 1.414311 0.000000 11 O 3.715345 4.140185 3.595443 2.274231 1.396936 12 C 3.223425 2.562176 1.530840 2.465053 3.107510 13 O 4.486614 3.798573 2.401189 2.820399 3.632827 14 P 5.777183 5.203834 3.933153 4.363300 4.986694 15 O 7.000200 6.373485 4.957378 5.132821 5.832694 16 O 5.545514 5.396543 4.367264 4.686705 4.853267 17 O 6.173349 5.430917 4.433109 5.278353 5.992752 18 O 2.378833 1.419983 2.441233 2.957031 3.479642 19 O 1.401762 2.430101 3.787231 4.207580 3.770882 20 H 5.353991 6.612238 7.169269 6.379150 5.173524 21 H 5.184252 6.620011 7.411120 6.912729 5.678081 22 H 4.953211 6.374755 6.809960 6.101336 4.733120 23 H 3.283473 4.506800 4.657337 3.858767 2.466805 24 H 2.162841 2.687420 3.202523 2.641523 2.140232 25 H 1.102567 2.152324 2.759074 3.176818 2.659258 26 H 2.154482 1.101272 2.181219 3.390615 3.844671 27 H 3.472847 2.164419 1.096278 1.995698 3.277406 28 H 2.719427 3.268941 2.705917 2.066780 1.106870 29 H 4.398861 4.618195 3.759325 2.386941 1.922084 30 H 2.983901 2.873392 2.198982 2.806950 2.926635 31 H 3.645818 2.788447 2.161954 3.394168 4.088286 32 H 6.435425 6.325890 5.328248 5.648576 5.771306 33 H 6.918975 6.030687 4.973128 5.808584 6.665499 34 H 3.230907 1.958088 2.664153 3.363069 4.170536 35 H 1.947638 2.986413 4.292336 4.457190 3.905609 11 12 13 14 15 11 O 0.000000 12 C 4.327710 0.000000 13 O 4.532040 1.443649 0.000000 14 P 5.808488 2.657640 1.596591 0.000000 15 O 6.391638 3.922501 2.579862 1.473589 0.000000 16 O 5.694244 2.961649 2.471905 1.616118 2.656116 17 O 7.017111 3.078904 2.578961 1.627733 2.601338 18 O 4.444875 3.787913 4.824596 6.329202 7.357940 19 O 4.852688 4.443236 5.789417 7.020432 8.304478 20 H 4.800410 7.970422 8.753112 9.975026 10.853580 21 H 5.697858 8.030275 9.005182 10.127393 11.176290 22 H 4.541688 7.287360 8.052919 9.077409 10.000765 23 H 2.432643 5.165522 5.842216 6.960627 7.853627 24 H 2.622318 4.412626 5.271736 6.761884 7.692782 25 H 3.958051 2.872040 4.151881 5.225728 6.526589 26 H 5.168049 2.685402 4.030348 5.240921 6.514021 27 H 4.259699 2.127318 2.584262 4.089731 4.931070 28 H 2.059204 2.815442 3.308168 4.418890 5.345767 29 H 0.971769 4.320169 4.207255 5.377291 5.768179 30 H 4.172165 1.092913 2.072258 2.925812 4.263112 31 H 5.362503 1.095817 2.083811 2.893058 4.232247 32 H 6.555127 3.894128 3.355865 2.172989 2.872815 33 H 7.629373 3.774441 3.099719 2.152107 2.616095 34 H 5.108032 3.966214 4.883765 6.357709 7.319025 35 H 4.762600 5.143505 6.409951 7.723190 8.938731 16 17 18 19 20 16 O 0.000000 17 O 2.512243 0.000000 18 O 6.687888 6.576570 0.000000 19 O 6.721694 7.231399 2.812421 0.000000 20 H 9.400603 10.896656 6.542452 5.270511 0.000000 21 H 9.386544 10.860276 6.727567 4.767942 1.765933 22 H 8.270623 10.004290 6.688887 5.022361 1.779896 23 H 6.350843 7.950357 4.965343 3.920831 3.061838 24 H 6.734002 7.485963 2.471056 2.802928 4.253882 25 H 4.752575 5.605062 3.322207 2.023474 5.748023 26 H 5.434993 5.136010 2.081984 2.648737 7.436802 27 H 4.883779 4.458522 2.589646 4.575535 7.988969 28 H 3.993738 5.465020 4.199896 4.017155 5.559535 29 H 5.364727 6.719469 4.994961 5.637991 5.665699 30 H 2.598221 3.456938 4.225819 4.181915 7.476515 31 H 3.307120 2.687466 4.000780 4.641878 8.739195 32 H 0.971582 2.794979 7.635801 7.561847 10.166580 33 H 3.323270 0.972175 7.059516 7.979793 11.675261 34 H 6.924981 6.468938 0.969083 3.647342 7.470094 35 H 7.443241 8.050009 2.980218 0.980136 4.541645 21 22 23 24 25 21 H 0.000000 22 H 1.784239 0.000000 23 H 3.483689 2.279367 0.000000 24 H 4.770366 4.461495 2.770174 0.000000 25 H 5.417359 5.001335 3.342794 3.056124 0.000000 26 H 7.236214 7.105782 5.354892 3.711523 2.451935 27 H 8.326782 7.772902 5.612038 3.846524 3.797837 28 H 5.852434 4.760035 2.556243 3.060823 2.419890 29 H 6.596176 5.326950 3.246218 3.477748 4.525652 30 H 7.407814 6.596016 4.582537 4.389339 2.305323 31 H 8.652471 8.061918 6.035733 5.102109 3.284814 32 H 10.098599 8.944147 7.125811 7.672412 5.583700 33 H 11.706306 10.850311 8.744643 8.117340 6.437921 34 H 7.686239 7.647698 5.871109 3.354007 4.065444 35 H 4.130428 4.569777 3.705354 2.470107 2.737595 26 27 28 29 30 26 H 0.000000 27 H 2.606995 0.000000 28 H 4.029947 3.688476 0.000000 29 H 5.602108 4.301949 2.323908 0.000000 30 H 3.015742 3.065845 2.299579 4.241914 0.000000 31 H 2.466798 2.462026 3.817862 5.397962 1.775045 32 H 6.299487 5.812857 4.864903 6.187720 3.508521 33 H 5.728350 4.797379 6.226837 7.268851 4.306641 34 H 2.300975 2.412754 4.869511 5.537622 4.606490 35 H 3.410896 5.033784 4.325586 5.636183 4.906471 31 32 33 34 35 31 H 0.000000 32 H 4.117286 0.000000 33 H 3.348231 3.508726 0.000000 34 H 4.015423 7.859525 6.834144 0.000000 35 H 5.449997 8.304386 8.780775 3.875229 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.218772 -1.914900 -0.776528 2 6 0 4.297306 -0.747572 -0.471431 3 8 0 4.732385 0.398636 -0.351395 4 7 0 2.973362 -1.052349 -0.332118 5 6 0 2.040085 -0.108657 0.288459 6 6 0 1.532036 0.985803 -0.674964 7 6 0 0.574977 1.905556 0.114108 8 6 0 -0.570981 1.091685 0.759061 9 8 0 -0.063093 -0.016347 1.501897 10 6 0 0.819493 -0.876737 0.808320 11 8 0 1.258452 -1.856318 1.702281 12 6 0 -1.649125 0.686540 -0.249370 13 8 0 -2.690522 -0.000801 0.476700 14 15 0 -4.040482 -0.472856 -0.233141 15 8 0 -5.006500 -1.120583 0.671693 16 8 0 -3.443867 -1.331030 -1.465792 17 8 0 -4.630732 0.834259 -1.002927 18 8 0 1.356595 2.547896 1.110515 19 8 0 2.538638 1.729274 -1.306579 20 1 0 5.782646 -2.168959 0.128158 21 1 0 5.938381 -1.605595 -1.538241 22 1 0 4.686728 -2.806732 -1.120937 23 1 0 2.743388 -2.031432 -0.216586 24 1 0 2.525416 0.371024 1.145234 25 1 0 0.944631 0.493267 -1.467440 26 1 0 0.158307 2.643313 -0.589385 27 1 0 -1.060277 1.712279 1.518849 28 1 0 0.286793 -1.346991 -0.040357 29 1 0 0.466555 -2.269558 2.084991 30 1 0 -1.270110 0.024448 -1.031956 31 1 0 -2.064352 1.581997 -0.725351 32 1 0 -4.148816 -1.731511 -2.001172 33 1 0 -5.381676 1.189287 -0.497792 34 1 0 0.815441 3.229762 1.536348 35 1 0 3.384421 1.564497 -0.839497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6885339 0.1534686 0.1433670 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1799.6752938767 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65551581 A.U. after 10 cycles Convg = 0.5473D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000467123 RMS 0.000086904 Step number 35 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 6.37D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00119 0.00166 0.00245 0.00277 0.00369 Eigenvalues --- 0.00644 0.00914 0.01134 0.01312 0.01380 Eigenvalues --- 0.01654 0.01756 0.02283 0.02976 0.03032 Eigenvalues --- 0.03148 0.03982 0.04332 0.04494 0.04588 Eigenvalues --- 0.04889 0.05021 0.05340 0.05580 0.05681 Eigenvalues --- 0.05884 0.06180 0.06473 0.06615 0.06957 Eigenvalues --- 0.07126 0.07292 0.07451 0.08030 0.09265 Eigenvalues --- 0.10690 0.11639 0.12880 0.13543 0.14025 Eigenvalues --- 0.14285 0.14573 0.14959 0.15317 0.15711 Eigenvalues --- 0.15984 0.15995 0.16073 0.16084 0.16233 Eigenvalues --- 0.16425 0.16900 0.17741 0.18698 0.19726 Eigenvalues --- 0.19986 0.20437 0.21917 0.22051 0.22729 Eigenvalues --- 0.24554 0.24990 0.25463 0.26093 0.26741 Eigenvalues --- 0.27056 0.27524 0.28258 0.34173 0.34224 Eigenvalues --- 0.34282 0.34308 0.34334 0.34385 0.34441 Eigenvalues --- 0.34592 0.34640 0.34692 0.36963 0.37911 Eigenvalues --- 0.38565 0.40219 0.41085 0.41411 0.42904 Eigenvalues --- 0.45857 0.50802 0.50959 0.51342 0.58354 Eigenvalues --- 0.60477 0.62286 0.71391 0.74900 0.76976 Eigenvalues --- 0.80486 0.93790 0.99220 1.017611000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.06924 -0.34370 -0.06381 0.11155 0.03981 DIIS coeff's: -0.21033 0.15059 -0.08041 -0.00820 0.82994 DIIS coeff's: 0.01621 -0.79113 -0.79833 0.99747 0.44362 DIIS coeff's: -0.55489 -0.09690 0.39357 -0.10430 Cosine: 0.823 > 0.500 Length: 4.232 GDIIS step was calculated using 19 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.05153114 RMS(Int)= 0.00333977 Iteration 2 RMS(Cart)= 0.00352778 RMS(Int)= 0.00003087 Iteration 3 RMS(Cart)= 0.00002548 RMS(Int)= 0.00001447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001447 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86892 -0.00016 -0.00089 -0.00000 -0.00089 2.86803 R2 2.07092 0.00001 -0.00075 0.00002 -0.00073 2.07019 R3 2.06466 -0.00000 0.00087 -0.00003 0.00084 2.06550 R4 2.06755 0.00003 0.00001 0.00004 0.00006 2.06761 R5 2.32789 -0.00005 0.00005 0.00008 0.00013 2.32802 R6 2.58079 -0.00015 -0.00029 -0.00021 -0.00050 2.58029 R7 2.76874 -0.00010 -0.00106 0.00012 -0.00093 2.76781 R8 1.91305 -0.00002 -0.00038 0.00005 -0.00033 1.91272 R9 2.91786 -0.00002 -0.00010 -0.00019 -0.00030 2.91757 R10 2.89692 -0.00002 -0.00024 -0.00021 -0.00046 2.89647 R11 2.06984 -0.00000 -0.00008 -0.00001 -0.00008 2.06976 R12 2.91811 0.00002 -0.00028 0.00006 -0.00022 2.91789 R13 2.64895 0.00002 0.00072 -0.00028 0.00044 2.64939 R14 2.08355 -0.00000 -0.00025 0.00009 -0.00016 2.08339 R15 2.92241 0.00000 -0.00011 0.00005 -0.00006 2.92235 R16 2.68338 0.00002 -0.00003 0.00010 0.00007 2.68344 R17 2.08110 0.00001 -0.00000 -0.00004 -0.00004 2.08106 R18 2.69741 -0.00000 0.00029 0.00004 0.00033 2.69774 R19 2.89287 -0.00001 0.00009 -0.00028 -0.00020 2.89267 R20 2.07166 -0.00001 -0.00003 -0.00003 -0.00006 2.07161 R21 2.67266 0.00000 0.00031 0.00003 0.00034 2.67300 R22 2.63983 0.00002 0.00041 -0.00013 0.00027 2.64010 R23 2.09168 -0.00003 -0.00001 0.00004 0.00003 2.09171 R24 1.83638 0.00001 -0.00000 0.00002 0.00001 1.83639 R25 2.72810 -0.00020 -0.00064 -0.00015 -0.00079 2.72731 R26 2.06531 -0.00003 0.00022 -0.00002 0.00020 2.06551 R27 2.07079 0.00001 -0.00001 0.00003 0.00003 2.07082 R28 3.01712 0.00039 0.00122 0.00023 0.00145 3.01857 R29 2.78468 -0.00014 0.00028 0.00006 0.00034 2.78502 R30 3.05402 -0.00015 0.00292 -0.00021 0.00271 3.05673 R31 3.07597 -0.00026 -0.00340 -0.00012 -0.00352 3.07245 R32 1.83602 -0.00025 -0.00085 0.00000 -0.00085 1.83518 R33 1.83714 -0.00019 -0.00117 0.00011 -0.00106 1.83609 R34 1.83130 0.00000 -0.00002 0.00001 -0.00001 1.83130 R35 1.85219 0.00000 -0.00021 0.00001 -0.00020 1.85199 A1 1.90145 0.00002 -0.00071 -0.00018 -0.00088 1.90056 A2 1.89885 -0.00002 -0.00030 -0.00001 -0.00031 1.89854 A3 1.97671 0.00002 0.00222 0.00026 0.00249 1.97920 A4 1.87788 0.00002 -0.00118 0.00005 -0.00113 1.87675 A5 1.89770 -0.00003 0.00184 -0.00017 0.00168 1.89938 A6 1.90878 -0.00001 -0.00206 0.00004 -0.00203 1.90675 A7 2.11841 0.00008 -0.00046 0.00011 -0.00034 2.11807 A8 2.02340 -0.00002 0.00102 0.00016 0.00119 2.02459 A9 2.14135 -0.00006 -0.00059 -0.00026 -0.00083 2.14052 A10 2.11411 0.00004 -0.00054 -0.00014 -0.00067 2.11344 A11 2.03499 -0.00007 0.00114 0.00023 0.00138 2.03637 A12 2.01517 0.00003 0.00215 0.00039 0.00254 2.01771 A13 1.98433 -0.00001 -0.00071 0.00003 -0.00069 1.98364 A14 1.90509 0.00001 0.00184 -0.00009 0.00176 1.90685 A15 1.90831 -0.00000 -0.00084 0.00012 -0.00072 1.90759 A16 1.88047 -0.00001 0.00051 -0.00019 0.00032 1.88080 A17 1.90016 0.00001 -0.00040 0.00007 -0.00033 1.89983 A18 1.88280 -0.00001 -0.00036 0.00005 -0.00031 1.88249 A19 1.88313 -0.00001 0.00006 -0.00035 -0.00029 1.88284 A20 2.00514 0.00002 -0.00117 0.00015 -0.00103 2.00410 A21 1.88297 0.00000 0.00090 0.00005 0.00094 1.88391 A22 1.93842 -0.00001 0.00155 -0.00016 0.00140 1.93982 A23 1.87880 0.00002 0.00020 0.00027 0.00048 1.87928 A24 1.87093 -0.00002 -0.00147 0.00006 -0.00141 1.86951 A25 1.93790 0.00001 -0.00016 -0.00009 -0.00025 1.93765 A26 1.86173 0.00002 0.00005 0.00020 0.00025 1.86198 A27 1.88293 0.00001 0.00034 0.00013 0.00047 1.88340 A28 1.93190 -0.00001 0.00008 -0.00000 0.00007 1.93197 A29 1.91623 -0.00002 -0.00025 -0.00013 -0.00038 1.91585 A30 1.93207 -0.00000 -0.00003 -0.00010 -0.00013 1.93194 A31 1.94110 -0.00002 0.00055 -0.00018 0.00037 1.94147 A32 1.96756 0.00004 0.00004 0.00045 0.00049 1.96806 A33 1.89848 -0.00001 -0.00037 -0.00002 -0.00039 1.89809 A34 1.96922 -0.00001 0.00009 -0.00027 -0.00017 1.96905 A35 1.81065 0.00001 -0.00009 0.00025 0.00016 1.81081 A36 1.86714 -0.00002 -0.00030 -0.00025 -0.00055 1.86659 A37 2.02535 -0.00001 0.00041 -0.00014 0.00028 2.02564 A38 1.93732 0.00001 -0.00031 -0.00002 -0.00033 1.93699 A39 1.89459 -0.00003 0.00014 0.00001 0.00015 1.89474 A40 1.91351 0.00000 0.00069 -0.00028 0.00040 1.91392 A41 1.88479 0.00000 -0.00023 0.00014 -0.00009 1.88470 A42 1.91148 0.00001 -0.00021 0.00011 -0.00009 1.91139 A43 1.92194 -0.00000 -0.00008 0.00003 -0.00005 1.92189 A44 1.86937 -0.00003 -0.00060 0.00015 -0.00045 1.86892 A45 1.87836 0.00001 0.00023 -0.00029 -0.00006 1.87831 A46 1.96902 -0.00001 -0.00103 -0.00013 -0.00116 1.96787 A47 1.91424 0.00001 -0.00015 0.00037 0.00022 1.91446 A48 1.89850 -0.00001 0.00259 -0.00036 0.00223 1.90073 A49 1.91153 -0.00000 -0.00192 0.00020 -0.00171 1.90982 A50 1.89169 0.00000 0.00023 0.00021 0.00043 1.89213 A51 2.12598 -0.00009 -0.00212 0.00025 -0.00188 2.12410 A52 1.99462 -0.00019 0.00332 -0.00017 0.00309 1.99772 A53 1.75582 0.00047 0.01104 0.00041 0.01138 1.76720 A54 1.85401 -0.00001 -0.01195 0.00026 -0.01170 1.84231 A55 2.06796 -0.00012 -0.01367 -0.00028 -0.01395 2.05401 A56 1.98848 0.00028 0.00655 -0.00009 0.00643 1.99492 A57 1.77172 -0.00043 0.00496 -0.00003 0.00486 1.77658 A58 1.95122 -0.00010 -0.01109 -0.00045 -0.01155 1.93967 A59 1.90460 0.00004 0.00162 -0.00047 0.00116 1.90575 A60 1.89574 0.00005 0.00013 0.00032 0.00045 1.89619 A61 1.89207 0.00006 -0.00014 0.00005 -0.00008 1.89198 D1 1.30067 0.00001 -0.07781 0.00125 -0.07656 1.22411 D2 -1.83349 -0.00001 -0.08378 0.00104 -0.08274 -1.91623 D3 -0.74185 -0.00001 -0.07585 0.00129 -0.07455 -0.81640 D4 2.40718 -0.00003 -0.08182 0.00108 -0.08073 2.32645 D5 -2.86832 0.00000 -0.07448 0.00107 -0.07340 -2.94172 D6 0.28071 -0.00002 -0.08045 0.00087 -0.07958 0.20113 D7 2.86670 0.00007 0.01241 0.00030 0.01271 2.87941 D8 0.25271 0.00004 0.00603 -0.00080 0.00522 0.25792 D9 -0.26735 0.00005 0.00634 0.00008 0.00643 -0.26091 D10 -2.88134 0.00002 -0.00004 -0.00101 -0.00105 -2.88239 D11 1.42922 0.00003 0.00366 0.00020 0.00387 1.43309 D12 -2.75410 0.00002 0.00516 -0.00008 0.00508 -2.74902 D13 -0.69823 0.00002 0.00531 0.00000 0.00531 -0.69292 D14 -2.23437 0.00003 0.00972 0.00124 0.01097 -2.22340 D15 -0.13450 0.00002 0.01122 0.00096 0.01218 -0.12233 D16 1.92137 0.00002 0.01137 0.00104 0.01241 1.93377 D17 -3.13355 0.00001 0.00268 0.00046 0.00313 -3.13042 D18 -0.96097 0.00000 0.00393 0.00008 0.00401 -0.95696 D19 1.12440 -0.00001 0.00194 0.00029 0.00223 1.12664 D20 1.03594 0.00001 0.00044 0.00068 0.00112 1.03706 D21 -3.07466 0.00000 0.00169 0.00031 0.00200 -3.07266 D22 -0.98929 -0.00001 -0.00029 0.00052 0.00022 -0.98907 D23 -1.00159 0.00001 0.00080 0.00068 0.00149 -1.00010 D24 1.17099 0.00000 0.00206 0.00031 0.00236 1.17336 D25 -3.02682 -0.00000 0.00007 0.00052 0.00059 -3.02623 D26 3.06723 -0.00002 -0.00021 -0.00041 -0.00063 3.06661 D27 0.99830 -0.00002 0.00017 -0.00058 -0.00042 0.99788 D28 -1.10185 0.00000 -0.00021 -0.00046 -0.00068 -1.10254 D29 -1.05345 -0.00003 0.00036 -0.00055 -0.00018 -1.05363 D30 -3.12238 -0.00002 0.00075 -0.00072 0.00003 -3.12235 D31 1.06065 -0.00001 0.00036 -0.00060 -0.00024 1.06041 D32 0.99537 -0.00002 -0.00003 -0.00053 -0.00056 0.99481 D33 -1.07356 -0.00001 0.00035 -0.00071 -0.00035 -1.07392 D34 3.10947 0.00000 -0.00003 -0.00059 -0.00062 3.10885 D35 -0.97326 -0.00001 0.00024 -0.00068 -0.00044 -0.97370 D36 1.13304 -0.00000 0.00026 -0.00061 -0.00035 1.13270 D37 -3.07375 0.00000 0.00042 -0.00055 -0.00012 -3.07388 D38 3.09785 -0.00002 0.00063 -0.00051 0.00012 3.09796 D39 -1.07904 -0.00001 0.00065 -0.00044 0.00021 -1.07883 D40 0.99735 -0.00001 0.00081 -0.00038 0.00043 0.99778 D41 1.05470 -0.00000 0.00142 -0.00066 0.00076 1.05546 D42 -3.12219 0.00000 0.00145 -0.00059 0.00086 -3.12133 D43 -1.04580 0.00001 0.00161 -0.00053 0.00108 -1.04472 D44 -0.25307 0.00003 -0.01531 0.00064 -0.01467 -0.26774 D45 1.89011 0.00002 -0.01488 0.00016 -0.01472 1.87540 D46 -2.34512 0.00003 -0.01464 0.00044 -0.01422 -2.35933 D47 0.89120 0.00001 -0.00074 0.00038 -0.00036 0.89084 D48 -1.34057 0.00000 -0.00136 0.00052 -0.00083 -1.34140 D49 2.87475 0.00001 -0.00076 0.00057 -0.00019 2.87456 D50 -1.17312 -0.00001 -0.00074 0.00019 -0.00055 -1.17367 D51 2.87829 -0.00002 -0.00137 0.00034 -0.00103 2.87727 D52 0.81043 -0.00002 -0.00077 0.00039 -0.00038 0.81005 D53 2.97184 0.00001 -0.00058 0.00040 -0.00017 2.97167 D54 0.74007 0.00000 -0.00120 0.00055 -0.00065 0.73942 D55 -1.32780 0.00001 -0.00060 0.00060 -0.00000 -1.32780 D56 2.99530 -0.00001 -0.00172 -0.00068 -0.00240 2.99290 D57 -1.17775 0.00001 -0.00185 -0.00066 -0.00251 -1.18026 D58 0.95121 -0.00002 -0.00214 -0.00090 -0.00303 0.94817 D59 -0.92259 -0.00001 0.00104 -0.00000 0.00103 -0.92156 D60 1.30829 0.00002 0.00163 0.00024 0.00187 1.31016 D61 -2.96057 0.00000 0.00126 -0.00003 0.00123 -2.95934 D62 -3.09012 -0.00000 0.01095 0.00166 0.01261 -3.07751 D63 1.09865 0.00000 0.00820 0.00237 0.01057 1.10922 D64 -1.01184 0.00000 0.00870 0.00194 0.01064 -1.00120 D65 0.97615 -0.00001 0.01008 0.00175 0.01183 0.98798 D66 -1.11827 0.00000 0.00733 0.00247 0.00980 -1.10847 D67 3.05443 -0.00000 0.00784 0.00203 0.00986 3.06429 D68 -1.00401 -0.00000 0.01032 0.00173 0.01205 -0.99196 D69 -3.09843 0.00001 0.00757 0.00245 0.01002 -3.08841 D70 1.07426 0.00000 0.00808 0.00201 0.01009 1.08435 D71 1.01935 0.00003 -0.00126 0.00015 -0.00111 1.01823 D72 3.09419 0.00000 -0.00142 0.00024 -0.00118 3.09301 D73 -1.09595 0.00001 -0.00177 0.00043 -0.00135 -1.09729 D74 3.04498 -0.00001 -0.00940 -0.00031 -0.00972 3.03527 D75 0.94315 -0.00000 -0.00897 -0.00038 -0.00935 0.93379 D76 -1.14330 -0.00002 -0.00854 -0.00063 -0.00916 -1.15246 D77 3.05716 0.00012 0.05717 0.00203 0.05920 3.11636 D78 -1.08748 0.00011 0.05761 0.00149 0.05909 -1.02839 D79 0.97715 0.00011 0.05828 0.00164 0.05993 1.03708 D80 -3.10985 -0.00023 -0.01271 -0.00249 -0.01523 -3.12508 D81 0.93792 -0.00030 -0.00563 -0.00234 -0.00788 0.93003 D82 -0.90205 -0.00001 -0.01123 -0.00253 -0.01382 -0.91587 D83 3.10477 0.00002 -0.20837 0.00452 -0.20378 2.90099 D84 0.91821 -0.00003 -0.21273 0.00458 -0.20819 0.71002 D85 -1.27317 0.00002 -0.21645 0.00490 -0.21158 -1.48476 D86 -1.81868 0.00001 -0.09896 0.00031 -0.09862 -1.91731 D87 0.39282 -0.00005 -0.09944 0.00023 -0.09920 0.29361 D88 2.63606 -0.00034 -0.10898 -0.00020 -0.10922 2.52684 Item Value Threshold Converged? Maximum Force 0.000467 0.002500 YES RMS Force 0.000087 0.001667 YES Maximum Displacement 0.351971 0.010000 NO RMS Displacement 0.052284 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517698 0.000000 3 O 2.401443 1.231935 0.000000 4 N 2.446373 1.365432 2.279634 0.000000 5 C 3.808782 2.464779 2.810429 1.464661 0.000000 6 C 4.688437 3.269999 3.272082 2.518616 1.543910 7 C 6.075999 4.606399 4.443476 3.832921 2.496319 8 C 6.702267 5.346126 5.458311 4.283615 2.911477 9 O 6.060603 4.839855 5.151627 3.695927 2.429545 10 C 4.793400 3.707336 4.271849 2.444411 1.532745 11 O 4.679910 3.895819 4.615925 2.781061 2.379990 12 C 7.364257 6.122867 6.389903 4.941580 3.812676 13 O 8.247992 7.102255 7.485872 5.830088 4.743948 14 P 9.356645 8.321235 8.797898 7.011902 6.093232 15 O 10.341110 9.367186 9.898495 8.028299 7.119000 16 O 8.638575 7.768598 8.386718 6.459333 5.834181 17 O 10.181792 9.048046 9.372807 7.825066 6.836051 18 O 6.193253 4.686809 4.251788 4.199805 2.863161 19 O 4.544698 3.148148 2.742234 2.975223 2.483332 20 H 1.095496 2.140167 2.785260 3.089941 4.306724 21 H 1.093017 2.136843 2.643785 3.226527 4.542344 22 H 1.094130 2.195335 3.303150 2.570227 4.024953 23 H 2.543407 2.032187 3.143210 1.012169 2.109770 24 H 4.023870 2.643002 2.657240 2.098830 1.095267 25 H 4.950854 3.713849 3.956380 2.792357 2.155855 26 H 6.809040 5.351090 5.100746 4.651951 3.447264 27 H 7.606062 6.219290 6.220231 5.228087 3.799364 28 H 5.021793 4.079653 4.786805 2.720399 2.171646 29 H 5.569548 4.850735 5.583502 3.692795 3.220092 30 H 6.777885 5.652384 6.058565 4.435278 3.566305 31 H 8.072111 6.774688 6.904293 5.694077 4.548758 32 H 9.333154 8.554561 9.228497 7.247722 6.720379 33 H 11.051645 9.891764 10.185225 8.666446 7.614385 34 H 7.153090 5.649685 5.178789 5.144667 3.768763 35 H 3.933134 2.517045 1.855531 2.699561 2.425460 6 7 8 9 10 6 C 0.000000 7 C 1.544081 0.000000 8 C 2.547271 1.546441 0.000000 9 O 2.878722 2.455381 1.427582 0.000000 10 C 2.485309 2.878445 2.411017 1.414489 0.000000 11 O 3.715455 4.140507 3.595905 2.274420 1.397081 12 C 3.224004 2.562486 1.530737 2.464968 3.108830 13 O 4.491423 3.797944 2.400724 2.826256 3.644700 14 P 5.764429 5.205260 3.934463 4.351034 4.962174 15 O 6.994787 6.378652 4.963123 5.129934 5.820223 16 O 5.520625 5.393200 4.357910 4.642749 4.788671 17 O 6.153120 5.438322 4.443892 5.276498 5.967041 18 O 2.378984 1.420018 2.441295 2.957871 3.480161 19 O 1.401996 2.431355 3.787941 4.208082 3.770463 20 H 5.367313 6.628941 7.203921 6.426800 5.224928 21 H 5.154525 6.597069 7.388098 6.897997 5.659566 22 H 4.958079 6.373919 6.803646 6.085974 4.718282 23 H 3.280089 4.505820 4.658415 3.862457 2.470110 24 H 2.162426 2.685869 3.200795 2.640526 2.139760 25 H 1.102482 2.152520 2.759433 3.177302 2.660051 26 H 2.154718 1.101248 2.180897 3.390755 3.845122 27 H 3.472326 2.164082 1.096247 1.995947 3.277801 28 H 2.719722 3.269910 2.706985 2.066883 1.106886 29 H 4.398321 4.615743 3.756609 2.382769 1.921912 30 H 2.988023 2.877600 2.198159 2.801723 2.922753 31 H 3.639368 2.784328 2.162035 3.394601 4.086863 32 H 6.433183 6.356115 5.325283 5.562564 5.653381 33 H 6.958442 6.110844 5.057713 5.878393 6.698836 34 H 3.231016 1.958417 2.665723 3.365790 4.172495 35 H 1.947710 2.981171 4.288427 4.454758 3.905965 11 12 13 14 15 11 O 0.000000 12 C 4.329099 0.000000 13 O 4.545437 1.443231 0.000000 14 P 5.779965 2.656577 1.597359 0.000000 15 O 6.375873 3.924098 2.583234 1.473768 0.000000 16 O 5.613202 2.971878 2.485249 1.617551 2.646453 17 O 6.991085 3.067956 2.566715 1.625869 2.605296 18 O 4.445098 3.788014 4.822550 6.334424 7.367094 19 O 4.852083 4.444582 5.793586 7.010839 8.300931 20 H 4.867750 8.009105 8.813933 9.994463 10.892522 21 H 5.692534 7.995930 8.984171 10.056027 11.120265 22 H 4.513983 7.289831 8.062827 9.040533 9.971165 23 H 2.440977 5.166164 5.857108 6.926298 7.833554 24 H 2.622220 4.411933 5.276839 6.745718 7.686121 25 H 3.959097 2.873572 4.159341 5.208485 6.517436 26 H 5.168418 2.685282 4.026301 5.248964 6.522402 27 H 4.259957 2.126787 2.577707 4.104237 4.947012 28 H 2.059304 2.817771 3.323670 4.386819 5.327269 29 H 0.971775 4.320586 4.220407 5.347991 5.751316 30 H 4.167087 1.093018 2.073581 2.901357 4.246384 31 H 5.362292 1.095831 2.082233 2.914269 4.249169 32 H 6.382539 3.932916 3.350683 2.166190 2.786803 33 H 7.662115 3.815602 3.131043 2.150831 2.607303 34 H 5.109875 3.967070 4.879805 6.372474 7.336004 35 H 4.763223 5.142766 6.412920 7.710849 8.933153 16 17 18 19 20 16 O 0.000000 17 O 2.516880 0.000000 18 O 6.680959 6.598936 0.000000 19 O 6.704962 7.213740 2.814043 0.000000 20 H 9.373617 10.896534 6.552487 5.258271 0.000000 21 H 9.271471 10.767062 6.720014 4.735960 1.765253 22 H 8.195868 9.953503 6.681067 5.032228 1.780678 23 H 6.269442 7.901036 4.966117 3.913963 3.117909 24 H 6.685121 7.475265 2.469437 2.802688 4.281591 25 H 4.728910 5.568161 3.322462 2.022580 5.766202 26 H 5.453538 5.148136 2.081902 2.650825 7.446647 27 H 4.888262 4.496941 2.589190 4.576305 8.022999 28 H 3.921129 5.421133 4.200788 4.016795 5.611733 29 H 5.281664 6.694452 4.990685 5.636987 5.739772 30 H 2.582078 3.410180 4.228878 4.188150 7.514049 31 H 3.355145 2.701030 3.998223 4.635579 8.763945 32 H 0.971134 2.897494 7.651344 7.586384 10.082368 33 H 3.301871 0.971615 7.167628 8.021075 11.731220 34 H 6.931281 6.508708 0.969080 3.648339 7.480903 35 H 7.418406 8.032200 2.971382 0.980030 4.529529 21 22 23 24 25 21 H 0.000000 22 H 1.783344 0.000000 23 H 3.457313 2.261584 0.000000 24 H 4.773073 4.445705 2.774468 0.000000 25 H 5.374221 5.013813 3.338031 3.056207 0.000000 26 H 7.207067 7.111608 5.352700 3.710252 2.452190 27 H 8.308861 7.763067 5.613928 3.844202 3.798051 28 H 5.820677 4.753461 2.556338 3.060657 2.421125 29 H 6.591939 5.303579 3.258053 3.474553 4.527814 30 H 7.366967 6.601967 4.578707 4.388371 2.311335 31 H 8.607532 8.061802 6.029798 5.097358 3.277759 32 H 9.950713 8.812830 6.983353 7.596879 5.592465 33 H 11.661944 10.837686 8.742191 8.180099 6.446732 34 H 7.679561 7.639382 5.873039 3.352999 4.065769 35 H 4.121362 4.585141 3.706980 2.467622 2.740361 26 27 28 29 30 26 H 0.000000 27 H 2.606329 0.000000 28 H 4.031030 3.689506 0.000000 29 H 5.600103 4.297610 2.327131 0.000000 30 H 3.022592 3.064823 2.295488 4.236240 0.000000 31 H 2.460986 2.465534 3.816521 5.398086 1.775418 32 H 6.384746 5.825055 4.739361 5.992532 3.523227 33 H 5.807607 4.923194 6.227195 7.298310 4.295644 34 H 2.300226 2.414181 4.871730 5.534457 4.610299 35 H 3.406342 5.027804 4.328165 5.635627 4.912196 31 32 33 34 35 31 H 0.000000 32 H 4.239518 0.000000 33 H 3.411083 3.541564 0.000000 34 H 4.015031 7.896174 6.966662 0.000000 35 H 5.441227 8.304944 8.825958 3.865178 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.196118 -1.940834 -0.772252 2 6 0 4.284099 -0.768516 -0.460321 3 8 0 4.727688 0.374460 -0.339914 4 7 0 2.957740 -1.062102 -0.322547 5 6 0 2.031224 -0.106881 0.289295 6 6 0 1.530961 0.981563 -0.684710 7 6 0 0.583778 1.917813 0.096615 8 6 0 -0.568035 1.120582 0.751770 9 8 0 -0.068946 0.015110 1.504653 10 6 0 0.805553 -0.859768 0.818636 11 8 0 1.237901 -1.833616 1.722257 12 6 0 -1.652470 0.715501 -0.249762 13 8 0 -2.705620 0.060103 0.487969 14 15 0 -4.028709 -0.472168 -0.231530 15 8 0 -5.008134 -1.095808 0.676101 16 8 0 -3.401575 -1.390545 -1.406161 17 8 0 -4.607054 0.793509 -1.072380 18 8 0 1.372796 2.563504 1.085040 19 8 0 2.543985 1.707916 -1.326416 20 1 0 5.818248 -2.149511 0.104970 21 1 0 5.864183 -1.658989 -1.590139 22 1 0 4.654984 -2.851512 -1.046040 23 1 0 2.718052 -2.038774 -0.207881 24 1 0 2.521058 0.377975 1.140523 25 1 0 0.938290 0.486654 -1.471648 26 1 0 0.171884 2.652078 -0.613276 27 1 0 -1.050035 1.753290 1.506168 28 1 0 0.267512 -1.334525 -0.024165 29 1 0 0.443116 -2.230099 2.116548 30 1 0 -1.282917 0.034079 -1.020335 31 1 0 -2.053458 1.609048 -0.741319 32 1 0 -4.079656 -1.959667 -1.805420 33 1 0 -5.426284 1.107048 -0.654539 34 1 0 0.839442 3.256001 1.503486 35 1 0 3.386347 1.550308 -0.850976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6849419 0.1542519 0.1439114 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.5040745533 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65543690 A.U. after 12 cycles Convg = 0.6726D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001305465 RMS 0.000182331 Step number 36 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.69D-01 RLast= 4.61D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00101 0.00154 0.00247 0.00278 0.00381 Eigenvalues --- 0.00641 0.00913 0.01134 0.01316 0.01377 Eigenvalues --- 0.01654 0.01791 0.02276 0.02970 0.03042 Eigenvalues --- 0.03154 0.03975 0.04351 0.04492 0.04586 Eigenvalues --- 0.04891 0.05020 0.05344 0.05588 0.05686 Eigenvalues --- 0.05880 0.06183 0.06475 0.06610 0.06957 Eigenvalues --- 0.07127 0.07289 0.07437 0.08037 0.09272 Eigenvalues --- 0.10728 0.11651 0.12874 0.13617 0.14068 Eigenvalues --- 0.14366 0.14598 0.14976 0.15344 0.15795 Eigenvalues --- 0.15980 0.15994 0.16071 0.16104 0.16233 Eigenvalues --- 0.16428 0.16884 0.17749 0.18707 0.19736 Eigenvalues --- 0.20009 0.20445 0.21938 0.22159 0.23053 Eigenvalues --- 0.24658 0.24974 0.25431 0.26027 0.26716 Eigenvalues --- 0.26900 0.27529 0.28062 0.34174 0.34228 Eigenvalues --- 0.34285 0.34310 0.34334 0.34388 0.34441 Eigenvalues --- 0.34588 0.34640 0.34691 0.37174 0.38032 Eigenvalues --- 0.38572 0.40249 0.41141 0.41452 0.42963 Eigenvalues --- 0.45854 0.50811 0.50958 0.51343 0.59286 Eigenvalues --- 0.60551 0.62283 0.72069 0.75111 0.77047 Eigenvalues --- 0.80435 0.94148 0.99313 1.017981000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.55983 0.74212 0.05890 -0.36234 0.08408 DIIS coeff's: -0.04393 0.00141 -0.04008 Cosine: 0.991 > 0.500 Length: 0.990 GDIIS step was calculated using 8 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.03324121 RMS(Int)= 0.00151839 Iteration 2 RMS(Cart)= 0.00152419 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86803 0.00009 -0.00005 -0.00021 -0.00025 2.86778 R2 2.07019 0.00002 0.00054 0.00003 0.00057 2.07076 R3 2.06550 -0.00001 -0.00058 -0.00002 -0.00060 2.06490 R4 2.06761 -0.00002 -0.00003 0.00006 0.00003 2.06764 R5 2.32802 -0.00005 0.00016 -0.00004 0.00012 2.32814 R6 2.58029 -0.00007 0.00029 -0.00025 0.00004 2.58034 R7 2.76781 -0.00006 0.00063 -0.00026 0.00037 2.76818 R8 1.91272 -0.00002 0.00017 -0.00004 0.00014 1.91286 R9 2.91757 -0.00004 0.00029 -0.00021 0.00009 2.91766 R10 2.89647 0.00002 0.00011 -0.00015 -0.00004 2.89643 R11 2.06976 -0.00001 -0.00001 -0.00002 -0.00003 2.06973 R12 2.91789 0.00001 0.00024 0.00007 0.00031 2.91820 R13 2.64939 -0.00006 -0.00005 -0.00008 -0.00012 2.64927 R14 2.08339 -0.00000 -0.00007 -0.00001 -0.00008 2.08331 R15 2.92235 0.00002 0.00024 0.00009 0.00033 2.92268 R16 2.68344 -0.00003 -0.00019 0.00005 -0.00014 2.68330 R17 2.08106 -0.00000 0.00010 0.00002 0.00011 2.08117 R18 2.69774 0.00003 -0.00043 0.00002 -0.00041 2.69733 R19 2.89267 -0.00004 0.00033 -0.00011 0.00022 2.89289 R20 2.07161 0.00000 0.00006 0.00000 0.00007 2.07168 R21 2.67300 -0.00002 0.00015 -0.00003 0.00012 2.67311 R22 2.64010 -0.00005 -0.00014 -0.00007 -0.00021 2.63989 R23 2.09171 0.00001 -0.00013 -0.00003 -0.00016 2.09155 R24 1.83639 0.00001 0.00001 0.00002 0.00002 1.83641 R25 2.72731 0.00014 0.00030 -0.00024 0.00006 2.72737 R26 2.06551 -0.00000 -0.00023 -0.00005 -0.00028 2.06523 R27 2.07082 0.00003 0.00004 0.00005 0.00009 2.07091 R28 3.01857 -0.00047 -0.00053 0.00032 -0.00021 3.01836 R29 2.78502 0.00014 -0.00034 -0.00006 -0.00040 2.78462 R30 3.05673 -0.00032 -0.00184 -0.00034 -0.00218 3.05455 R31 3.07245 0.00028 0.00221 -0.00020 0.00201 3.07446 R32 1.83518 0.00007 0.00023 -0.00019 0.00004 1.83521 R33 1.83609 0.00015 0.00038 -0.00009 0.00028 1.83637 R34 1.83130 -0.00000 0.00002 0.00001 0.00003 1.83132 R35 1.85199 -0.00005 0.00020 -0.00006 0.00013 1.85212 A1 1.90056 -0.00001 0.00040 0.00003 0.00044 1.90100 A2 1.89854 -0.00001 0.00040 -0.00005 0.00035 1.89889 A3 1.97920 0.00007 -0.00148 0.00026 -0.00122 1.97798 A4 1.87675 -0.00004 0.00061 0.00004 0.00065 1.87740 A5 1.89938 -0.00001 -0.00129 -0.00022 -0.00151 1.89786 A6 1.90675 -0.00000 0.00145 -0.00006 0.00139 1.90814 A7 2.11807 -0.00005 0.00012 0.00021 0.00033 2.11841 A8 2.02459 0.00003 -0.00025 -0.00001 -0.00025 2.02434 A9 2.14052 0.00002 0.00011 -0.00021 -0.00010 2.14042 A10 2.11344 -0.00002 -0.00055 0.00006 -0.00047 2.11297 A11 2.03637 0.00004 -0.00040 0.00005 -0.00034 2.03602 A12 2.01771 -0.00001 -0.00094 0.00042 -0.00051 2.01720 A13 1.98364 -0.00003 0.00007 -0.00019 -0.00013 1.98351 A14 1.90685 0.00001 0.00015 0.00018 0.00033 1.90718 A15 1.90759 0.00001 -0.00013 -0.00003 -0.00016 1.90743 A16 1.88080 0.00002 0.00002 -0.00001 0.00001 1.88081 A17 1.89983 -0.00002 0.00007 -0.00009 -0.00002 1.89981 A18 1.88249 0.00001 -0.00018 0.00016 -0.00002 1.88246 A19 1.88284 0.00000 0.00022 -0.00001 0.00021 1.88305 A20 2.00410 -0.00005 0.00017 -0.00032 -0.00015 2.00395 A21 1.88391 0.00002 -0.00022 0.00019 -0.00003 1.88388 A22 1.93982 0.00004 0.00038 -0.00002 0.00037 1.94019 A23 1.87928 -0.00001 -0.00057 0.00032 -0.00025 1.87903 A24 1.86951 0.00001 -0.00005 -0.00012 -0.00017 1.86935 A25 1.93765 0.00000 -0.00016 0.00010 -0.00006 1.93759 A26 1.86198 -0.00001 -0.00010 -0.00004 -0.00014 1.86184 A27 1.88340 0.00000 -0.00020 0.00014 -0.00005 1.88335 A28 1.93197 -0.00001 0.00023 -0.00002 0.00021 1.93218 A29 1.91585 0.00001 0.00019 -0.00013 0.00007 1.91592 A30 1.93194 0.00000 0.00001 -0.00005 -0.00004 1.93190 A31 1.94147 -0.00001 -0.00006 -0.00004 -0.00011 1.94136 A32 1.96806 0.00006 -0.00081 0.00035 -0.00046 1.96759 A33 1.89809 -0.00001 0.00031 0.00003 0.00034 1.89843 A34 1.96905 -0.00003 0.00034 -0.00017 0.00018 1.96923 A35 1.81081 0.00000 -0.00017 -0.00001 -0.00018 1.81064 A36 1.86659 -0.00002 0.00048 -0.00019 0.00029 1.86688 A37 2.02564 0.00000 -0.00012 -0.00025 -0.00037 2.02527 A38 1.93699 -0.00001 -0.00069 -0.00014 -0.00083 1.93616 A39 1.89474 0.00003 0.00024 -0.00004 0.00021 1.89494 A40 1.91392 -0.00002 0.00047 -0.00009 0.00037 1.91429 A41 1.88470 -0.00001 0.00007 0.00009 0.00016 1.88486 A42 1.91139 0.00001 -0.00009 0.00013 0.00004 1.91143 A43 1.92189 -0.00000 0.00001 0.00005 0.00005 1.92194 A44 1.86892 -0.00002 0.00027 -0.00017 0.00009 1.86902 A45 1.87831 -0.00011 0.00002 -0.00012 -0.00010 1.87821 A46 1.96787 -0.00001 0.00081 -0.00026 0.00054 1.96841 A47 1.91446 0.00005 -0.00062 0.00029 -0.00033 1.91413 A48 1.90073 0.00003 -0.00093 -0.00017 -0.00110 1.89963 A49 1.90982 0.00003 0.00111 0.00018 0.00128 1.91110 A50 1.89213 -0.00000 -0.00035 0.00009 -0.00026 1.89187 A51 2.12410 0.00013 0.00079 -0.00004 0.00075 2.12485 A52 1.99772 0.00072 -0.00208 0.00017 -0.00191 1.99580 A53 1.76720 -0.00124 -0.00843 -0.00011 -0.00855 1.75865 A54 1.84231 -0.00009 0.00859 0.00007 0.00865 1.85096 A55 2.05401 -0.00002 0.01015 -0.00042 0.00972 2.06374 A56 1.99492 -0.00068 -0.00514 0.00012 -0.00502 1.98989 A57 1.77658 0.00131 -0.00310 0.00019 -0.00292 1.77366 A58 1.93967 0.00005 0.00828 -0.00003 0.00825 1.94793 A59 1.90575 -0.00001 -0.00155 0.00030 -0.00125 1.90450 A60 1.89619 -0.00004 -0.00019 0.00016 -0.00003 1.89616 A61 1.89198 -0.00010 0.00012 -0.00024 -0.00012 1.89186 D1 1.22411 -0.00003 0.05164 0.00038 0.05202 1.27613 D2 -1.91623 -0.00001 0.05662 -0.00003 0.05658 -1.85965 D3 -0.81640 0.00003 0.05047 0.00034 0.05081 -0.76559 D4 2.32645 0.00005 0.05544 -0.00007 0.05537 2.38182 D5 -2.94172 -0.00000 0.04931 0.00029 0.04960 -2.89213 D6 0.20113 0.00002 0.05428 -0.00012 0.05416 0.25529 D7 2.87941 -0.00002 -0.00994 0.00131 -0.00862 2.87078 D8 0.25792 -0.00004 -0.00582 0.00009 -0.00573 0.25220 D9 -0.26091 0.00001 -0.00490 0.00090 -0.00400 -0.26491 D10 -2.88239 -0.00002 -0.00077 -0.00033 -0.00110 -2.88350 D11 1.43309 -0.00008 0.00138 0.00085 0.00224 1.43533 D12 -2.74902 -0.00006 0.00156 0.00084 0.00240 -2.74662 D13 -0.69292 -0.00004 0.00136 0.00111 0.00247 -0.69045 D14 -2.22340 -0.00004 -0.00254 0.00196 -0.00058 -2.22398 D15 -0.12233 -0.00003 -0.00236 0.00195 -0.00041 -0.12274 D16 1.93377 -0.00001 -0.00257 0.00223 -0.00035 1.93343 D17 -3.13042 -0.00000 0.00004 0.00008 0.00012 -3.13030 D18 -0.95696 0.00001 0.00083 -0.00017 0.00066 -0.95630 D19 1.12664 0.00000 0.00071 -0.00038 0.00033 1.12696 D20 1.03706 -0.00001 -0.00020 -0.00001 -0.00022 1.03684 D21 -3.07266 0.00000 0.00058 -0.00027 0.00032 -3.07235 D22 -0.98907 -0.00000 0.00046 -0.00048 -0.00002 -0.98908 D23 -1.00010 -0.00002 -0.00004 -0.00015 -0.00018 -1.00029 D24 1.17336 -0.00001 0.00075 -0.00040 0.00035 1.17371 D25 -3.02623 -0.00002 0.00063 -0.00061 0.00002 -3.02622 D26 3.06661 0.00002 -0.00072 -0.00044 -0.00116 3.06544 D27 0.99788 0.00002 -0.00054 -0.00045 -0.00100 0.99688 D28 -1.10254 0.00002 -0.00097 -0.00043 -0.00140 -1.10394 D29 -1.05363 0.00000 -0.00054 -0.00057 -0.00111 -1.05474 D30 -3.12235 0.00000 -0.00037 -0.00058 -0.00094 -3.12330 D31 1.06041 -0.00000 -0.00079 -0.00056 -0.00135 1.05906 D32 0.99481 0.00000 -0.00055 -0.00059 -0.00114 0.99367 D33 -1.07392 -0.00000 -0.00037 -0.00060 -0.00097 -1.07489 D34 3.10885 -0.00000 -0.00080 -0.00058 -0.00138 3.10747 D35 -0.97370 0.00001 0.00077 0.00036 0.00114 -0.97256 D36 1.13270 -0.00001 0.00090 0.00037 0.00128 1.13397 D37 -3.07388 -0.00001 0.00075 0.00037 0.00112 -3.07275 D38 3.09796 0.00005 0.00015 0.00079 0.00093 3.09889 D39 -1.07883 0.00003 0.00028 0.00079 0.00107 -1.07776 D40 0.99778 0.00003 0.00013 0.00079 0.00092 0.99870 D41 1.05546 0.00002 0.00033 0.00074 0.00108 1.05654 D42 -3.12133 0.00001 0.00046 0.00075 0.00122 -3.12012 D43 -1.04472 0.00000 0.00032 0.00075 0.00106 -1.04366 D44 -0.26774 0.00003 -0.00139 0.00055 -0.00084 -0.26858 D45 1.87540 0.00002 -0.00067 0.00028 -0.00038 1.87501 D46 -2.35933 0.00003 -0.00116 0.00059 -0.00058 -2.35992 D47 0.89084 -0.00001 -0.00005 -0.00019 -0.00024 0.89060 D48 -1.34140 -0.00000 0.00019 -0.00022 -0.00002 -1.34143 D49 2.87456 -0.00001 -0.00011 -0.00021 -0.00032 2.87424 D50 -1.17367 0.00002 0.00002 -0.00020 -0.00017 -1.17384 D51 2.87727 0.00002 0.00027 -0.00022 0.00005 2.87732 D52 0.81005 0.00001 -0.00004 -0.00022 -0.00025 0.80980 D53 2.97167 0.00001 -0.00027 -0.00003 -0.00030 2.97137 D54 0.73942 0.00001 -0.00002 -0.00006 -0.00008 0.73934 D55 -1.32780 0.00000 -0.00033 -0.00005 -0.00038 -1.32818 D56 2.99290 -0.00000 0.00604 -0.00007 0.00597 2.99887 D57 -1.18026 -0.00002 0.00593 0.00001 0.00594 -1.17433 D58 0.94817 -0.00000 0.00633 -0.00020 0.00614 0.95431 D59 -0.92156 -0.00001 -0.00133 -0.00027 -0.00160 -0.92315 D60 1.31016 0.00004 -0.00220 0.00003 -0.00217 1.30799 D61 -2.95934 0.00001 -0.00157 -0.00028 -0.00184 -2.96118 D62 -3.07751 -0.00003 -0.00881 -0.00332 -0.01213 -3.08964 D63 1.10922 0.00001 -0.00815 -0.00288 -0.01103 1.09819 D64 -1.00120 -0.00002 -0.00782 -0.00301 -0.01083 -1.01203 D65 0.98798 -0.00004 -0.00833 -0.00342 -0.01175 0.97623 D66 -1.10847 -0.00001 -0.00768 -0.00297 -0.01065 -1.11912 D67 3.06429 -0.00003 -0.00734 -0.00311 -0.01045 3.05385 D68 -0.99196 -0.00002 -0.00859 -0.00321 -0.01180 -1.00376 D69 -3.08841 0.00002 -0.00794 -0.00276 -0.01070 -3.09911 D70 1.08435 -0.00001 -0.00760 -0.00290 -0.01050 1.07385 D71 1.01823 -0.00001 0.00149 0.00066 0.00215 1.02038 D72 3.09301 0.00002 0.00142 0.00059 0.00201 3.09503 D73 -1.09729 0.00001 0.00142 0.00078 0.00219 -1.09510 D74 3.03527 0.00001 0.00626 -0.00078 0.00548 3.04074 D75 0.93379 0.00000 0.00691 -0.00065 0.00626 0.94006 D76 -1.15246 0.00000 0.00698 -0.00089 0.00609 -1.14637 D77 3.11636 0.00008 -0.03230 0.00566 -0.02664 3.08972 D78 -1.02839 0.00003 -0.03186 0.00517 -0.02669 -1.05508 D79 1.03708 0.00006 -0.03219 0.00528 -0.02690 1.01017 D80 -3.12508 -0.00009 0.00862 -0.00378 0.00483 -3.12025 D81 0.93003 0.00041 0.00329 -0.00328 0.00002 0.93005 D82 -0.91587 -0.00054 0.00717 -0.00346 0.00371 -0.91216 D83 2.90099 0.00020 0.14323 0.00374 0.14698 3.04797 D84 0.71002 0.00026 0.14634 0.00387 0.15021 0.86023 D85 -1.48476 0.00011 0.14906 0.00383 0.15289 -1.33186 D86 -1.91731 -0.00015 0.07182 -0.00005 0.07177 -1.84554 D87 0.29361 0.00025 0.07221 0.00030 0.07251 0.36612 D88 2.52684 0.00076 0.07952 -0.00002 0.07950 2.60633 Item Value Threshold Converged? Maximum Force 0.001305 0.002500 YES RMS Force 0.000182 0.001667 YES Maximum Displacement 0.215317 0.010000 NO RMS Displacement 0.033107 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517564 0.000000 3 O 2.401595 1.231996 0.000000 4 N 2.446084 1.365455 2.279648 0.000000 5 C 3.807509 2.464641 2.810418 1.464856 0.000000 6 C 4.690925 3.270837 3.272402 2.518710 1.543957 7 C 6.077026 4.607004 4.443761 3.833356 2.496677 8 C 6.701539 5.346016 5.458020 4.283740 2.911233 9 O 6.057186 4.838695 5.150362 3.695858 2.428884 10 C 4.791163 3.707116 4.271796 2.444837 1.532723 11 O 4.674031 3.894746 4.615782 2.781129 2.380060 12 C 7.365042 6.122776 6.389597 4.941001 3.811790 13 O 8.236115 7.092258 7.478111 5.818964 4.734839 14 P 9.365639 8.328016 8.802850 7.018751 6.097593 15 O 10.337249 9.363683 9.895024 8.024708 7.114888 16 O 8.663311 7.786000 8.397765 6.478239 5.847375 17 O 10.210518 9.071147 9.391798 7.847813 6.851558 18 O 6.192362 4.687043 4.251688 4.200702 2.864178 19 O 4.548604 3.148963 2.742520 2.974721 2.483197 20 H 1.095799 2.140593 2.805224 3.067971 4.284295 21 H 1.092698 2.136746 2.629288 3.241651 4.552307 22 H 1.094148 2.194382 3.299088 2.574437 4.031089 23 H 2.542035 2.032057 3.143245 1.012241 2.109680 24 H 4.019645 2.641835 2.656631 2.098872 1.095252 25 H 4.955504 3.715272 3.957004 2.792496 2.155842 26 H 6.811785 5.352193 5.101582 4.652234 3.447550 27 H 7.604440 6.219073 6.219958 5.228365 3.799357 28 H 5.023254 4.081025 4.787692 2.721793 2.171838 29 H 5.562210 4.848975 5.583439 3.691737 3.220413 30 H 6.780547 5.652150 6.056351 4.435485 3.565831 31 H 8.081263 6.782007 6.911378 5.700053 4.553327 32 H 9.386335 8.589623 9.245012 7.290094 6.750424 33 H 11.048189 9.878470 10.163163 8.654793 7.588532 34 H 7.151564 5.649664 5.179342 5.144551 3.768210 35 H 3.935753 2.517551 1.855684 2.699100 2.425247 6 7 8 9 10 6 C 0.000000 7 C 1.544243 0.000000 8 C 2.547500 1.546617 0.000000 9 O 2.878552 2.455264 1.427365 0.000000 10 C 2.485339 2.878669 2.410606 1.414551 0.000000 11 O 3.715507 4.141136 3.595625 2.274514 1.396970 12 C 3.223829 2.562335 1.530852 2.465036 3.107400 13 O 4.486563 3.798278 2.400757 2.820080 3.632457 14 P 5.767900 5.205051 3.934155 4.354117 4.966913 15 O 6.992785 6.376488 4.960276 5.126109 5.815021 16 O 5.520719 5.385920 4.356414 4.658353 4.809564 17 O 6.170530 5.443653 4.444807 5.279983 5.980245 18 O 2.378936 1.419941 2.441558 2.958057 3.481412 19 O 1.401932 2.431743 3.788336 4.207688 3.770341 20 H 5.358728 6.616724 7.178323 6.390922 5.188086 21 H 5.175086 6.611480 7.403691 6.907166 5.673253 22 H 4.954202 6.374236 6.809091 6.097938 4.730602 23 H 3.280189 4.506155 4.658361 3.862379 2.470264 24 H 2.162441 2.686311 3.200302 2.639149 2.139711 25 H 1.102441 2.152444 2.759905 3.177766 2.660056 26 H 2.154864 1.101308 2.181145 3.390686 3.844981 27 H 3.472721 2.164512 1.096284 1.995654 3.277604 28 H 2.719366 3.269031 2.705576 2.066899 1.106801 29 H 4.398592 4.617792 3.758028 2.385600 1.921887 30 H 2.983650 2.872791 2.198530 2.806772 2.926164 31 H 3.646609 2.788598 2.161931 3.394125 4.088378 32 H 6.418165 6.327990 5.322604 5.610651 5.712799 33 H 6.936762 6.068071 5.008675 5.833390 6.672487 34 H 3.231383 1.958338 2.663239 3.362085 4.170681 35 H 1.947623 2.981351 4.288349 4.453780 3.905747 11 12 13 14 15 11 O 0.000000 12 C 4.327397 0.000000 13 O 4.531358 1.443262 0.000000 14 P 5.784690 2.657059 1.597248 0.000000 15 O 6.368702 3.922959 2.581377 1.473557 0.000000 16 O 5.642638 2.960620 2.475530 1.616398 2.652995 17 O 7.001737 3.078677 2.575893 1.626933 2.601815 18 O 4.447380 3.788039 4.824333 6.333349 7.364502 19 O 4.851987 4.444799 5.790326 7.014123 8.299616 20 H 4.818321 7.982562 8.767740 9.966853 10.847093 21 H 5.696050 8.022806 8.998679 10.096681 11.146740 22 H 4.535190 7.290875 8.055606 9.053664 9.975562 23 H 2.440279 5.165336 5.843616 6.934293 7.829383 24 H 2.622771 4.411047 5.269458 6.748483 7.681247 25 H 3.958790 2.873515 4.153225 5.213655 6.516516 26 H 5.168658 2.685022 4.029523 5.246941 6.521092 27 H 4.260049 2.127134 2.583538 4.100480 4.943720 28 H 2.059177 2.814881 3.307686 4.392625 5.322027 29 H 0.971788 4.319040 4.205768 5.351942 5.742901 30 H 4.171584 1.092872 2.072706 2.912140 4.252804 31 H 5.362397 1.095879 2.083215 2.905056 4.242151 32 H 6.476460 3.903670 3.355900 2.170722 2.847353 33 H 7.633200 3.789567 3.108235 2.151032 2.612141 34 H 5.108564 3.965450 4.881955 6.366899 7.330439 35 H 4.763129 5.142613 6.408360 7.714134 8.930803 16 17 18 19 20 16 O 0.000000 17 O 2.513821 0.000000 18 O 6.676702 6.597146 0.000000 19 O 6.700753 7.232574 2.813742 0.000000 20 H 9.365097 10.891752 6.543568 5.266233 0.000000 21 H 9.330494 10.831020 6.720366 4.754385 1.765658 22 H 8.222357 9.982482 6.685128 5.020841 1.779976 23 H 6.295367 7.925641 4.967031 3.913579 3.080910 24 H 6.697639 7.484406 2.470831 2.802669 4.260379 25 H 4.727619 5.593332 3.322250 2.022373 5.755980 26 H 5.435316 5.153107 2.081851 2.651686 7.440316 27 H 4.883178 4.484997 2.589778 4.576969 7.996806 28 H 3.943701 5.440952 4.200927 4.016448 5.577246 29 H 5.313291 6.702031 4.995496 5.637122 5.686117 30 H 2.581844 3.436965 4.225394 4.182256 7.489843 31 H 3.326725 2.701585 4.000494 4.644406 8.749673 32 H 0.971154 2.823470 7.634739 7.553441 10.111020 33 H 3.317734 0.971765 7.109768 8.002056 11.689464 34 H 6.920957 6.498232 0.969094 3.650444 7.470489 35 H 7.418911 8.049279 2.970969 0.980101 4.541841 21 22 23 24 25 21 H 0.000000 22 H 1.783980 0.000000 23 H 3.475936 2.273968 0.000000 24 H 4.767431 4.455832 2.774178 0.000000 25 H 5.407490 5.006460 3.338290 3.056165 0.000000 26 H 7.226891 7.107400 5.352819 3.710906 2.451667 27 H 8.319552 7.770528 5.613962 3.843990 3.798568 28 H 5.847713 4.762833 2.558021 3.060712 2.420739 29 H 6.595939 5.323325 3.255310 3.476613 4.526734 30 H 7.399939 6.601757 4.580788 4.387843 2.306221 31 H 8.644482 8.066701 6.034887 5.100753 3.286421 32 H 10.029556 8.874846 7.049187 7.629496 5.567952 33 H 11.694102 10.841913 8.736423 8.140881 6.442005 34 H 7.679247 7.643355 5.872300 3.352453 4.065868 35 H 4.128558 4.576026 3.706622 2.467341 2.740326 26 27 28 29 30 26 H 0.000000 27 H 2.607010 0.000000 28 H 4.029461 3.688186 0.000000 29 H 5.601395 4.300272 2.324795 0.000000 30 H 3.014478 3.065399 2.298838 4.241444 0.000000 31 H 2.466456 2.461590 3.817490 5.396841 1.775172 32 H 6.322429 5.818868 4.799252 6.103308 3.502104 33 H 5.768322 4.852425 6.217304 7.268529 4.298045 34 H 2.302183 2.411262 4.869160 5.535672 4.605451 35 H 3.407131 5.027939 4.328082 5.635965 4.907403 31 32 33 34 35 31 H 0.000000 32 H 4.160996 0.000000 33 H 3.375134 3.517426 0.000000 34 H 4.014701 7.868919 6.895563 0.000000 35 H 5.449002 8.288225 8.801945 3.866792 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.204713 -1.930926 -0.769433 2 6 0 4.288427 -0.760633 -0.463110 3 8 0 4.728744 0.383187 -0.338162 4 7 0 2.962376 -1.057881 -0.330067 5 6 0 2.033007 -0.108119 0.286398 6 6 0 1.530439 0.984018 -0.682347 7 6 0 0.580471 1.914241 0.103104 8 6 0 -0.568945 1.110659 0.755120 9 8 0 -0.066334 0.003570 1.502854 10 6 0 0.808990 -0.866490 0.811655 11 8 0 1.243188 -1.844628 1.709566 12 6 0 -1.652022 0.706819 -0.248555 13 8 0 -2.695689 0.030410 0.483726 14 15 0 -4.031471 -0.475501 -0.231077 15 8 0 -4.998918 -1.119416 0.674898 16 8 0 -3.413351 -1.353593 -1.439226 17 8 0 -4.627732 0.809340 -1.031432 18 8 0 1.367852 2.558164 1.093876 19 8 0 2.542033 1.715504 -1.320325 20 1 0 5.782973 -2.174077 0.129048 21 1 0 5.912433 -1.630203 -1.545762 22 1 0 4.668579 -2.827200 -1.095643 23 1 0 2.725011 -2.035706 -0.219851 24 1 0 2.521444 0.373652 1.140156 25 1 0 0.939174 0.491630 -1.471863 26 1 0 0.166287 2.650255 -0.603730 27 1 0 -1.052795 1.738342 1.512577 28 1 0 0.271257 -1.337267 -0.033460 29 1 0 0.449136 -2.248371 2.097952 30 1 0 -1.278264 0.038764 -1.028539 31 1 0 -2.063062 1.602421 -0.728028 32 1 0 -4.107744 -1.813284 -1.938868 33 1 0 -5.403174 1.149509 -0.554669 34 1 0 0.830827 3.243702 1.519064 35 1 0 3.384503 1.557810 -0.844956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6866656 0.1540394 0.1437624 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.4209299874 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65553222 A.U. after 11 cycles Convg = 0.6339D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000159631 RMS 0.000042968 Step number 37 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 3.24D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00090 0.00153 0.00246 0.00264 0.00365 Eigenvalues --- 0.00639 0.00907 0.01052 0.01288 0.01357 Eigenvalues --- 0.01606 0.01734 0.02116 0.02958 0.03031 Eigenvalues --- 0.03157 0.03984 0.04244 0.04488 0.04582 Eigenvalues --- 0.04891 0.05023 0.05347 0.05589 0.05684 Eigenvalues --- 0.05880 0.06184 0.06476 0.06614 0.06958 Eigenvalues --- 0.07136 0.07294 0.07454 0.08036 0.09276 Eigenvalues --- 0.10733 0.11671 0.12886 0.13633 0.14047 Eigenvalues --- 0.14362 0.14564 0.14971 0.15301 0.15885 Eigenvalues --- 0.15980 0.16009 0.16067 0.16138 0.16237 Eigenvalues --- 0.16441 0.16933 0.17763 0.18707 0.19720 Eigenvalues --- 0.20014 0.20450 0.21950 0.22124 0.23262 Eigenvalues --- 0.24916 0.24978 0.25571 0.26207 0.26739 Eigenvalues --- 0.27133 0.27562 0.28383 0.34181 0.34231 Eigenvalues --- 0.34298 0.34312 0.34333 0.34394 0.34440 Eigenvalues --- 0.34588 0.34641 0.34693 0.37264 0.38227 Eigenvalues --- 0.38629 0.40252 0.41133 0.41451 0.43093 Eigenvalues --- 0.45941 0.50834 0.50959 0.51343 0.59744 Eigenvalues --- 0.61205 0.62302 0.72652 0.75749 0.77094 Eigenvalues --- 0.80416 0.94163 0.99236 1.018211000.00000 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 Cosine: 0.215 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.19641 0.07437 -0.25330 0.17438 -0.33677 DIIS coeff's: 0.10618 0.25286 -0.04941 -0.77836 0.61363 Cosine: 0.605 > 0.500 Length: 1.252 GDIIS step was calculated using 10 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.00500790 RMS(Int)= 0.00001583 Iteration 2 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86778 0.00013 -0.00020 0.00007 -0.00013 2.86765 R2 2.07076 -0.00000 0.00005 -0.00000 0.00005 2.07081 R3 2.06490 0.00000 -0.00004 0.00002 -0.00002 2.06488 R4 2.06764 0.00000 0.00005 -0.00004 0.00001 2.06766 R5 2.32814 -0.00015 -0.00001 0.00002 0.00001 2.32814 R6 2.58034 -0.00001 -0.00008 -0.00007 -0.00016 2.58018 R7 2.76818 -0.00016 -0.00005 -0.00010 -0.00014 2.76803 R8 1.91286 -0.00001 0.00000 -0.00004 -0.00003 1.91283 R9 2.91766 -0.00007 -0.00002 0.00005 0.00003 2.91768 R10 2.89643 0.00001 0.00007 -0.00004 0.00004 2.89646 R11 2.06973 0.00000 -0.00005 0.00005 0.00000 2.06973 R12 2.91820 -0.00002 0.00005 0.00007 0.00012 2.91832 R13 2.64927 -0.00003 0.00008 0.00003 0.00011 2.64938 R14 2.08331 0.00000 -0.00003 0.00002 -0.00001 2.08330 R15 2.92268 -0.00003 0.00007 -0.00010 -0.00003 2.92266 R16 2.68330 0.00001 -0.00003 0.00000 -0.00003 2.68327 R17 2.08117 0.00000 0.00005 -0.00002 0.00002 2.08119 R18 2.69733 0.00005 -0.00014 0.00005 -0.00010 2.69723 R19 2.89289 0.00001 0.00016 -0.00006 0.00010 2.89299 R20 2.07168 0.00000 -0.00001 -0.00000 -0.00002 2.07166 R21 2.67311 -0.00002 0.00012 -0.00013 -0.00001 2.67311 R22 2.63989 -0.00004 -0.00001 -0.00005 -0.00006 2.63983 R23 2.09155 0.00002 -0.00008 0.00005 -0.00002 2.09153 R24 1.83641 0.00000 0.00001 0.00002 0.00002 1.83644 R25 2.72737 0.00004 -0.00008 -0.00006 -0.00014 2.72723 R26 2.06523 -0.00000 -0.00008 -0.00000 -0.00008 2.06514 R27 2.07091 0.00000 0.00002 0.00003 0.00006 2.07097 R28 3.01836 -0.00013 -0.00021 0.00016 -0.00005 3.01831 R29 2.78462 0.00005 -0.00000 -0.00003 -0.00003 2.78458 R30 3.05455 -0.00012 -0.00012 -0.00013 -0.00026 3.05429 R31 3.07446 0.00002 -0.00001 -0.00008 -0.00009 3.07437 R32 1.83521 0.00014 -0.00015 0.00005 -0.00010 1.83511 R33 1.83637 0.00016 -0.00007 0.00001 -0.00006 1.83631 R34 1.83132 -0.00000 -0.00001 -0.00001 -0.00002 1.83130 R35 1.85212 -0.00009 0.00004 -0.00007 -0.00003 1.85209 A1 1.90100 0.00002 -0.00007 0.00023 0.00017 1.90116 A2 1.89889 -0.00001 -0.00003 0.00000 -0.00002 1.89887 A3 1.97798 -0.00000 0.00018 -0.00018 -0.00000 1.97798 A4 1.87740 -0.00000 0.00003 -0.00003 0.00001 1.87740 A5 1.89786 -0.00000 -0.00021 0.00007 -0.00015 1.89772 A6 1.90814 -0.00000 0.00009 -0.00009 0.00000 1.90814 A7 2.11841 0.00007 0.00004 0.00002 0.00005 2.11846 A8 2.02434 -0.00006 0.00007 -0.00008 -0.00001 2.02433 A9 2.14042 -0.00001 -0.00011 0.00006 -0.00005 2.14038 A10 2.11297 -0.00005 0.00045 -0.00031 0.00015 2.11312 A11 2.03602 0.00005 0.00043 -0.00034 0.00012 2.03614 A12 2.01720 0.00001 0.00036 -0.00023 0.00016 2.01736 A13 1.98351 -0.00004 -0.00025 0.00020 -0.00007 1.98343 A14 1.90718 0.00003 0.00038 -0.00032 0.00007 1.90725 A15 1.90743 0.00002 -0.00030 0.00031 0.00001 1.90743 A16 1.88081 0.00002 0.00019 -0.00012 0.00007 1.88088 A17 1.89981 -0.00002 -0.00007 -0.00007 -0.00014 1.89967 A18 1.88246 0.00001 0.00009 -0.00001 0.00008 1.88255 A19 1.88305 0.00002 0.00017 -0.00007 0.00010 1.88315 A20 2.00395 -0.00005 -0.00033 0.00038 0.00005 2.00400 A21 1.88388 0.00001 0.00013 -0.00014 -0.00002 1.88386 A22 1.94019 0.00000 -0.00007 -0.00006 -0.00013 1.94006 A23 1.87903 -0.00000 0.00005 -0.00006 -0.00000 1.87903 A24 1.86935 0.00003 0.00007 -0.00007 -0.00001 1.86934 A25 1.93759 -0.00001 0.00015 -0.00007 0.00007 1.93766 A26 1.86184 -0.00001 -0.00009 0.00009 -0.00000 1.86184 A27 1.88335 0.00001 -0.00002 0.00006 0.00005 1.88339 A28 1.93218 -0.00000 -0.00007 -0.00007 -0.00015 1.93203 A29 1.91592 0.00001 0.00003 -0.00004 -0.00000 1.91592 A30 1.93190 0.00000 -0.00000 0.00004 0.00003 1.93193 A31 1.94136 0.00000 0.00006 -0.00015 -0.00009 1.94127 A32 1.96759 0.00001 -0.00019 0.00008 -0.00011 1.96748 A33 1.89843 -0.00001 -0.00016 0.00003 -0.00013 1.89830 A34 1.96923 -0.00000 0.00030 -0.00019 0.00011 1.96935 A35 1.81064 -0.00000 -0.00010 0.00007 -0.00003 1.81060 A36 1.86688 0.00001 0.00008 0.00020 0.00027 1.86716 A37 2.02527 -0.00001 -0.00009 -0.00010 -0.00019 2.02507 A38 1.93616 -0.00000 -0.00031 0.00015 -0.00016 1.93600 A39 1.89494 0.00002 0.00011 0.00006 0.00017 1.89511 A40 1.91429 -0.00002 0.00008 -0.00005 0.00003 1.91432 A41 1.88486 0.00000 0.00007 -0.00001 0.00005 1.88491 A42 1.91143 0.00000 0.00000 -0.00008 -0.00008 1.91135 A43 1.92194 0.00001 0.00006 -0.00007 -0.00001 1.92193 A44 1.86902 0.00000 -0.00008 0.00009 0.00001 1.86903 A45 1.87821 -0.00001 -0.00001 0.00002 0.00000 1.87821 A46 1.96841 0.00000 0.00026 0.00002 0.00028 1.96869 A47 1.91413 0.00002 -0.00035 -0.00003 -0.00038 1.91376 A48 1.89963 0.00000 -0.00000 0.00011 0.00010 1.89973 A49 1.91110 -0.00001 0.00014 -0.00014 0.00000 1.91110 A50 1.89187 -0.00001 -0.00003 0.00002 -0.00001 1.89186 A51 2.12485 0.00008 0.00012 0.00009 0.00022 2.12507 A52 1.99580 0.00003 0.00082 -0.00027 0.00055 1.99636 A53 1.75865 -0.00005 -0.00060 -0.00014 -0.00076 1.75789 A54 1.85096 -0.00002 -0.00056 0.00052 -0.00004 1.85092 A55 2.06374 -0.00002 -0.00035 0.00039 0.00004 2.06378 A56 1.98989 0.00003 -0.00046 0.00014 -0.00033 1.98956 A57 1.77366 0.00001 0.00118 -0.00067 0.00049 1.77414 A58 1.94793 -0.00000 0.00055 -0.00003 0.00053 1.94845 A59 1.90450 0.00009 0.00047 -0.00013 0.00034 1.90484 A60 1.89616 -0.00002 0.00007 -0.00009 -0.00003 1.89613 A61 1.89186 -0.00007 -0.00004 0.00030 0.00025 1.89211 D1 1.27613 0.00001 0.00089 0.00084 0.00173 1.27786 D2 -1.85965 -0.00002 0.00115 0.00062 0.00177 -1.85788 D3 -0.76559 0.00000 0.00090 0.00075 0.00165 -0.76394 D4 2.38182 -0.00002 0.00116 0.00052 0.00168 2.38351 D5 -2.89213 0.00002 0.00069 0.00098 0.00167 -2.89046 D6 0.25529 -0.00001 0.00095 0.00075 0.00170 0.25699 D7 2.87078 0.00004 0.00052 -0.00006 0.00046 2.87125 D8 0.25220 0.00000 -0.00230 0.00183 -0.00047 0.25173 D9 -0.26491 0.00001 0.00079 -0.00029 0.00050 -0.26441 D10 -2.88350 -0.00003 -0.00204 0.00161 -0.00043 -2.88393 D11 1.43533 -0.00010 0.00006 -0.00026 -0.00020 1.43513 D12 -2.74662 -0.00009 0.00041 -0.00052 -0.00011 -2.74673 D13 -0.69045 -0.00005 0.00057 -0.00054 0.00003 -0.69042 D14 -2.22398 -0.00005 0.00288 -0.00217 0.00071 -2.22327 D15 -0.12274 -0.00004 0.00322 -0.00242 0.00080 -0.12195 D16 1.93343 -0.00000 0.00338 -0.00244 0.00094 1.93437 D17 -3.13030 0.00002 0.00003 -0.00037 -0.00034 -3.13064 D18 -0.95630 -0.00000 -0.00016 -0.00023 -0.00039 -0.95669 D19 1.12696 0.00000 -0.00019 -0.00019 -0.00038 1.12658 D20 1.03684 0.00000 -0.00042 -0.00000 -0.00043 1.03642 D21 -3.07235 -0.00002 -0.00061 0.00013 -0.00048 -3.07282 D22 -0.98908 -0.00001 -0.00064 0.00017 -0.00047 -0.98955 D23 -1.00029 -0.00001 -0.00060 0.00011 -0.00049 -1.00078 D24 1.17371 -0.00003 -0.00079 0.00025 -0.00054 1.17317 D25 -3.02622 -0.00002 -0.00082 0.00029 -0.00053 -3.02675 D26 3.06544 0.00004 -0.00021 0.00008 -0.00013 3.06531 D27 0.99688 0.00003 -0.00017 -0.00004 -0.00021 0.99668 D28 -1.10394 0.00002 -0.00035 0.00004 -0.00032 -1.10426 D29 -1.05474 0.00001 -0.00018 0.00004 -0.00014 -1.05488 D30 -3.12330 -0.00000 -0.00015 -0.00007 -0.00022 -3.12351 D31 1.05906 -0.00001 -0.00033 0.00001 -0.00032 1.05874 D32 0.99367 -0.00000 -0.00011 -0.00011 -0.00023 0.99344 D33 -1.07489 -0.00001 -0.00008 -0.00022 -0.00030 -1.07519 D34 3.10747 -0.00002 -0.00026 -0.00015 -0.00041 3.10706 D35 -0.97256 -0.00001 0.00082 -0.00036 0.00046 -0.97210 D36 1.13397 -0.00002 0.00076 -0.00044 0.00032 1.13430 D37 -3.07275 -0.00002 0.00070 -0.00031 0.00039 -3.07236 D38 3.09889 0.00004 0.00116 -0.00075 0.00041 3.09930 D39 -1.07776 0.00003 0.00110 -0.00083 0.00027 -1.07749 D40 0.99870 0.00003 0.00104 -0.00070 0.00034 0.99904 D41 1.05654 0.00001 0.00109 -0.00059 0.00049 1.05703 D42 -3.12012 0.00000 0.00102 -0.00067 0.00035 -3.11976 D43 -1.04366 0.00000 0.00097 -0.00055 0.00042 -1.04324 D44 -0.26858 0.00004 -0.00046 0.00140 0.00095 -0.26763 D45 1.87501 0.00003 -0.00052 0.00154 0.00102 1.87604 D46 -2.35992 0.00004 -0.00044 0.00140 0.00095 -2.35897 D47 0.89060 -0.00000 -0.00036 0.00044 0.00008 0.89068 D48 -1.34143 -0.00000 -0.00067 0.00076 0.00009 -1.34133 D49 2.87424 -0.00001 -0.00054 0.00045 -0.00009 2.87415 D50 -1.17384 0.00002 -0.00030 0.00043 0.00013 -1.17371 D51 2.87732 0.00001 -0.00061 0.00075 0.00014 2.87746 D52 0.80980 0.00000 -0.00048 0.00044 -0.00004 0.80976 D53 2.97137 0.00001 -0.00027 0.00045 0.00018 2.97155 D54 0.73934 0.00001 -0.00058 0.00078 0.00020 0.73954 D55 -1.32818 -0.00000 -0.00045 0.00047 0.00002 -1.32817 D56 2.99887 -0.00000 -0.00126 -0.00094 -0.00219 2.99668 D57 -1.17433 -0.00002 -0.00118 -0.00101 -0.00219 -1.17652 D58 0.95431 -0.00001 -0.00119 -0.00108 -0.00227 0.95204 D59 -0.92315 0.00000 -0.00044 -0.00026 -0.00069 -0.92385 D60 1.30799 0.00001 -0.00039 -0.00044 -0.00083 1.30716 D61 -2.96118 0.00002 -0.00022 -0.00026 -0.00047 -2.96166 D62 -3.08964 0.00000 -0.00219 -0.00061 -0.00280 -3.09244 D63 1.09819 -0.00000 -0.00234 -0.00076 -0.00310 1.09509 D64 -1.01203 -0.00001 -0.00223 -0.00078 -0.00301 -1.01504 D65 0.97623 -0.00000 -0.00237 -0.00030 -0.00267 0.97356 D66 -1.11912 -0.00000 -0.00252 -0.00046 -0.00297 -1.12209 D67 3.05385 -0.00001 -0.00241 -0.00047 -0.00288 3.05096 D68 -1.00376 -0.00000 -0.00245 -0.00040 -0.00285 -1.00662 D69 -3.09911 -0.00000 -0.00260 -0.00055 -0.00315 -3.10226 D70 1.07385 -0.00001 -0.00249 -0.00057 -0.00306 1.07079 D71 1.02038 -0.00002 0.00061 0.00010 0.00071 1.02110 D72 3.09503 -0.00000 0.00060 0.00026 0.00086 3.09589 D73 -1.09510 0.00000 0.00072 0.00012 0.00083 -1.09427 D74 3.04074 -0.00000 0.00080 -0.00032 0.00048 3.04122 D75 0.94006 -0.00001 0.00107 -0.00053 0.00054 0.94060 D76 -1.14637 -0.00001 0.00100 -0.00038 0.00062 -1.14576 D77 3.08972 0.00008 -0.00187 0.00400 0.00212 3.09185 D78 -1.05508 0.00008 -0.00157 0.00409 0.00252 -1.05256 D79 1.01017 0.00007 -0.00153 0.00410 0.00258 1.01275 D80 -3.12025 -0.00014 -0.00239 -0.00345 -0.00586 -3.12610 D81 0.93005 -0.00011 -0.00201 -0.00368 -0.00569 0.92437 D82 -0.91216 -0.00010 -0.00288 -0.00305 -0.00593 -0.91809 D83 3.04797 0.00008 0.00957 0.00419 0.01378 3.06175 D84 0.86023 0.00009 0.00923 0.00441 0.01364 0.87387 D85 -1.33186 0.00005 0.00916 0.00452 0.01366 -1.31821 D86 -1.84554 -0.00003 -0.00404 0.00057 -0.00345 -1.84899 D87 0.36612 0.00001 -0.00371 0.00072 -0.00299 0.36313 D88 2.60633 0.00002 -0.00356 0.00081 -0.00278 2.60355 Item Value Threshold Converged? Maximum Force 0.000160 0.002500 YES RMS Force 0.000043 0.001667 YES Maximum Displacement 0.036050 0.010000 NO RMS Displacement 0.005009 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517494 0.000000 3 O 2.401572 1.232001 0.000000 4 N 2.445949 1.365373 2.279551 0.000000 5 C 3.807426 2.464611 2.810367 1.464780 0.000000 6 C 4.690573 3.270676 3.272341 2.518599 1.543972 7 C 6.077025 4.607161 4.444069 3.833386 2.496835 8 C 6.701359 5.345967 5.458082 4.283598 2.911219 9 O 6.057094 4.838566 5.150119 3.695748 2.428765 10 C 4.791149 3.707124 4.271752 2.444850 1.532743 11 O 4.674303 3.894937 4.615884 2.781235 2.380197 12 C 7.364194 6.122253 6.389361 4.940408 3.811457 13 O 8.232658 7.089487 7.476118 5.815905 4.732585 14 P 9.359906 8.323564 8.799696 7.013966 6.094273 15 O 10.326322 9.355188 9.888911 8.015668 7.108767 16 O 8.655059 7.778250 8.390226 6.470956 5.841167 17 O 10.212388 9.073965 9.395824 7.849919 6.854007 18 O 6.192981 4.687664 4.252366 4.201066 2.864548 19 O 4.548452 3.148998 2.742555 2.974881 2.483299 20 H 1.095823 2.140672 2.806003 3.067267 4.283910 21 H 1.092686 2.136659 2.628776 3.241952 4.552397 22 H 1.094156 2.194325 3.298935 2.574522 4.031229 23 H 2.541954 2.032042 3.143235 1.012225 2.109698 24 H 4.019781 2.641867 2.656465 2.098811 1.095252 25 H 4.954667 3.714758 3.956656 2.792193 2.155837 26 H 6.811679 5.352341 5.102011 4.652230 3.447697 27 H 7.604410 6.219105 6.220049 5.228278 3.799374 28 H 5.023315 4.081152 4.787780 2.722003 2.171866 29 H 5.562390 4.849111 5.583550 3.691763 3.220551 30 H 6.779646 5.651401 6.055482 4.435104 3.565659 31 H 8.082305 6.783356 6.913056 5.701184 4.554377 32 H 9.377731 8.581063 9.235847 7.282672 6.744053 33 H 11.050867 9.882822 10.169696 8.657915 7.592760 34 H 7.152370 5.650389 5.179864 5.145245 3.769085 35 H 3.935418 2.517427 1.855590 2.699117 2.425479 6 7 8 9 10 6 C 0.000000 7 C 1.544307 0.000000 8 C 2.547606 1.546603 0.000000 9 O 2.878571 2.455132 1.427313 0.000000 10 C 2.485430 2.878647 2.410413 1.414546 0.000000 11 O 3.715642 4.141303 3.595511 2.274528 1.396938 12 C 3.223796 2.562271 1.530906 2.465132 3.106864 13 O 4.485398 3.798249 2.400745 2.818769 3.629409 14 P 5.766280 5.205255 3.934257 4.352358 4.962613 15 O 6.989767 6.377269 4.960883 5.122847 5.807201 16 O 5.513748 5.380435 4.353103 4.656269 4.804978 17 O 6.175384 5.448318 4.447173 5.280305 5.980448 18 O 2.378973 1.419925 2.441409 2.957691 3.481512 19 O 1.401991 2.431737 3.788406 4.207590 3.770511 20 H 5.358459 6.616898 7.177903 6.390240 5.187300 21 H 5.175032 6.611598 7.403759 6.907239 5.673573 22 H 4.953547 6.374019 6.808951 6.098377 4.731076 23 H 3.279928 4.506080 4.658144 3.862478 2.470385 24 H 2.162350 2.686587 3.200427 2.638975 2.139790 25 H 1.102437 2.152494 2.760264 3.178251 2.660366 26 H 2.154965 1.101320 2.181140 3.390595 3.844907 27 H 3.472733 2.164395 1.096276 1.995578 3.277484 28 H 2.719331 3.268588 2.704910 2.066828 1.106788 29 H 4.398715 4.617961 3.757949 2.385867 1.921876 30 H 2.982575 2.871541 2.198738 2.808374 2.927101 31 H 3.648445 2.789540 2.161724 3.393919 4.088580 32 H 6.408545 6.319879 5.318551 5.610384 5.710063 33 H 6.944579 6.076942 5.014249 5.835152 6.673316 34 H 3.231276 1.958298 2.664050 3.363135 4.171800 35 H 1.947830 2.981917 4.288780 4.453902 3.906023 11 12 13 14 15 11 O 0.000000 12 C 4.326750 0.000000 13 O 4.527808 1.443187 0.000000 14 P 5.779220 2.657131 1.597222 0.000000 15 O 6.358338 3.923331 2.581801 1.473539 0.000000 16 O 5.638957 2.956699 2.474622 1.616263 2.652895 17 O 7.000097 3.081697 2.575799 1.626887 2.601480 18 O 4.447862 3.787935 4.824518 6.333899 7.366196 19 O 4.852226 4.444926 5.789578 7.013137 8.297509 20 H 4.817508 7.981332 8.763658 9.960346 10.835148 21 H 5.696494 8.022528 8.995942 10.091950 11.136981 22 H 4.536412 7.289764 8.051767 9.047014 9.963038 23 H 2.440702 5.164393 5.839793 6.928134 7.817892 24 H 2.623157 4.410933 5.267864 6.746055 7.676714 25 H 3.958978 2.873684 4.151979 5.211672 6.512583 26 H 5.168735 2.684982 4.030164 5.248266 6.523939 27 H 4.260095 2.127381 2.585132 4.102505 4.948090 28 H 2.059131 2.813666 3.303428 4.386724 5.311803 29 H 0.971801 4.318304 4.201948 5.345928 5.731423 30 H 4.172729 1.092827 2.072682 2.911283 4.250939 31 H 5.362198 1.095909 2.083173 2.906254 4.244748 32 H 6.476536 3.897712 3.355779 2.170915 2.851959 33 H 7.631208 3.795205 3.109820 2.151204 2.611494 34 H 5.110339 3.965979 4.883879 6.369427 7.335656 35 H 4.763504 5.142886 6.407563 7.712824 8.928014 16 17 18 19 20 16 O 0.000000 17 O 2.514181 0.000000 18 O 6.671962 6.601153 0.000000 19 O 6.693315 7.238886 2.813534 0.000000 20 H 9.356638 10.892507 6.544632 5.266542 0.000000 21 H 9.322591 10.834476 6.720729 4.754400 1.765671 22 H 8.213852 9.983309 6.685729 5.020168 1.779909 23 H 6.288077 7.926171 4.967485 3.913584 3.079872 24 H 6.692356 7.486842 2.471382 2.802415 4.260478 25 H 4.719938 5.598671 3.322270 2.022415 5.755077 26 H 5.429309 5.159440 2.081871 2.651841 7.440535 27 H 4.881729 4.486748 2.589448 4.576846 7.996638 28 H 3.937828 5.440565 4.200678 4.016679 5.576408 29 H 5.310915 6.698767 4.996023 5.637344 5.685161 30 H 2.576661 3.440508 4.224441 4.180916 7.488674 31 H 3.322658 2.706131 4.000835 4.646682 8.750295 32 H 0.971100 2.817460 7.628113 7.542023 10.103052 33 H 3.317492 0.971733 7.118418 8.012027 11.690935 34 H 6.917708 6.502572 0.969084 3.649447 7.471958 35 H 7.411640 8.055081 2.971664 0.980084 4.542215 21 22 23 24 25 21 H 0.000000 22 H 1.783976 0.000000 23 H 3.476382 2.274341 0.000000 24 H 4.767289 4.456455 2.774492 0.000000 25 H 5.407231 5.005105 3.337681 3.056110 0.000000 26 H 7.227000 7.106793 5.352569 3.711201 2.451607 27 H 8.319608 7.770646 5.613906 3.844171 3.798833 28 H 5.848419 4.763146 2.558145 3.060769 2.420938 29 H 6.596347 5.324424 3.255542 3.477104 4.526897 30 H 7.399459 6.600727 4.580483 4.387823 2.305114 31 H 8.646304 8.067291 6.035471 5.101651 3.288806 32 H 10.020345 8.866393 7.042900 7.624434 5.556815 33 H 11.698670 10.842850 8.737053 8.145607 6.449644 34 H 7.679510 7.644263 5.873309 3.353708 4.065745 35 H 4.128050 4.575288 3.706573 2.467383 2.740236 26 27 28 29 30 26 H 0.000000 27 H 2.606886 0.000000 28 H 4.028883 3.687589 0.000000 29 H 5.601420 4.300432 2.324531 0.000000 30 H 3.012390 3.065719 2.299501 4.242921 0.000000 31 H 2.467760 2.460384 3.817347 5.396120 1.775156 32 H 6.311935 5.816955 4.795062 6.106020 3.494371 33 H 5.779915 4.858283 6.216818 7.264152 4.302927 34 H 2.301419 2.412172 4.869642 5.537686 4.604885 35 H 3.407822 5.028315 4.328343 5.636363 4.906380 31 32 33 34 35 31 H 0.000000 32 H 4.152305 0.000000 33 H 3.383615 3.511471 0.000000 34 H 4.014700 7.863615 6.905387 0.000000 35 H 5.451282 8.277788 8.811272 3.866852 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.201033 -1.935190 -0.768076 2 6 0 4.286363 -0.763568 -0.462350 3 8 0 4.728098 0.379819 -0.338406 4 7 0 2.960072 -1.059048 -0.328607 5 6 0 2.031878 -0.107613 0.286868 6 6 0 1.530546 0.984019 -0.683109 7 6 0 0.581228 1.916068 0.101087 8 6 0 -0.568809 1.114341 0.754257 9 8 0 -0.066959 0.008054 1.503588 10 6 0 0.807035 -0.863960 0.813175 11 8 0 1.240002 -1.841787 1.711969 12 6 0 -1.652106 0.709883 -0.249015 13 8 0 -2.694559 0.032007 0.483490 14 15 0 -4.029069 -0.477579 -0.231019 15 8 0 -4.992401 -1.129687 0.673450 16 8 0 -3.407675 -1.347963 -1.442880 17 8 0 -4.632819 0.807447 -1.025347 18 8 0 1.369042 2.560634 1.091072 19 8 0 2.542963 1.714010 -1.321627 20 1 0 5.778093 -2.179666 0.130846 21 1 0 5.909940 -1.635392 -1.543662 22 1 0 4.663777 -2.830535 -1.095019 23 1 0 2.721388 -2.036486 -0.217957 24 1 0 2.520998 0.374692 1.139933 25 1 0 0.939028 0.491364 -1.472262 26 1 0 0.167609 2.651484 -0.606718 27 1 0 -1.051994 1.743560 1.510851 28 1 0 0.268442 -1.334824 -0.031327 29 1 0 0.445439 -2.244383 2.100532 30 1 0 -1.278336 0.042903 -1.029851 31 1 0 -2.064290 1.605584 -0.727387 32 1 0 -4.100759 -1.799751 -1.951366 33 1 0 -5.410957 1.140336 -0.547905 34 1 0 0.833153 3.248480 1.513936 35 1 0 3.385459 1.555518 -0.846606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6860907 0.1541653 0.1438527 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1800.5938441268 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65553738 A.U. after 9 cycles Convg = 0.8180D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000184879 RMS 0.000044589 Step number 38 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.45D+00 RLast= 2.89D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00105 0.00141 0.00230 0.00279 0.00340 Eigenvalues --- 0.00422 0.00642 0.00919 0.01221 0.01330 Eigenvalues --- 0.01447 0.01695 0.01898 0.02788 0.02982 Eigenvalues --- 0.03123 0.03980 0.04305 0.04515 0.04579 Eigenvalues --- 0.04884 0.05021 0.05347 0.05588 0.05685 Eigenvalues --- 0.05881 0.06177 0.06484 0.06605 0.06959 Eigenvalues --- 0.07132 0.07294 0.07436 0.08023 0.09269 Eigenvalues --- 0.10717 0.11656 0.12869 0.13578 0.14042 Eigenvalues --- 0.14165 0.14560 0.14982 0.15225 0.15682 Eigenvalues --- 0.15951 0.15986 0.16032 0.16076 0.16236 Eigenvalues --- 0.16434 0.16937 0.17786 0.18674 0.19714 Eigenvalues --- 0.20046 0.20456 0.21826 0.21959 0.22932 Eigenvalues --- 0.24749 0.24936 0.25626 0.26278 0.26759 Eigenvalues --- 0.27489 0.27575 0.31263 0.34185 0.34238 Eigenvalues --- 0.34306 0.34308 0.34340 0.34400 0.34444 Eigenvalues --- 0.34605 0.34651 0.34715 0.37398 0.38151 Eigenvalues --- 0.38553 0.40506 0.41165 0.41424 0.43472 Eigenvalues --- 0.46496 0.50812 0.50959 0.51357 0.59077 Eigenvalues --- 0.60938 0.62309 0.71750 0.76817 0.76990 Eigenvalues --- 0.80344 0.93477 0.99379 1.018011000.00000 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 Cosine: 0.162 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 4.23764 -3.70533 -0.51294 1.58436 -1.25290 DIIS coeff's: 0.85128 -0.60657 0.63373 -0.11133 -0.68520 DIIS coeff's: 0.56726 Cosine: 0.776 > 0.500 Length: 1.257 GDIIS step was calculated using 11 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.01614934 RMS(Int)= 0.00009280 Iteration 2 RMS(Cart)= 0.00014289 RMS(Int)= 0.00000741 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000741 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86765 0.00017 -0.00008 0.00029 0.00021 2.86785 R2 2.07081 -0.00001 0.00013 -0.00006 0.00007 2.07088 R3 2.06488 0.00000 -0.00009 0.00001 -0.00007 2.06480 R4 2.06766 -0.00000 0.00004 0.00002 0.00006 2.06772 R5 2.32814 -0.00013 0.00003 -0.00008 -0.00005 2.32810 R6 2.58018 0.00005 -0.00052 0.00006 -0.00046 2.57972 R7 2.76803 -0.00012 -0.00011 0.00020 0.00010 2.76813 R8 1.91283 0.00000 0.00000 -0.00002 -0.00002 1.91281 R9 2.91768 -0.00008 0.00019 -0.00008 0.00011 2.91780 R10 2.89646 -0.00001 0.00068 -0.00044 0.00024 2.89671 R11 2.06973 0.00001 -0.00005 0.00015 0.00011 2.06983 R12 2.91832 -0.00003 0.00002 0.00021 0.00023 2.91854 R13 2.64938 -0.00009 0.00012 -0.00034 -0.00021 2.64917 R14 2.08330 0.00001 0.00029 -0.00001 0.00028 2.08358 R15 2.92266 -0.00002 -0.00025 -0.00019 -0.00044 2.92222 R16 2.68327 0.00002 -0.00006 0.00007 0.00001 2.68328 R17 2.08119 -0.00000 -0.00000 0.00005 0.00005 2.08124 R18 2.69723 0.00006 0.00012 -0.00016 -0.00004 2.69719 R19 2.89299 -0.00000 0.00025 -0.00013 0.00012 2.89312 R20 2.07166 -0.00000 -0.00003 -0.00006 -0.00009 2.07157 R21 2.67311 -0.00002 -0.00047 -0.00001 -0.00048 2.67263 R22 2.63983 -0.00004 0.00016 -0.00017 -0.00001 2.63982 R23 2.09153 0.00003 -0.00005 0.00007 0.00003 2.09155 R24 1.83644 -0.00001 0.00003 -0.00001 0.00002 1.83645 R25 2.72723 0.00005 -0.00039 0.00014 -0.00025 2.72698 R26 2.06514 0.00000 -0.00015 -0.00007 -0.00021 2.06493 R27 2.07097 0.00000 0.00015 0.00004 0.00019 2.07115 R28 3.01831 -0.00014 0.00043 -0.00003 0.00040 3.01871 R29 2.78458 0.00006 -0.00011 0.00002 -0.00008 2.78450 R30 3.05429 -0.00000 -0.00108 0.00018 -0.00090 3.05339 R31 3.07437 0.00004 -0.00030 0.00003 -0.00027 3.07410 R32 1.83511 0.00018 -0.00017 0.00015 -0.00002 1.83509 R33 1.83631 0.00018 -0.00007 0.00017 0.00010 1.83641 R34 1.83130 0.00000 -0.00007 0.00004 -0.00002 1.83128 R35 1.85209 -0.00008 0.00011 -0.00006 0.00005 1.85214 A1 1.90116 0.00001 0.00054 0.00001 0.00055 1.90172 A2 1.89887 -0.00001 -0.00011 -0.00010 -0.00021 1.89866 A3 1.97798 -0.00001 -0.00011 -0.00011 -0.00022 1.97776 A4 1.87740 0.00000 0.00006 0.00008 0.00013 1.87754 A5 1.89772 0.00001 -0.00044 0.00016 -0.00027 1.89745 A6 1.90814 -0.00000 0.00007 -0.00003 0.00004 1.90818 A7 2.11846 0.00006 -0.00023 0.00029 0.00006 2.11852 A8 2.02433 -0.00006 -0.00039 -0.00018 -0.00057 2.02377 A9 2.14038 0.00001 0.00061 -0.00011 0.00050 2.14088 A10 2.11312 -0.00003 0.00254 -0.00019 0.00231 2.11543 A11 2.03614 0.00005 0.00019 -0.00116 -0.00102 2.03512 A12 2.01736 -0.00000 -0.00082 -0.00038 -0.00124 2.01612 A13 1.98343 -0.00003 0.00021 0.00056 0.00079 1.98422 A14 1.90725 0.00002 -0.00168 -0.00069 -0.00238 1.90487 A15 1.90743 0.00002 0.00042 0.00070 0.00111 1.90855 A16 1.88088 0.00001 0.00029 -0.00054 -0.00024 1.88064 A17 1.89967 -0.00001 -0.00012 0.00014 0.00002 1.89969 A18 1.88255 0.00001 0.00092 -0.00023 0.00069 1.88324 A19 1.88315 0.00003 0.00058 -0.00023 0.00035 1.88351 A20 2.00400 -0.00007 0.00043 0.00040 0.00085 2.00485 A21 1.88386 0.00001 -0.00061 -0.00013 -0.00074 1.88312 A22 1.94006 0.00000 -0.00217 -0.00036 -0.00254 1.93752 A23 1.87903 -0.00000 -0.00011 0.00055 0.00042 1.87945 A24 1.86934 0.00003 0.00187 -0.00019 0.00168 1.87102 A25 1.93766 -0.00002 0.00064 -0.00006 0.00059 1.93825 A26 1.86184 -0.00001 -0.00012 0.00043 0.00031 1.86214 A27 1.88339 0.00000 -0.00020 -0.00012 -0.00033 1.88307 A28 1.93203 0.00001 -0.00056 -0.00036 -0.00091 1.93112 A29 1.91592 0.00001 0.00012 -0.00000 0.00011 1.91603 A30 1.93193 -0.00000 0.00013 0.00013 0.00026 1.93219 A31 1.94127 -0.00000 -0.00082 0.00017 -0.00064 1.94063 A32 1.96748 0.00001 0.00043 -0.00041 0.00002 1.96750 A33 1.89830 -0.00000 -0.00031 -0.00011 -0.00042 1.89788 A34 1.96935 -0.00000 0.00025 0.00016 0.00041 1.96975 A35 1.81060 -0.00000 -0.00008 -0.00007 -0.00015 1.81045 A36 1.86716 0.00000 0.00052 0.00027 0.00080 1.86795 A37 2.02507 -0.00001 -0.00079 -0.00000 -0.00079 2.02428 A38 1.93600 0.00000 0.00091 -0.00011 0.00080 1.93680 A39 1.89511 -0.00001 0.00011 -0.00047 -0.00036 1.89475 A40 1.91432 -0.00002 -0.00084 0.00007 -0.00077 1.91355 A41 1.88491 0.00001 -0.00018 0.00041 0.00022 1.88514 A42 1.91135 0.00000 -0.00003 0.00018 0.00014 1.91149 A43 1.92193 0.00002 0.00004 -0.00007 -0.00003 1.92190 A44 1.86903 -0.00001 -0.00013 -0.00018 -0.00031 1.86872 A45 1.87821 0.00001 0.00022 -0.00029 -0.00007 1.87814 A46 1.96869 -0.00002 0.00041 0.00025 0.00066 1.96934 A47 1.91376 0.00003 -0.00031 -0.00055 -0.00087 1.91289 A48 1.89973 0.00000 -0.00013 0.00083 0.00070 1.90043 A49 1.91110 -0.00002 -0.00008 -0.00017 -0.00025 1.91086 A50 1.89186 -0.00001 -0.00011 -0.00007 -0.00018 1.89168 A51 2.12507 0.00008 0.00011 0.00043 0.00054 2.12561 A52 1.99636 -0.00010 0.00073 -0.00130 -0.00057 1.99579 A53 1.75789 0.00006 -0.00095 0.00016 -0.00082 1.75707 A54 1.85092 0.00005 0.00028 0.00067 0.00095 1.85187 A55 2.06378 0.00005 0.00047 0.00080 0.00128 2.06505 A56 1.98956 0.00006 -0.00045 0.00033 -0.00013 1.98943 A57 1.77414 -0.00012 -0.00015 -0.00059 -0.00076 1.77339 A58 1.94845 0.00001 0.00183 -0.00047 0.00136 1.94981 A59 1.90484 0.00004 0.00073 0.00040 0.00113 1.90597 A60 1.89613 -0.00001 -0.00034 0.00029 -0.00005 1.89608 A61 1.89211 -0.00014 0.00031 0.00016 0.00046 1.89258 D1 1.27786 0.00001 0.00645 -0.00043 0.00602 1.28388 D2 -1.85788 -0.00002 0.00636 -0.00062 0.00574 -1.85213 D3 -0.76394 0.00000 0.00614 -0.00047 0.00567 -0.75827 D4 2.38351 -0.00003 0.00605 -0.00066 0.00539 2.38890 D5 -2.89046 0.00002 0.00620 -0.00028 0.00592 -2.88454 D6 0.25699 -0.00001 0.00611 -0.00047 0.00564 0.26262 D7 2.87125 0.00003 0.00094 -0.00050 0.00043 2.87167 D8 0.25173 -0.00000 -0.00248 0.00320 0.00073 0.25245 D9 -0.26441 0.00000 0.00085 -0.00069 0.00014 -0.26427 D10 -2.88393 -0.00003 -0.00257 0.00300 0.00044 -2.88349 D11 1.43513 -0.00009 -0.00595 -0.00086 -0.00682 1.42831 D12 -2.74673 -0.00009 -0.00662 -0.00166 -0.00829 -2.75502 D13 -0.69042 -0.00006 -0.00625 -0.00193 -0.00820 -0.69861 D14 -2.22327 -0.00004 -0.00234 -0.00474 -0.00707 -2.23033 D15 -0.12195 -0.00004 -0.00301 -0.00554 -0.00854 -0.13049 D16 1.93437 -0.00001 -0.00264 -0.00581 -0.00844 1.92592 D17 -3.13064 0.00001 -0.00500 0.00019 -0.00480 -3.13544 D18 -0.95669 -0.00001 -0.00707 -0.00018 -0.00725 -0.96394 D19 1.12658 -0.00000 -0.00485 -0.00026 -0.00510 1.12148 D20 1.03642 0.00001 -0.00321 0.00108 -0.00213 1.03428 D21 -3.07282 -0.00001 -0.00529 0.00071 -0.00458 -3.07740 D22 -0.98955 -0.00001 -0.00306 0.00063 -0.00243 -0.99198 D23 -1.00078 0.00000 -0.00440 0.00157 -0.00283 -1.00360 D24 1.17317 -0.00002 -0.00647 0.00120 -0.00527 1.16789 D25 -3.02675 -0.00002 -0.00425 0.00112 -0.00313 -3.02987 D26 3.06531 0.00004 0.00225 -0.00109 0.00117 3.06648 D27 0.99668 0.00002 0.00187 -0.00123 0.00064 0.99732 D28 -1.10426 0.00002 0.00224 -0.00089 0.00136 -1.10290 D29 -1.05488 0.00001 0.00168 -0.00117 0.00051 -1.05437 D30 -3.12351 0.00000 0.00129 -0.00130 -0.00001 -3.12353 D31 1.05874 -0.00000 0.00166 -0.00097 0.00070 1.05944 D32 0.99344 0.00000 0.00217 -0.00141 0.00077 0.99421 D33 -1.07519 -0.00001 0.00179 -0.00154 0.00024 -1.07495 D34 3.10706 -0.00001 0.00216 -0.00121 0.00095 3.10802 D35 -0.97210 -0.00001 0.00094 -0.00027 0.00066 -0.97143 D36 1.13430 -0.00002 0.00055 -0.00047 0.00008 1.13438 D37 -3.07236 -0.00002 0.00054 -0.00015 0.00038 -3.07198 D38 3.09930 0.00005 0.00144 -0.00037 0.00108 3.10038 D39 -1.07749 0.00004 0.00106 -0.00056 0.00050 -1.07699 D40 0.99904 0.00004 0.00104 -0.00025 0.00079 0.99983 D41 1.05703 0.00001 0.00046 -0.00026 0.00020 1.05723 D42 -3.11976 0.00000 0.00008 -0.00046 -0.00038 -3.12014 D43 -1.04324 -0.00000 0.00006 -0.00015 -0.00008 -1.04332 D44 -0.26763 0.00003 0.01980 0.00236 0.02216 -0.24547 D45 1.87604 0.00002 0.01920 0.00207 0.02125 1.89729 D46 -2.35897 0.00004 0.01894 0.00241 0.02137 -2.33760 D47 0.89068 -0.00000 0.00155 -0.00064 0.00091 0.89159 D48 -1.34133 -0.00000 0.00155 -0.00067 0.00088 -1.34046 D49 2.87415 -0.00001 0.00083 -0.00069 0.00015 2.87429 D50 -1.17371 0.00001 0.00165 -0.00091 0.00074 -1.17297 D51 2.87746 0.00001 0.00165 -0.00094 0.00071 2.87817 D52 0.80976 0.00001 0.00093 -0.00096 -0.00002 0.80973 D53 2.97155 0.00000 0.00178 -0.00083 0.00095 2.97250 D54 0.73954 0.00000 0.00178 -0.00086 0.00091 0.74045 D55 -1.32817 -0.00000 0.00106 -0.00088 0.00018 -1.32798 D56 2.99668 -0.00000 -0.00837 -0.00022 -0.00858 2.98809 D57 -1.17652 -0.00002 -0.00798 -0.00023 -0.00821 -1.18472 D58 0.95204 -0.00000 -0.00812 -0.00038 -0.00851 0.94353 D59 -0.92385 0.00000 -0.00230 0.00069 -0.00161 -0.92546 D60 1.30716 0.00001 -0.00219 0.00040 -0.00179 1.30537 D61 -2.96166 0.00001 -0.00150 0.00076 -0.00074 -2.96240 D62 -3.09244 -0.00000 -0.01012 0.00481 -0.00531 -3.09775 D63 1.09509 0.00000 -0.01035 0.00382 -0.00653 1.08856 D64 -1.01504 -0.00000 -0.01026 0.00413 -0.00613 -1.02117 D65 0.97356 -0.00000 -0.00957 0.00478 -0.00478 0.96877 D66 -1.12209 0.00000 -0.00980 0.00379 -0.00601 -1.12810 D67 3.05096 -0.00000 -0.00971 0.00410 -0.00561 3.04536 D68 -1.00662 -0.00000 -0.00990 0.00462 -0.00528 -1.01190 D69 -3.10226 0.00000 -0.01014 0.00363 -0.00651 -3.10878 D70 1.07079 -0.00000 -0.01004 0.00394 -0.00611 1.06468 D71 1.02110 -0.00002 0.00117 0.00029 0.00146 1.02256 D72 3.09589 -0.00002 0.00172 -0.00010 0.00163 3.09752 D73 -1.09427 0.00000 0.00164 0.00016 0.00181 -1.09246 D74 3.04122 0.00000 -0.00074 0.00023 -0.00050 3.04072 D75 0.94060 -0.00000 -0.00179 0.00040 -0.00139 0.93921 D76 -1.14576 -0.00002 -0.00166 -0.00002 -0.00168 -1.14744 D77 3.09185 0.00010 0.00445 0.01111 0.01557 3.10741 D78 -1.05256 0.00008 0.00500 0.01173 0.01674 -1.03582 D79 1.01275 0.00006 0.00474 0.01204 0.01678 1.02953 D80 -3.12610 -0.00008 -0.01235 -0.00534 -0.01769 3.13939 D81 0.92437 -0.00013 -0.01268 -0.00568 -0.01836 0.90601 D82 -0.91809 -0.00003 -0.01223 -0.00529 -0.01752 -0.93561 D83 3.06175 0.00002 0.03107 0.00272 0.03380 3.09555 D84 0.87387 0.00007 0.03061 0.00378 0.03440 0.90827 D85 -1.31821 0.00007 0.03107 0.00332 0.03437 -1.28384 D86 -1.84899 0.00003 -0.00294 0.00461 0.00169 -1.84730 D87 0.36313 -0.00001 -0.00209 0.00368 0.00159 0.36473 D88 2.60355 -0.00001 -0.00187 0.00445 0.00256 2.60611 Item Value Threshold Converged? Maximum Force 0.000185 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.092448 0.010000 NO RMS Displacement 0.016155 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517603 0.000000 3 O 2.401690 1.231975 0.000000 4 N 2.445409 1.365128 2.279624 0.000000 5 C 3.808078 2.466051 2.813380 1.464832 0.000000 6 C 4.690188 3.269761 3.270337 2.519339 1.544032 7 C 6.079046 4.609734 4.448935 3.834214 2.497301 8 C 6.701441 5.347758 5.463592 4.282888 2.911936 9 O 6.057614 4.841218 5.157268 3.694712 2.429336 10 C 4.789800 3.707662 4.275366 2.442936 1.532871 11 O 4.673567 3.896779 4.622038 2.778703 2.379991 12 C 7.358990 6.119231 6.388878 4.937176 3.811065 13 O 8.222110 7.082711 7.474033 5.807601 4.728782 14 P 9.333550 8.304198 8.787192 6.993706 6.082698 15 O 10.286373 9.325569 9.869636 7.983903 7.089169 16 O 8.612329 7.740947 8.356074 6.436644 5.815657 17 O 10.206668 9.074979 9.403861 7.849333 6.860597 18 O 6.200660 4.695796 4.265494 4.204118 2.865446 19 O 4.553328 3.151169 2.738568 2.980081 2.483929 20 H 1.095863 2.141202 2.808853 3.064881 4.283451 21 H 1.092646 2.136573 2.627090 3.242791 4.554103 22 H 1.094188 2.194292 3.298458 2.574324 4.031415 23 H 2.540204 2.031193 3.142734 1.012214 2.108952 24 H 4.023918 2.647620 2.666686 2.099701 1.095308 25 H 4.948706 3.708441 3.948303 2.790167 2.155443 26 H 6.812459 5.353233 5.103816 4.652772 3.447923 27 H 7.606318 6.222748 6.228524 5.228104 3.800192 28 H 5.017650 4.077396 4.785870 2.718356 2.171427 29 H 5.560987 4.850540 5.589586 3.689082 3.220301 30 H 6.771956 5.645339 6.049775 4.431485 3.565338 31 H 8.081110 6.783881 6.915492 5.701749 4.556625 32 H 9.329342 8.538095 9.194253 7.245087 6.716430 33 H 11.046742 9.886722 10.182951 8.658507 7.601457 34 H 7.160967 5.659162 5.193090 5.149431 3.772065 35 H 3.930328 2.511113 1.846979 2.695149 2.423877 6 7 8 9 10 6 C 0.000000 7 C 1.544427 0.000000 8 C 2.548027 1.546371 0.000000 9 O 2.878858 2.454380 1.427290 0.000000 10 C 2.485367 2.877592 2.409583 1.414293 0.000000 11 O 3.715436 4.140643 3.595140 2.274502 1.396933 12 C 3.223794 2.562150 1.530971 2.465499 3.105420 13 O 4.483365 3.798050 2.400631 2.816571 3.623546 14 P 5.760225 5.206280 3.934896 4.345960 4.947454 15 O 6.979205 6.377870 4.960836 5.110944 5.782306 16 O 5.489989 5.363848 4.341485 4.643142 4.782192 17 O 6.188869 5.466873 4.459895 5.284993 5.979963 18 O 2.379348 1.419931 2.440448 2.955494 3.480069 19 O 1.401878 2.429640 3.787186 4.206692 3.770936 20 H 5.357258 6.618779 7.178522 6.391057 5.185836 21 H 5.175846 6.615220 7.404891 6.908618 5.672806 22 H 4.953006 6.374224 6.806393 6.096397 4.728115 23 H 3.282201 4.506232 4.656009 3.858751 2.466771 24 H 2.162456 2.688498 3.203055 2.640753 2.140457 25 H 1.102585 2.153028 2.761392 3.179635 2.660789 26 H 2.154844 1.101346 2.181039 3.390168 3.843966 27 H 3.472820 2.163848 1.096228 1.995411 3.276797 28 H 2.718900 3.266890 2.703245 2.066721 1.106803 29 H 4.398414 4.616626 3.756779 2.385114 1.921672 30 H 2.980498 2.869069 2.199169 2.811871 2.928800 31 H 3.651977 2.791497 2.161222 3.393628 4.088512 32 H 6.377398 6.296926 5.305162 5.600942 5.690153 33 H 6.961986 6.101115 5.030390 5.840618 6.672650 34 H 3.231027 1.958262 2.666714 3.366317 4.174366 35 H 1.948060 2.989313 4.294089 4.456941 3.905009 11 12 13 14 15 11 O 0.000000 12 C 4.325395 0.000000 13 O 4.521426 1.443053 0.000000 14 P 5.760826 2.657601 1.597432 0.000000 15 O 6.326594 3.923254 2.581472 1.473494 0.000000 16 O 5.616903 2.946460 2.473577 1.615785 2.653448 17 O 6.994820 3.092244 2.576771 1.626742 2.601209 18 O 4.446900 3.787421 4.824127 6.335958 7.368682 19 O 4.852652 4.444395 5.787543 7.008649 8.289112 20 H 4.816607 7.977055 8.754354 9.935478 10.796354 21 H 5.696123 8.017750 8.985840 10.066015 11.097971 22 H 4.533812 7.281832 8.037174 9.014336 9.914376 23 H 2.433371 5.161358 5.829789 6.904330 7.778943 24 H 2.623403 4.412438 5.266853 6.739043 7.662970 25 H 3.958894 2.874263 4.149978 5.203754 6.499368 26 H 5.168100 2.685283 4.031594 5.253950 6.531533 27 H 4.260120 2.128006 2.588223 4.110395 4.959208 28 H 2.059121 2.810897 3.295367 4.366478 5.280639 29 H 0.971810 4.316611 4.194873 5.326257 5.696764 30 H 4.175009 1.092714 2.072986 2.905445 4.242653 31 H 5.361654 1.096008 2.082955 2.913542 4.253749 32 H 6.461151 3.882507 3.356305 2.171385 2.864888 33 H 7.624192 3.807478 3.110690 2.151895 2.612508 34 H 5.114444 3.967819 4.888600 6.379026 7.349544 35 H 4.761694 5.144992 6.407648 7.707533 8.918120 16 17 18 19 20 16 O 0.000000 17 O 2.512923 0.000000 18 O 6.656507 6.620550 0.000000 19 O 6.669710 7.255620 2.811042 0.000000 20 H 9.316446 10.887762 6.551914 5.269022 0.000000 21 H 9.278079 10.830304 6.730936 4.761353 1.765759 22 H 8.167340 9.970463 6.690979 5.026418 1.779794 23 H 6.254970 7.921416 4.967772 3.920852 3.074307 24 H 6.670901 7.497624 2.473751 2.800953 4.263316 25 H 4.694210 5.609985 3.322895 2.023657 5.749101 26 H 5.415168 5.183837 2.082077 2.649315 7.441319 27 H 4.877303 4.502979 2.587798 4.574480 7.999373 28 H 3.910731 5.435150 4.198931 4.017713 5.571095 29 H 5.292914 6.689281 4.993877 5.637521 5.683963 30 H 2.558863 3.445278 4.222349 4.178342 7.482310 31 H 3.317707 2.725566 4.001515 4.649833 8.749620 32 H 0.971090 2.800067 7.608179 7.507974 10.059416 33 H 3.317429 0.971784 7.144595 8.033886 11.687676 34 H 6.908816 6.526499 0.969072 3.643522 7.481227 35 H 7.383864 8.072554 2.984610 0.980108 4.536530 21 22 23 24 25 21 H 0.000000 22 H 1.783994 0.000000 23 H 3.476733 2.274129 0.000000 24 H 4.772768 4.459465 2.771946 0.000000 25 H 5.401581 4.999226 3.339655 3.056070 0.000000 26 H 7.229311 7.105968 5.353486 3.712731 2.451919 27 H 8.322767 7.769423 5.611402 3.847169 3.799706 28 H 5.842886 4.755947 2.555561 3.060915 2.420878 29 H 6.595138 5.320723 3.248612 3.477273 4.527163 30 H 7.391074 6.591401 4.579748 4.388920 2.303063 31 H 8.646027 8.063461 6.036368 5.105126 3.293665 32 H 9.967288 8.814786 7.009129 7.601954 5.521490 33 H 11.696949 10.829992 8.731283 8.159515 6.463843 34 H 7.689797 7.650433 5.875306 3.359050 4.065831 35 H 4.124687 4.570242 3.703048 2.469008 2.736055 26 27 28 29 30 26 H 0.000000 27 H 2.606357 0.000000 28 H 4.027192 3.686144 0.000000 29 H 5.600224 4.299464 2.324922 0.000000 30 H 3.008621 3.066459 2.300604 4.246247 0.000000 31 H 2.470801 2.458075 3.816634 5.394361 1.775027 32 H 6.287421 5.811913 4.770199 6.097984 3.469920 33 H 5.811599 4.879609 6.210209 7.251293 4.308528 34 H 2.298774 2.415123 4.870958 5.541067 4.604327 35 H 3.414949 5.035556 4.324739 5.634895 4.902987 31 32 33 34 35 31 H 0.000000 32 H 4.136687 0.000000 33 H 3.405796 3.499078 0.000000 34 H 4.015128 7.850265 6.937830 0.000000 35 H 5.458293 8.240450 8.835011 3.877850 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.181970 -1.959255 -0.760987 2 6 0 4.276467 -0.778285 -0.463508 3 8 0 4.725754 0.363942 -0.357577 4 7 0 2.949848 -1.064750 -0.316555 5 6 0 2.028578 -0.102518 0.292628 6 6 0 1.531565 0.984651 -0.684652 7 6 0 0.583905 1.924623 0.092297 8 6 0 -0.569076 1.131327 0.750004 9 8 0 -0.070479 0.029792 1.508410 10 6 0 0.800378 -0.849878 0.824295 11 8 0 1.229637 -1.823354 1.729559 12 6 0 -1.652199 0.722049 -0.251599 13 8 0 -2.693991 0.046494 0.483724 14 15 0 -4.019342 -0.485875 -0.231689 15 8 0 -4.971995 -1.153026 0.673047 16 8 0 -3.381408 -1.345362 -1.442095 17 8 0 -4.644602 0.787217 -1.028293 18 8 0 1.371966 2.573444 1.079309 19 8 0 2.545942 1.710413 -1.324629 20 1 0 5.760158 -2.200002 0.138266 21 1 0 5.890401 -1.671602 -1.541536 22 1 0 4.637192 -2.853657 -1.078019 23 1 0 2.707778 -2.039576 -0.191285 24 1 0 2.520694 0.383480 1.141938 25 1 0 0.939850 0.488074 -1.471404 26 1 0 0.173357 2.656353 -0.621134 27 1 0 -1.050736 1.767811 1.501408 28 1 0 0.260509 -1.324370 -0.017377 29 1 0 0.433394 -2.219471 2.121353 30 1 0 -1.278424 0.053199 -1.030673 31 1 0 -2.065070 1.616207 -0.732484 32 1 0 -4.066999 -1.785512 -1.970535 33 1 0 -5.428043 1.109031 -0.551828 34 1 0 0.839818 3.270649 1.491408 35 1 0 3.391187 1.538015 -0.859385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6823885 0.1546941 0.1442516 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1801.1741910214 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65554952 A.U. after 10 cycles Convg = 0.6953D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000345074 RMS 0.000058742 Step number 39 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D+00 RLast= 8.96D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00105 0.00130 0.00209 0.00256 0.00336 Eigenvalues --- 0.00396 0.00651 0.00920 0.01219 0.01336 Eigenvalues --- 0.01440 0.01698 0.01875 0.02733 0.02980 Eigenvalues --- 0.03123 0.03976 0.04450 0.04541 0.04612 Eigenvalues --- 0.04890 0.05027 0.05347 0.05590 0.05691 Eigenvalues --- 0.05890 0.06174 0.06481 0.06616 0.06961 Eigenvalues --- 0.07160 0.07306 0.07434 0.08016 0.09240 Eigenvalues --- 0.10725 0.11653 0.12863 0.13493 0.14026 Eigenvalues --- 0.14133 0.14576 0.15005 0.15230 0.15705 Eigenvalues --- 0.15985 0.16005 0.16034 0.16078 0.16245 Eigenvalues --- 0.16429 0.16930 0.17825 0.18701 0.19717 Eigenvalues --- 0.20114 0.20463 0.21790 0.21969 0.22974 Eigenvalues --- 0.24635 0.24959 0.25647 0.26233 0.26759 Eigenvalues --- 0.27487 0.27563 0.29800 0.34191 0.34239 Eigenvalues --- 0.34297 0.34308 0.34339 0.34405 0.34454 Eigenvalues --- 0.34601 0.34650 0.34711 0.37642 0.38260 Eigenvalues --- 0.38599 0.40508 0.41292 0.41434 0.43271 Eigenvalues --- 0.46876 0.50855 0.50959 0.51354 0.59110 Eigenvalues --- 0.60429 0.62306 0.71533 0.76971 0.78767 Eigenvalues --- 0.84341 0.93604 0.99838 1.020431000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.14471 -0.31462 0.17382 -0.00390 Cosine: 1.000 > 0.500 Length: 1.017 GDIIS step was calculated using 4 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.01867356 RMS(Int)= 0.00010647 Iteration 2 RMS(Cart)= 0.00021790 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86785 0.00013 0.00005 0.00006 0.00011 2.86796 R2 2.07088 -0.00002 0.00001 -0.00005 -0.00004 2.07084 R3 2.06480 0.00001 -0.00001 0.00005 0.00004 2.06484 R4 2.06772 -0.00002 0.00001 -0.00000 0.00001 2.06772 R5 2.32810 0.00000 -0.00001 -0.00006 -0.00007 2.32802 R6 2.57972 0.00017 -0.00004 0.00011 0.00007 2.57978 R7 2.76813 0.00007 0.00004 -0.00056 -0.00052 2.76761 R8 1.91281 0.00005 0.00000 -0.00010 -0.00010 1.91271 R9 2.91780 0.00003 0.00001 -0.00001 0.00000 2.91780 R10 2.89671 0.00005 0.00003 -0.00012 -0.00009 2.89662 R11 2.06983 0.00000 0.00001 -0.00003 -0.00001 2.06982 R12 2.91854 -0.00004 0.00001 -0.00008 -0.00007 2.91848 R13 2.64917 -0.00001 -0.00005 0.00021 0.00016 2.64932 R14 2.08358 0.00002 0.00004 -0.00020 -0.00016 2.08342 R15 2.92222 0.00005 -0.00006 0.00013 0.00007 2.92229 R16 2.68328 0.00001 0.00001 -0.00009 -0.00008 2.68320 R17 2.08124 -0.00002 0.00000 0.00005 0.00006 2.08130 R18 2.69719 0.00002 0.00001 -0.00014 -0.00013 2.69705 R19 2.89312 -0.00002 0.00000 0.00006 0.00006 2.89318 R20 2.07157 -0.00000 -0.00001 0.00006 0.00005 2.07162 R21 2.67263 -0.00002 -0.00007 0.00045 0.00038 2.67301 R22 2.63982 0.00004 0.00001 -0.00012 -0.00011 2.63971 R23 2.09155 0.00001 0.00001 0.00002 0.00003 2.09158 R24 1.83645 -0.00001 -0.00000 0.00004 0.00003 1.83649 R25 2.72698 0.00009 -0.00001 -0.00015 -0.00017 2.72681 R26 2.06493 -0.00000 -0.00002 -0.00015 -0.00017 2.06476 R27 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 R28 3.01871 -0.00026 0.00007 0.00025 0.00032 3.01902 R29 2.78450 0.00006 -0.00001 -0.00003 -0.00004 2.78446 R30 3.05339 0.00035 -0.00010 0.00012 0.00002 3.05341 R31 3.07410 0.00012 -0.00002 -0.00033 -0.00034 3.07375 R32 1.83509 0.00017 0.00001 0.00000 0.00002 1.83511 R33 1.83641 0.00011 0.00003 0.00004 0.00007 1.83647 R34 1.83128 -0.00001 -0.00000 0.00001 0.00001 1.83129 R35 1.85214 0.00004 0.00001 -0.00021 -0.00020 1.85194 A1 1.90172 -0.00002 0.00005 -0.00001 0.00004 1.90176 A2 1.89866 0.00001 -0.00002 0.00004 0.00002 1.89868 A3 1.97776 -0.00003 -0.00004 0.00003 -0.00001 1.97774 A4 1.87754 0.00001 0.00002 -0.00001 0.00001 1.87754 A5 1.89745 0.00003 -0.00002 0.00010 0.00008 1.89753 A6 1.90818 0.00001 0.00001 -0.00015 -0.00014 1.90805 A7 2.11852 -0.00005 0.00000 0.00019 0.00019 2.11871 A8 2.02377 -0.00003 -0.00008 -0.00001 -0.00009 2.02368 A9 2.14088 0.00008 0.00008 -0.00018 -0.00010 2.14078 A10 2.11543 0.00004 0.00031 -0.00090 -0.00059 2.11484 A11 2.03512 0.00001 -0.00017 0.00107 0.00090 2.03603 A12 2.01612 -0.00005 -0.00021 0.00144 0.00123 2.01735 A13 1.98422 0.00002 0.00013 -0.00076 -0.00064 1.98358 A14 1.90487 -0.00001 -0.00035 0.00150 0.00115 1.90602 A15 1.90855 -0.00000 0.00016 -0.00053 -0.00037 1.90817 A16 1.88064 -0.00002 -0.00005 0.00044 0.00039 1.88103 A17 1.89969 0.00002 0.00003 -0.00013 -0.00010 1.89958 A18 1.88324 -0.00001 0.00009 -0.00050 -0.00042 1.88282 A19 1.88351 0.00001 0.00003 0.00000 0.00004 1.88354 A20 2.00485 0.00003 0.00011 -0.00071 -0.00059 2.00426 A21 1.88312 -0.00002 -0.00010 0.00054 0.00043 1.88355 A22 1.93752 -0.00003 -0.00034 0.00155 0.00120 1.93872 A23 1.87945 -0.00001 0.00006 -0.00020 -0.00014 1.87931 A24 1.87102 0.00002 0.00024 -0.00118 -0.00094 1.87008 A25 1.93825 0.00000 0.00007 -0.00051 -0.00044 1.93782 A26 1.86214 -0.00004 0.00004 -0.00038 -0.00033 1.86181 A27 1.88307 -0.00001 -0.00006 0.00020 0.00015 1.88322 A28 1.93112 0.00005 -0.00011 0.00080 0.00069 1.93181 A29 1.91603 0.00000 0.00002 -0.00001 0.00001 1.91604 A30 1.93219 -0.00000 0.00003 -0.00014 -0.00011 1.93208 A31 1.94063 0.00001 -0.00008 0.00044 0.00036 1.94099 A32 1.96750 0.00002 0.00002 -0.00037 -0.00035 1.96715 A33 1.89788 0.00002 -0.00004 0.00019 0.00016 1.89804 A34 1.96975 -0.00003 0.00004 -0.00022 -0.00018 1.96957 A35 1.81045 0.00001 -0.00002 -0.00000 -0.00002 1.81043 A36 1.86795 -0.00002 0.00007 -0.00001 0.00006 1.86801 A37 2.02428 -0.00000 -0.00008 0.00034 0.00026 2.02454 A38 1.93680 0.00001 0.00014 -0.00070 -0.00056 1.93624 A39 1.89475 0.00001 -0.00008 0.00050 0.00042 1.89517 A40 1.91355 -0.00001 -0.00011 0.00063 0.00051 1.91406 A41 1.88514 -0.00002 0.00002 -0.00028 -0.00026 1.88488 A42 1.91149 -0.00000 0.00003 -0.00025 -0.00021 1.91128 A43 1.92190 0.00001 -0.00000 0.00010 0.00010 1.92200 A44 1.86872 0.00005 -0.00005 0.00025 0.00020 1.86893 A45 1.87814 0.00005 -0.00001 0.00003 0.00002 1.87816 A46 1.96934 -0.00006 0.00005 -0.00063 -0.00058 1.96876 A47 1.91289 0.00005 -0.00006 0.00043 0.00036 1.91325 A48 1.90043 -0.00001 0.00008 0.00087 0.00095 1.90138 A49 1.91086 -0.00004 -0.00003 -0.00069 -0.00072 1.91014 A50 1.89168 0.00001 -0.00003 -0.00002 -0.00005 1.89163 A51 2.12561 0.00011 0.00004 0.00040 0.00045 2.12605 A52 1.99579 -0.00021 -0.00018 -0.00127 -0.00146 1.99434 A53 1.75707 0.00020 -0.00002 0.00056 0.00053 1.75760 A54 1.85187 0.00014 0.00018 0.00130 0.00148 1.85336 A55 2.06505 0.00008 0.00022 0.00062 0.00084 2.06589 A56 1.98943 0.00006 0.00002 0.00051 0.00053 1.98995 A57 1.77339 -0.00025 -0.00020 -0.00164 -0.00184 1.77154 A58 1.94981 0.00000 0.00014 -0.00027 -0.00013 1.94968 A59 1.90597 -0.00006 0.00010 0.00021 0.00031 1.90628 A60 1.89608 -0.00004 -0.00000 -0.00013 -0.00013 1.89595 A61 1.89258 -0.00003 0.00002 -0.00039 -0.00037 1.89221 D1 1.28388 -0.00001 0.00078 -0.00411 -0.00333 1.28056 D2 -1.85213 -0.00001 0.00075 -0.00422 -0.00347 -1.85560 D3 -0.75827 -0.00001 0.00074 -0.00411 -0.00337 -0.76164 D4 2.38890 -0.00001 0.00071 -0.00422 -0.00351 2.38539 D5 -2.88454 -0.00001 0.00077 -0.00397 -0.00320 -2.88774 D6 0.26262 -0.00000 0.00074 -0.00408 -0.00334 0.25928 D7 2.87167 -0.00001 -0.00005 0.00257 0.00252 2.87420 D8 0.25245 0.00000 0.00016 -0.00124 -0.00107 0.25138 D9 -0.26427 -0.00000 -0.00008 0.00246 0.00238 -0.26189 D10 -2.88349 0.00001 0.00013 -0.00135 -0.00121 -2.88470 D11 1.42831 0.00002 -0.00094 0.00333 0.00238 1.43070 D12 -2.75502 0.00000 -0.00117 0.00445 0.00328 -2.75174 D13 -0.69861 -0.00002 -0.00118 0.00441 0.00323 -0.69539 D14 -2.23033 0.00002 -0.00115 0.00700 0.00586 -2.22448 D15 -0.13049 0.00001 -0.00137 0.00813 0.00675 -0.12373 D16 1.92592 -0.00001 -0.00138 0.00808 0.00670 1.93262 D17 -3.13544 -0.00002 -0.00064 0.00246 0.00182 -3.13362 D18 -0.96394 -0.00002 -0.00098 0.00399 0.00301 -0.96094 D19 1.12148 0.00000 -0.00067 0.00242 0.00175 1.12322 D20 1.03428 -0.00000 -0.00024 0.00074 0.00050 1.03479 D21 -3.07740 -0.00000 -0.00058 0.00226 0.00168 -3.07572 D22 -0.99198 0.00002 -0.00027 0.00070 0.00043 -0.99156 D23 -1.00360 0.00000 -0.00033 0.00117 0.00084 -1.00277 D24 1.16789 0.00000 -0.00067 0.00269 0.00202 1.16992 D25 -3.02987 0.00002 -0.00036 0.00113 0.00076 -3.02911 D26 3.06648 -0.00000 0.00019 -0.00022 -0.00003 3.06645 D27 0.99732 0.00001 0.00013 0.00024 0.00036 0.99768 D28 -1.10290 -0.00000 0.00024 -0.00057 -0.00033 -1.10323 D29 -1.05437 0.00000 0.00009 0.00005 0.00015 -1.05422 D30 -3.12353 0.00002 0.00003 0.00051 0.00054 -3.12299 D31 1.05944 0.00000 0.00015 -0.00030 -0.00015 1.05929 D32 0.99421 0.00001 0.00014 -0.00013 0.00001 0.99422 D33 -1.07495 0.00003 0.00008 0.00032 0.00040 -1.07454 D34 3.10802 0.00002 0.00020 -0.00049 -0.00028 3.10773 D35 -0.97143 0.00000 0.00002 0.00002 0.00005 -0.97139 D36 1.13438 0.00004 -0.00004 0.00047 0.00043 1.13481 D37 -3.07198 0.00000 -0.00001 0.00021 0.00020 -3.07178 D38 3.10038 -0.00003 0.00009 -0.00014 -0.00005 3.10033 D39 -1.07699 0.00001 0.00003 0.00030 0.00033 -1.07666 D40 0.99983 -0.00002 0.00006 0.00004 0.00011 0.99994 D41 1.05723 -0.00002 -0.00005 0.00055 0.00050 1.05773 D42 -3.12014 0.00001 -0.00011 0.00099 0.00088 -3.11926 D43 -1.04332 -0.00002 -0.00008 0.00073 0.00066 -1.04266 D44 -0.24547 -0.00002 0.00304 -0.01392 -0.01088 -0.25634 D45 1.89729 -0.00000 0.00290 -0.01322 -0.01032 1.88697 D46 -2.33760 -0.00002 0.00293 -0.01332 -0.01039 -2.34799 D47 0.89159 -0.00002 0.00012 -0.00020 -0.00008 0.89151 D48 -1.34046 0.00001 0.00011 0.00003 0.00014 -1.34031 D49 2.87429 0.00001 0.00004 0.00014 0.00018 2.87447 D50 -1.17297 0.00000 0.00008 0.00008 0.00016 -1.17281 D51 2.87817 0.00002 0.00008 0.00031 0.00039 2.87856 D52 0.80973 0.00003 0.00000 0.00042 0.00043 0.81016 D53 2.97250 -0.00003 0.00010 -0.00027 -0.00017 2.97233 D54 0.74045 -0.00000 0.00010 -0.00004 0.00006 0.74051 D55 -1.32798 0.00000 0.00002 0.00007 0.00009 -1.32789 D56 2.98809 -0.00001 -0.00085 0.00663 0.00578 2.99388 D57 -1.18472 -0.00001 -0.00079 0.00624 0.00545 -1.17928 D58 0.94353 0.00002 -0.00082 0.00668 0.00585 0.94938 D59 -0.92546 0.00002 -0.00012 0.00011 -0.00002 -0.92548 D60 1.30537 0.00003 -0.00013 -0.00020 -0.00033 1.30504 D61 -2.96240 -0.00001 -0.00003 -0.00033 -0.00036 -2.96276 D62 -3.09775 -0.00001 -0.00034 -0.00140 -0.00174 -3.09949 D63 1.08856 0.00001 -0.00046 -0.00212 -0.00258 1.08598 D64 -1.02117 0.00000 -0.00042 -0.00197 -0.00239 -1.02356 D65 0.96877 -0.00001 -0.00028 -0.00151 -0.00179 0.96698 D66 -1.12810 0.00001 -0.00041 -0.00223 -0.00263 -1.13073 D67 3.04536 0.00000 -0.00036 -0.00208 -0.00244 3.04291 D68 -1.01190 0.00000 -0.00033 -0.00138 -0.00171 -1.01361 D69 -3.10878 0.00002 -0.00045 -0.00210 -0.00255 -3.11132 D70 1.06468 0.00002 -0.00040 -0.00195 -0.00236 1.06232 D71 1.02256 -0.00001 0.00010 -0.00055 -0.00045 1.02211 D72 3.09752 -0.00000 0.00010 -0.00052 -0.00042 3.09709 D73 -1.09246 -0.00001 0.00013 -0.00071 -0.00058 -1.09304 D74 3.04072 0.00000 -0.00013 -0.00120 -0.00134 3.03938 D75 0.93921 -0.00000 -0.00027 -0.00048 -0.00075 0.93846 D76 -1.14744 0.00001 -0.00032 -0.00007 -0.00039 -1.14783 D77 3.10741 0.00012 0.00179 0.03155 0.03333 3.14075 D78 -1.03582 0.00007 0.00189 0.03132 0.03321 -1.00261 D79 1.02953 0.00005 0.00189 0.03141 0.03329 1.06282 D80 3.13939 0.00006 -0.00155 -0.00852 -0.01006 3.12933 D81 0.90601 -0.00006 -0.00169 -0.00894 -0.01063 0.89538 D82 -0.93561 0.00010 -0.00151 -0.00773 -0.00924 -0.94485 D83 3.09555 -0.00006 0.00312 0.00282 0.00594 3.10149 D84 0.90827 0.00001 0.00325 0.00364 0.00688 0.91515 D85 -1.28384 0.00008 0.00325 0.00391 0.00716 -1.27668 D86 -1.84730 0.00010 0.00111 0.00813 0.00924 -1.83806 D87 0.36473 -0.00003 0.00102 0.00784 0.00886 0.37359 D88 2.60611 -0.00007 0.00115 0.00774 0.00889 2.61500 Item Value Threshold Converged? Maximum Force 0.000345 0.002500 YES RMS Force 0.000059 0.001667 YES Maximum Displacement 0.114203 0.010000 NO RMS Displacement 0.018715 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517661 0.000000 3 O 2.401836 1.231937 0.000000 4 N 2.445421 1.365163 2.279560 0.000000 5 C 3.807906 2.465428 2.812146 1.464557 0.000000 6 C 4.689135 3.269658 3.271579 2.518587 1.544033 7 C 6.077824 4.608569 4.447372 3.833632 2.497305 8 C 6.700985 5.346680 5.461277 4.282654 2.911434 9 O 6.057951 4.840135 5.154009 3.694995 2.428989 10 C 4.790634 3.707480 4.273741 2.443673 1.532823 11 O 4.675796 3.896743 4.619254 2.780421 2.380263 12 C 7.358787 6.119000 6.388438 4.936955 3.810255 13 O 8.220795 7.081017 7.471756 5.806081 4.726702 14 P 9.305706 8.281167 8.769569 6.968674 6.063635 15 O 10.254943 9.299258 9.848416 7.956269 7.067893 16 O 8.555318 7.690344 8.312813 6.383606 5.770588 17 O 10.187700 9.064281 9.402679 7.834799 6.856442 18 O 6.198146 4.692613 4.260209 4.202783 2.865361 19 O 4.549282 3.149262 2.740528 2.977226 2.483530 20 H 1.095841 2.141266 2.807808 3.066287 4.285175 21 H 1.092666 2.136653 2.628288 3.241903 4.552829 22 H 1.094191 2.194338 3.298806 2.573874 4.030790 23 H 2.540888 2.031732 3.143127 1.012161 2.109445 24 H 4.023437 2.645468 2.661983 2.099189 1.095302 25 H 4.948887 3.710208 3.952093 2.790487 2.155707 26 H 6.811126 5.352605 5.103773 4.652207 3.448014 27 H 7.605790 6.221267 6.225177 5.227899 3.799872 28 H 5.019494 4.079021 4.787056 2.719956 2.171770 29 H 5.563927 4.850899 5.586872 3.691179 3.220522 30 H 6.771490 5.645035 6.049593 4.430895 3.563828 31 H 8.082288 6.785421 6.917358 5.702965 4.557342 32 H 9.259342 8.477744 9.143420 7.182725 6.665959 33 H 11.031721 9.879688 10.185295 8.647488 7.600584 34 H 7.158065 5.655680 5.188033 5.147253 3.770535 35 H 3.932187 2.513825 1.851488 2.696870 2.424313 6 7 8 9 10 6 C 0.000000 7 C 1.544393 0.000000 8 C 2.547648 1.546408 0.000000 9 O 2.878688 2.454657 1.427219 0.000000 10 C 2.485682 2.878359 2.409887 1.414495 0.000000 11 O 3.715812 4.141106 3.595103 2.274403 1.396875 12 C 3.222956 2.561913 1.531005 2.465323 3.105378 13 O 4.481793 3.797896 2.400605 2.815402 3.621657 14 P 5.748854 5.207270 3.935489 4.334196 4.924458 15 O 6.966615 6.377322 4.959630 5.096844 5.756823 16 O 5.458304 5.348003 4.326609 4.610458 4.733639 17 O 6.191382 5.487771 4.478741 5.290784 5.970427 18 O 2.378994 1.419888 2.441029 2.956440 3.481036 19 O 1.401962 2.430679 3.787658 4.206944 3.770912 20 H 5.358134 6.619654 7.179913 6.393160 5.188102 21 H 5.173240 6.612177 7.402926 6.907762 5.672768 22 H 4.951134 6.372769 6.806050 6.097129 4.729027 23 H 3.280239 4.505834 4.656436 3.860953 2.468715 24 H 2.162376 2.688023 3.201970 2.639867 2.140098 25 H 1.102499 2.152828 2.760989 3.179548 2.661355 26 H 2.154947 1.101375 2.181098 3.390364 3.844680 27 H 3.472662 2.164017 1.096255 1.995354 3.277092 28 H 2.719670 3.267961 2.703699 2.066753 1.106817 29 H 4.398780 4.616915 3.756602 2.384761 1.921771 30 H 2.977826 2.867079 2.198724 2.812272 2.929224 31 H 3.653126 2.792599 2.161569 3.393631 4.089379 32 H 6.341847 6.280784 5.290994 5.567407 5.637174 33 H 6.966260 6.123032 5.049549 5.848893 6.666106 34 H 3.231066 1.958142 2.664796 3.363522 4.172516 35 H 1.947811 2.985607 4.291093 4.454842 3.905265 11 12 13 14 15 11 O 0.000000 12 C 4.325322 0.000000 13 O 4.519370 1.442966 0.000000 14 P 5.733421 2.658005 1.597599 0.000000 15 O 6.294530 3.922540 2.580387 1.473472 0.000000 16 O 5.561909 2.942250 2.474262 1.615797 2.654100 17 O 6.981206 3.099259 2.578191 1.626560 2.601477 18 O 4.447546 3.787689 4.824933 6.340252 7.371393 19 O 4.852580 4.444084 5.786623 6.999976 8.279118 20 H 4.820042 7.978385 8.754480 9.908888 10.765496 21 H 5.697802 8.016153 8.983400 10.038316 11.067064 22 H 4.536804 7.281523 8.035858 8.982424 9.878896 23 H 2.438995 5.160298 5.827781 6.872794 7.744848 24 H 2.623207 4.411254 5.264691 6.723866 7.645052 25 H 3.959720 2.873210 4.147970 5.188307 6.483590 26 H 5.168568 2.684966 4.031720 5.261388 6.537507 27 H 4.259931 2.128098 2.589089 4.121458 4.968202 28 H 2.059152 2.810928 3.292759 4.336671 5.249458 29 H 0.971828 4.316754 4.192915 5.297620 5.662318 30 H 4.176094 1.092624 2.073526 2.893064 4.232456 31 H 5.362128 1.096075 2.082414 2.927254 4.263828 32 H 6.399396 3.877896 3.356977 2.171313 2.867858 33 H 7.614315 3.811000 3.108214 2.151969 2.614755 34 H 5.111553 3.966732 4.887521 6.388339 7.356909 35 H 4.762293 5.143106 6.405085 7.696154 8.904743 16 17 18 19 20 16 O 0.000000 17 O 2.510902 0.000000 18 O 6.640317 6.650353 0.000000 19 O 6.640974 7.261908 2.811725 0.000000 20 H 9.258919 10.872523 6.551875 5.267357 0.000000 21 H 9.222691 10.810422 6.726324 4.755291 1.765762 22 H 8.106161 9.943518 6.688650 5.021102 1.779830 23 H 6.192889 7.897320 4.968268 3.916458 3.077665 24 H 6.629057 7.501880 2.473261 2.801232 4.265149 25 H 4.661246 5.601464 3.322468 2.022980 5.750728 26 H 5.411094 5.210974 2.081987 2.650772 7.442031 27 H 4.873478 4.537548 2.588903 4.575525 8.000840 28 H 3.855666 5.412971 4.200024 4.017893 5.573844 29 H 5.239209 6.673326 4.994280 5.637544 5.687869 30 H 2.539919 3.430515 4.220842 4.175308 7.483255 31 H 3.334067 2.749049 4.002658 4.651953 8.752258 32 H 0.971099 2.794221 7.592363 7.474632 9.988958 33 H 3.317873 0.971819 7.177825 8.042272 11.677061 34 H 6.899839 6.565648 0.969077 3.646528 7.480378 35 H 7.351140 8.077393 2.977743 0.980004 4.539604 21 22 23 24 25 21 H 0.000000 22 H 1.783927 0.000000 23 H 3.475956 2.273470 0.000000 24 H 4.771123 4.458921 2.774235 0.000000 25 H 5.400388 4.998349 3.336978 3.056139 0.000000 26 H 7.226006 7.104162 5.352226 3.712459 2.451611 27 H 8.320631 7.769196 5.612534 3.846245 3.799367 28 H 5.844063 4.757590 2.555927 3.060920 2.422055 29 H 6.597607 5.324854 3.254400 3.476716 4.528158 30 H 7.389109 6.590908 4.577733 4.387120 2.300097 31 H 8.645795 8.064314 6.036197 5.105241 3.294686 32 H 9.898666 8.738546 6.935364 7.555757 5.483309 33 H 11.680730 10.806722 8.711145 8.167883 6.456222 34 H 7.685363 7.647525 5.874531 3.356643 4.065729 35 H 4.125161 4.571649 3.704357 2.467370 2.737895 26 27 28 29 30 26 H 0.000000 27 H 2.606514 0.000000 28 H 4.028245 3.686419 0.000000 29 H 5.600536 4.298857 2.325273 0.000000 30 H 3.006026 3.066217 2.301723 4.248367 0.000000 31 H 2.472053 2.457606 3.817750 5.394561 1.774980 32 H 6.283955 5.810726 4.709654 6.037820 3.448531 33 H 5.838039 4.915429 6.190424 7.238580 4.293080 34 H 2.300510 2.413028 4.869764 5.537415 4.601977 35 H 3.411678 5.031715 4.326795 5.635216 4.900643 31 32 33 34 35 31 H 0.000000 32 H 4.153457 0.000000 33 H 3.420587 3.498270 0.000000 34 H 4.015539 7.843648 6.980688 0.000000 35 H 5.458010 8.202834 8.842363 3.872507 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.163262 -1.979682 -0.753383 2 6 0 4.264823 -0.792752 -0.457918 3 8 0 4.720840 0.346859 -0.353019 4 7 0 2.936331 -1.070961 -0.311695 5 6 0 2.020729 -0.100839 0.292839 6 6 0 1.529605 0.983520 -0.690522 7 6 0 0.589381 1.934655 0.081793 8 6 0 -0.567706 1.152645 0.745861 9 8 0 -0.075546 0.052453 1.510262 10 6 0 0.788755 -0.837426 0.830633 11 8 0 1.212661 -1.807600 1.741855 12 6 0 -1.654431 0.744223 -0.252235 13 8 0 -2.698579 0.077631 0.487739 14 15 0 -4.007711 -0.491318 -0.229752 15 8 0 -4.957354 -1.154881 0.680733 16 8 0 -3.344114 -1.364482 -1.416353 17 8 0 -4.646390 0.752632 -1.060639 18 8 0 1.383636 2.584517 1.063078 19 8 0 2.548533 1.697049 -1.337174 20 1 0 5.741864 -2.220786 0.145481 21 1 0 5.871748 -1.698448 -1.536246 22 1 0 4.612949 -2.872028 -1.066637 23 1 0 2.687264 -2.043972 -0.186454 24 1 0 2.516518 0.387277 1.138785 25 1 0 0.933492 0.486472 -1.473527 26 1 0 0.182478 2.664599 -0.635591 27 1 0 -1.044536 1.796651 1.493968 28 1 0 0.244419 -1.313831 -0.007091 29 1 0 0.414412 -2.195476 2.137833 30 1 0 -1.284532 0.070481 -1.028813 31 1 0 -2.064105 1.638089 -0.736540 32 1 0 -4.017686 -1.822184 -1.945355 33 1 0 -5.435375 1.076901 -0.595038 34 1 0 0.855142 3.284460 1.475248 35 1 0 3.391272 1.528798 -0.866121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6795348 0.1554012 0.1447903 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1802.0865345432 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65555573 A.U. after 10 cycles Convg = 0.6192D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000380690 RMS 0.000055754 Step number 40 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 6.90D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00102 0.00128 0.00197 0.00243 0.00343 Eigenvalues --- 0.00404 0.00655 0.00922 0.01205 0.01336 Eigenvalues --- 0.01440 0.01700 0.01861 0.02737 0.02979 Eigenvalues --- 0.03120 0.03985 0.04470 0.04581 0.04876 Eigenvalues --- 0.04964 0.05041 0.05350 0.05585 0.05703 Eigenvalues --- 0.05886 0.06177 0.06488 0.06618 0.06961 Eigenvalues --- 0.07129 0.07301 0.07430 0.08017 0.09249 Eigenvalues --- 0.10691 0.11638 0.12849 0.13408 0.14052 Eigenvalues --- 0.14134 0.14650 0.14990 0.15264 0.15663 Eigenvalues --- 0.15985 0.16002 0.16037 0.16096 0.16263 Eigenvalues --- 0.16443 0.16960 0.17855 0.18718 0.19785 Eigenvalues --- 0.20134 0.20463 0.21846 0.21983 0.22796 Eigenvalues --- 0.24473 0.24968 0.25634 0.26118 0.26760 Eigenvalues --- 0.27185 0.27561 0.28224 0.34192 0.34237 Eigenvalues --- 0.34291 0.34309 0.34342 0.34400 0.34450 Eigenvalues --- 0.34587 0.34647 0.34701 0.37636 0.38029 Eigenvalues --- 0.38576 0.40487 0.41190 0.41433 0.43252 Eigenvalues --- 0.46872 0.50823 0.50960 0.51363 0.58566 Eigenvalues --- 0.60437 0.62308 0.71413 0.76973 0.77764 Eigenvalues --- 0.84333 0.93918 0.99624 1.019531000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.97636 0.38241 -1.20321 0.73700 0.07182 DIIS coeff's: 0.29297 -0.24320 -0.00371 0.01328 0.03239 DIIS coeff's: -0.05610 Cosine: 0.896 > 0.500 Length: 1.024 GDIIS step was calculated using 11 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.00881186 RMS(Int)= 0.00002845 Iteration 2 RMS(Cart)= 0.00005522 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86796 0.00012 0.00030 0.00008 0.00038 2.86835 R2 2.07084 -0.00002 -0.00003 -0.00005 -0.00008 2.07076 R3 2.06484 0.00001 0.00001 0.00003 0.00005 2.06489 R4 2.06772 -0.00001 0.00002 -0.00004 -0.00002 2.06771 R5 2.32802 0.00000 -0.00012 0.00005 -0.00007 2.32796 R6 2.57978 0.00012 0.00008 0.00004 0.00012 2.57990 R7 2.76761 0.00010 -0.00005 0.00006 0.00001 2.76762 R8 1.91271 0.00005 0.00000 0.00001 0.00001 1.91272 R9 2.91780 0.00001 0.00000 0.00004 0.00004 2.91784 R10 2.89662 -0.00000 -0.00008 0.00011 0.00003 2.89665 R11 2.06982 -0.00001 -0.00001 -0.00001 -0.00002 2.06981 R12 2.91848 -0.00001 0.00004 -0.00009 -0.00005 2.91843 R13 2.64932 -0.00003 -0.00003 0.00001 -0.00002 2.64930 R14 2.08342 0.00002 -0.00004 0.00007 0.00003 2.08345 R15 2.92229 0.00000 -0.00009 0.00000 -0.00009 2.92220 R16 2.68320 0.00003 0.00004 -0.00001 0.00002 2.68323 R17 2.08130 -0.00002 0.00002 -0.00004 -0.00002 2.08128 R18 2.69705 0.00002 -0.00004 0.00002 -0.00001 2.69704 R19 2.89318 -0.00001 -0.00001 -0.00004 -0.00005 2.89313 R20 2.07162 0.00001 0.00003 0.00001 0.00004 2.07166 R21 2.67301 0.00001 0.00010 -0.00000 0.00010 2.67311 R22 2.63971 0.00000 -0.00014 0.00011 -0.00003 2.63968 R23 2.09158 0.00001 0.00007 -0.00002 0.00005 2.09163 R24 1.83649 -0.00003 -0.00002 -0.00001 -0.00003 1.83646 R25 2.72681 0.00011 0.00001 0.00018 0.00019 2.72700 R26 2.06476 0.00001 0.00000 -0.00004 -0.00004 2.06472 R27 2.07128 -0.00001 0.00001 0.00000 0.00001 2.07129 R28 3.01902 -0.00035 0.00003 -0.00035 -0.00032 3.01871 R29 2.78446 0.00006 0.00007 -0.00000 0.00007 2.78453 R30 3.05341 0.00038 -0.00000 0.00044 0.00044 3.05385 R31 3.07375 0.00022 -0.00019 0.00028 0.00009 3.07384 R32 1.83511 0.00015 0.00021 -0.00000 0.00020 1.83531 R33 1.83647 0.00009 0.00022 -0.00005 0.00017 1.83664 R34 1.83129 0.00001 0.00003 -0.00001 0.00001 1.83130 R35 1.85194 0.00004 -0.00010 0.00010 0.00000 1.85194 A1 1.90176 -0.00003 -0.00002 -0.00013 -0.00016 1.90160 A2 1.89868 0.00000 -0.00003 0.00000 -0.00003 1.89865 A3 1.97774 -0.00002 -0.00009 0.00002 -0.00007 1.97768 A4 1.87754 0.00000 0.00007 -0.00007 0.00000 1.87755 A5 1.89753 0.00003 0.00008 0.00018 0.00026 1.89779 A6 1.90805 0.00001 0.00000 -0.00001 -0.00001 1.90804 A7 2.11871 -0.00002 0.00015 -0.00014 0.00001 2.11872 A8 2.02368 -0.00001 -0.00022 0.00011 -0.00011 2.02357 A9 2.14078 0.00003 0.00007 0.00003 0.00010 2.14088 A10 2.11484 0.00004 0.00010 0.00009 0.00018 2.11502 A11 2.03603 0.00001 0.00005 0.00029 0.00034 2.03636 A12 2.01735 -0.00005 0.00029 -0.00008 0.00020 2.01755 A13 1.98358 0.00003 -0.00002 0.00004 0.00001 1.98359 A14 1.90602 -0.00002 0.00004 -0.00021 -0.00017 1.90586 A15 1.90817 -0.00001 -0.00010 0.00002 -0.00008 1.90809 A16 1.88103 -0.00002 0.00021 -0.00010 0.00011 1.88114 A17 1.89958 0.00001 -0.00008 0.00034 0.00026 1.89984 A18 1.88282 0.00000 -0.00003 -0.00010 -0.00014 1.88268 A19 1.88354 0.00003 0.00007 0.00009 0.00016 1.88371 A20 2.00426 -0.00000 -0.00019 0.00016 -0.00004 2.00422 A21 1.88355 -0.00002 0.00009 -0.00022 -0.00014 1.88341 A22 1.93872 -0.00003 0.00019 -0.00011 0.00008 1.93880 A23 1.87931 -0.00000 0.00010 -0.00011 -0.00001 1.87930 A24 1.87008 0.00002 -0.00023 0.00018 -0.00006 1.87003 A25 1.93782 -0.00002 0.00001 -0.00008 -0.00007 1.93774 A26 1.86181 0.00001 -0.00003 -0.00002 -0.00005 1.86177 A27 1.88322 -0.00001 -0.00003 -0.00008 -0.00011 1.88311 A28 1.93181 0.00000 0.00011 0.00003 0.00014 1.93195 A29 1.91604 0.00001 -0.00002 0.00013 0.00011 1.91614 A30 1.93208 -0.00001 -0.00003 0.00000 -0.00003 1.93205 A31 1.94099 0.00001 0.00011 0.00002 0.00013 1.94112 A32 1.96715 0.00001 -0.00023 0.00015 -0.00009 1.96707 A33 1.89804 0.00000 0.00010 0.00007 0.00017 1.89821 A34 1.96957 -0.00004 -0.00005 -0.00024 -0.00029 1.96928 A35 1.81043 0.00002 -0.00004 0.00015 0.00011 1.81054 A36 1.86801 -0.00000 0.00014 -0.00014 -0.00000 1.86801 A37 2.02454 -0.00001 0.00012 0.00013 0.00025 2.02479 A38 1.93624 0.00001 0.00005 0.00013 0.00018 1.93642 A39 1.89517 -0.00005 -0.00013 -0.00008 -0.00021 1.89496 A40 1.91406 -0.00001 -0.00004 -0.00001 -0.00005 1.91401 A41 1.88488 0.00002 -0.00000 -0.00003 -0.00003 1.88485 A42 1.91128 -0.00000 -0.00001 0.00004 0.00003 1.91131 A43 1.92200 0.00002 0.00014 -0.00006 0.00008 1.92208 A44 1.86893 -0.00002 -0.00001 -0.00003 -0.00004 1.86889 A45 1.87816 0.00000 0.00001 -0.00010 -0.00009 1.87807 A46 1.96876 -0.00004 -0.00015 -0.00023 -0.00039 1.96838 A47 1.91325 0.00005 0.00017 0.00034 0.00050 1.91376 A48 1.90138 0.00001 0.00029 0.00006 0.00035 1.90173 A49 1.91014 -0.00003 -0.00024 -0.00022 -0.00046 1.90968 A50 1.89163 0.00000 -0.00008 0.00015 0.00008 1.89171 A51 2.12605 0.00018 0.00015 0.00064 0.00079 2.12684 A52 1.99434 -0.00010 -0.00083 0.00018 -0.00065 1.99369 A53 1.75760 0.00013 0.00087 -0.00007 0.00080 1.75841 A54 1.85336 0.00005 0.00029 -0.00003 0.00026 1.85362 A55 2.06589 0.00001 0.00016 -0.00031 -0.00016 2.06573 A56 1.98995 0.00002 0.00060 -0.00025 0.00035 1.99031 A57 1.77154 -0.00009 -0.00106 0.00054 -0.00053 1.77102 A58 1.94968 0.00000 -0.00019 -0.00038 -0.00057 1.94911 A59 1.90628 -0.00001 0.00023 -0.00005 0.00018 1.90647 A60 1.89595 0.00001 0.00011 -0.00013 -0.00002 1.89593 A61 1.89221 -0.00003 0.00011 -0.00014 -0.00003 1.89218 D1 1.28056 -0.00001 -0.00204 -0.00144 -0.00348 1.27708 D2 -1.85560 -0.00001 -0.00202 -0.00142 -0.00344 -1.85904 D3 -0.76164 -0.00001 -0.00209 -0.00129 -0.00338 -0.76502 D4 2.38539 -0.00000 -0.00207 -0.00126 -0.00334 2.38205 D5 -2.88774 -0.00001 -0.00201 -0.00129 -0.00330 -2.89104 D6 0.25928 -0.00001 -0.00199 -0.00126 -0.00326 0.25603 D7 2.87420 -0.00003 0.00074 0.00002 0.00076 2.87495 D8 0.25138 -0.00001 -0.00020 -0.00059 -0.00079 0.25059 D9 -0.26189 -0.00003 0.00075 0.00004 0.00080 -0.26109 D10 -2.88470 -0.00001 -0.00018 -0.00056 -0.00075 -2.88545 D11 1.43070 -0.00000 -0.00014 -0.00051 -0.00064 1.43005 D12 -2.75174 -0.00002 0.00014 -0.00076 -0.00062 -2.75236 D13 -0.69539 -0.00003 0.00007 -0.00100 -0.00093 -0.69631 D14 -2.22448 0.00000 0.00073 0.00019 0.00093 -2.22355 D15 -0.12373 -0.00002 0.00101 -0.00006 0.00095 -0.12278 D16 1.93262 -0.00003 0.00094 -0.00029 0.00064 1.93327 D17 -3.13362 -0.00002 -0.00006 -0.00025 -0.00031 -3.13393 D18 -0.96094 -0.00003 0.00011 -0.00021 -0.00011 -0.96105 D19 1.12322 -0.00002 -0.00026 -0.00005 -0.00031 1.12291 D20 1.03479 -0.00000 -0.00025 0.00007 -0.00018 1.03461 D21 -3.07572 -0.00001 -0.00008 0.00010 0.00002 -3.07570 D22 -0.99156 -0.00000 -0.00044 0.00026 -0.00018 -0.99174 D23 -1.00277 0.00000 -0.00028 0.00006 -0.00022 -1.00298 D24 1.16992 -0.00001 -0.00011 0.00010 -0.00002 1.16990 D25 -3.02911 0.00000 -0.00048 0.00026 -0.00022 -3.02933 D26 3.06645 -0.00000 0.00028 0.00042 0.00070 3.06715 D27 0.99768 -0.00001 0.00034 0.00043 0.00076 0.99844 D28 -1.10323 -0.00000 0.00028 0.00055 0.00082 -1.10241 D29 -1.05422 0.00001 0.00040 0.00028 0.00068 -1.05354 D30 -3.12299 0.00000 0.00045 0.00028 0.00074 -3.12225 D31 1.05929 0.00001 0.00039 0.00041 0.00080 1.06009 D32 0.99422 0.00001 0.00040 0.00057 0.00097 0.99519 D33 -1.07454 0.00001 0.00045 0.00057 0.00103 -1.07352 D34 3.10773 0.00001 0.00039 0.00070 0.00109 3.10882 D35 -0.97139 0.00000 0.00018 -0.00025 -0.00007 -0.97145 D36 1.13481 0.00001 0.00030 -0.00026 0.00004 1.13484 D37 -3.07178 0.00000 0.00022 -0.00031 -0.00008 -3.07186 D38 3.10033 0.00000 0.00025 -0.00044 -0.00018 3.10015 D39 -1.07666 0.00001 0.00037 -0.00045 -0.00008 -1.07675 D40 0.99994 -0.00000 0.00029 -0.00049 -0.00020 0.99974 D41 1.05773 -0.00001 0.00037 -0.00052 -0.00015 1.05758 D42 -3.11926 -0.00000 0.00048 -0.00053 -0.00005 -3.11931 D43 -1.04266 -0.00001 0.00041 -0.00058 -0.00017 -1.04283 D44 -0.25634 -0.00001 -0.00139 0.00045 -0.00093 -0.25727 D45 1.88697 0.00001 -0.00128 0.00060 -0.00068 1.88629 D46 -2.34799 0.00000 -0.00119 0.00051 -0.00069 -2.34867 D47 0.89151 -0.00002 -0.00009 0.00003 -0.00006 0.89145 D48 -1.34031 0.00002 0.00007 0.00022 0.00029 -1.34002 D49 2.87447 0.00001 -0.00002 0.00025 0.00023 2.87471 D50 -1.17281 -0.00002 -0.00012 0.00007 -0.00005 -1.17286 D51 2.87856 0.00001 0.00004 0.00027 0.00031 2.87886 D52 0.81016 0.00000 -0.00005 0.00030 0.00025 0.81041 D53 2.97233 -0.00003 -0.00014 -0.00004 -0.00018 2.97216 D54 0.74051 0.00001 0.00002 0.00016 0.00018 0.74069 D55 -1.32789 0.00000 -0.00007 0.00019 0.00012 -1.32777 D56 2.99388 -0.00000 0.00165 -0.00042 0.00123 2.99510 D57 -1.17928 -0.00001 0.00170 -0.00050 0.00119 -1.17808 D58 0.94938 0.00000 0.00172 -0.00032 0.00140 0.95079 D59 -0.92548 0.00001 0.00016 0.00024 0.00040 -0.92507 D60 1.30504 0.00000 -0.00010 0.00026 0.00016 1.30520 D61 -2.96276 -0.00001 0.00002 0.00006 0.00008 -2.96267 D62 -3.09949 0.00000 0.00020 0.00191 0.00211 -3.09737 D63 1.08598 0.00001 -0.00007 0.00205 0.00198 1.08796 D64 -1.02356 -0.00000 0.00002 0.00177 0.00179 -1.02177 D65 0.96698 0.00001 0.00028 0.00197 0.00225 0.96923 D66 -1.13073 0.00002 0.00001 0.00211 0.00212 -1.12861 D67 3.04291 0.00000 0.00010 0.00183 0.00193 3.04484 D68 -1.01361 0.00001 0.00027 0.00200 0.00227 -1.01134 D69 -3.11132 0.00002 0.00000 0.00214 0.00214 -3.10918 D70 1.06232 0.00001 0.00008 0.00186 0.00195 1.06427 D71 1.02211 -0.00000 -0.00039 -0.00036 -0.00075 1.02137 D72 3.09709 -0.00004 -0.00052 -0.00039 -0.00091 3.09618 D73 -1.09304 -0.00000 -0.00036 -0.00045 -0.00082 -1.09385 D74 3.03938 0.00001 -0.00026 0.00012 -0.00014 3.03924 D75 0.93846 0.00001 -0.00025 0.00002 -0.00023 0.93824 D76 -1.14783 -0.00001 -0.00031 0.00002 -0.00029 -1.14811 D77 3.14075 0.00009 0.00841 0.00585 0.01426 -3.12818 D78 -1.00261 0.00004 0.00840 0.00554 0.01394 -0.98868 D79 1.06282 0.00004 0.00834 0.00563 0.01397 1.07679 D80 3.12933 0.00011 -0.00127 -0.00055 -0.00182 3.12751 D81 0.89538 0.00007 -0.00160 -0.00022 -0.00181 0.89357 D82 -0.94485 0.00010 -0.00084 -0.00076 -0.00160 -0.94645 D83 3.10149 -0.00002 -0.00422 0.00047 -0.00375 3.09774 D84 0.91515 0.00001 -0.00393 0.00048 -0.00345 0.91170 D85 -1.27668 0.00005 -0.00395 0.00057 -0.00339 -1.28007 D86 -1.83806 0.00005 0.00250 -0.00105 0.00144 -1.83662 D87 0.37359 -0.00003 0.00206 -0.00101 0.00105 0.37464 D88 2.61500 -0.00007 0.00185 -0.00116 0.00069 2.61568 Item Value Threshold Converged? Maximum Force 0.000381 0.002500 YES RMS Force 0.000056 0.001667 YES Maximum Displacement 0.056454 0.010000 NO RMS Displacement 0.008818 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517865 0.000000 3 O 2.401994 1.231901 0.000000 4 N 2.445565 1.365226 2.279648 0.000000 5 C 3.808245 2.465609 2.812417 1.464560 0.000000 6 C 4.689058 3.269549 3.271638 2.518617 1.544056 7 C 6.078110 4.608775 4.447835 3.833739 2.497451 8 C 6.701255 5.346878 5.461745 4.282633 2.911546 9 O 6.058637 4.840659 5.154775 3.695082 2.429196 10 C 4.790876 3.707614 4.274000 2.443546 1.532839 11 O 4.676521 3.897027 4.619339 2.780442 2.380086 12 C 7.358091 6.118457 6.388218 4.936395 3.810009 13 O 8.222284 7.082352 7.473027 5.807453 4.727992 14 P 9.295548 8.273013 8.763683 6.959883 6.057474 15 O 10.246852 9.292648 9.843412 7.949246 7.062694 16 O 8.532488 7.670895 8.297032 6.363238 5.754260 17 O 10.176579 9.056895 9.399362 7.826357 6.853347 18 O 6.198998 4.693199 4.261078 4.203030 2.865509 19 O 4.549033 3.148981 2.740356 2.977263 2.483509 20 H 1.095797 2.141295 2.806522 3.067656 4.286771 21 H 1.092691 2.136830 2.629418 3.241157 4.552520 22 H 1.094182 2.194465 3.299156 2.573511 4.030362 23 H 2.541168 2.031998 3.143395 1.012167 2.109576 24 H 4.024108 2.645881 2.662593 2.099127 1.095294 25 H 4.948191 3.709669 3.951771 2.790264 2.155633 26 H 6.810998 5.352489 5.103908 4.652164 3.448066 27 H 7.606495 6.221838 6.226088 5.228089 3.800167 28 H 5.018765 4.078541 4.786913 2.719378 2.171768 29 H 5.564518 4.851113 5.586951 3.691124 3.220361 30 H 6.769720 5.643698 6.048865 4.429458 3.562839 31 H 8.080397 6.783815 6.916158 5.701474 4.556462 32 H 9.230899 8.454432 9.125083 7.158493 6.647546 33 H 11.023935 9.875418 10.184919 8.642109 7.600401 34 H 7.158900 5.656259 5.189086 5.147297 3.770397 35 H 3.932849 2.514263 1.851806 2.697429 2.424369 6 7 8 9 10 6 C 0.000000 7 C 1.544366 0.000000 8 C 2.547522 1.546359 0.000000 9 O 2.878654 2.454718 1.427212 0.000000 10 C 2.485810 2.878566 2.410113 1.414546 0.000000 11 O 3.715774 4.140995 3.595187 2.274408 1.396857 12 C 3.222545 2.561777 1.530978 2.465059 3.105414 13 O 4.482353 3.797774 2.400579 2.816197 3.623553 14 P 5.745392 5.207710 3.935532 4.329685 4.916861 15 O 6.963588 6.376678 4.958572 5.092327 5.750569 16 O 5.449456 5.344907 4.321941 4.596274 4.714111 17 O 6.190083 5.494593 4.485830 5.293074 5.966026 18 O 2.378941 1.419902 2.441118 2.956702 3.481146 19 O 1.401950 2.430709 3.787578 4.206993 3.770983 20 H 5.358699 6.620811 7.181898 6.396058 5.190550 21 H 5.172043 6.611635 7.402147 6.907666 5.672049 22 H 4.951210 6.372727 6.805463 6.096334 4.727962 23 H 3.280074 4.505832 4.656327 3.861087 2.468643 24 H 2.162584 2.688544 3.202456 2.640402 2.140005 25 H 1.102513 2.152807 2.760782 3.179330 2.661473 26 H 2.154833 1.101366 2.181126 3.390431 3.844922 27 H 3.472683 2.164114 1.096274 1.995444 3.277322 28 H 2.720176 3.268676 2.704375 2.066837 1.106843 29 H 4.398791 4.616840 3.756724 2.384616 1.921719 30 H 2.977705 2.867474 2.198412 2.810718 2.927856 31 H 3.651698 2.792095 2.161918 3.393769 4.089138 32 H 6.332921 6.279096 5.287166 5.552102 5.614963 33 H 6.966428 6.130873 5.058038 5.854339 6.665004 34 H 3.231093 1.958145 2.664355 3.362983 4.172044 35 H 1.947785 2.985331 4.290842 4.454838 3.905338 11 12 13 14 15 11 O 0.000000 12 C 4.325547 0.000000 13 O 4.521798 1.443066 0.000000 14 P 5.724597 2.658523 1.597431 0.000000 15 O 6.287002 3.922467 2.579733 1.473508 0.000000 16 O 5.538520 2.943231 2.475134 1.616027 2.654206 17 O 6.976143 3.101146 2.578349 1.626607 2.601845 18 O 4.447108 3.787714 4.824786 6.341479 7.371023 19 O 4.852426 4.443657 5.786950 6.997363 8.276683 20 H 4.823440 7.979636 8.758409 9.901239 10.759979 21 H 5.697984 8.013701 8.983051 10.026474 11.057396 22 H 4.535658 7.280315 8.036639 8.970135 9.868821 23 H 2.439725 5.159425 5.829214 6.861720 7.736140 24 H 2.622401 4.411399 5.266013 6.719253 7.640627 25 H 3.959912 2.872622 4.148611 5.183627 6.480153 26 H 5.168550 2.684970 4.031214 5.264343 6.538789 27 H 4.259940 2.128087 2.587954 4.124547 4.968806 28 H 2.059213 2.811440 3.295365 4.327379 5.242630 29 H 0.971813 4.317205 4.195669 5.288421 5.654293 30 H 4.174787 1.092605 2.073847 2.888463 4.229379 31 H 5.362207 1.096082 2.082176 2.933454 4.267731 32 H 6.371256 3.879834 3.357502 2.171215 2.866385 33 H 7.613391 3.812336 3.107898 2.152201 2.615617 34 H 5.110379 3.966547 4.886377 6.391388 7.357453 35 H 4.762084 5.142636 6.405529 7.692751 8.901557 16 17 18 19 20 16 O 0.000000 17 O 2.510576 0.000000 18 O 6.636113 6.661223 0.000000 19 O 6.634234 7.261338 2.811774 0.000000 20 H 9.237345 10.865027 6.553242 5.266713 0.000000 21 H 9.199038 10.796721 6.727184 4.754176 1.765747 22 H 8.080971 9.928834 6.688807 5.021689 1.779956 23 H 6.168263 7.885397 4.968614 3.916289 3.080390 24 H 6.613800 7.503130 2.473841 2.801419 4.266742 25 H 4.652761 5.595152 3.322439 2.022937 5.750994 26 H 5.414238 5.219925 2.081971 2.650628 7.442536 27 H 4.872252 4.551753 2.589285 4.575656 8.003291 28 H 3.834265 5.403437 4.200544 4.018251 5.575415 29 H 5.215016 6.668154 4.993832 5.637447 5.691367 30 H 2.535277 3.422586 4.221055 4.175493 7.483263 31 H 3.344644 2.758016 4.002769 4.650329 8.752210 32 H 0.971206 2.795158 7.589479 7.468284 9.961403 33 H 3.317953 0.971907 7.190880 8.042799 11.673490 34 H 6.898593 6.580921 0.969083 3.647028 7.481721 35 H 7.341686 8.076988 2.977267 0.980005 4.539284 21 22 23 24 25 21 H 0.000000 22 H 1.783933 0.000000 23 H 3.474897 2.272450 0.000000 24 H 4.772040 4.458336 2.774492 0.000000 25 H 5.397834 4.998162 3.336332 3.056231 0.000000 26 H 7.224763 7.104128 5.351983 3.712892 2.451548 27 H 8.320570 7.768778 5.612671 3.847026 3.799232 28 H 5.841779 4.755875 2.554803 3.060863 2.422602 29 H 6.597540 5.323476 3.254862 3.475999 4.528435 30 H 7.385457 6.588784 4.575503 4.386460 2.300013 31 H 8.641916 8.062133 6.034399 5.105117 3.292664 32 H 9.869610 8.706692 6.905284 7.538625 5.474582 33 H 11.670079 10.795158 8.702636 8.172541 6.450860 34 H 7.686398 7.647500 5.874552 3.356865 4.065773 35 H 4.125726 4.573003 3.704870 2.467321 2.738027 26 27 28 29 30 26 H 0.000000 27 H 2.606648 0.000000 28 H 4.029080 3.686994 0.000000 29 H 5.600620 4.298799 2.325408 0.000000 30 H 3.007255 3.065991 2.300666 4.247116 0.000000 31 H 2.471428 2.458772 3.817700 5.395097 1.775019 32 H 6.289873 5.810993 4.685208 6.008271 3.444312 33 H 5.846537 4.931446 6.183799 7.237686 4.285628 34 H 2.300948 2.412714 4.869858 5.536113 4.602177 35 H 3.411226 5.031613 4.327157 5.635020 4.900593 31 32 33 34 35 31 H 0.000000 32 H 4.166615 0.000000 33 H 3.426327 3.499303 0.000000 34 H 4.016070 7.844597 6.998133 0.000000 35 H 5.456463 8.193032 8.843742 3.872380 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.155822 -1.988648 -0.750269 2 6 0 4.260463 -0.798682 -0.456628 3 8 0 4.719356 0.340011 -0.354772 4 7 0 2.931406 -1.073455 -0.308474 5 6 0 2.018292 -0.099601 0.293827 6 6 0 1.529398 0.983378 -0.692199 7 6 0 0.591302 1.938587 0.077618 8 6 0 -0.567468 1.160812 0.743608 9 8 0 -0.077908 0.061409 1.510796 10 6 0 0.784852 -0.832107 0.833881 11 8 0 1.207105 -1.800136 1.748120 12 6 0 -1.654765 0.751929 -0.253635 13 8 0 -2.701804 0.092035 0.488449 14 15 0 -4.003758 -0.492808 -0.228950 15 8 0 -4.955090 -1.148481 0.685535 16 8 0 -3.330006 -1.379112 -1.400303 17 8 0 -4.643542 0.736423 -1.080724 18 8 0 1.387076 2.589276 1.057143 19 8 0 2.549825 1.692880 -1.340890 20 1 0 5.737200 -2.226744 0.147551 21 1 0 5.861991 -1.712018 -1.536891 22 1 0 4.602731 -2.881263 -1.057782 23 1 0 2.679791 -2.045584 -0.181441 24 1 0 2.515472 0.389278 1.138503 25 1 0 0.932141 0.485528 -1.473842 26 1 0 0.186128 2.667536 -0.641740 27 1 0 -1.043200 1.807712 1.489943 28 1 0 0.239692 -1.310137 -0.002414 29 1 0 0.408196 -2.185209 2.145463 30 1 0 -1.286147 0.073774 -1.026947 31 1 0 -2.061542 1.644861 -0.742100 32 1 0 -3.999058 -1.849308 -1.924255 33 1 0 -5.436226 1.064162 -0.623730 34 1 0 0.859783 3.290741 1.468276 35 1 0 3.392116 1.524546 -0.869066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6782311 0.1556507 0.1449758 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1802.3403813224 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65555819 A.U. after 10 cycles Convg = 0.3627D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000309879 RMS 0.000039540 Step number 41 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.63D+00 RLast= 2.79D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00090 0.00118 0.00188 0.00231 0.00345 Eigenvalues --- 0.00402 0.00651 0.00917 0.01171 0.01319 Eigenvalues --- 0.01440 0.01705 0.01881 0.02785 0.02972 Eigenvalues --- 0.03115 0.03617 0.04010 0.04501 0.04581 Eigenvalues --- 0.04896 0.05034 0.05357 0.05589 0.05706 Eigenvalues --- 0.05885 0.06176 0.06491 0.06612 0.06964 Eigenvalues --- 0.07153 0.07297 0.07435 0.08022 0.09262 Eigenvalues --- 0.10707 0.11631 0.12827 0.13478 0.14084 Eigenvalues --- 0.14129 0.14743 0.14978 0.15332 0.15690 Eigenvalues --- 0.15914 0.15991 0.16042 0.16103 0.16252 Eigenvalues --- 0.16463 0.16984 0.17858 0.18770 0.19716 Eigenvalues --- 0.20196 0.20478 0.21902 0.22018 0.22270 Eigenvalues --- 0.24688 0.24974 0.25651 0.26227 0.26799 Eigenvalues --- 0.27435 0.27562 0.30621 0.34188 0.34214 Eigenvalues --- 0.34290 0.34301 0.34342 0.34404 0.34445 Eigenvalues --- 0.34607 0.34643 0.34705 0.37155 0.37911 Eigenvalues --- 0.38645 0.40405 0.40940 0.41445 0.43227 Eigenvalues --- 0.46078 0.50853 0.50961 0.51357 0.58078 Eigenvalues --- 0.60696 0.62308 0.70838 0.71405 0.76982 Eigenvalues --- 0.80018 0.93484 0.99175 1.018351000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.46688 -1.83827 0.54873 0.17747 -0.52064 DIIS coeff's: -0.21710 0.69341 -0.55189 0.37363 -0.20750 DIIS coeff's: 0.05039 0.02489 Cosine: 0.830 > 0.500 Length: 1.140 GDIIS step was calculated using 12 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.01239142 RMS(Int)= 0.00005589 Iteration 2 RMS(Cart)= 0.00010337 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86835 0.00003 0.00065 -0.00005 0.00060 2.86895 R2 2.07076 -0.00001 -0.00006 -0.00001 -0.00006 2.07069 R3 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R4 2.06771 -0.00000 -0.00003 0.00001 -0.00002 2.06769 R5 2.32796 0.00002 -0.00007 -0.00000 -0.00008 2.32788 R6 2.57990 0.00003 0.00008 -0.00001 0.00006 2.57997 R7 2.76762 0.00008 0.00023 0.00013 0.00036 2.76798 R8 1.91272 0.00002 0.00006 0.00002 0.00008 1.91280 R9 2.91784 0.00000 0.00013 -0.00011 0.00002 2.91786 R10 2.89665 -0.00000 0.00019 0.00014 0.00033 2.89697 R11 2.06981 -0.00001 -0.00002 0.00000 -0.00002 2.06979 R12 2.91843 -0.00001 -0.00001 -0.00013 -0.00014 2.91829 R13 2.64930 -0.00003 -0.00010 -0.00008 -0.00018 2.64913 R14 2.08345 0.00002 0.00016 0.00003 0.00020 2.08364 R15 2.92220 -0.00001 -0.00025 -0.00001 -0.00026 2.92194 R16 2.68323 0.00002 0.00006 0.00001 0.00007 2.68330 R17 2.08128 -0.00001 -0.00005 0.00000 -0.00005 2.08123 R18 2.69704 0.00001 0.00005 -0.00003 0.00002 2.69706 R19 2.89313 -0.00001 -0.00007 -0.00004 -0.00011 2.89302 R20 2.07166 0.00000 0.00005 -0.00004 0.00001 2.07167 R21 2.67311 -0.00001 -0.00010 -0.00005 -0.00015 2.67296 R22 2.63968 0.00001 -0.00001 0.00010 0.00009 2.63976 R23 2.09163 -0.00000 0.00009 -0.00005 0.00004 2.09167 R24 1.83646 -0.00001 -0.00006 0.00004 -0.00001 1.83645 R25 2.72700 0.00006 0.00028 0.00008 0.00037 2.72736 R26 2.06472 0.00001 -0.00002 -0.00002 -0.00004 2.06469 R27 2.07129 -0.00001 0.00002 -0.00005 -0.00003 2.07126 R28 3.01871 -0.00031 -0.00035 -0.00040 -0.00075 3.01796 R29 2.78453 0.00002 0.00008 0.00000 0.00008 2.78460 R30 3.05385 0.00026 0.00024 0.00035 0.00060 3.05445 R31 3.07384 0.00018 0.00028 0.00020 0.00049 3.07433 R32 1.83531 0.00005 0.00036 -0.00000 0.00036 1.83567 R33 1.83664 0.00001 0.00031 -0.00002 0.00029 1.83693 R34 1.83130 0.00000 0.00002 -0.00001 0.00001 1.83131 R35 1.85194 0.00003 0.00007 0.00005 0.00013 1.85207 A1 1.90160 -0.00002 -0.00008 -0.00025 -0.00032 1.90128 A2 1.89865 0.00000 -0.00004 -0.00001 -0.00004 1.89861 A3 1.97768 0.00000 -0.00030 0.00018 -0.00012 1.97756 A4 1.87755 0.00000 0.00006 -0.00000 0.00006 1.87760 A5 1.89779 0.00001 0.00023 0.00004 0.00027 1.89806 A6 1.90804 0.00000 0.00014 0.00002 0.00016 1.90820 A7 2.11872 -0.00003 -0.00009 -0.00001 -0.00009 2.11863 A8 2.02357 0.00001 -0.00032 0.00005 -0.00027 2.02330 A9 2.14088 0.00002 0.00040 -0.00005 0.00036 2.14124 A10 2.11502 0.00004 0.00098 -0.00007 0.00089 2.11591 A11 2.03636 -0.00001 -0.00001 -0.00020 -0.00024 2.03613 A12 2.01755 -0.00003 -0.00040 -0.00015 -0.00058 2.01697 A13 1.98359 0.00002 0.00042 -0.00015 0.00028 1.98387 A14 1.90586 -0.00001 -0.00119 0.00006 -0.00114 1.90472 A15 1.90809 -0.00000 0.00018 -0.00002 0.00016 1.90826 A16 1.88114 -0.00001 0.00007 0.00005 0.00011 1.88125 A17 1.89984 0.00000 0.00041 0.00008 0.00049 1.90033 A18 1.88268 0.00000 0.00009 -0.00000 0.00009 1.88277 A19 1.88371 0.00002 0.00033 -0.00013 0.00020 1.88390 A20 2.00422 0.00001 0.00034 0.00007 0.00041 2.00463 A21 1.88341 -0.00001 -0.00057 0.00006 -0.00050 1.88291 A22 1.93880 -0.00002 -0.00070 -0.00029 -0.00099 1.93781 A23 1.87930 -0.00000 -0.00001 0.00006 0.00005 1.87935 A24 1.87003 0.00001 0.00058 0.00024 0.00082 1.87085 A25 1.93774 -0.00001 0.00014 -0.00007 0.00008 1.93782 A26 1.86177 0.00002 0.00011 -0.00009 0.00002 1.86179 A27 1.88311 -0.00000 -0.00032 -0.00002 -0.00034 1.88276 A28 1.93195 -0.00000 -0.00008 0.00004 -0.00004 1.93191 A29 1.91614 0.00000 0.00015 0.00009 0.00024 1.91638 A30 1.93205 -0.00000 -0.00001 0.00004 0.00004 1.93209 A31 1.94112 0.00001 -0.00014 0.00012 -0.00002 1.94110 A32 1.96707 0.00002 0.00004 0.00013 0.00017 1.96724 A33 1.89821 -0.00000 0.00025 -0.00010 0.00015 1.89836 A34 1.96928 -0.00003 -0.00037 -0.00004 -0.00042 1.96887 A35 1.81054 0.00001 0.00012 -0.00003 0.00009 1.81063 A36 1.86801 -0.00000 0.00015 -0.00011 0.00004 1.86805 A37 2.02479 -0.00000 0.00015 0.00002 0.00016 2.02495 A38 1.93642 0.00001 0.00075 -0.00000 0.00075 1.93717 A39 1.89496 -0.00002 -0.00050 0.00020 -0.00029 1.89467 A40 1.91401 -0.00000 -0.00044 0.00008 -0.00036 1.91365 A41 1.88485 0.00001 -0.00003 -0.00012 -0.00015 1.88470 A42 1.91131 0.00000 0.00011 -0.00005 0.00005 1.91136 A43 1.92208 0.00001 0.00011 -0.00011 0.00001 1.92209 A44 1.86889 -0.00000 -0.00014 0.00027 0.00013 1.86902 A45 1.87807 -0.00001 -0.00009 -0.00013 -0.00022 1.87785 A46 1.96838 -0.00003 -0.00036 -0.00015 -0.00051 1.96786 A47 1.91376 0.00004 0.00067 0.00020 0.00088 1.91464 A48 1.90173 0.00002 0.00020 0.00025 0.00045 1.90218 A49 1.90968 -0.00002 -0.00050 -0.00023 -0.00073 1.90895 A50 1.89171 -0.00000 0.00006 0.00005 0.00010 1.89181 A51 2.12684 0.00010 0.00100 0.00035 0.00135 2.12820 A52 1.99369 0.00001 -0.00110 0.00019 -0.00091 1.99277 A53 1.75841 -0.00003 0.00056 -0.00049 0.00007 1.75848 A54 1.85362 0.00002 0.00103 0.00015 0.00118 1.85480 A55 2.06573 0.00001 0.00071 0.00005 0.00076 2.06649 A56 1.99031 -0.00003 0.00012 -0.00000 0.00012 1.99043 A57 1.77102 0.00001 -0.00122 0.00006 -0.00115 1.76987 A58 1.94911 0.00001 0.00008 -0.00001 0.00008 1.94918 A59 1.90647 -0.00002 0.00002 0.00004 0.00005 1.90652 A60 1.89593 0.00001 -0.00004 -0.00003 -0.00007 1.89586 A61 1.89218 -0.00002 0.00026 -0.00012 0.00013 1.89231 D1 1.27708 -0.00001 0.00088 -0.00131 -0.00043 1.27665 D2 -1.85904 -0.00001 0.00139 -0.00158 -0.00019 -1.85923 D3 -0.76502 -0.00000 0.00087 -0.00116 -0.00030 -0.76531 D4 2.38205 -0.00000 0.00138 -0.00144 -0.00006 2.38200 D5 -2.89104 -0.00001 0.00092 -0.00131 -0.00039 -2.89143 D6 0.25603 -0.00001 0.00143 -0.00158 -0.00015 0.25587 D7 2.87495 -0.00002 -0.00036 -0.00043 -0.00078 2.87417 D8 0.25059 0.00000 -0.00126 0.00051 -0.00075 0.24984 D9 -0.26109 -0.00002 0.00016 -0.00070 -0.00054 -0.26163 D10 -2.88545 0.00000 -0.00074 0.00023 -0.00051 -2.88596 D11 1.43005 0.00001 -0.00285 0.00040 -0.00246 1.42759 D12 -2.75236 0.00000 -0.00334 0.00040 -0.00294 -2.75531 D13 -0.69631 -0.00000 -0.00381 0.00042 -0.00340 -0.69972 D14 -2.22355 -0.00001 -0.00186 -0.00054 -0.00240 -2.22595 D15 -0.12278 -0.00002 -0.00235 -0.00054 -0.00288 -0.12567 D16 1.93327 -0.00002 -0.00283 -0.00052 -0.00334 1.92992 D17 -3.13393 -0.00001 -0.00231 0.00025 -0.00205 -3.13598 D18 -0.96105 -0.00002 -0.00272 -0.00018 -0.00290 -0.96395 D19 1.12291 -0.00001 -0.00217 0.00022 -0.00196 1.12096 D20 1.03461 0.00000 -0.00111 0.00024 -0.00087 1.03373 D21 -3.07570 -0.00001 -0.00153 -0.00019 -0.00172 -3.07742 D22 -0.99174 -0.00000 -0.00098 0.00020 -0.00078 -0.99252 D23 -1.00298 0.00000 -0.00148 0.00018 -0.00130 -1.00428 D24 1.16990 -0.00001 -0.00190 -0.00025 -0.00215 1.16775 D25 -3.02933 0.00000 -0.00135 0.00014 -0.00120 -3.03053 D26 3.06715 -0.00001 0.00162 0.00015 0.00177 3.06892 D27 0.99844 -0.00001 0.00152 0.00017 0.00169 1.00013 D28 -1.10241 -0.00000 0.00195 0.00013 0.00208 -1.10032 D29 -1.05354 0.00000 0.00145 0.00003 0.00147 -1.05207 D30 -3.12225 0.00000 0.00135 0.00005 0.00140 -3.12086 D31 1.06009 0.00001 0.00178 0.00001 0.00179 1.06187 D32 0.99519 0.00000 0.00202 0.00014 0.00216 0.99735 D33 -1.07352 0.00000 0.00192 0.00016 0.00208 -1.07144 D34 3.10882 0.00001 0.00235 0.00012 0.00247 3.11129 D35 -0.97145 -0.00000 -0.00008 -0.00025 -0.00033 -0.97178 D36 1.13484 -0.00000 -0.00003 -0.00029 -0.00033 1.13452 D37 -3.07186 0.00000 -0.00015 -0.00030 -0.00045 -3.07231 D38 3.10015 -0.00000 -0.00028 -0.00004 -0.00031 3.09983 D39 -1.07675 -0.00000 -0.00023 -0.00009 -0.00031 -1.07706 D40 0.99974 -0.00000 -0.00034 -0.00009 -0.00043 0.99930 D41 1.05758 -0.00001 -0.00059 -0.00021 -0.00079 1.05679 D42 -3.11931 -0.00001 -0.00053 -0.00025 -0.00079 -3.12009 D43 -1.04283 -0.00000 -0.00065 -0.00026 -0.00091 -1.04374 D44 -0.25727 0.00001 0.00668 0.00160 0.00827 -0.24900 D45 1.88629 0.00002 0.00682 0.00125 0.00806 1.89435 D46 -2.34867 0.00001 0.00676 0.00130 0.00807 -2.34061 D47 0.89145 -0.00000 0.00040 0.00009 0.00049 0.89194 D48 -1.34002 0.00002 0.00099 -0.00006 0.00093 -1.33909 D49 2.87471 0.00001 0.00062 0.00006 0.00067 2.87538 D50 -1.17286 -0.00002 0.00023 0.00021 0.00044 -1.17241 D51 2.87886 0.00000 0.00082 0.00006 0.00088 2.87975 D52 0.81041 -0.00000 0.00044 0.00018 0.00062 0.81103 D53 2.97216 -0.00001 0.00019 0.00007 0.00026 2.97242 D54 0.74069 0.00001 0.00078 -0.00008 0.00071 0.74140 D55 -1.32777 -0.00000 0.00040 0.00004 0.00044 -1.32732 D56 2.99510 -0.00000 -0.00043 -0.00060 -0.00103 2.99407 D57 -1.17808 -0.00001 -0.00024 -0.00071 -0.00095 -1.17903 D58 0.95079 -0.00000 -0.00011 -0.00054 -0.00066 0.95013 D59 -0.92507 0.00000 0.00015 0.00022 0.00038 -0.92470 D60 1.30520 0.00001 -0.00022 0.00047 0.00025 1.30545 D61 -2.96267 -0.00000 -0.00014 0.00030 0.00016 -2.96252 D62 -3.09737 0.00001 0.00077 0.00192 0.00269 -3.09468 D63 1.08796 0.00001 0.00080 0.00178 0.00259 1.09055 D64 -1.02177 -0.00000 0.00050 0.00168 0.00218 -1.01959 D65 0.96923 0.00000 0.00124 0.00168 0.00292 0.97216 D66 -1.12861 0.00001 0.00127 0.00155 0.00282 -1.12579 D67 3.04484 -0.00000 0.00097 0.00144 0.00241 3.04725 D68 -1.01134 0.00001 0.00120 0.00181 0.00301 -1.00833 D69 -3.10918 0.00001 0.00123 0.00167 0.00291 -3.10628 D70 1.06427 0.00000 0.00093 0.00157 0.00250 1.06677 D71 1.02137 0.00000 -0.00085 -0.00037 -0.00122 1.02015 D72 3.09618 -0.00001 -0.00104 -0.00019 -0.00123 3.09495 D73 -1.09385 -0.00000 -0.00086 -0.00042 -0.00128 -1.09514 D74 3.03924 0.00001 0.00005 0.00054 0.00059 3.03983 D75 0.93824 0.00001 -0.00055 0.00050 -0.00006 0.93818 D76 -1.14811 -0.00000 -0.00073 0.00070 -0.00004 -1.14815 D77 -3.12818 0.00007 0.01247 0.00652 0.01898 -3.10920 D78 -0.98868 0.00004 0.01209 0.00641 0.01850 -0.97018 D79 1.07679 0.00004 0.01199 0.00648 0.01846 1.09525 D80 3.12751 0.00010 -0.00122 0.00023 -0.00098 3.12653 D81 0.89357 0.00011 -0.00184 0.00041 -0.00144 0.89213 D82 -0.94645 0.00010 -0.00102 0.00047 -0.00055 -0.94700 D83 3.09774 0.00001 0.00711 0.00150 0.00861 3.10635 D84 0.91170 0.00002 0.00765 0.00162 0.00927 0.92097 D85 -1.28007 0.00003 0.00802 0.00153 0.00956 -1.27052 D86 -1.83662 -0.00003 0.00746 -0.00145 0.00600 -1.83061 D87 0.37464 -0.00001 0.00691 -0.00110 0.00581 0.38045 D88 2.61568 -0.00001 0.00698 -0.00099 0.00600 2.62168 Item Value Threshold Converged? Maximum Force 0.000310 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.072196 0.010000 NO RMS Displacement 0.012424 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518181 0.000000 3 O 2.402182 1.231860 0.000000 4 N 2.445662 1.365259 2.279866 0.000000 5 C 3.808866 2.466423 2.814035 1.464752 0.000000 6 C 4.689645 3.269480 3.271250 2.519011 1.544064 7 C 6.079439 4.610030 4.450251 3.834127 2.497577 8 C 6.701703 5.347896 5.464580 4.282447 2.911938 9 O 6.059432 4.842466 5.158873 3.695093 2.429901 10 C 4.790377 3.707970 4.275855 2.442857 1.533011 11 O 4.676423 3.898061 4.621966 2.780078 2.380015 12 C 7.355972 6.117006 6.388037 4.934697 3.809664 13 O 8.222561 7.083415 7.475374 5.808122 4.729721 14 P 9.279414 8.260554 8.755316 6.946566 6.049064 15 O 10.234190 9.283142 9.837300 7.939022 7.056061 16 O 8.497288 7.641035 8.272652 6.332685 5.730762 17 O 10.158865 9.045061 9.393901 7.813236 6.849052 18 O 6.202251 4.696500 4.266789 4.204116 2.865505 19 O 4.552000 3.150225 2.739227 2.979433 2.483764 20 H 1.095763 2.141311 2.806259 3.067589 4.287032 21 H 1.092692 2.137076 2.629655 3.241235 4.553442 22 H 1.094173 2.194656 3.299287 2.573389 4.030352 23 H 2.540762 2.031917 3.143504 1.012208 2.109415 24 H 4.025556 2.648143 2.667132 2.099406 1.095285 25 H 4.946643 3.707405 3.948781 2.789388 2.155339 26 H 6.811683 5.352755 5.104603 4.652243 3.447984 27 H 7.607999 6.224024 6.230689 5.228428 3.800875 28 H 5.015660 4.076477 4.786113 2.717163 2.171667 29 H 5.563657 4.851761 5.589564 3.690363 3.220439 30 H 6.765380 5.640153 6.046430 4.426120 3.561318 31 H 8.077117 6.781127 6.914614 5.698793 4.555395 32 H 9.188449 8.418911 9.095631 7.123107 6.621313 33 H 11.009616 9.866436 10.181900 8.631737 7.598110 34 H 7.162355 5.659742 5.195083 5.148477 3.770690 35 H 3.932074 2.512410 1.849052 2.696248 2.423812 6 7 8 9 10 6 C 0.000000 7 C 1.544290 0.000000 8 C 2.547414 1.546222 0.000000 9 O 2.878818 2.454596 1.427222 0.000000 10 C 2.486057 2.878421 2.410179 1.414468 0.000000 11 O 3.715834 4.140428 3.595137 2.274258 1.396903 12 C 3.222017 2.561759 1.530918 2.464676 3.105209 13 O 4.483153 3.797672 2.400490 2.817097 3.625787 14 P 5.740921 5.208395 3.935322 4.323114 4.906227 15 O 6.959889 6.375617 4.956704 5.085916 5.742359 16 O 5.436943 5.340104 4.314381 4.575241 4.685891 17 O 6.188472 5.504591 4.495955 5.296373 5.959746 18 O 2.378929 1.419940 2.440996 2.956303 3.480373 19 O 1.401857 2.429749 3.786824 4.206879 3.771371 20 H 5.358500 6.621580 7.182763 6.397648 5.190756 21 H 5.172865 6.613623 7.402780 6.908660 5.671459 22 H 4.952086 6.373357 6.804418 6.095012 4.725936 23 H 3.280941 4.505826 4.655395 3.859739 2.467078 24 H 2.162947 2.689781 3.204269 2.642310 2.140214 25 H 1.102617 2.152857 2.760421 3.179140 2.661670 26 H 2.154492 1.101342 2.181161 3.390442 3.844999 27 H 3.472721 2.164111 1.096278 1.995521 3.277370 28 H 2.721028 3.269449 2.705090 2.066824 1.106865 29 H 4.399071 4.616584 3.756993 2.384531 1.921841 30 H 2.977595 2.868221 2.197986 2.808619 2.925799 31 H 3.649934 2.791928 2.162494 3.394007 4.088631 32 H 6.317607 6.273231 5.279675 5.531471 5.585353 33 H 6.964504 6.139252 5.067239 5.859681 6.661551 34 H 3.230980 1.958136 2.664636 3.363117 4.171736 35 H 1.947840 2.987988 4.292782 4.456534 3.905170 11 12 13 14 15 11 O 0.000000 12 C 4.325658 0.000000 13 O 4.524740 1.443259 0.000000 14 P 5.712157 2.659334 1.597035 0.000000 15 O 6.277069 3.922393 2.578667 1.473548 0.000000 16 O 5.504716 2.943890 2.475146 1.616344 2.655115 17 O 6.968883 3.104228 2.579382 1.626864 2.602200 18 O 4.445411 3.787782 4.824358 6.342795 7.369659 19 O 4.852661 4.442729 5.787102 6.993954 8.273596 20 H 4.824323 7.978393 8.760050 9.886569 10.748702 21 H 5.697863 8.011029 8.982517 10.009855 11.044196 22 H 4.533556 7.277030 8.035406 8.950490 9.853015 23 H 2.437986 5.157564 5.829719 6.845543 7.723630 24 H 2.621389 4.412402 5.268641 6.713582 7.635532 25 H 3.960270 2.871666 4.149366 5.177540 6.476088 26 H 5.168264 2.685487 4.030985 5.269014 6.540711 27 H 4.259750 2.128070 2.586392 4.128234 4.968608 28 H 2.059274 2.811876 3.298531 4.314615 5.234046 29 H 0.971805 4.317820 4.199214 5.275471 5.643748 30 H 4.172851 1.092586 2.074327 2.882681 4.225944 31 H 5.362173 1.096065 2.081811 2.941804 4.272533 32 H 6.335489 3.879139 3.357784 2.171691 2.870620 33 H 7.610395 3.812289 3.106394 2.152580 2.617128 34 H 5.109189 3.967099 4.885824 6.396138 7.358324 35 H 4.761340 5.142907 6.407027 7.688468 8.897901 16 17 18 19 20 16 O 0.000000 17 O 2.509841 0.000000 18 O 6.629273 6.676752 0.000000 19 O 6.625103 7.260417 2.810863 0.000000 20 H 9.201961 10.850638 6.555412 5.267601 0.000000 21 H 9.164711 10.777400 6.732061 4.757997 1.765755 22 H 8.041950 9.905374 6.690768 5.025981 1.780094 23 H 6.132818 7.867987 4.968531 3.919193 3.080147 24 H 6.592142 7.505733 2.474925 2.801239 4.267304 25 H 4.640983 5.586378 3.322562 2.023536 5.749301 26 H 5.418841 5.233400 2.082012 2.648973 7.442535 27 H 4.869227 4.571808 2.589518 4.574855 8.005262 28 H 3.803683 5.389947 4.200643 4.019409 5.573384 29 H 5.179921 6.660866 4.992380 5.637802 5.691856 30 H 2.528738 3.411837 4.221400 4.175845 7.479695 31 H 3.358643 2.770772 4.003508 4.647755 8.749832 32 H 0.971396 2.789675 7.582274 7.455858 9.919229 33 H 3.318885 0.972062 7.206077 8.040803 11.663142 34 H 6.896593 6.603275 0.969088 3.645559 7.484315 35 H 7.327151 8.077084 2.982085 0.980071 4.536810 21 22 23 24 25 21 H 0.000000 22 H 1.784027 0.000000 23 H 3.474379 2.271649 0.000000 24 H 4.774571 4.458474 2.773406 0.000000 25 H 5.395730 4.997332 3.336760 3.056351 0.000000 26 H 7.225929 7.104646 5.352149 3.713769 2.451615 27 H 8.322574 7.768321 5.611839 3.849448 3.798930 28 H 5.838067 4.751486 2.552168 3.060889 2.423464 29 H 6.596524 5.320181 3.252522 3.475516 4.528990 30 H 7.380454 6.583548 4.572097 4.386012 2.299769 31 H 8.637927 8.057854 6.031744 5.105956 3.289855 32 H 9.827302 8.659606 6.864475 7.514810 5.458983 33 H 11.653708 10.775162 8.688600 8.177533 6.441539 34 H 7.691475 7.649481 5.874541 3.358439 4.065811 35 H 4.126053 4.572832 3.703884 2.468209 2.736576 26 27 28 29 30 26 H 0.000000 27 H 2.606649 0.000000 28 H 4.030291 3.687541 0.000000 29 H 5.600764 4.298820 2.325574 0.000000 30 H 3.009561 3.065686 2.299017 4.245389 0.000000 31 H 2.471505 2.460460 3.817418 5.395842 1.775055 32 H 6.293288 5.809113 4.652628 5.971799 3.435126 33 H 5.856163 4.950644 6.173159 7.235124 4.274070 34 H 2.300730 2.413420 4.870398 5.535216 4.603076 35 H 3.413225 5.034750 4.326280 5.634616 4.900058 31 32 33 34 35 31 H 0.000000 32 H 4.178671 0.000000 33 H 3.431715 3.497707 0.000000 34 H 4.017730 7.843098 7.019897 0.000000 35 H 5.455928 8.174755 8.844267 3.877079 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.143603 -2.004017 -0.744323 2 6 0 4.253649 -0.808207 -0.456410 3 8 0 4.717488 0.329209 -0.363583 4 7 0 2.923968 -1.076979 -0.302638 5 6 0 2.015253 -0.096637 0.296249 6 6 0 1.529514 0.984056 -0.693849 7 6 0 0.593721 1.944642 0.071920 8 6 0 -0.567616 1.172735 0.739945 9 8 0 -0.081661 0.075079 1.511932 10 6 0 0.779608 -0.823262 0.839684 11 8 0 1.199472 -1.787705 1.758870 12 6 0 -1.654959 0.762186 -0.256471 13 8 0 -2.705983 0.111388 0.488383 14 15 0 -3.997829 -0.495671 -0.227950 15 8 0 -4.952198 -1.138565 0.692491 16 8 0 -3.308647 -1.400660 -1.376248 17 8 0 -4.638854 0.711074 -1.110866 18 8 0 1.390742 2.596596 1.049643 19 8 0 2.551547 1.689498 -1.344236 20 1 0 5.726561 -2.237776 0.153570 21 1 0 5.848564 -1.735683 -1.534894 22 1 0 4.585968 -2.896502 -1.043869 23 1 0 2.669254 -2.047434 -0.168838 24 1 0 2.514735 0.393431 1.138865 25 1 0 0.931123 0.484435 -1.473638 26 1 0 0.191375 2.672057 -0.650533 27 1 0 -1.042460 1.823834 1.483193 28 1 0 0.233910 -1.304268 0.005420 29 1 0 0.399669 -2.169296 2.157755 30 1 0 -1.287427 0.077716 -1.024693 31 1 0 -2.058096 1.653210 -0.751361 32 1 0 -3.970847 -1.879497 -1.901431 33 1 0 -5.434649 1.046539 -0.664683 34 1 0 0.865436 3.301621 1.457226 35 1 0 3.394665 1.515231 -0.875916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6759616 0.1560280 0.1452560 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1802.7032881420 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65556095 A.U. after 10 cycles Convg = 0.7017D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000140045 RMS 0.000031456 Step number 42 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 4.26D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00079 0.00116 0.00180 0.00230 0.00350 Eigenvalues --- 0.00404 0.00647 0.00911 0.01134 0.01299 Eigenvalues --- 0.01440 0.01675 0.01919 0.02524 0.02855 Eigenvalues --- 0.03011 0.03149 0.04026 0.04521 0.04582 Eigenvalues --- 0.04891 0.05050 0.05357 0.05610 0.05705 Eigenvalues --- 0.05888 0.06178 0.06497 0.06621 0.06968 Eigenvalues --- 0.07227 0.07325 0.07441 0.08023 0.09278 Eigenvalues --- 0.10741 0.11646 0.12840 0.13615 0.14001 Eigenvalues --- 0.14159 0.14776 0.15011 0.15343 0.15729 Eigenvalues --- 0.15987 0.16015 0.16057 0.16117 0.16260 Eigenvalues --- 0.16469 0.17023 0.17867 0.18756 0.19707 Eigenvalues --- 0.20197 0.20496 0.21927 0.22082 0.22668 Eigenvalues --- 0.24763 0.24956 0.25653 0.26281 0.26807 Eigenvalues --- 0.27446 0.27584 0.30303 0.34187 0.34218 Eigenvalues --- 0.34298 0.34300 0.34342 0.34417 0.34453 Eigenvalues --- 0.34609 0.34656 0.34722 0.37667 0.38590 Eigenvalues --- 0.38749 0.40534 0.41205 0.41446 0.43290 Eigenvalues --- 0.47087 0.50875 0.50963 0.51365 0.58583 Eigenvalues --- 0.61056 0.62312 0.68907 0.71770 0.76995 Eigenvalues --- 0.80807 0.93489 0.99268 1.021201000.00000 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 Cosine: 0.368 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.22463 -1.60760 -0.27230 0.60250 0.44544 DIIS coeff's: -0.07701 -0.16962 0.19398 -0.44184 0.21950 DIIS coeff's: -0.14051 0.08597 -0.06314 Cosine: 0.799 > 0.500 Length: 1.477 GDIIS step was calculated using 13 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.01006289 RMS(Int)= 0.00004274 Iteration 2 RMS(Cart)= 0.00007627 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86895 -0.00011 0.00022 -0.00013 0.00010 2.86904 R2 2.07069 0.00001 -0.00002 0.00002 -0.00000 2.07069 R3 2.06489 -0.00000 -0.00001 0.00002 0.00000 2.06489 R4 2.06769 0.00000 0.00001 -0.00003 -0.00002 2.06767 R5 2.32788 0.00006 0.00000 -0.00001 -0.00000 2.32788 R6 2.57997 -0.00006 0.00000 0.00006 0.00007 2.58003 R7 2.76798 0.00005 0.00042 -0.00015 0.00027 2.76825 R8 1.91280 -0.00001 0.00009 -0.00003 0.00006 1.91285 R9 2.91786 0.00002 -0.00012 -0.00004 -0.00016 2.91770 R10 2.89697 -0.00004 0.00005 -0.00014 -0.00009 2.89688 R11 2.06979 0.00000 -0.00008 0.00008 -0.00001 2.06978 R12 2.91829 0.00002 0.00002 -0.00002 0.00001 2.91829 R13 2.64913 0.00003 -0.00011 0.00010 -0.00001 2.64912 R14 2.08364 0.00000 0.00005 -0.00001 0.00004 2.08368 R15 2.92194 -0.00001 -0.00009 -0.00005 -0.00014 2.92180 R16 2.68330 -0.00001 0.00008 -0.00009 -0.00001 2.68329 R17 2.08123 -0.00000 -0.00003 0.00001 -0.00002 2.08121 R18 2.69706 -0.00000 -0.00008 0.00008 -0.00001 2.69705 R19 2.89302 -0.00000 -0.00007 0.00000 -0.00006 2.89295 R20 2.07167 0.00000 0.00003 -0.00002 0.00001 2.07167 R21 2.67296 0.00001 0.00002 0.00004 0.00006 2.67302 R22 2.63976 0.00000 -0.00005 0.00001 -0.00004 2.63973 R23 2.09167 -0.00002 -0.00001 -0.00001 -0.00002 2.09165 R24 1.83645 -0.00000 -0.00002 -0.00000 -0.00002 1.83642 R25 2.72736 -0.00005 0.00023 -0.00005 0.00018 2.72755 R26 2.06469 0.00000 0.00002 -0.00003 -0.00001 2.06468 R27 2.07126 -0.00001 -0.00007 -0.00000 -0.00007 2.07119 R28 3.01796 -0.00013 -0.00071 -0.00032 -0.00103 3.01693 R29 2.78460 -0.00006 0.00011 -0.00008 0.00003 2.78463 R30 3.05445 0.00008 0.00063 0.00011 0.00075 3.05519 R31 3.07433 0.00006 0.00039 0.00010 0.00049 3.07482 R32 1.83567 -0.00014 0.00024 -0.00015 0.00009 1.83576 R33 1.83693 -0.00012 0.00018 -0.00010 0.00007 1.83701 R34 1.83131 -0.00000 0.00003 -0.00003 -0.00000 1.83131 R35 1.85207 0.00002 0.00009 -0.00005 0.00004 1.85211 A1 1.90128 0.00000 -0.00055 0.00026 -0.00030 1.90098 A2 1.89861 0.00000 0.00008 -0.00004 0.00005 1.89866 A3 1.97756 0.00002 0.00014 -0.00001 0.00014 1.97770 A4 1.87760 -0.00001 -0.00003 -0.00004 -0.00006 1.87754 A5 1.89806 -0.00001 0.00013 -0.00003 0.00010 1.89816 A6 1.90820 -0.00001 0.00022 -0.00015 0.00007 1.90826 A7 2.11863 -0.00002 -0.00007 -0.00000 -0.00007 2.11856 A8 2.02330 0.00004 0.00007 0.00003 0.00010 2.02340 A9 2.14124 -0.00001 -0.00001 -0.00002 -0.00003 2.14121 A10 2.11591 0.00002 -0.00013 -0.00014 -0.00029 2.11562 A11 2.03613 -0.00003 -0.00019 -0.00001 -0.00023 2.03590 A12 2.01697 -0.00000 -0.00013 -0.00008 -0.00023 2.01675 A13 1.98387 0.00002 -0.00005 -0.00007 -0.00012 1.98374 A14 1.90472 -0.00002 -0.00007 -0.00009 -0.00016 1.90457 A15 1.90826 0.00000 -0.00042 0.00037 -0.00005 1.90821 A16 1.88125 0.00000 0.00031 -0.00013 0.00018 1.88143 A17 1.90033 -0.00000 0.00021 -0.00012 0.00009 1.90042 A18 1.88277 0.00000 0.00004 0.00003 0.00007 1.88284 A19 1.88390 -0.00001 0.00013 -0.00007 0.00006 1.88396 A20 2.00463 0.00002 -0.00011 0.00005 -0.00006 2.00457 A21 1.88291 -0.00000 -0.00010 -0.00001 -0.00011 1.88280 A22 1.93781 0.00000 0.00003 0.00003 0.00006 1.93787 A23 1.87935 -0.00000 0.00011 -0.00010 0.00000 1.87935 A24 1.87085 -0.00001 -0.00003 0.00008 0.00005 1.87089 A25 1.93782 0.00000 -0.00002 -0.00002 -0.00004 1.93778 A26 1.86179 0.00002 0.00010 -0.00008 0.00002 1.86181 A27 1.88276 0.00000 -0.00018 0.00018 0.00000 1.88277 A28 1.93191 -0.00002 0.00002 -0.00009 -0.00007 1.93184 A29 1.91638 -0.00001 0.00009 -0.00002 0.00007 1.91645 A30 1.93209 0.00000 -0.00002 0.00003 0.00001 1.93210 A31 1.94110 -0.00001 0.00008 0.00003 0.00011 1.94121 A32 1.96724 0.00003 -0.00004 0.00013 0.00009 1.96733 A33 1.89836 -0.00001 0.00025 -0.00023 0.00002 1.89838 A34 1.96887 -0.00002 -0.00035 0.00002 -0.00033 1.96854 A35 1.81063 0.00001 0.00000 0.00006 0.00006 1.81069 A36 1.86805 -0.00000 0.00009 -0.00004 0.00005 1.86811 A37 2.02495 0.00001 0.00018 0.00006 0.00024 2.02519 A38 1.93717 -0.00000 0.00014 -0.00007 0.00006 1.93723 A39 1.89467 -0.00003 -0.00019 -0.00008 -0.00027 1.89440 A40 1.91365 0.00001 -0.00005 0.00009 0.00004 1.91369 A41 1.88470 0.00002 -0.00002 0.00012 0.00010 1.88480 A42 1.91136 0.00000 0.00002 0.00003 0.00006 1.91142 A43 1.92209 -0.00000 0.00010 -0.00009 0.00001 1.92209 A44 1.86902 -0.00002 0.00010 -0.00013 -0.00002 1.86899 A45 1.87785 -0.00002 -0.00021 -0.00003 -0.00025 1.87760 A46 1.96786 -0.00000 -0.00039 0.00007 -0.00031 1.96755 A47 1.91464 0.00001 0.00073 -0.00005 0.00068 1.91531 A48 1.90218 0.00001 0.00011 0.00025 0.00036 1.90254 A49 1.90895 -0.00001 -0.00040 -0.00023 -0.00063 1.90832 A50 1.89181 -0.00000 0.00015 -0.00002 0.00012 1.89193 A51 2.12820 -0.00001 0.00086 0.00011 0.00098 2.12917 A52 1.99277 0.00008 0.00007 0.00003 0.00010 1.99288 A53 1.75848 -0.00004 -0.00026 -0.00019 -0.00045 1.75803 A54 1.85480 -0.00003 0.00051 0.00003 0.00054 1.85534 A55 2.06649 -0.00004 0.00011 0.00013 0.00024 2.06673 A56 1.99043 -0.00003 -0.00025 -0.00009 -0.00034 1.99009 A57 1.76987 0.00005 -0.00016 0.00008 -0.00008 1.76979 A58 1.94918 -0.00001 0.00018 -0.00009 0.00010 1.94928 A59 1.90652 -0.00002 -0.00052 0.00032 -0.00020 1.90632 A60 1.89586 0.00001 0.00021 -0.00030 -0.00009 1.89577 A61 1.89231 0.00005 0.00022 -0.00017 0.00005 1.89237 D1 1.27665 -0.00001 -0.00121 -0.00069 -0.00190 1.27474 D2 -1.85923 -0.00001 -0.00071 -0.00128 -0.00198 -1.86122 D3 -0.76531 -0.00001 -0.00092 -0.00077 -0.00168 -0.76700 D4 2.38200 -0.00000 -0.00041 -0.00136 -0.00177 2.38023 D5 -2.89143 -0.00001 -0.00135 -0.00054 -0.00190 -2.89333 D6 0.25587 -0.00001 -0.00085 -0.00113 -0.00198 0.25389 D7 2.87417 -0.00001 -0.00204 0.00081 -0.00123 2.87294 D8 0.24984 0.00003 -0.00093 0.00131 0.00038 0.25022 D9 -0.26163 -0.00001 -0.00153 0.00021 -0.00132 -0.26294 D10 -2.88596 0.00003 -0.00041 0.00071 0.00030 -2.88566 D11 1.42759 0.00004 0.00130 -0.00002 0.00128 1.42887 D12 -2.75531 0.00004 0.00161 -0.00029 0.00131 -2.75399 D13 -0.69972 0.00003 0.00138 -0.00009 0.00128 -0.69844 D14 -2.22595 -0.00000 0.00018 -0.00050 -0.00032 -2.22627 D15 -0.12567 -0.00000 0.00049 -0.00077 -0.00028 -0.12595 D16 1.92992 -0.00001 0.00025 -0.00057 -0.00032 1.92961 D17 -3.13598 -0.00002 -0.00036 0.00016 -0.00020 -3.13617 D18 -0.96395 -0.00001 -0.00030 0.00019 -0.00011 -0.96406 D19 1.12096 -0.00001 -0.00049 0.00032 -0.00017 1.12079 D20 1.03373 -0.00000 -0.00046 0.00041 -0.00005 1.03369 D21 -3.07742 0.00001 -0.00040 0.00044 0.00004 -3.07738 D22 -0.99252 0.00001 -0.00059 0.00057 -0.00002 -0.99254 D23 -1.00428 -0.00000 -0.00078 0.00050 -0.00028 -1.00455 D24 1.16775 0.00001 -0.00072 0.00053 -0.00019 1.16756 D25 -3.03053 0.00000 -0.00092 0.00066 -0.00025 -3.03078 D26 3.06892 -0.00002 0.00067 -0.00008 0.00059 3.06951 D27 1.00013 -0.00002 0.00074 -0.00013 0.00060 1.00073 D28 -1.10032 -0.00001 0.00076 -0.00003 0.00073 -1.09959 D29 -1.05207 -0.00001 0.00076 -0.00030 0.00046 -1.05161 D30 -3.12086 -0.00001 0.00082 -0.00035 0.00047 -3.12039 D31 1.06187 0.00000 0.00085 -0.00025 0.00060 1.06247 D32 0.99735 -0.00001 0.00119 -0.00049 0.00070 0.99805 D33 -1.07144 -0.00001 0.00125 -0.00054 0.00071 -1.07073 D34 3.11129 0.00000 0.00128 -0.00044 0.00084 3.11213 D35 -0.97178 0.00000 0.00013 -0.00016 -0.00003 -0.97181 D36 1.13452 -0.00001 0.00021 -0.00033 -0.00012 1.13440 D37 -3.07231 0.00001 0.00014 -0.00024 -0.00010 -3.07241 D38 3.09983 -0.00002 0.00017 -0.00020 -0.00004 3.09979 D39 -1.07706 -0.00002 0.00024 -0.00037 -0.00013 -1.07719 D40 0.99930 -0.00001 0.00018 -0.00028 -0.00011 0.99920 D41 1.05679 -0.00000 0.00013 -0.00026 -0.00013 1.05666 D42 -3.12009 -0.00001 0.00021 -0.00043 -0.00022 -3.12032 D43 -1.04374 0.00001 0.00014 -0.00034 -0.00020 -1.04393 D44 -0.24900 0.00001 0.00039 -0.00076 -0.00036 -0.24936 D45 1.89435 0.00001 0.00050 -0.00078 -0.00028 1.89407 D46 -2.34061 0.00001 0.00063 -0.00084 -0.00022 -2.34082 D47 0.89194 0.00000 0.00007 -0.00020 -0.00013 0.89180 D48 -1.33909 0.00001 0.00051 -0.00036 0.00015 -1.33894 D49 2.87538 0.00000 0.00026 -0.00024 0.00002 2.87539 D50 -1.17241 -0.00001 -0.00007 -0.00002 -0.00009 -1.17250 D51 2.87975 -0.00001 0.00038 -0.00019 0.00019 2.87994 D52 0.81103 -0.00001 0.00012 -0.00007 0.00006 0.81108 D53 2.97242 0.00000 -0.00011 0.00001 -0.00011 2.97231 D54 0.74140 0.00001 0.00033 -0.00016 0.00017 0.74157 D55 -1.32732 0.00000 0.00008 -0.00004 0.00004 -1.32728 D56 2.99407 0.00000 -0.00029 -0.00019 -0.00048 2.99360 D57 -1.17903 0.00001 -0.00024 -0.00031 -0.00055 -1.17958 D58 0.95013 -0.00002 -0.00012 -0.00038 -0.00050 0.94963 D59 -0.92470 -0.00001 0.00011 0.00028 0.00040 -0.92430 D60 1.30545 0.00001 -0.00016 0.00050 0.00034 1.30579 D61 -2.96252 0.00000 -0.00022 0.00050 0.00029 -2.96223 D62 -3.09468 0.00001 -0.00027 0.00192 0.00164 -3.09304 D63 1.09055 0.00000 -0.00003 0.00158 0.00155 1.09210 D64 -1.01959 -0.00000 -0.00047 0.00159 0.00113 -1.01846 D65 0.97216 0.00001 -0.00005 0.00175 0.00169 0.97385 D66 -1.12579 0.00000 0.00019 0.00141 0.00160 -1.12419 D67 3.04725 -0.00000 -0.00025 0.00142 0.00118 3.04843 D68 -1.00833 0.00001 0.00007 0.00168 0.00175 -1.00657 D69 -3.10628 0.00000 0.00032 0.00135 0.00166 -3.10462 D70 1.06677 -0.00000 -0.00012 0.00136 0.00124 1.06801 D71 1.02015 0.00002 -0.00063 -0.00003 -0.00065 1.01949 D72 3.09495 -0.00001 -0.00079 -0.00010 -0.00089 3.09406 D73 -1.09514 0.00000 -0.00067 -0.00011 -0.00079 -1.09593 D74 3.03983 0.00000 0.00162 0.00011 0.00173 3.04156 D75 0.93818 0.00001 0.00157 0.00018 0.00175 0.93993 D76 -1.14815 0.00000 0.00150 0.00012 0.00162 -1.14653 D77 -3.10920 0.00004 0.00983 0.00517 0.01499 -3.09420 D78 -0.97018 0.00004 0.00929 0.00539 0.01468 -0.95550 D79 1.09525 0.00004 0.00930 0.00538 0.01467 1.10993 D80 3.12653 0.00010 0.00220 0.00099 0.00319 3.12971 D81 0.89213 0.00013 0.00221 0.00094 0.00315 0.89528 D82 -0.94700 0.00010 0.00232 0.00092 0.00324 -0.94376 D83 3.10635 0.00004 0.00546 0.00231 0.00777 3.11411 D84 0.92097 -0.00001 0.00550 0.00234 0.00785 0.92881 D85 -1.27052 0.00001 0.00587 0.00232 0.00819 -1.26232 D86 -1.83061 -0.00007 0.00011 -0.00092 -0.00081 -1.83142 D87 0.38045 -0.00001 0.00043 -0.00092 -0.00049 0.37996 D88 2.62168 -0.00004 0.00030 -0.00075 -0.00045 2.62123 Item Value Threshold Converged? Maximum Force 0.000140 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.058820 0.010000 NO RMS Displacement 0.010091 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518232 0.000000 3 O 2.402181 1.231860 0.000000 4 N 2.445814 1.365294 2.279876 0.000000 5 C 3.808868 2.466378 2.813938 1.464894 0.000000 6 C 4.690255 3.269857 3.271630 2.518955 1.543981 7 C 6.079818 4.610290 4.450541 3.834187 2.497567 8 C 6.701767 5.347922 5.464629 4.282451 2.911902 9 O 6.059147 4.842321 5.158787 3.695183 2.429942 10 C 4.789954 3.707625 4.275538 2.442799 1.532965 11 O 4.675204 3.897079 4.620889 2.779973 2.379731 12 C 7.356145 6.117009 6.388114 4.934418 3.809484 13 O 8.223968 7.084515 7.476226 5.809245 4.730573 14 P 9.268919 8.251745 8.748692 6.936811 6.041770 15 O 10.229269 9.278928 9.833934 7.934542 7.052456 16 O 8.471799 7.618861 8.254824 6.308512 5.710857 17 O 10.143861 9.033793 9.387041 7.800371 6.842372 18 O 6.202343 4.696641 4.266974 4.204290 2.865473 19 O 4.552855 3.150756 2.739859 2.979283 2.483640 20 H 1.095761 2.141136 2.805294 3.068316 4.287069 21 H 1.092694 2.137158 2.630168 3.240915 4.553374 22 H 1.094163 2.194789 3.299509 2.573474 4.030354 23 H 2.540788 2.031834 3.143422 1.012237 2.109422 24 H 4.024860 2.647581 2.666499 2.099490 1.095280 25 H 4.947473 3.707841 3.949240 2.789115 2.155196 26 H 6.812286 5.353116 5.105000 4.652219 3.447944 27 H 7.607953 6.224026 6.230730 5.228502 3.800869 28 H 5.015258 4.076126 4.785927 2.716728 2.171649 29 H 5.561767 4.850481 5.588525 3.689762 3.220269 30 H 6.765284 5.639905 6.046489 4.425237 3.560662 31 H 8.076904 6.780772 6.914455 5.698025 4.554984 32 H 9.157488 8.392351 9.073981 7.094944 6.599040 33 H 10.998988 9.859353 10.178899 8.623223 7.595642 34 H 7.162449 5.659893 5.195228 5.148727 3.770780 35 H 3.932934 2.513052 1.849759 2.696376 2.423784 6 7 8 9 10 6 C 0.000000 7 C 1.544294 0.000000 8 C 2.547318 1.546148 0.000000 9 O 2.878754 2.454621 1.427218 0.000000 10 C 2.486116 2.878572 2.410381 1.414500 0.000000 11 O 3.715668 4.140301 3.595277 2.274348 1.396883 12 C 3.221888 2.561745 1.530884 2.464375 3.105280 13 O 4.483666 3.797524 2.400324 2.817381 3.627146 14 P 5.737106 5.208531 3.934692 4.317138 4.897112 15 O 6.958163 6.375124 4.955682 5.082146 5.737957 16 O 5.427544 5.336988 4.308181 4.556223 4.660807 17 O 6.183937 5.509842 4.501980 5.296926 5.951918 18 O 2.378951 1.419936 2.440875 2.956327 3.480335 19 O 1.401854 2.429801 3.786762 4.206865 3.771360 20 H 5.358771 6.621518 7.182690 6.397494 5.190656 21 H 5.173414 6.614123 7.402863 6.908396 5.670918 22 H 4.953142 6.374028 6.804574 6.094457 4.725294 23 H 3.280908 4.505798 4.655261 3.859565 2.466793 24 H 2.162937 2.689988 3.204527 2.642720 2.140222 25 H 1.102637 2.152875 2.760277 3.178908 2.661690 26 H 2.154489 1.101330 2.181142 3.390468 3.845202 27 H 3.472659 2.164063 1.096281 1.995568 3.277524 28 H 2.721465 3.270085 2.705734 2.066885 1.106854 29 H 4.399088 4.617089 3.757857 2.385353 1.921799 30 H 2.977767 2.868659 2.197730 2.807310 2.924790 31 H 3.649385 2.792026 2.162931 3.394135 4.088613 32 H 6.305509 6.268802 5.273263 5.512856 5.559182 33 H 6.962098 6.146101 5.075647 5.865077 6.658683 34 H 3.230931 1.958072 2.664703 3.363459 4.171951 35 H 1.947887 2.987961 4.292695 4.456557 3.905162 11 12 13 14 15 11 O 0.000000 12 C 4.325916 0.000000 13 O 4.526558 1.443356 0.000000 14 P 5.701422 2.659652 1.596490 0.000000 15 O 6.271709 3.922583 2.578299 1.473562 0.000000 16 O 5.473746 2.945659 2.474572 1.616739 2.655662 17 O 6.960518 3.104015 2.579681 1.627124 2.602149 18 O 4.444873 3.787732 4.823898 6.343294 7.368765 19 O 4.852318 4.442647 5.787499 6.991305 8.272424 20 H 4.823626 7.978581 8.761601 9.876122 10.743751 21 H 5.696595 8.011039 8.983686 9.999724 11.039431 22 H 4.531801 7.277485 8.037113 8.938755 9.847650 23 H 2.437804 5.157188 5.830962 6.833580 7.718106 24 H 2.620790 4.412500 5.269457 6.707682 7.632188 25 H 3.960280 2.871453 4.150087 5.172793 6.474488 26 H 5.168236 2.685636 4.030660 5.272218 6.541813 27 H 4.259794 2.128084 2.585374 4.130888 4.968391 28 H 2.059252 2.812467 3.300691 4.303974 5.229808 29 H 0.971792 4.318420 4.201478 5.263929 5.637828 30 H 4.171907 1.092580 2.074667 2.877854 4.224413 31 H 5.362391 1.096028 2.081419 2.948097 4.275231 32 H 6.303085 3.879201 3.357391 2.172151 2.873898 33 H 7.608250 3.811859 3.106945 2.152701 2.616716 34 H 5.108988 3.967173 4.885135 6.399149 7.358453 35 H 4.760898 5.142824 6.407498 7.684768 8.896054 16 17 18 19 20 16 O 0.000000 17 O 2.510268 0.000000 18 O 6.623968 6.686724 0.000000 19 O 6.619013 7.256716 2.811025 0.000000 20 H 9.174827 10.837510 6.554827 5.267779 0.000000 21 H 9.141453 10.761658 6.732544 4.758932 1.765714 22 H 8.014374 9.887107 6.690941 5.027467 1.780148 23 H 6.103632 7.851648 4.968518 3.919145 3.081251 24 H 6.572959 7.504116 2.475101 2.801096 4.266382 25 H 4.632964 5.575953 3.322598 2.023582 5.749975 26 H 5.424183 5.241156 2.082007 2.648991 7.442587 27 H 4.866800 4.586934 2.589413 4.574850 8.004976 28 H 3.776833 5.375960 4.201006 4.019725 5.573423 29 H 5.146337 6.652639 4.992767 5.637656 5.690654 30 H 2.525039 3.399266 4.221597 4.176342 7.479608 31 H 3.372877 2.778176 4.003945 4.647202 8.749618 32 H 0.971444 2.786127 7.576331 7.446569 9.886998 33 H 3.319181 0.972102 7.219126 8.038532 11.655120 34 H 6.895148 6.618981 0.969086 3.645516 7.483726 35 H 7.317156 8.073568 2.982075 0.980092 4.536856 21 22 23 24 25 21 H 0.000000 22 H 1.784064 0.000000 23 H 3.473830 2.271307 0.000000 24 H 4.774114 4.457598 2.773283 0.000000 25 H 5.396286 4.998818 3.336583 3.056300 0.000000 26 H 7.226637 7.105755 5.352112 3.713905 2.451703 27 H 8.322669 7.768264 5.611725 3.849772 3.798821 28 H 5.837370 4.751015 2.551382 3.060909 2.423912 29 H 6.594564 5.317391 3.251389 3.475544 4.528854 30 H 7.380236 6.583749 4.570895 4.385589 2.300027 31 H 8.637507 8.057970 6.030878 5.106099 3.288852 32 H 9.798125 8.625895 6.830853 7.493797 5.447309 33 H 11.641750 10.761161 8.677080 8.180791 6.432495 34 H 7.691951 7.649656 5.874643 3.358824 4.065767 35 H 4.127128 4.574180 3.704073 2.467970 2.736715 26 27 28 29 30 26 H 0.000000 27 H 2.606638 0.000000 28 H 4.031079 3.688094 0.000000 29 H 5.601332 4.299869 2.324919 0.000000 30 H 3.010712 3.065523 2.298379 4.244196 0.000000 31 H 2.471643 2.461514 3.817629 5.396576 1.775100 32 H 6.297048 5.807408 4.624194 5.937283 3.428440 33 H 5.863373 4.968677 6.163568 7.233580 4.262511 34 H 2.300489 2.413558 4.870985 5.536122 4.603427 35 H 3.413140 5.034679 4.326536 5.634401 4.900362 31 32 33 34 35 31 H 0.000000 32 H 4.190490 0.000000 33 H 3.435011 3.494739 0.000000 34 H 4.018476 7.841711 7.038672 0.000000 35 H 5.455472 8.161594 8.843175 3.876900 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.136224 -2.012852 -0.738986 2 6 0 4.248978 -0.814168 -0.454415 3 8 0 4.715661 0.322245 -0.363589 4 7 0 2.918416 -1.079138 -0.301368 5 6 0 2.012213 -0.095398 0.296098 6 6 0 1.529067 0.984654 -0.695836 7 6 0 0.595599 1.948888 0.068190 8 6 0 -0.567548 1.180989 0.737514 9 8 0 -0.084406 0.083400 1.511351 10 6 0 0.775038 -0.818183 0.841041 11 8 0 1.193161 -1.781413 1.762259 12 6 0 -1.655794 0.771055 -0.258117 13 8 0 -2.709247 0.126133 0.488602 14 15 0 -3.993514 -0.496938 -0.226395 15 8 0 -4.952815 -1.126964 0.697830 16 8 0 -3.292350 -1.419304 -1.353983 17 8 0 -4.632311 0.692100 -1.135055 18 8 0 1.394130 2.600577 1.044852 19 8 0 2.552827 1.686366 -1.347533 20 1 0 5.719064 -2.244710 0.159474 21 1 0 5.841462 -1.748567 -1.530675 22 1 0 4.576631 -2.905167 -1.035335 23 1 0 2.661271 -2.048689 -0.165461 24 1 0 2.513166 0.394844 1.137732 25 1 0 0.929435 0.484985 -1.474669 26 1 0 0.195095 2.676021 -0.655552 27 1 0 -1.040872 1.834531 1.479592 28 1 0 0.228391 -1.299954 0.007854 29 1 0 0.392634 -2.161683 2.160921 30 1 0 -1.289897 0.083056 -1.023956 31 1 0 -2.056499 1.661495 -0.755942 32 1 0 -3.949179 -1.904061 -1.880566 33 1 0 -5.432870 1.031906 -0.700752 34 1 0 0.870602 3.307862 1.450799 35 1 0 3.395517 1.511119 -0.878766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6748781 0.1563262 0.1454625 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1803.0706130842 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65556398 A.U. after 10 cycles Convg = 0.3826D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000186838 RMS 0.000034720 Step number 43 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.77D+00 RLast= 3.08D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00060 0.00122 0.00177 0.00230 0.00358 Eigenvalues --- 0.00384 0.00637 0.00800 0.00982 0.01235 Eigenvalues --- 0.01395 0.01478 0.01773 0.01913 0.02836 Eigenvalues --- 0.02989 0.03125 0.04009 0.04521 0.04579 Eigenvalues --- 0.04902 0.05033 0.05354 0.05629 0.05691 Eigenvalues --- 0.05886 0.06177 0.06493 0.06650 0.06969 Eigenvalues --- 0.07202 0.07303 0.07435 0.08028 0.09268 Eigenvalues --- 0.10736 0.11675 0.12843 0.13493 0.13936 Eigenvalues --- 0.14143 0.14828 0.15002 0.15293 0.15669 Eigenvalues --- 0.15984 0.16019 0.16049 0.16118 0.16291 Eigenvalues --- 0.16473 0.17076 0.17882 0.18757 0.19774 Eigenvalues --- 0.20168 0.20492 0.21919 0.22073 0.23163 Eigenvalues --- 0.24552 0.24971 0.25668 0.26214 0.26800 Eigenvalues --- 0.27308 0.27578 0.28735 0.34189 0.34236 Eigenvalues --- 0.34293 0.34303 0.34342 0.34409 0.34460 Eigenvalues --- 0.34596 0.34649 0.34704 0.37749 0.38501 Eigenvalues --- 0.38757 0.40610 0.41158 0.41449 0.43250 Eigenvalues --- 0.47288 0.50854 0.50962 0.51400 0.59387 Eigenvalues --- 0.60730 0.62310 0.71308 0.76988 0.77744 Eigenvalues --- 0.87233 0.93688 0.99905 1.029101000.00000 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 Cosine: 0.364 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.66804 -1.22484 -1.46566 0.46983 0.59188 DIIS coeff's: 0.35025 -0.43681 -0.07770 0.56772 -0.63168 DIIS coeff's: 0.27226 -0.18897 0.18926 -0.08359 Cosine: 0.857 > 0.500 Length: 1.252 GDIIS step was calculated using 14 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.01875037 RMS(Int)= 0.00015950 Iteration 2 RMS(Cart)= 0.00025479 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86904 -0.00013 -0.00025 -0.00005 -0.00031 2.86873 R2 2.07069 0.00001 0.00003 -0.00004 -0.00001 2.07068 R3 2.06489 0.00000 0.00000 0.00005 0.00005 2.06494 R4 2.06767 0.00001 0.00001 -0.00001 0.00000 2.06767 R5 2.32788 0.00005 0.00012 -0.00001 0.00011 2.32798 R6 2.58003 -0.00008 -0.00018 0.00012 -0.00006 2.57997 R7 2.76825 -0.00003 0.00067 -0.00018 0.00049 2.76874 R8 1.91285 -0.00003 0.00012 -0.00006 0.00006 1.91291 R9 2.91770 0.00002 -0.00025 0.00017 -0.00008 2.91762 R10 2.89688 -0.00001 0.00004 0.00003 0.00007 2.89696 R11 2.06978 0.00000 -0.00009 0.00008 -0.00001 2.06977 R12 2.91829 0.00001 0.00000 -0.00011 -0.00010 2.91819 R13 2.64912 0.00003 0.00003 -0.00005 -0.00002 2.64910 R14 2.08368 -0.00000 0.00017 -0.00001 0.00016 2.08384 R15 2.92180 0.00000 -0.00030 0.00010 -0.00020 2.92160 R16 2.68329 -0.00000 0.00000 0.00002 0.00002 2.68332 R17 2.08121 0.00000 -0.00005 0.00002 -0.00003 2.08119 R18 2.69705 0.00000 0.00014 -0.00004 0.00011 2.69716 R19 2.89295 0.00000 -0.00011 -0.00003 -0.00014 2.89281 R20 2.07167 -0.00000 -0.00001 -0.00003 -0.00004 2.07163 R21 2.67302 0.00001 -0.00015 0.00005 -0.00010 2.67291 R22 2.63973 0.00003 0.00011 0.00010 0.00021 2.63994 R23 2.09165 -0.00002 -0.00008 0.00001 -0.00007 2.09158 R24 1.83642 0.00001 -0.00004 0.00005 0.00001 1.83643 R25 2.72755 -0.00010 0.00006 0.00002 0.00008 2.72763 R26 2.06468 -0.00000 0.00009 -0.00004 0.00005 2.06473 R27 2.07119 -0.00000 -0.00017 0.00004 -0.00013 2.07106 R28 3.01693 0.00014 -0.00126 0.00002 -0.00124 3.01569 R29 2.78463 -0.00009 0.00001 -0.00008 -0.00007 2.78456 R30 3.05519 -0.00012 0.00096 0.00005 0.00100 3.05620 R31 3.07482 -0.00007 0.00048 0.00011 0.00059 3.07541 R32 1.83576 -0.00019 -0.00007 -0.00013 -0.00020 1.83556 R33 1.83701 -0.00015 -0.00011 -0.00006 -0.00017 1.83684 R34 1.83131 0.00000 -0.00001 -0.00000 -0.00001 1.83130 R35 1.85211 -0.00000 0.00020 -0.00008 0.00012 1.85223 A1 1.90098 0.00003 -0.00057 0.00031 -0.00026 1.90072 A2 1.89866 0.00000 0.00010 -0.00002 0.00008 1.89873 A3 1.97770 0.00001 0.00051 -0.00009 0.00042 1.97812 A4 1.87754 -0.00001 -0.00019 -0.00004 -0.00023 1.87731 A5 1.89816 -0.00002 -0.00000 0.00003 0.00002 1.89819 A6 1.90826 -0.00001 0.00012 -0.00019 -0.00006 1.90820 A7 2.11856 -0.00000 -0.00029 -0.00002 -0.00031 2.11825 A8 2.02340 0.00003 0.00034 -0.00005 0.00030 2.02370 A9 2.14121 -0.00002 -0.00005 0.00007 0.00002 2.14123 A10 2.11562 0.00000 0.00023 -0.00001 0.00020 2.11582 A11 2.03590 -0.00002 -0.00070 -0.00008 -0.00081 2.03509 A12 2.01675 0.00001 -0.00080 -0.00008 -0.00091 2.01584 A13 1.98374 -0.00000 -0.00002 0.00004 0.00002 1.98377 A14 1.90457 0.00000 -0.00081 0.00006 -0.00075 1.90382 A15 1.90821 0.00000 -0.00011 0.00027 0.00015 1.90836 A16 1.88143 0.00000 0.00045 -0.00017 0.00028 1.88171 A17 1.90042 -0.00000 -0.00002 -0.00002 -0.00004 1.90039 A18 1.88284 0.00000 0.00056 -0.00021 0.00035 1.88319 A19 1.88396 -0.00001 0.00018 -0.00019 -0.00001 1.88395 A20 2.00457 0.00000 -0.00000 0.00017 0.00017 2.00474 A21 1.88280 0.00001 -0.00027 0.00017 -0.00009 1.88270 A22 1.93787 0.00001 -0.00071 0.00001 -0.00069 1.93718 A23 1.87935 -0.00000 0.00005 -0.00004 0.00001 1.87936 A24 1.87089 -0.00001 0.00076 -0.00013 0.00063 1.87152 A25 1.93778 0.00000 0.00029 -0.00026 0.00003 1.93781 A26 1.86181 0.00003 0.00019 0.00007 0.00025 1.86207 A27 1.88277 -0.00000 -0.00001 -0.00001 -0.00002 1.88274 A28 1.93184 -0.00002 -0.00048 0.00012 -0.00036 1.93148 A29 1.91645 -0.00001 0.00001 -0.00000 0.00001 1.91646 A30 1.93210 -0.00000 0.00002 0.00008 0.00010 1.93220 A31 1.94121 -0.00000 -0.00020 0.00005 -0.00015 1.94106 A32 1.96733 0.00002 0.00060 -0.00003 0.00057 1.96790 A33 1.89838 -0.00001 -0.00008 -0.00010 -0.00019 1.89819 A34 1.96854 -0.00001 -0.00046 0.00007 -0.00040 1.96814 A35 1.81069 0.00000 0.00007 0.00003 0.00011 1.81079 A36 1.86811 0.00000 0.00004 -0.00003 0.00002 1.86813 A37 2.02519 -0.00001 0.00001 -0.00018 -0.00017 2.02502 A38 1.93723 0.00000 0.00055 -0.00006 0.00049 1.93772 A39 1.89440 0.00001 -0.00050 0.00034 -0.00015 1.89425 A40 1.91369 0.00001 -0.00029 0.00017 -0.00012 1.91357 A41 1.88480 -0.00001 0.00014 -0.00013 0.00001 1.88481 A42 1.91142 -0.00000 0.00014 -0.00023 -0.00009 1.91133 A43 1.92209 -0.00001 -0.00005 -0.00009 -0.00014 1.92195 A44 1.86899 0.00000 -0.00016 0.00026 0.00010 1.86909 A45 1.87760 0.00001 -0.00038 0.00010 -0.00028 1.87732 A46 1.96755 -0.00001 -0.00048 -0.00005 -0.00053 1.96702 A47 1.91531 -0.00001 0.00111 -0.00026 0.00085 1.91616 A48 1.90254 0.00001 0.00038 0.00042 0.00080 1.90334 A49 1.90832 -0.00001 -0.00082 -0.00019 -0.00101 1.90732 A50 1.89193 0.00000 0.00017 -0.00002 0.00014 1.89208 A51 2.12917 -0.00008 0.00075 0.00004 0.00079 2.12996 A52 1.99288 0.00005 0.00091 -0.00009 0.00082 1.99369 A53 1.75803 0.00002 -0.00038 0.00005 -0.00033 1.75770 A54 1.85534 -0.00004 0.00002 -0.00021 -0.00019 1.85515 A55 2.06673 -0.00005 -0.00041 -0.00012 -0.00053 2.06621 A56 1.99009 0.00001 -0.00034 -0.00005 -0.00039 1.98970 A57 1.76979 -0.00000 0.00016 0.00045 0.00062 1.77041 A58 1.94928 -0.00003 0.00009 -0.00044 -0.00035 1.94893 A59 1.90632 -0.00002 -0.00073 0.00025 -0.00048 1.90584 A60 1.89577 0.00002 -0.00001 0.00002 0.00001 1.89578 A61 1.89237 0.00002 0.00050 -0.00032 0.00017 1.89254 D1 1.27474 -0.00000 -0.00531 -0.00094 -0.00625 1.26850 D2 -1.86122 -0.00001 -0.00565 -0.00129 -0.00694 -1.86815 D3 -0.76700 -0.00001 -0.00481 -0.00106 -0.00587 -0.77287 D4 2.38023 -0.00001 -0.00516 -0.00140 -0.00656 2.37367 D5 -2.89333 -0.00000 -0.00538 -0.00075 -0.00613 -2.89946 D6 0.25389 -0.00001 -0.00572 -0.00109 -0.00682 0.24708 D7 2.87294 0.00001 -0.00292 0.00125 -0.00167 2.87127 D8 0.25022 0.00003 0.00012 0.00165 0.00177 0.25199 D9 -0.26294 0.00001 -0.00326 0.00090 -0.00237 -0.26531 D10 -2.88566 0.00002 -0.00023 0.00130 0.00107 -2.88459 D11 1.42887 0.00001 0.00111 -0.00068 0.00042 1.42929 D12 -2.75399 0.00002 0.00109 -0.00082 0.00026 -2.75373 D13 -0.69844 0.00002 0.00123 -0.00088 0.00034 -0.69809 D14 -2.22627 -0.00001 -0.00189 -0.00107 -0.00296 -2.22923 D15 -0.12595 -0.00001 -0.00191 -0.00122 -0.00312 -0.12907 D16 1.92961 -0.00001 -0.00177 -0.00128 -0.00304 1.92657 D17 -3.13617 0.00000 -0.00203 0.00053 -0.00150 -3.13767 D18 -0.96406 0.00001 -0.00282 0.00052 -0.00230 -0.96636 D19 1.12079 0.00000 -0.00204 0.00058 -0.00146 1.11933 D20 1.03369 -0.00000 -0.00131 0.00054 -0.00076 1.03292 D21 -3.07738 0.00001 -0.00209 0.00053 -0.00156 -3.07895 D22 -0.99254 -0.00000 -0.00132 0.00060 -0.00072 -0.99326 D23 -1.00455 -0.00000 -0.00221 0.00089 -0.00132 -1.00587 D24 1.16756 0.00001 -0.00299 0.00088 -0.00211 1.16545 D25 -3.03078 0.00000 -0.00222 0.00094 -0.00127 -3.03205 D26 3.06951 -0.00001 0.00155 -0.00030 0.00125 3.07076 D27 1.00073 -0.00000 0.00136 -0.00032 0.00104 1.00178 D28 -1.09959 -0.00001 0.00189 -0.00052 0.00138 -1.09821 D29 -1.05161 -0.00001 0.00131 -0.00032 0.00099 -1.05062 D30 -3.12039 -0.00000 0.00112 -0.00033 0.00078 -3.11960 D31 1.06247 -0.00000 0.00165 -0.00054 0.00112 1.06359 D32 0.99805 -0.00001 0.00182 -0.00053 0.00128 0.99933 D33 -1.07073 -0.00001 0.00163 -0.00055 0.00107 -1.06966 D34 3.11213 -0.00001 0.00216 -0.00075 0.00141 3.11354 D35 -0.97181 -0.00000 0.00024 -0.00054 -0.00030 -0.97211 D36 1.13440 -0.00001 -0.00005 -0.00050 -0.00056 1.13384 D37 -3.07241 0.00001 0.00006 -0.00038 -0.00032 -3.07273 D38 3.09979 -0.00001 0.00060 -0.00063 -0.00003 3.09976 D39 -1.07719 -0.00001 0.00030 -0.00059 -0.00029 -1.07747 D40 0.99920 0.00000 0.00042 -0.00047 -0.00005 0.99915 D41 1.05666 0.00000 0.00005 -0.00046 -0.00041 1.05625 D42 -3.12032 0.00000 -0.00025 -0.00042 -0.00067 -3.12099 D43 -1.04393 0.00001 -0.00013 -0.00030 -0.00043 -1.04436 D44 -0.24936 0.00002 0.00763 -0.00081 0.00682 -0.24254 D45 1.89407 0.00001 0.00731 -0.00093 0.00638 1.90044 D46 -2.34082 0.00001 0.00743 -0.00104 0.00638 -2.33444 D47 0.89180 0.00002 0.00043 0.00047 0.00091 0.89271 D48 -1.33894 0.00001 0.00074 0.00037 0.00110 -1.33784 D49 2.87539 0.00001 0.00037 0.00048 0.00085 2.87624 D50 -1.17250 -0.00000 0.00033 0.00048 0.00080 -1.17170 D51 2.87994 -0.00001 0.00063 0.00037 0.00099 2.88093 D52 0.81108 -0.00001 0.00026 0.00048 0.00074 0.81182 D53 2.97231 0.00001 0.00061 0.00030 0.00091 2.97322 D54 0.74157 0.00001 0.00091 0.00019 0.00110 0.74267 D55 -1.32728 0.00000 0.00054 0.00031 0.00085 -1.32644 D56 2.99360 -0.00000 -0.00323 -0.00019 -0.00342 2.99018 D57 -1.17958 0.00001 -0.00303 -0.00040 -0.00343 -1.18302 D58 0.94963 -0.00001 -0.00333 -0.00026 -0.00359 0.94604 D59 -0.92430 -0.00001 -0.00012 -0.00020 -0.00032 -0.92462 D60 1.30579 0.00000 0.00016 -0.00014 0.00001 1.30580 D61 -2.96223 0.00000 0.00003 -0.00012 -0.00009 -2.96232 D62 -3.09304 0.00001 0.00259 0.00276 0.00535 -3.08769 D63 1.09210 -0.00000 0.00267 0.00220 0.00487 1.09697 D64 -1.01846 0.00000 0.00200 0.00245 0.00445 -1.01401 D65 0.97385 0.00001 0.00275 0.00266 0.00541 0.97926 D66 -1.12419 -0.00000 0.00283 0.00210 0.00493 -1.11926 D67 3.04843 -0.00000 0.00216 0.00235 0.00450 3.05294 D68 -1.00657 0.00001 0.00287 0.00260 0.00547 -1.00110 D69 -3.10462 -0.00000 0.00295 0.00205 0.00500 -3.09962 D70 1.06801 0.00000 0.00228 0.00229 0.00457 1.07258 D71 1.01949 0.00001 -0.00067 0.00010 -0.00058 1.01892 D72 3.09406 0.00002 -0.00087 0.00040 -0.00047 3.09359 D73 -1.09593 0.00000 -0.00077 0.00008 -0.00069 -1.09661 D74 3.04156 -0.00000 0.00171 -0.00013 0.00159 3.04314 D75 0.93993 -0.00001 0.00125 -0.00017 0.00108 0.94101 D76 -1.14653 0.00001 0.00103 0.00024 0.00127 -1.14526 D77 -3.09420 0.00003 0.01546 0.00601 0.02147 -3.07273 D78 -0.95550 0.00004 0.01487 0.00626 0.02113 -0.93438 D79 1.10993 0.00004 0.01481 0.00636 0.02118 1.13111 D80 3.12971 0.00009 0.00965 0.00150 0.01115 3.14087 D81 0.89528 0.00010 0.00990 0.00166 0.01156 0.90684 D82 -0.94376 0.00011 0.00985 0.00122 0.01107 -0.93269 D83 3.11411 0.00004 -0.00172 0.00301 0.00129 3.11541 D84 0.92881 -0.00001 -0.00233 0.00316 0.00082 0.92963 D85 -1.26232 0.00000 -0.00177 0.00293 0.00117 -1.26116 D86 -1.83142 -0.00006 -0.00832 -0.00086 -0.00918 -1.84061 D87 0.37996 -0.00001 -0.00737 -0.00117 -0.00854 0.37142 D88 2.62123 -0.00007 -0.00797 -0.00102 -0.00899 2.61224 Item Value Threshold Converged? Maximum Force 0.000187 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.109221 0.010000 NO RMS Displacement 0.018766 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518068 0.000000 3 O 2.401875 1.231917 0.000000 4 N 2.445873 1.365263 2.279909 0.000000 5 C 3.808985 2.466715 2.814621 1.465153 0.000000 6 C 4.691078 3.270418 3.271854 2.519154 1.543939 7 C 6.080682 4.611324 4.452217 3.834360 2.497477 8 C 6.701744 5.348428 5.466229 4.282184 2.911977 9 O 6.058964 4.842934 5.160708 3.695254 2.430338 10 C 4.789086 3.707315 4.276084 2.442387 1.533003 11 O 4.673733 3.896496 4.621341 2.779776 2.379720 12 C 7.354696 6.116049 6.388063 4.932834 3.808908 13 O 8.226974 7.087561 7.479458 5.812209 4.733602 14 P 9.253945 8.239700 8.740105 6.923638 6.032675 15 O 10.230360 9.280335 9.835874 7.935854 7.054067 16 O 8.433203 7.586739 8.230376 6.273420 5.683202 17 O 10.111827 9.008220 9.368306 7.773223 6.826172 18 O 6.204108 4.698856 4.270678 4.205091 2.865307 19 O 4.555598 3.152628 2.740127 2.980676 2.483732 20 H 1.095756 2.140797 2.802403 3.070939 4.288850 21 H 1.092720 2.137089 2.631530 3.239218 4.552783 22 H 1.094164 2.194937 3.299997 2.573262 4.029901 23 H 2.540465 2.031339 3.143049 1.012269 2.109106 24 H 4.024666 2.648056 2.667989 2.099824 1.095277 25 H 4.947529 3.707359 3.948108 2.788561 2.155150 26 H 6.813305 5.354010 5.106091 4.652335 3.447847 27 H 7.608469 6.225204 6.233334 5.228689 3.801218 28 H 5.013474 4.074836 4.785360 2.715358 2.171567 29 H 5.559482 4.849517 5.589007 3.689020 3.220393 30 H 6.762264 5.637649 6.045590 4.421966 3.558930 31 H 8.072949 6.777351 6.911950 5.694022 4.552573 32 H 9.109742 8.353348 9.044133 7.053308 6.567570 33 H 10.977109 9.843809 10.169809 8.606317 7.589900 34 H 7.164456 5.662283 5.198802 5.150029 3.771486 35 H 3.932070 2.512001 1.848374 2.695016 2.423243 6 7 8 9 10 6 C 0.000000 7 C 1.544239 0.000000 8 C 2.547211 1.546042 0.000000 9 O 2.878992 2.454454 1.427275 0.000000 10 C 2.486366 2.878343 2.410256 1.414445 0.000000 11 O 3.715838 4.139934 3.595319 2.274403 1.396995 12 C 3.221632 2.562082 1.530810 2.464036 3.104708 13 O 4.485556 3.797396 2.400045 2.819497 3.631190 14 P 5.732419 5.208562 3.933459 4.309830 4.885755 15 O 6.959655 6.375114 4.955139 5.082198 5.739814 16 O 5.418789 5.336785 4.300485 4.527036 4.622930 17 O 6.169349 5.511390 4.506808 5.295523 5.935875 18 O 2.379140 1.419950 2.440498 2.955323 3.479315 19 O 1.401843 2.429168 3.786261 4.206808 3.771668 20 H 5.359772 6.622671 7.184731 6.400372 5.193336 21 H 5.172984 6.614614 7.401876 6.907526 5.668729 22 H 4.955535 6.375284 6.803709 6.092054 4.722556 23 H 3.281616 4.505622 4.654284 3.858296 2.465421 24 H 2.162870 2.690496 3.205761 2.644111 2.140518 25 H 1.102721 2.152898 2.760039 3.179248 2.662287 26 H 2.154415 1.101316 2.181046 3.390410 3.845247 27 H 3.472538 2.163816 1.096259 1.995681 3.277482 28 H 2.722219 3.270460 2.705766 2.066742 1.106815 29 H 4.399486 4.617272 3.758505 2.385968 1.921965 30 H 2.978975 2.870871 2.197316 2.804358 2.921323 31 H 3.646296 2.791247 2.163434 3.394427 4.087125 32 H 6.294396 6.268455 5.265749 5.482888 5.518076 33 H 6.953681 6.153432 5.088440 5.876205 6.654741 34 H 3.230842 1.958084 2.665868 3.364585 4.172586 35 H 1.948040 2.990222 4.294303 4.457804 3.904925 11 12 13 14 15 11 O 0.000000 12 C 4.325620 0.000000 13 O 4.531423 1.443397 0.000000 14 P 5.687992 2.659681 1.595833 0.000000 15 O 6.274199 3.922964 2.578389 1.473526 0.000000 16 O 5.424212 2.951679 2.474142 1.617270 2.655681 17 O 6.945025 3.098663 2.579221 1.627434 2.602058 18 O 4.443332 3.787849 4.822717 6.343306 7.367332 19 O 4.852482 4.442408 5.788795 6.988082 8.273899 20 H 4.826851 7.979784 8.768179 9.864925 10.749309 21 H 5.694429 8.007319 8.984108 9.982280 11.037485 22 H 4.526524 7.276003 8.039698 8.921494 9.847794 23 H 2.435824 5.155473 5.834287 6.817834 7.719549 24 H 2.620540 4.413047 5.272770 6.700907 7.634035 25 H 3.960990 2.870904 4.152600 5.167100 6.476804 26 H 5.168141 2.686578 4.029804 5.276297 6.542019 27 H 4.259946 2.128018 2.582457 4.133243 4.965997 28 H 2.059220 2.811960 3.305824 4.290471 5.232626 29 H 0.971795 4.318514 4.206992 5.249648 5.640503 30 H 4.167987 1.092610 2.075296 2.870648 4.223965 31 H 5.361651 1.095960 2.080679 2.956532 4.276863 32 H 6.248140 3.884004 3.356711 2.172323 2.873770 33 H 7.607435 3.809393 3.110182 2.152590 2.614589 34 H 5.109445 3.968463 4.884269 6.403324 7.357802 35 H 4.760163 5.143383 6.409889 7.680295 8.897751 16 17 18 19 20 16 O 0.000000 17 O 2.511552 0.000000 18 O 6.618873 6.696231 0.000000 19 O 6.616797 7.242259 2.810701 0.000000 20 H 9.136350 10.812168 6.555877 5.268331 0.000000 21 H 9.103772 10.724654 6.735754 4.761227 1.765583 22 H 7.971917 9.850264 6.692021 5.033289 1.780159 23 H 6.060347 7.820421 4.968055 3.921355 3.084934 24 H 6.546002 7.496864 2.475402 2.800266 4.266969 25 H 4.627842 5.551558 3.322821 2.024094 5.751069 26 H 5.438771 5.245566 2.082077 2.648168 7.443344 27 H 4.863253 4.606910 2.589030 4.574113 8.007460 28 H 3.736754 5.349531 4.200643 4.020842 5.575644 29 H 5.091404 6.638957 4.991849 5.638006 5.693626 30 H 2.524147 3.373684 4.222921 4.178788 7.479081 31 H 3.399319 2.783649 4.004343 4.643694 8.748100 32 H 0.971339 2.786614 7.571605 7.442361 9.839330 33 H 3.318118 0.972013 7.237342 8.028374 11.641710 34 H 6.896408 6.638658 0.969080 3.643783 7.485296 35 H 7.306781 8.060316 2.986397 0.980156 4.533768 21 22 23 24 25 21 H 0.000000 22 H 1.784046 0.000000 23 H 3.471430 2.269712 0.000000 24 H 4.774891 4.455758 2.772157 0.000000 25 H 5.393531 5.001429 3.337497 3.056319 0.000000 26 H 7.226929 7.108198 5.352385 3.714170 2.451845 27 H 8.322812 7.767341 5.610825 3.851520 3.798470 28 H 5.832986 4.748291 2.549805 3.061043 2.425118 29 H 6.591310 5.310738 3.248622 3.475976 4.529589 30 H 7.374714 6.580989 4.567118 4.384790 2.301527 31 H 8.630937 8.054523 6.027081 5.105576 3.284300 32 H 9.751052 8.572984 6.779489 7.463546 5.438914 33 H 11.613649 10.733836 8.656744 8.185632 6.412355 34 H 7.695203 7.650948 5.874922 3.360399 4.065723 35 H 4.126711 4.575364 3.702938 2.467998 2.735635 26 27 28 29 30 26 H 0.000000 27 H 2.606047 0.000000 28 H 4.031946 3.688052 0.000000 29 H 5.601798 4.300765 2.324479 0.000000 30 H 3.015341 3.065172 2.294446 4.239745 0.000000 31 H 2.470927 2.463901 3.815548 5.396858 1.775160 32 H 6.312533 5.805324 4.580328 5.876801 3.424583 33 H 5.869087 4.997956 6.147561 7.235465 4.240776 34 H 2.299383 2.415059 4.871942 5.537526 4.605818 35 H 3.415203 5.037104 4.325944 5.634050 4.901503 31 32 33 34 35 31 H 0.000000 32 H 4.216570 0.000000 33 H 3.436674 3.490939 0.000000 34 H 4.020483 7.844509 7.067171 0.000000 35 H 5.453673 8.148256 8.836707 3.880326 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.124620 -2.026709 -0.731651 2 6 0 4.242076 -0.823470 -0.452612 3 8 0 4.713364 0.311580 -0.367950 4 7 0 2.910500 -1.082257 -0.298088 5 6 0 2.008440 -0.092805 0.296845 6 6 0 1.528823 0.985823 -0.698282 7 6 0 0.598007 1.954935 0.062689 8 6 0 -0.567790 1.192516 0.733422 9 8 0 -0.088167 0.096211 1.511363 10 6 0 0.769116 -0.809901 0.844519 11 8 0 1.184652 -1.770948 1.769352 12 6 0 -1.656487 0.781643 -0.261215 13 8 0 -2.715101 0.148800 0.488613 14 15 0 -3.988018 -0.497621 -0.224483 15 8 0 -4.961761 -1.097807 0.704430 16 8 0 -3.269368 -1.456700 -1.310425 17 8 0 -4.613041 0.661243 -1.180999 18 8 0 1.397717 2.606663 1.038379 19 8 0 2.554697 1.683464 -1.351001 20 1 0 5.711816 -2.251979 0.165642 21 1 0 5.826341 -1.771074 -1.529321 22 1 0 4.561545 -2.920355 -1.017201 23 1 0 2.650342 -2.050152 -0.156014 24 1 0 2.511755 0.398294 1.136565 25 1 0 0.927897 0.485598 -1.475878 26 1 0 0.200157 2.681381 -0.663182 27 1 0 -1.039842 1.849942 1.472841 28 1 0 0.221311 -1.293381 0.013137 29 1 0 0.383111 -2.148531 2.168536 30 1 0 -1.292600 0.086036 -1.021158 31 1 0 -2.052026 1.670189 -0.766351 32 1 0 -3.918245 -1.957835 -1.831310 33 1 0 -5.424410 1.008600 -0.773772 34 1 0 0.877064 3.318578 1.439895 35 1 0 3.397780 1.502554 -0.884966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6730560 0.1567491 0.1457548 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1803.5634861550 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65556925 A.U. after 10 cycles Convg = 0.7970D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000426612 RMS 0.000050477 Step number 44 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.82D+00 RLast= 5.21D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00049 0.00118 0.00173 0.00234 0.00336 Eigenvalues --- 0.00374 0.00594 0.00664 0.00941 0.01208 Eigenvalues --- 0.01352 0.01452 0.01732 0.01914 0.02820 Eigenvalues --- 0.02988 0.03127 0.04006 0.04521 0.04581 Eigenvalues --- 0.04903 0.05023 0.05353 0.05625 0.05690 Eigenvalues --- 0.05897 0.06177 0.06496 0.06632 0.06968 Eigenvalues --- 0.07147 0.07304 0.07435 0.08029 0.09277 Eigenvalues --- 0.10706 0.11662 0.12874 0.13436 0.14018 Eigenvalues --- 0.14167 0.14808 0.14986 0.15251 0.15626 Eigenvalues --- 0.15984 0.16032 0.16071 0.16121 0.16281 Eigenvalues --- 0.16472 0.17138 0.17841 0.18822 0.19802 Eigenvalues --- 0.20129 0.20495 0.21905 0.22042 0.23042 Eigenvalues --- 0.24563 0.24940 0.25661 0.26206 0.26792 Eigenvalues --- 0.27288 0.27588 0.28582 0.34188 0.34242 Eigenvalues --- 0.34290 0.34308 0.34343 0.34399 0.34456 Eigenvalues --- 0.34600 0.34644 0.34703 0.37484 0.37949 Eigenvalues --- 0.38665 0.40591 0.41357 0.41456 0.43268 Eigenvalues --- 0.46919 0.50883 0.50963 0.51392 0.58968 Eigenvalues --- 0.60859 0.62317 0.71488 0.76867 0.76991 Eigenvalues --- 0.91934 0.96967 1.01810 1.059081000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.36139 0.83120 -1.64920 0.21119 0.07566 DIIS coeff's: 0.33731 -0.30148 0.12549 -0.08627 0.44781 DIIS coeff's: -0.47496 0.13124 -0.08603 0.16788 -0.09124 Cosine: 0.935 > 0.500 Length: 0.905 GDIIS step was calculated using 15 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.02002850 RMS(Int)= 0.00019060 Iteration 2 RMS(Cart)= 0.00030631 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86873 -0.00006 -0.00042 0.00011 -0.00031 2.86842 R2 2.07068 -0.00000 0.00006 -0.00007 -0.00002 2.07066 R3 2.06494 0.00000 0.00000 0.00005 0.00005 2.06499 R4 2.06767 0.00001 0.00003 -0.00001 0.00002 2.06769 R5 2.32798 0.00002 0.00008 -0.00001 0.00007 2.32805 R6 2.57997 -0.00005 -0.00014 0.00010 -0.00004 2.57994 R7 2.76874 -0.00010 0.00030 -0.00019 0.00011 2.76885 R8 1.91291 -0.00003 0.00005 -0.00006 -0.00000 1.91291 R9 2.91762 0.00001 -0.00014 0.00012 -0.00002 2.91760 R10 2.89696 -0.00002 -0.00010 0.00003 -0.00007 2.89689 R11 2.06977 0.00000 -0.00007 0.00007 -0.00000 2.06977 R12 2.91819 0.00001 0.00003 -0.00012 -0.00009 2.91810 R13 2.64910 0.00004 0.00014 -0.00007 0.00007 2.64917 R14 2.08384 -0.00001 0.00006 0.00000 0.00006 2.08391 R15 2.92160 0.00001 -0.00019 0.00009 -0.00010 2.92149 R16 2.68332 -0.00003 -0.00004 -0.00001 -0.00005 2.68327 R17 2.08119 0.00000 0.00001 -0.00001 -0.00000 2.08118 R18 2.69716 0.00001 0.00011 -0.00001 0.00011 2.69727 R19 2.89281 -0.00000 -0.00007 -0.00005 -0.00012 2.89269 R20 2.07163 0.00001 0.00001 -0.00001 -0.00000 2.07163 R21 2.67291 0.00004 0.00003 0.00012 0.00016 2.67307 R22 2.63994 -0.00001 0.00005 0.00002 0.00007 2.64000 R23 2.09158 -0.00000 -0.00007 0.00001 -0.00006 2.09151 R24 1.83643 -0.00000 -0.00003 0.00002 -0.00001 1.83642 R25 2.72763 -0.00009 -0.00015 0.00008 -0.00008 2.72755 R26 2.06473 -0.00000 0.00005 -0.00001 0.00004 2.06477 R27 2.07106 0.00000 -0.00012 0.00002 -0.00009 2.07097 R28 3.01569 0.00043 -0.00084 0.00025 -0.00059 3.01510 R29 2.78456 -0.00005 -0.00008 -0.00003 -0.00011 2.78445 R30 3.05620 -0.00037 0.00051 -0.00001 0.00049 3.05669 R31 3.07541 -0.00021 0.00023 0.00008 0.00031 3.07572 R32 1.83556 -0.00008 -0.00022 0.00002 -0.00020 1.83536 R33 1.83684 -0.00006 -0.00016 0.00002 -0.00014 1.83670 R34 1.83130 -0.00000 -0.00000 -0.00000 -0.00000 1.83129 R35 1.85223 -0.00001 0.00007 -0.00004 0.00003 1.85226 A1 1.90072 0.00003 -0.00024 0.00022 -0.00002 1.90069 A2 1.89873 -0.00001 0.00009 -0.00007 0.00002 1.89875 A3 1.97812 -0.00001 0.00041 -0.00012 0.00029 1.97841 A4 1.87731 -0.00000 -0.00014 -0.00003 -0.00018 1.87713 A5 1.89819 -0.00001 -0.00018 0.00017 -0.00000 1.89818 A6 1.90820 -0.00000 0.00003 -0.00016 -0.00012 1.90808 A7 2.11825 0.00003 -0.00012 0.00002 -0.00011 2.11814 A8 2.02370 0.00000 0.00030 -0.00008 0.00022 2.02392 A9 2.14123 -0.00003 -0.00017 0.00007 -0.00011 2.14112 A10 2.11582 -0.00005 0.00007 -0.00007 -0.00002 2.11580 A11 2.03509 0.00002 -0.00029 0.00004 -0.00027 2.03482 A12 2.01584 0.00003 -0.00021 0.00003 -0.00020 2.01564 A13 1.98377 -0.00002 -0.00023 0.00005 -0.00018 1.98359 A14 1.90382 0.00001 -0.00024 0.00008 -0.00016 1.90365 A15 1.90836 0.00000 -0.00017 0.00022 0.00004 1.90840 A16 1.88171 0.00000 0.00054 -0.00027 0.00027 1.88197 A17 1.90039 -0.00000 -0.00028 0.00012 -0.00016 1.90023 A18 1.88319 -0.00000 0.00043 -0.00022 0.00021 1.88340 A19 1.88395 -0.00001 0.00018 -0.00016 0.00001 1.88397 A20 2.00474 -0.00002 -0.00033 0.00015 -0.00018 2.00456 A21 1.88270 0.00001 0.00007 0.00003 0.00010 1.88281 A22 1.93718 0.00003 -0.00016 0.00003 -0.00013 1.93705 A23 1.87936 -0.00000 0.00001 0.00003 0.00003 1.87940 A24 1.87152 -0.00001 0.00025 -0.00007 0.00018 1.87170 A25 1.93781 0.00001 0.00019 -0.00025 -0.00006 1.93775 A26 1.86207 0.00000 0.00007 0.00006 0.00014 1.86220 A27 1.88274 -0.00000 0.00016 -0.00004 0.00013 1.88287 A28 1.93148 -0.00001 -0.00029 0.00013 -0.00017 1.93132 A29 1.91646 -0.00001 -0.00010 0.00006 -0.00004 1.91642 A30 1.93220 -0.00000 -0.00002 0.00003 0.00001 1.93221 A31 1.94106 -0.00002 -0.00012 0.00005 -0.00007 1.94099 A32 1.96790 0.00001 0.00047 -0.00005 0.00042 1.96832 A33 1.89819 0.00000 -0.00013 -0.00003 -0.00016 1.89804 A34 1.96814 0.00002 -0.00036 0.00014 -0.00022 1.96792 A35 1.81079 0.00000 0.00009 0.00005 0.00014 1.81093 A36 1.86813 -0.00001 0.00003 -0.00018 -0.00014 1.86798 A37 2.02502 -0.00001 -0.00010 -0.00005 -0.00015 2.02487 A38 1.93772 -0.00000 0.00023 -0.00009 0.00014 1.93786 A39 1.89425 -0.00001 -0.00031 0.00020 -0.00011 1.89414 A40 1.91357 0.00001 -0.00009 0.00013 0.00004 1.91361 A41 1.88481 0.00001 0.00015 -0.00010 0.00005 1.88486 A42 1.91133 -0.00000 0.00003 -0.00008 -0.00004 1.91128 A43 1.92195 -0.00000 -0.00002 -0.00006 -0.00008 1.92188 A44 1.86909 -0.00001 -0.00020 0.00017 -0.00004 1.86906 A45 1.87732 0.00001 -0.00028 0.00006 -0.00021 1.87710 A46 1.96702 -0.00001 -0.00051 -0.00011 -0.00062 1.96640 A47 1.91616 -0.00001 0.00087 -0.00009 0.00077 1.91693 A48 1.90334 0.00001 0.00059 0.00042 0.00101 1.90435 A49 1.90732 -0.00001 -0.00074 -0.00025 -0.00099 1.90632 A50 1.89208 0.00000 0.00006 -0.00004 0.00002 1.89210 A51 2.12996 -0.00013 0.00041 -0.00014 0.00027 2.13023 A52 1.99369 0.00003 0.00046 0.00004 0.00050 1.99419 A53 1.75770 -0.00001 -0.00019 -0.00037 -0.00056 1.75714 A54 1.85515 -0.00003 0.00030 -0.00018 0.00012 1.85527 A55 2.06621 -0.00002 -0.00012 -0.00005 -0.00017 2.06604 A56 1.98970 0.00002 -0.00023 0.00008 -0.00015 1.98956 A57 1.77041 -0.00001 -0.00024 0.00045 0.00021 1.77062 A58 1.94893 -0.00003 0.00018 -0.00034 -0.00016 1.94877 A59 1.90584 -0.00001 -0.00040 0.00014 -0.00026 1.90558 A60 1.89578 0.00001 0.00002 -0.00001 0.00002 1.89579 A61 1.89254 0.00003 0.00037 -0.00027 0.00010 1.89264 D1 1.26850 -0.00000 -0.00420 -0.00134 -0.00553 1.26296 D2 -1.86815 -0.00001 -0.00458 -0.00147 -0.00604 -1.87420 D3 -0.77287 -0.00001 -0.00394 -0.00138 -0.00532 -0.77818 D4 2.37367 -0.00002 -0.00432 -0.00151 -0.00583 2.36784 D5 -2.89946 0.00000 -0.00432 -0.00104 -0.00536 -2.90482 D6 0.24708 -0.00000 -0.00470 -0.00117 -0.00587 0.24120 D7 2.87127 0.00003 -0.00131 0.00125 -0.00006 2.87121 D8 0.25199 0.00002 -0.00026 0.00126 0.00100 0.25299 D9 -0.26531 0.00002 -0.00170 0.00112 -0.00058 -0.26589 D10 -2.88459 0.00002 -0.00065 0.00113 0.00048 -2.88411 D11 1.42929 -0.00002 0.00155 -0.00077 0.00078 1.43007 D12 -2.75373 -0.00001 0.00192 -0.00102 0.00089 -2.75284 D13 -0.69809 -0.00000 0.00221 -0.00112 0.00108 -0.69701 D14 -2.22923 -0.00001 0.00048 -0.00077 -0.00029 -2.22952 D15 -0.12907 -0.00001 0.00085 -0.00103 -0.00018 -0.12925 D16 1.92657 0.00000 0.00113 -0.00113 0.00001 1.92658 D17 -3.13767 0.00001 -0.00122 0.00070 -0.00053 -3.13820 D18 -0.96636 0.00003 -0.00152 0.00071 -0.00081 -0.96717 D19 1.11933 0.00001 -0.00136 0.00073 -0.00063 1.11870 D20 1.03292 -0.00000 -0.00115 0.00076 -0.00040 1.03252 D21 -3.07895 0.00002 -0.00146 0.00077 -0.00068 -3.07963 D22 -0.99326 -0.00000 -0.00129 0.00079 -0.00050 -0.99376 D23 -1.00587 -0.00000 -0.00181 0.00110 -0.00071 -1.00658 D24 1.16545 0.00002 -0.00212 0.00112 -0.00100 1.16445 D25 -3.03205 -0.00000 -0.00195 0.00114 -0.00081 -3.03286 D26 3.07076 0.00000 0.00103 -0.00032 0.00071 3.07147 D27 1.00178 0.00000 0.00090 -0.00027 0.00063 1.00241 D28 -1.09821 0.00001 0.00116 -0.00039 0.00077 -1.09744 D29 -1.05062 -0.00001 0.00095 -0.00038 0.00056 -1.05005 D30 -3.11960 -0.00001 0.00082 -0.00033 0.00049 -3.11912 D31 1.06359 -0.00001 0.00108 -0.00045 0.00062 1.06421 D32 0.99933 -0.00001 0.00113 -0.00050 0.00063 0.99996 D33 -1.06966 -0.00001 0.00100 -0.00045 0.00055 -1.06910 D34 3.11354 -0.00001 0.00126 -0.00057 0.00069 3.11423 D35 -0.97211 -0.00000 0.00051 -0.00063 -0.00013 -0.97224 D36 1.13384 -0.00000 0.00030 -0.00058 -0.00028 1.13356 D37 -3.07273 -0.00000 0.00041 -0.00053 -0.00012 -3.07285 D38 3.09976 0.00000 0.00090 -0.00072 0.00018 3.09994 D39 -1.07747 0.00000 0.00070 -0.00067 0.00003 -1.07745 D40 0.99915 0.00000 0.00081 -0.00062 0.00018 0.99933 D41 1.05625 0.00001 0.00069 -0.00067 0.00002 1.05627 D42 -3.12099 0.00000 0.00048 -0.00062 -0.00013 -3.12112 D43 -1.04436 0.00001 0.00059 -0.00057 0.00002 -1.04434 D44 -0.24254 -0.00001 0.00295 -0.00134 0.00162 -0.24093 D45 1.90044 -0.00000 0.00282 -0.00142 0.00140 1.90184 D46 -2.33444 0.00000 0.00289 -0.00142 0.00147 -2.33297 D47 0.89271 0.00001 0.00037 0.00025 0.00062 0.89333 D48 -1.33784 -0.00000 0.00058 0.00005 0.00063 -1.33721 D49 2.87624 0.00001 0.00034 0.00032 0.00066 2.87690 D50 -1.17170 0.00000 0.00034 0.00025 0.00059 -1.17111 D51 2.88093 -0.00001 0.00055 0.00005 0.00060 2.88154 D52 0.81182 -0.00000 0.00031 0.00032 0.00063 0.81245 D53 2.97322 0.00001 0.00063 0.00009 0.00072 2.97393 D54 0.74267 0.00000 0.00084 -0.00011 0.00073 0.74340 D55 -1.32644 0.00001 0.00060 0.00016 0.00075 -1.32568 D56 2.99018 -0.00000 -0.00056 -0.00014 -0.00070 2.98948 D57 -1.18302 0.00001 -0.00045 -0.00033 -0.00078 -1.18379 D58 0.94604 -0.00000 -0.00079 -0.00015 -0.00094 0.94511 D59 -0.92462 -0.00001 -0.00046 0.00008 -0.00037 -0.92499 D60 1.30580 -0.00000 -0.00022 0.00018 -0.00004 1.30577 D61 -2.96232 -0.00000 -0.00030 0.00007 -0.00023 -2.96255 D62 -3.08769 0.00001 0.00286 0.00343 0.00629 -3.08140 D63 1.09697 -0.00000 0.00263 0.00293 0.00556 1.10253 D64 -1.01401 0.00001 0.00229 0.00311 0.00540 -1.00861 D65 0.97926 0.00001 0.00294 0.00328 0.00622 0.98547 D66 -1.11926 -0.00000 0.00271 0.00278 0.00548 -1.11378 D67 3.05294 0.00001 0.00237 0.00296 0.00533 3.05827 D68 -1.00110 0.00001 0.00300 0.00325 0.00625 -0.99485 D69 -3.09962 -0.00001 0.00277 0.00274 0.00551 -3.09411 D70 1.07258 0.00001 0.00243 0.00293 0.00536 1.07794 D71 1.01892 0.00002 -0.00024 -0.00002 -0.00025 1.01866 D72 3.09359 0.00001 -0.00038 0.00011 -0.00028 3.09331 D73 -1.09661 0.00001 -0.00029 -0.00007 -0.00036 -1.09698 D74 3.04314 -0.00001 0.00083 -0.00029 0.00054 3.04369 D75 0.94101 -0.00000 0.00065 -0.00023 0.00041 0.94142 D76 -1.14526 -0.00001 0.00053 -0.00004 0.00048 -1.14478 D77 -3.07273 0.00003 0.01798 0.00655 0.02453 -3.04821 D78 -0.93438 0.00003 0.01754 0.00671 0.02424 -0.91014 D79 1.13111 0.00003 0.01752 0.00676 0.02428 1.15539 D80 3.14087 0.00005 0.00942 0.00147 0.01089 -3.13142 D81 0.90684 0.00007 0.00943 0.00177 0.01121 0.91805 D82 -0.93269 0.00009 0.00968 0.00146 0.01114 -0.92155 D83 3.11541 0.00003 0.00110 0.00303 0.00413 3.11954 D84 0.92963 0.00001 0.00073 0.00331 0.00404 0.93367 D85 -1.26116 -0.00000 0.00129 0.00287 0.00416 -1.25699 D86 -1.84061 -0.00004 -0.00371 -0.00167 -0.00538 -1.84599 D87 0.37142 -0.00000 -0.00305 -0.00170 -0.00475 0.36667 D88 2.61224 -0.00003 -0.00351 -0.00139 -0.00489 2.60735 Item Value Threshold Converged? Maximum Force 0.000427 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.114721 0.010000 NO RMS Displacement 0.020078 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517904 0.000000 3 O 2.401686 1.231952 0.000000 4 N 2.445878 1.365243 2.279856 0.000000 5 C 3.808976 2.466736 2.814590 1.465210 0.000000 6 C 4.691103 3.270651 3.272165 2.519048 1.543929 7 C 6.080778 4.611627 4.452730 3.834287 2.497441 8 C 6.701578 5.348456 5.466511 4.281946 2.911930 9 O 6.058997 4.843023 5.160882 3.695360 2.430489 10 C 4.788781 3.707031 4.275838 2.442262 1.532967 11 O 4.673352 3.895924 4.620590 2.779845 2.379623 12 C 7.353767 6.115500 6.387967 4.931907 3.808489 13 O 8.231668 7.091717 7.482830 5.816657 4.737286 14 P 9.238600 8.227124 8.730649 6.909960 6.022537 15 O 10.232364 9.282075 9.837370 7.937636 7.055433 16 O 8.392054 7.552063 8.203484 6.235410 5.651683 17 O 10.076721 8.980287 9.347722 7.743619 6.808017 18 O 6.204633 4.699520 4.271623 4.205296 2.865229 19 O 4.555857 3.153073 2.740490 2.980716 2.483612 20 H 1.095747 2.140629 2.800117 3.073308 4.290850 21 H 1.092747 2.136977 2.632859 3.237637 4.551801 22 H 1.094176 2.195001 3.300423 2.572957 4.029360 23 H 2.540469 2.031157 3.142867 1.012267 2.109030 24 H 4.024506 2.647805 2.667489 2.099902 1.095276 25 H 4.947244 3.707331 3.948173 2.788232 2.155244 26 H 6.813462 5.354411 5.106708 4.652291 3.447876 27 H 7.608703 6.225589 6.233978 5.228782 3.801422 28 H 5.012769 4.074368 4.785146 2.714848 2.171542 29 H 5.558818 4.848819 5.588281 3.688862 3.220320 30 H 6.760095 5.636403 6.045685 4.419634 3.557457 31 H 8.068622 6.773632 6.908847 5.690025 4.549843 32 H 9.058085 8.310616 9.010814 7.007604 6.531402 33 H 10.951538 9.824944 10.157446 8.586235 7.581258 34 H 7.165051 5.662986 5.199726 5.150337 3.771600 35 H 3.931614 2.511806 1.848338 2.694500 2.422943 6 7 8 9 10 6 C 0.000000 7 C 1.544190 0.000000 8 C 2.547076 1.545988 0.000000 9 O 2.879119 2.454397 1.427333 0.000000 10 C 2.486570 2.878359 2.410265 1.414529 0.000000 11 O 3.715936 4.139814 3.595425 2.274541 1.397030 12 C 3.221483 2.562340 1.530745 2.463850 3.104396 13 O 4.487782 3.797167 2.399773 2.822296 3.636251 14 P 5.727000 5.208296 3.932016 4.301868 4.873214 15 O 6.960782 6.374963 4.954630 5.082460 5.741552 16 O 5.407578 5.334329 4.290154 4.493560 4.580251 17 O 6.153376 5.513336 4.512408 5.293777 5.917717 18 O 2.379199 1.419924 2.440292 2.954730 3.478850 19 O 1.401880 2.429048 3.786112 4.206796 3.771781 20 H 5.360756 6.623919 7.186914 6.403426 5.196280 21 H 5.171439 6.613669 7.400353 6.906536 5.667062 22 H 4.956439 6.375593 6.802997 6.090677 4.720968 23 H 3.281522 4.505392 4.653798 3.858127 2.465065 24 H 2.162741 2.690671 3.206295 2.644733 2.140643 25 H 1.102755 2.152904 2.759950 3.179664 2.662904 26 H 2.154467 1.101314 2.180963 3.390406 3.845445 27 H 3.472416 2.163650 1.096259 1.995836 3.277630 28 H 2.722808 3.270860 2.705845 2.066757 1.106782 29 H 4.399666 4.617345 3.758824 2.386248 1.921969 30 H 2.980514 2.873186 2.196836 2.801274 2.917823 31 H 3.642702 2.789865 2.163904 3.394824 4.085637 32 H 6.279655 6.265101 5.255405 5.448792 5.471831 33 H 6.942422 6.159320 5.100417 5.886147 6.648174 34 H 3.230831 1.958071 2.666011 3.364402 4.172468 35 H 1.948152 2.990770 4.294603 4.457973 3.904744 11 12 13 14 15 11 O 0.000000 12 C 4.325477 0.000000 13 O 4.537336 1.443357 0.000000 14 P 5.673070 2.659567 1.595521 0.000000 15 O 6.276582 3.923038 2.578489 1.473468 0.000000 16 O 5.368798 2.956859 2.473536 1.617532 2.655729 17 O 6.927009 3.093376 2.579220 1.627599 2.602027 18 O 4.442511 3.787946 4.821550 6.343254 7.366189 19 O 4.852352 4.442519 5.790540 6.984393 8.275133 20 H 4.830504 7.981466 8.776099 9.852739 10.755082 21 H 5.693282 8.004132 8.986269 9.964949 11.036831 22 H 4.523666 7.275038 8.044515 8.903986 9.849430 23 H 2.435829 5.154232 5.839422 6.801154 7.721552 24 H 2.620343 4.413198 5.276055 6.692738 7.635298 25 H 3.961635 2.870704 4.155766 5.160771 6.478764 26 H 5.168201 2.687207 4.028378 5.280151 6.541780 27 H 4.260251 2.127852 2.579081 4.135831 4.963916 28 H 2.059170 2.811682 3.312160 4.275545 5.235119 29 H 0.971792 4.318531 4.213406 5.233748 5.643072 30 H 4.163842 1.092630 2.076002 2.862201 4.222437 31 H 5.360904 1.095910 2.079893 2.966076 4.278909 32 H 6.187130 3.887382 3.356042 2.172377 2.874950 33 H 7.603992 3.805145 3.112328 2.152507 2.613473 34 H 5.109040 3.968903 4.881911 6.406648 7.356200 35 H 4.759580 5.143559 6.412092 7.675026 8.898938 16 17 18 19 20 16 O 0.000000 17 O 2.512099 0.000000 18 O 6.611011 6.706842 0.000000 19 O 6.612576 7.226836 2.810662 0.000000 20 H 9.094000 10.783667 6.556981 5.267925 0.000000 21 H 9.064874 10.684819 6.736490 4.760347 1.765483 22 H 7.926788 9.809636 6.692109 5.035408 1.780159 23 H 6.012899 7.785599 4.967948 3.921525 3.088681 24 H 6.514503 7.487917 2.475471 2.799543 4.268373 25 H 4.621234 5.525013 3.322899 2.024281 5.752194 26 H 5.452022 5.250806 2.082062 2.648207 7.444223 27 H 4.857272 4.629254 2.588875 4.573881 8.010054 28 H 3.692151 5.319802 4.200565 4.021542 5.578323 29 H 5.030332 6.622683 4.991204 5.637992 5.697321 30 H 2.522008 3.345397 4.224358 4.181709 7.479131 31 H 3.426749 2.791462 4.004191 4.639970 8.746432 32 H 0.971231 2.784975 7.563566 7.434678 9.786477 33 H 3.317372 0.971939 7.254929 8.015633 11.624617 34 H 6.894349 6.659863 0.969079 3.643463 7.486561 35 H 7.294516 8.045485 2.987452 0.980173 4.532233 21 22 23 24 25 21 H 0.000000 22 H 1.784000 0.000000 23 H 3.469454 2.268447 0.000000 24 H 4.774943 4.454424 2.772123 0.000000 25 H 5.390574 5.002650 3.337329 3.056344 0.000000 26 H 7.225723 7.109220 5.352256 3.714258 2.451949 27 H 8.322064 7.766677 5.610639 3.852460 3.798282 28 H 5.830038 4.746898 2.548896 3.061128 2.426226 29 H 6.589703 5.307366 3.248216 3.476027 4.530277 30 H 7.370433 6.578702 4.563443 4.383816 2.303658 31 H 8.623853 8.050500 6.023013 5.104224 3.279412 32 H 9.701407 8.515870 6.722669 7.428149 5.427507 33 H 11.581836 10.702511 8.632625 8.187709 6.388725 34 H 7.696025 7.651024 5.874966 3.360811 4.065725 35 H 4.126012 4.576288 3.702454 2.467313 2.735478 26 27 28 29 30 26 H 0.000000 27 H 2.605534 0.000000 28 H 4.032679 3.688117 0.000000 29 H 5.602063 4.301310 2.324217 0.000000 30 H 3.019947 3.064686 2.290390 4.234903 0.000000 31 H 2.469255 2.466415 3.813377 5.397024 1.775150 32 H 6.325679 5.800926 4.531357 5.810384 3.418286 33 H 5.873354 5.027883 6.127988 7.234852 4.215256 34 H 2.299069 2.415249 4.872125 5.537360 4.607711 35 H 3.415892 5.037643 4.326033 5.633614 4.903335 31 32 33 34 35 31 H 0.000000 32 H 4.242756 0.000000 33 H 3.437862 3.487296 0.000000 34 H 4.021702 7.843666 7.095253 0.000000 35 H 5.450604 8.131884 8.826878 3.881210 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.112938 -2.039438 -0.725513 2 6 0 4.234928 -0.832341 -0.449749 3 8 0 4.710520 0.301181 -0.368220 4 7 0 2.902301 -1.085447 -0.295042 5 6 0 2.003988 -0.090930 0.297247 6 6 0 1.528278 0.986460 -0.701075 7 6 0 0.600586 1.960870 0.056839 8 6 0 -0.567993 1.204308 0.729235 9 8 0 -0.092206 0.108999 1.511032 10 6 0 0.762344 -0.802093 0.847296 11 8 0 1.174874 -1.761338 1.775392 12 6 0 -1.657608 0.793378 -0.264271 13 8 0 -2.722003 0.174132 0.488641 14 15 0 -3.982257 -0.497963 -0.222510 15 8 0 -4.971458 -1.066700 0.709761 16 8 0 -3.244165 -1.493718 -1.261790 17 8 0 -4.591764 0.626089 -1.229529 18 8 0 1.401999 2.612497 1.031161 19 8 0 2.556872 1.678885 -1.355145 20 1 0 5.703503 -2.260933 0.170498 21 1 0 5.811952 -1.790351 -1.527655 22 1 0 4.546509 -2.933380 -1.003446 23 1 0 2.638594 -2.051908 -0.149798 24 1 0 2.509363 0.400967 1.135258 25 1 0 0.925906 0.486122 -1.477528 26 1 0 0.205415 2.686714 -0.671091 27 1 0 -1.038371 1.865734 1.466149 28 1 0 0.213038 -1.286713 0.017613 29 1 0 0.372122 -2.135338 2.175509 30 1 0 -1.296411 0.089762 -1.018129 31 1 0 -2.046935 1.680271 -0.776975 32 1 0 -3.883707 -2.010867 -1.778348 33 1 0 -5.412534 0.982974 -0.850538 34 1 0 0.883812 3.327698 1.430013 35 1 0 3.399378 1.495324 -0.889066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6714524 0.1572080 0.1460786 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1804.1635709545 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65557414 A.U. after 10 cycles Convg = 0.7885D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000547940 RMS 0.000060202 Step number 45 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 5.28D-02 DXMaxT set to 7.07D-01 Eigenvalues --- -1.35270 0.00000 0.00119 0.00179 0.00237 Eigenvalues --- 0.00366 0.00496 0.00650 0.00923 0.01054 Eigenvalues --- 0.01317 0.01438 0.01549 0.01736 0.02646 Eigenvalues --- 0.02845 0.02987 0.03137 0.04145 0.04511 Eigenvalues --- 0.04602 0.04900 0.05060 0.05355 0.05616 Eigenvalues --- 0.05762 0.06090 0.06272 0.06506 0.06681 Eigenvalues --- 0.06993 0.07303 0.07327 0.07498 0.08051 Eigenvalues --- 0.09264 0.10776 0.11628 0.12881 0.13591 Eigenvalues --- 0.14156 0.14652 0.14855 0.14980 0.15395 Eigenvalues --- 0.15700 0.16029 0.16070 0.16121 0.16227 Eigenvalues --- 0.16382 0.17119 0.17623 0.17867 0.18830 Eigenvalues --- 0.19827 0.20296 0.20676 0.21930 0.22207 Eigenvalues --- 0.23205 0.24540 0.25421 0.25724 0.26499 Eigenvalues --- 0.26790 0.27569 0.27748 0.29877 0.34188 Eigenvalues --- 0.34258 0.34293 0.34308 0.34344 0.34407 Eigenvalues --- 0.34508 0.34586 0.34658 0.34739 0.37795 Eigenvalues --- 0.38648 0.40279 0.41084 0.41472 0.42645 Eigenvalues --- 0.44472 0.50868 0.50964 0.51316 0.51976 Eigenvalues --- 0.58938 0.60801 0.62323 0.72353 0.75599 Eigenvalues --- 0.77076 0.93542 0.99928 1.008071000.00000 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 Eigenvalue 1 out of range, new value = 1.352700 Eigenvector: 1 R1 0.32438 R2 -0.03750 R3 0.01315 R4 -0.02767 R5 -0.08159 R6 0.07826 R7 -0.04116 R8 0.01157 R9 -0.01640 R10 0.10450 R11 -0.01150 R12 -0.08761 R13 -0.08020 R14 -0.00649 R15 -0.02744 R16 0.03022 R17 -0.02249 R18 -0.00481 R19 -0.04296 R20 0.01357 R21 0.00078 R22 -0.03007 R23 0.02566 R24 -0.00350 R25 0.18166 R26 0.04300 R27 -0.01905 R28 0.37837 R29 0.16326 R30 -0.21716 R31 -0.23395 R32 0.40069 R33 0.30669 R34 -0.00353 R35 -0.03324 A1 -0.06328 A2 -0.00283 A3 -0.04478 A4 0.01858 A5 0.07526 A6 0.01982 A7 -0.01453 A8 -0.05469 A9 0.06926 A10 -0.09434 A11 0.08893 A12 0.03225 A13 -0.03824 A14 0.05965 A15 -0.01629 A16 -0.01852 A17 0.03588 A18 -0.02227 A19 0.01547 A20 0.01426 A21 -0.02275 A22 -0.00866 A23 0.00548 A24 -0.00492 A25 0.02916 A26 -0.05411 A27 -0.02705 A28 0.03256 A29 0.00553 A30 0.01138 A31 0.03362 A32 0.00055 A33 -0.01017 A34 -0.05451 A35 0.02851 A36 0.00432 A37 -0.01956 A38 0.00321 A39 0.02897 A40 -0.01948 A41 -0.01307 A42 -0.01420 A43 0.01539 A44 0.05326 A45 -0.00097 A46 -0.02428 A47 -0.00160 A48 0.05611 A49 -0.03524 A50 0.00541 A51 0.13501 A52 -0.10156 A53 0.16744 A54 -0.06945 A55 0.01394 A56 0.04662 A57 -0.04971 A58 0.08600 A59 0.09837 A60 -0.03162 A61 -0.06820 D1 -0.00093 D2 -0.01094 D3 0.01363 D4 0.00362 D5 0.02029 D6 0.01028 D7 0.03760 D8 -0.02999 D9 0.02769 D10 -0.03990 D11 -0.08048 D12 -0.08686 D13 -0.08856 D14 0.00288 D15 -0.00350 D16 -0.00520 D17 0.02683 D18 0.03770 D19 0.02420 D20 -0.01114 D21 -0.00027 D22 -0.01376 D23 0.00620 D24 0.01707 D25 0.00357 D26 0.02972 D27 0.02585 D28 0.00107 D29 0.00807 D30 0.00420 D31 -0.02058 D32 0.02866 D33 0.02479 D34 0.00001 D35 0.00802 D36 0.03064 D37 0.00093 D38 -0.01530 D39 0.00732 D40 -0.02239 D41 -0.00781 D42 0.01481 D43 -0.01490 D44 -0.05045 D45 -0.02595 D46 -0.02702 D47 -0.02513 D48 0.02045 D49 0.02147 D50 0.00294 D51 0.04852 D52 0.04953 D53 -0.03686 D54 0.00872 D55 0.00973 D56 -0.01003 D57 0.01060 D58 0.04752 D59 0.04431 D60 0.02851 D61 0.02452 D62 0.09452 D63 0.04020 D64 0.05073 D65 0.09378 D66 0.03947 D67 0.04999 D68 0.08512 D69 0.03081 D70 0.04133 D71 -0.03520 D72 -0.00607 D73 -0.00347 D74 0.00112 D75 -0.01178 D76 0.00440 D77 -0.00389 D78 -0.00055 D79 0.01820 D80 0.03451 D81 -0.04322 D82 -0.02995 D83 0.00719 D84 -0.00327 D85 -0.03262 D86 0.17102 D87 0.01794 D88 0.02770 Cosine: -0.568 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 2.57545 -1.57545 Cosine: 0.977 > 0.500 Length: 1.727 GDIIS step was calculated using 2 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.06710636 RMS(Int)= 0.00232891 Iteration 2 RMS(Cart)= 0.00417960 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86842 0.00001 -0.00049 -0.00057 -0.00106 2.86736 R2 2.07066 -0.00001 -0.00003 -0.00005 -0.00008 2.07058 R3 2.06499 0.00001 0.00008 0.00012 0.00020 2.06519 R4 2.06769 0.00000 0.00003 0.00002 0.00006 2.06775 R5 2.32805 -0.00000 0.00011 0.00010 0.00021 2.32826 R6 2.57994 -0.00003 -0.00006 0.00006 0.00000 2.57994 R7 2.76885 -0.00011 0.00017 0.00007 0.00024 2.76908 R8 1.91291 -0.00002 -0.00000 -0.00000 -0.00001 1.91290 R9 2.91760 0.00000 -0.00003 -0.00004 -0.00008 2.91753 R10 2.89689 0.00001 -0.00011 -0.00017 -0.00027 2.89661 R11 2.06977 0.00000 -0.00000 -0.00001 -0.00002 2.06976 R12 2.91810 -0.00001 -0.00015 -0.00032 -0.00046 2.91763 R13 2.64917 0.00002 0.00011 0.00011 0.00022 2.64938 R14 2.08391 -0.00001 0.00010 0.00006 0.00016 2.08407 R15 2.92149 0.00001 -0.00016 -0.00007 -0.00023 2.92126 R16 2.68327 -0.00002 -0.00008 -0.00010 -0.00017 2.68310 R17 2.08118 -0.00000 -0.00001 -0.00005 -0.00006 2.08112 R18 2.69727 0.00001 0.00017 0.00030 0.00047 2.69774 R19 2.89269 -0.00001 -0.00019 -0.00034 -0.00053 2.89215 R20 2.07163 0.00001 -0.00000 0.00002 0.00002 2.07165 R21 2.67307 0.00004 0.00025 0.00046 0.00071 2.67378 R22 2.64000 -0.00002 0.00010 0.00010 0.00020 2.64021 R23 2.09151 0.00000 -0.00010 -0.00015 -0.00025 2.09127 R24 1.83642 -0.00000 -0.00001 -0.00003 -0.00004 1.83638 R25 2.72755 -0.00005 -0.00012 -0.00008 -0.00020 2.72735 R26 2.06477 0.00001 0.00006 0.00021 0.00027 2.06505 R27 2.07097 0.00000 -0.00015 -0.00026 -0.00041 2.07056 R28 3.01510 0.00055 -0.00093 -0.00033 -0.00126 3.01384 R29 2.78445 -0.00000 -0.00017 -0.00011 -0.00028 2.78417 R30 3.05669 -0.00044 0.00078 0.00043 0.00121 3.05790 R31 3.07572 -0.00029 0.00049 0.00034 0.00083 3.07654 R32 1.83536 0.00003 -0.00032 -0.00010 -0.00042 1.83494 R33 1.83670 0.00002 -0.00022 -0.00007 -0.00029 1.83641 R34 1.83129 -0.00000 -0.00001 -0.00001 -0.00002 1.83127 R35 1.85226 -0.00002 0.00005 0.00002 0.00007 1.85233 A1 1.90069 0.00002 -0.00004 0.00010 0.00006 1.90075 A2 1.89875 -0.00001 0.00002 0.00003 0.00006 1.89880 A3 1.97841 -0.00002 0.00046 0.00052 0.00098 1.97938 A4 1.87713 -0.00000 -0.00028 -0.00037 -0.00065 1.87648 A5 1.89818 0.00000 -0.00001 -0.00003 -0.00004 1.89814 A6 1.90808 -0.00000 -0.00019 -0.00029 -0.00049 1.90759 A7 2.11814 0.00003 -0.00017 -0.00024 -0.00041 2.11773 A8 2.02392 -0.00001 0.00034 0.00051 0.00085 2.02477 A9 2.14112 -0.00002 -0.00017 -0.00027 -0.00044 2.14068 A10 2.11580 -0.00007 -0.00003 -0.00064 -0.00067 2.11513 A11 2.03482 0.00004 -0.00042 -0.00057 -0.00099 2.03383 A12 2.01564 0.00004 -0.00031 -0.00041 -0.00073 2.01492 A13 1.98359 -0.00003 -0.00028 -0.00044 -0.00072 1.98288 A14 1.90365 0.00003 -0.00025 0.00019 -0.00006 1.90360 A15 1.90840 0.00000 0.00007 0.00011 0.00018 1.90858 A16 1.88197 -0.00000 0.00042 0.00027 0.00069 1.88266 A17 1.90023 0.00001 -0.00025 -0.00045 -0.00070 1.89952 A18 1.88340 -0.00000 0.00033 0.00036 0.00069 1.88410 A19 1.88397 -0.00000 0.00002 -0.00012 -0.00010 1.88386 A20 2.00456 -0.00002 -0.00028 -0.00042 -0.00070 2.00386 A21 1.88281 0.00001 0.00016 0.00033 0.00049 1.88330 A22 1.93705 0.00003 -0.00020 0.00016 -0.00005 1.93700 A23 1.87940 0.00000 0.00005 0.00003 0.00008 1.87948 A24 1.87170 -0.00002 0.00028 0.00006 0.00034 1.87204 A25 1.93775 0.00002 -0.00009 -0.00008 -0.00017 1.93758 A26 1.86220 -0.00001 0.00021 0.00032 0.00054 1.86274 A27 1.88287 -0.00001 0.00021 0.00035 0.00056 1.88343 A28 1.93132 -0.00000 -0.00026 -0.00030 -0.00057 1.93075 A29 1.91642 -0.00001 -0.00007 -0.00023 -0.00030 1.91612 A30 1.93221 0.00000 0.00002 -0.00002 -0.00000 1.93221 A31 1.94099 -0.00001 -0.00011 -0.00015 -0.00026 1.94073 A32 1.96832 0.00001 0.00066 0.00096 0.00162 1.96994 A33 1.89804 -0.00000 -0.00025 -0.00041 -0.00066 1.89738 A34 1.96792 0.00001 -0.00034 -0.00040 -0.00074 1.96718 A35 1.81093 0.00001 0.00022 0.00043 0.00065 1.81158 A36 1.86798 -0.00001 -0.00023 -0.00052 -0.00074 1.86724 A37 2.02487 -0.00001 -0.00023 -0.00050 -0.00074 2.02414 A38 1.93786 -0.00000 0.00022 -0.00002 0.00019 1.93805 A39 1.89414 -0.00000 -0.00017 -0.00016 -0.00034 1.89380 A40 1.91361 0.00000 0.00007 0.00022 0.00029 1.91390 A41 1.88486 0.00000 0.00008 0.00021 0.00029 1.88515 A42 1.91128 -0.00000 -0.00007 -0.00009 -0.00016 1.91113 A43 1.92188 0.00000 -0.00012 -0.00016 -0.00028 1.92160 A44 1.86906 -0.00000 -0.00006 -0.00008 -0.00014 1.86892 A45 1.87710 0.00002 -0.00034 -0.00032 -0.00066 1.87645 A46 1.96640 -0.00001 -0.00098 -0.00126 -0.00224 1.96415 A47 1.91693 -0.00001 0.00122 0.00140 0.00262 1.91955 A48 1.90435 0.00002 0.00159 0.00206 0.00366 1.90801 A49 1.90632 -0.00001 -0.00157 -0.00192 -0.00348 1.90284 A50 1.89210 0.00000 0.00003 -0.00001 0.00002 1.89212 A51 2.13023 -0.00011 0.00043 -0.00015 0.00028 2.13051 A52 1.99419 0.00002 0.00078 0.00143 0.00222 1.99641 A53 1.75714 0.00003 -0.00087 -0.00133 -0.00220 1.75494 A54 1.85527 -0.00004 0.00019 -0.00019 -0.00000 1.85526 A55 2.06604 -0.00002 -0.00026 -0.00035 -0.00061 2.06542 A56 1.98956 0.00003 -0.00023 -0.00046 -0.00069 1.98886 A57 1.77062 -0.00002 0.00033 0.00076 0.00109 1.77171 A58 1.94877 -0.00001 -0.00025 0.00006 -0.00019 1.94858 A59 1.90558 0.00001 -0.00041 -0.00074 -0.00115 1.90444 A60 1.89579 0.00000 0.00003 0.00008 0.00011 1.89590 A61 1.89264 0.00002 0.00016 0.00008 0.00023 1.89288 D1 1.26296 -0.00000 -0.00872 -0.00912 -0.01783 1.24513 D2 -1.87420 -0.00001 -0.00952 -0.01023 -0.01975 -1.89395 D3 -0.77818 -0.00001 -0.00838 -0.00875 -0.01713 -0.79531 D4 2.36784 -0.00002 -0.00918 -0.00986 -0.01904 2.34880 D5 -2.90482 0.00001 -0.00845 -0.00875 -0.01720 -2.92202 D6 0.24120 0.00000 -0.00926 -0.00986 -0.01911 0.22209 D7 2.87121 0.00004 -0.00010 -0.00014 -0.00024 2.87097 D8 0.25299 0.00001 0.00158 0.00332 0.00490 0.25789 D9 -0.26589 0.00003 -0.00091 -0.00127 -0.00218 -0.26807 D10 -2.88411 0.00001 0.00076 0.00220 0.00296 -2.88115 D11 1.43007 -0.00003 0.00123 0.00240 0.00363 1.43370 D12 -2.75284 -0.00003 0.00140 0.00259 0.00399 -2.74885 D13 -0.69701 -0.00002 0.00170 0.00320 0.00490 -0.69212 D14 -2.22952 -0.00001 -0.00046 -0.00107 -0.00153 -2.23105 D15 -0.12925 -0.00001 -0.00029 -0.00088 -0.00117 -0.13042 D16 1.92658 -0.00000 0.00001 -0.00027 -0.00027 1.92631 D17 -3.13820 0.00001 -0.00083 0.00003 -0.00080 -3.13900 D18 -0.96717 0.00004 -0.00128 -0.00016 -0.00144 -0.96861 D19 1.11870 0.00001 -0.00098 -0.00012 -0.00110 1.11760 D20 1.03252 -0.00000 -0.00063 -0.00013 -0.00075 1.03177 D21 -3.07963 0.00002 -0.00108 -0.00031 -0.00139 -3.08102 D22 -0.99376 -0.00001 -0.00078 -0.00027 -0.00105 -0.99481 D23 -1.00658 -0.00000 -0.00112 -0.00046 -0.00157 -1.00815 D24 1.16445 0.00002 -0.00157 -0.00064 -0.00221 1.16224 D25 -3.03286 -0.00000 -0.00127 -0.00060 -0.00187 -3.03473 D26 3.07147 0.00001 0.00112 0.00040 0.00152 3.07299 D27 1.00241 0.00001 0.00100 0.00027 0.00126 1.00367 D28 -1.09744 0.00001 0.00121 0.00043 0.00164 -1.09581 D29 -1.05005 -0.00001 0.00088 0.00015 0.00104 -1.04902 D30 -3.11912 -0.00001 0.00077 0.00002 0.00078 -3.11834 D31 1.06421 -0.00001 0.00098 0.00018 0.00116 1.06537 D32 0.99996 -0.00000 0.00099 -0.00004 0.00094 1.00090 D33 -1.06910 -0.00000 0.00087 -0.00018 0.00069 -1.06842 D34 3.11423 -0.00001 0.00108 -0.00002 0.00106 3.11529 D35 -0.97224 -0.00000 -0.00020 -0.00034 -0.00055 -0.97279 D36 1.13356 0.00000 -0.00044 -0.00056 -0.00100 1.13256 D37 -3.07285 -0.00000 -0.00019 -0.00023 -0.00042 -3.07327 D38 3.09994 0.00000 0.00028 0.00017 0.00045 3.10039 D39 -1.07745 0.00001 0.00005 -0.00004 0.00000 -1.07744 D40 0.99933 0.00000 0.00029 0.00028 0.00058 0.99991 D41 1.05627 0.00001 0.00003 -0.00001 0.00002 1.05628 D42 -3.12112 0.00001 -0.00021 -0.00022 -0.00043 -3.12155 D43 -1.04434 0.00000 0.00004 0.00010 0.00014 -1.04420 D44 -0.24093 -0.00002 0.00255 -0.00010 0.00244 -0.23849 D45 1.90184 -0.00001 0.00220 -0.00046 0.00174 1.90358 D46 -2.33297 -0.00000 0.00232 -0.00030 0.00202 -2.33095 D47 0.89333 0.00001 0.00097 0.00103 0.00200 0.89533 D48 -1.33721 0.00000 0.00099 0.00091 0.00190 -1.33530 D49 2.87690 0.00001 0.00104 0.00123 0.00227 2.87917 D50 -1.17111 0.00000 0.00093 0.00087 0.00180 -1.16931 D51 2.88154 0.00000 0.00095 0.00075 0.00170 2.88324 D52 0.81245 0.00001 0.00099 0.00108 0.00207 0.81453 D53 2.97393 0.00001 0.00113 0.00126 0.00239 2.97632 D54 0.74340 0.00000 0.00115 0.00114 0.00229 0.74569 D55 -1.32568 0.00001 0.00119 0.00147 0.00266 -1.32303 D56 2.98948 -0.00000 -0.00110 -0.00126 -0.00236 2.98712 D57 -1.18379 0.00001 -0.00122 -0.00134 -0.00256 -1.18635 D58 0.94511 0.00000 -0.00148 -0.00185 -0.00333 0.94178 D59 -0.92499 0.00000 -0.00059 -0.00076 -0.00135 -0.92633 D60 1.30577 0.00000 -0.00006 0.00009 0.00003 1.30580 D61 -2.96255 0.00000 -0.00036 -0.00046 -0.00082 -2.96337 D62 -3.08140 0.00003 0.00991 0.01344 0.02335 -3.05805 D63 1.10253 0.00000 0.00875 0.01186 0.02061 1.12314 D64 -1.00861 0.00002 0.00851 0.01174 0.02025 -0.98836 D65 0.98547 0.00003 0.00979 0.01317 0.02297 1.00844 D66 -1.11378 0.00001 0.00864 0.01159 0.02023 -1.09356 D67 3.05827 0.00002 0.00840 0.01147 0.01987 3.07813 D68 -0.99485 0.00002 0.00984 0.01317 0.02301 -0.97184 D69 -3.09411 -0.00000 0.00869 0.01158 0.02027 -3.07384 D70 1.07794 0.00001 0.00845 0.01146 0.01991 1.09785 D71 1.01866 0.00001 -0.00040 0.00014 -0.00026 1.01840 D72 3.09331 0.00001 -0.00044 0.00005 -0.00038 3.09293 D73 -1.09698 0.00001 -0.00058 -0.00007 -0.00064 -1.09762 D74 3.04369 -0.00001 0.00086 0.00115 0.00201 3.04570 D75 0.94142 -0.00001 0.00065 0.00115 0.00180 0.94323 D76 -1.14478 -0.00001 0.00076 0.00122 0.00198 -1.14280 D77 -3.04821 0.00003 0.03864 0.03923 0.07787 -2.97034 D78 -0.91014 0.00003 0.03819 0.03873 0.07692 -0.83321 D79 1.15539 0.00004 0.03825 0.03880 0.07705 1.23243 D80 -3.13142 0.00006 0.01716 0.03018 0.04734 -3.08408 D81 0.91805 0.00006 0.01765 0.03073 0.04838 0.96643 D82 -0.92155 0.00008 0.01755 0.03044 0.04799 -0.87356 D83 3.11954 0.00003 0.00651 0.01002 0.01653 3.13608 D84 0.93367 0.00001 0.00636 0.00944 0.01580 0.94947 D85 -1.25699 -0.00001 0.00656 0.00965 0.01621 -1.24079 D86 -1.84599 -0.00001 -0.00848 -0.01280 -0.02129 -1.86728 D87 0.36667 -0.00000 -0.00748 -0.01141 -0.01889 0.34777 D88 2.60735 -0.00002 -0.00771 -0.01158 -0.01929 2.58805 Item Value Threshold Converged? Maximum Force 0.000548 0.002500 YES RMS Force 0.000060 0.001667 YES Maximum Displacement 0.389556 0.010000 NO RMS Displacement 0.069117 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517341 0.000000 3 O 2.401003 1.232063 0.000000 4 N 2.446040 1.365244 2.279680 0.000000 5 C 3.808741 2.466381 2.813726 1.465336 0.000000 6 C 4.691068 3.271323 3.273029 2.518529 1.543889 7 C 6.080425 4.611777 4.452914 3.833747 2.497118 8 C 6.700978 5.348044 5.466051 4.281272 2.911639 9 O 6.058984 4.842646 5.159839 3.695841 2.430828 10 C 4.788211 3.706015 4.274320 2.442193 1.532822 11 O 4.672140 3.893611 4.617223 2.780108 2.379301 12 C 7.351943 6.114338 6.387569 4.929643 3.807314 13 O 8.250781 7.107882 7.494966 5.834308 4.751219 14 P 9.195270 8.190795 8.702566 6.870277 5.991770 15 O 10.256243 9.301346 9.852129 7.957826 7.070255 16 O 8.272918 7.451615 8.126841 6.123117 5.555271 17 O 9.946812 8.873872 9.265405 7.631778 6.734340 18 O 6.204673 4.699931 4.271915 4.205349 2.864775 19 O 4.555576 3.153891 2.741755 2.979957 2.483117 20 H 1.095704 2.140149 2.792789 3.081218 4.297182 21 H 1.092853 2.136603 2.637118 3.232540 4.548237 22 H 1.094205 2.195200 3.301688 2.572296 4.027824 23 H 2.540806 2.030550 3.142123 1.012264 2.108680 24 H 4.023307 2.645981 2.664062 2.100133 1.095268 25 H 4.947329 3.708211 3.949427 2.787524 2.155640 26 H 6.813603 5.355263 5.107802 4.651975 3.447852 27 H 7.609022 6.225939 6.234059 5.229089 3.801926 28 H 5.012157 4.073789 4.784733 2.714148 2.171527 29 H 5.556876 4.846188 5.584987 3.688453 3.220060 30 H 6.754985 5.633920 6.047425 4.413055 3.553001 31 H 8.053761 6.760326 6.896961 5.675955 4.539743 32 H 8.904532 8.183348 8.912681 6.869301 6.418789 33 H 10.851545 9.747198 10.100742 8.505222 7.539196 34 H 7.165244 5.663459 5.199763 5.150772 3.771780 35 H 3.929948 2.511347 1.848679 2.692949 2.422085 6 7 8 9 10 6 C 0.000000 7 C 1.543945 0.000000 8 C 2.546623 1.545866 0.000000 9 O 2.879543 2.454283 1.427584 0.000000 10 C 2.487043 2.878318 2.410241 1.414903 0.000000 11 O 3.716133 4.139558 3.595869 2.275171 1.397139 12 C 3.221297 2.563382 1.530462 2.463208 3.103278 13 O 4.496185 3.796345 2.398882 2.832960 3.655204 14 P 5.711373 5.206630 3.925524 4.275179 4.834381 15 O 6.970003 6.375251 4.954605 5.091671 5.759995 16 O 5.382610 5.331008 4.255244 4.378239 4.441242 17 O 6.088901 5.510067 4.521702 5.276654 5.844245 18 O 2.379401 1.419834 2.439641 2.952889 3.477468 19 O 1.401994 2.428895 3.785820 4.206878 3.771914 20 H 5.363949 6.627287 7.193615 6.412816 5.205981 21 H 5.166190 6.609657 7.395203 6.903054 5.661997 22 H 4.959388 6.376496 6.801514 6.087145 4.717034 23 H 3.281209 4.504639 4.652688 3.857976 2.464400 24 H 2.162181 2.690506 3.207245 2.646053 2.141027 25 H 1.102841 2.152816 2.759587 3.180971 2.664537 26 H 2.154650 1.101283 2.180611 3.390380 3.845904 27 H 3.471943 2.163064 1.096268 1.996550 3.278260 28 H 2.724187 3.271642 2.705728 2.066869 1.106651 29 H 4.400091 4.617794 3.760054 2.387517 1.921959 30 H 2.986996 2.881990 2.195118 2.790033 2.905127 31 H 3.629503 2.784587 2.165401 3.396089 4.079826 32 H 6.241701 6.257543 5.219756 5.331621 5.320694 33 H 6.892235 6.168849 5.132255 5.910212 6.614652 34 H 3.230789 1.958055 2.666535 3.363967 4.172278 35 H 1.948437 2.991515 4.294871 4.458039 3.904139 11 12 13 14 15 11 O 0.000000 12 C 4.324768 0.000000 13 O 4.559196 1.443252 0.000000 14 P 5.626101 2.659090 1.594854 0.000000 15 O 6.300603 3.923118 2.579636 1.473320 0.000000 16 O 5.182033 2.979477 2.471259 1.618170 2.655675 17 O 6.853060 3.069956 2.579038 1.628035 2.601696 18 O 4.440406 3.788319 4.817273 6.340796 7.362836 19 O 4.851769 4.443291 5.797112 6.974413 8.283381 20 H 4.842157 7.987591 8.804961 9.818340 10.791002 21 H 5.689486 7.995148 8.997214 9.915845 11.051519 22 H 4.515226 7.273912 8.065511 8.855602 9.875282 23 H 2.435562 5.151416 5.860374 6.753147 7.745987 24 H 2.620210 4.413230 5.287586 6.666331 7.648086 25 H 3.963265 2.870404 4.167614 5.143914 6.491320 26 H 5.168401 2.689372 4.022792 5.291528 6.537886 27 H 4.261704 2.127053 2.566655 4.139735 4.954759 28 H 2.058966 2.810385 3.335792 4.231012 5.257642 29 H 0.971773 4.318170 4.236980 5.182991 5.669155 30 H 4.148361 1.092775 2.078644 2.836605 4.220212 31 H 5.357694 1.095692 2.077134 2.996291 4.280589 32 H 5.981883 3.902462 3.353871 2.172670 2.879769 33 H 7.580706 3.785238 3.120607 2.151998 2.608751 34 H 5.108412 3.970325 4.872999 6.413659 7.348238 35 H 4.757894 5.144121 6.419979 7.659656 8.908514 16 17 18 19 20 16 O 0.000000 17 O 2.514053 0.000000 18 O 6.585125 6.731160 0.000000 19 O 6.612393 7.164558 2.810994 0.000000 20 H 8.966853 10.674350 6.559044 5.266076 0.000000 21 H 8.956794 10.539841 6.736604 4.756057 1.765116 22 H 7.796443 9.662593 6.691447 5.040810 1.780123 23 H 5.869509 7.656829 4.967193 3.921270 3.100763 24 H 6.413211 7.443887 2.474926 2.797356 4.272478 25 H 4.617886 5.426084 3.323114 2.024692 5.756702 26 H 5.502297 5.260809 2.081957 2.648745 7.446690 27 H 4.830528 4.694894 2.588269 4.573311 8.017706 28 H 3.552932 5.207968 4.200068 4.023118 5.588290 29 H 4.819335 6.555106 4.989850 5.637767 5.709195 30 H 2.529945 3.242441 4.229915 4.193075 7.480503 31 H 3.522051 2.814949 4.003256 4.626373 8.739915 32 H 0.971010 2.778863 7.536044 7.421964 9.624880 33 H 3.314152 0.971786 7.302944 7.959831 11.551988 34 H 6.884439 6.720265 0.969069 3.642876 7.489000 35 H 7.266432 7.983664 2.989311 0.980210 4.527606 21 22 23 24 25 21 H 0.000000 22 H 1.783801 0.000000 23 H 3.463471 2.265227 0.000000 24 H 4.773996 4.450031 2.771853 0.000000 25 H 5.382196 5.007633 3.337347 3.056354 0.000000 26 H 7.221243 7.112583 5.351991 3.713923 2.452262 27 H 8.318904 7.765160 5.610449 3.854620 3.797544 28 H 5.822225 4.744868 2.547517 3.061424 2.429047 29 H 6.584635 5.297566 3.246826 3.476607 4.531901 30 H 7.359149 6.573545 4.552465 4.380447 2.312471 31 H 8.600001 8.037363 6.009307 5.098282 3.261613 32 H 9.558467 8.346354 6.547874 7.313334 5.406639 33 H 11.460736 10.584816 8.539008 8.180820 6.297111 34 H 7.696284 7.650379 5.874798 3.361339 4.065674 35 H 4.123139 4.578946 3.701048 2.464910 2.735458 26 27 28 29 30 26 H 0.000000 27 H 2.603587 0.000000 28 H 4.034382 3.688165 0.000000 29 H 5.602948 4.303786 2.323149 0.000000 30 H 3.036814 3.062749 2.275247 4.216373 0.000000 31 H 2.462813 2.475329 3.804670 5.396994 1.775104 32 H 6.374134 5.779025 4.376831 5.582169 3.409060 33 H 5.878669 5.121056 6.050818 7.222391 4.120832 34 H 2.297938 2.415798 4.872499 5.537752 4.614678 35 H 3.417260 5.038309 4.326377 5.632327 4.910969 31 32 33 34 35 31 H 0.000000 32 H 4.332417 0.000000 33 H 3.438014 3.473250 0.000000 34 H 4.025658 7.836670 7.179503 0.000000 35 H 5.438665 8.089428 8.779594 3.882404 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.079618 -2.074163 -0.707276 2 6 0 4.213923 -0.857130 -0.439459 3 8 0 4.701582 0.271699 -0.362548 4 7 0 2.877918 -1.094214 -0.288554 5 6 0 1.989806 -0.086466 0.297031 6 6 0 1.527051 0.989394 -0.708939 7 6 0 0.608391 1.977948 0.041121 8 6 0 -0.569335 1.237690 0.715423 9 8 0 -0.106035 0.143560 1.506768 10 6 0 0.740569 -0.781001 0.850718 11 8 0 1.142866 -1.737544 1.786228 12 6 0 -1.661036 0.829097 -0.276320 13 8 0 -2.745443 0.255103 0.483661 14 15 0 -3.965860 -0.495666 -0.216687 15 8 0 -5.015325 -0.948922 0.712749 16 8 0 -3.171790 -1.609640 -1.080974 17 8 0 -4.504216 0.500258 -1.386648 18 8 0 1.413928 2.626752 1.013794 19 8 0 2.564668 1.667003 -1.364519 20 1 0 5.679444 -2.286407 0.184761 21 1 0 5.771165 -1.842121 -1.521062 22 1 0 4.504454 -2.968485 -0.965458 23 1 0 2.603898 -2.056691 -0.136138 24 1 0 2.500113 0.406039 1.131679 25 1 0 0.920991 0.490785 -1.483755 26 1 0 0.222026 2.703780 -0.691486 27 1 0 -1.035237 1.909645 1.445639 28 1 0 0.187367 -1.266447 0.024289 29 1 0 0.336007 -2.101938 2.186899 30 1 0 -1.308597 0.100377 -1.010425 31 1 0 -2.028497 1.710885 -0.812940 32 1 0 -3.781283 -2.175815 -1.581798 33 1 0 -5.352664 0.885654 -1.111015 34 1 0 0.903039 3.351021 1.405612 35 1 0 3.404444 1.475834 -0.896499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6675091 0.1586436 0.1470611 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1806.1589249557 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65559773 A.U. after 12 cycles Convg = 0.5429D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000680349 RMS 0.000087916 Step number 46 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.82D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00000 0.00114 0.00183 0.00254 0.00357 Eigenvalues --- 0.00471 0.00621 0.00800 0.00950 0.01294 Eigenvalues --- 0.01367 0.01447 0.01725 0.02016 0.02860 Eigenvalues --- 0.02993 0.03130 0.04050 0.04498 0.04600 Eigenvalues --- 0.04901 0.05012 0.05359 0.05595 0.05772 Eigenvalues --- 0.05996 0.06205 0.06499 0.06662 0.06982 Eigenvalues --- 0.07151 0.07320 0.07434 0.08041 0.09271 Eigenvalues --- 0.10743 0.11642 0.12817 0.13418 0.14173 Eigenvalues --- 0.14449 0.14869 0.14969 0.15376 0.15781 Eigenvalues --- 0.16036 0.16070 0.16119 0.16185 0.16375 Eigenvalues --- 0.16684 0.17049 0.17865 0.18889 0.19761 Eigenvalues --- 0.20314 0.20566 0.21814 0.22142 0.22953 Eigenvalues --- 0.24875 0.25288 0.25639 0.26374 0.26847 Eigenvalues --- 0.27452 0.27585 0.29472 0.34190 0.34243 Eigenvalues --- 0.34291 0.34306 0.34345 0.34399 0.34482 Eigenvalues --- 0.34568 0.34652 0.34725 0.37826 0.38568 Eigenvalues --- 0.39670 0.40802 0.41096 0.41519 0.43880 Eigenvalues --- 0.46801 0.50893 0.50965 0.51372 0.58866 Eigenvalues --- 0.60671 0.62324 0.71934 0.72439 0.77045 Eigenvalues --- 0.93529 0.98628 1.00009 1.465851000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.42355 0.57645 Cosine: 0.639 > 0.500 Length: 0.860 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.01915973 RMS(Int)= 0.00023013 Iteration 2 RMS(Cart)= 0.00033580 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86736 0.00025 0.00061 -0.00018 0.00043 2.86779 R2 2.07058 -0.00003 0.00005 -0.00004 0.00000 2.07058 R3 2.06519 0.00001 -0.00011 0.00006 -0.00006 2.06514 R4 2.06775 -0.00001 -0.00003 0.00002 -0.00001 2.06773 R5 2.32826 -0.00009 -0.00012 0.00006 -0.00006 2.32820 R6 2.57994 0.00004 -0.00000 -0.00009 -0.00010 2.57984 R7 2.76908 -0.00013 -0.00014 -0.00011 -0.00025 2.76884 R8 1.91290 0.00000 0.00000 -0.00004 -0.00004 1.91286 R9 2.91753 0.00005 0.00004 0.00011 0.00015 2.91768 R10 2.89661 0.00005 0.00016 -0.00005 0.00011 2.89672 R11 2.06976 -0.00001 0.00001 -0.00004 -0.00003 2.06973 R12 2.91763 -0.00001 0.00027 -0.00005 0.00021 2.91785 R13 2.64938 -0.00003 -0.00012 0.00013 0.00001 2.64939 R14 2.08407 -0.00001 -0.00009 0.00002 -0.00007 2.08400 R15 2.92126 0.00001 0.00013 -0.00007 0.00006 2.92132 R16 2.68310 0.00001 0.00010 -0.00007 0.00003 2.68313 R17 2.08112 -0.00001 0.00003 0.00000 0.00004 2.08116 R18 2.69774 -0.00001 -0.00027 0.00004 -0.00024 2.69751 R19 2.89215 -0.00001 0.00031 -0.00007 0.00023 2.89239 R20 2.07165 0.00001 -0.00001 0.00003 0.00002 2.07167 R21 2.67378 -0.00004 -0.00041 0.00025 -0.00015 2.67363 R22 2.64021 -0.00004 -0.00012 0.00003 -0.00009 2.64012 R23 2.09127 0.00001 0.00014 -0.00009 0.00005 2.09132 R24 1.83638 0.00000 0.00002 -0.00000 0.00002 1.83640 R25 2.72735 0.00007 0.00011 -0.00014 -0.00002 2.72733 R26 2.06505 0.00002 -0.00016 -0.00002 -0.00018 2.06486 R27 2.07056 0.00001 0.00024 -0.00003 0.00021 2.07077 R28 3.01384 0.00068 0.00073 0.00007 0.00080 3.01464 R29 2.78417 0.00016 0.00016 -0.00007 0.00009 2.78426 R30 3.05790 -0.00054 -0.00070 0.00013 -0.00057 3.05733 R31 3.07654 -0.00043 -0.00048 -0.00009 -0.00057 3.07597 R32 1.83494 0.00027 0.00024 -0.00012 0.00012 1.83507 R33 1.83641 0.00017 0.00017 -0.00011 0.00006 1.83647 R34 1.83127 -0.00000 0.00001 0.00000 0.00002 1.83129 R35 1.85233 -0.00005 -0.00004 0.00000 -0.00004 1.85229 A1 1.90075 -0.00003 -0.00003 -0.00004 -0.00007 1.90068 A2 1.89880 -0.00001 -0.00003 -0.00002 -0.00006 1.89875 A3 1.97938 -0.00005 -0.00056 0.00021 -0.00035 1.97903 A4 1.87648 0.00002 0.00037 -0.00014 0.00023 1.87671 A5 1.89814 0.00006 0.00002 0.00010 0.00013 1.89827 A6 1.90759 0.00002 0.00028 -0.00013 0.00016 1.90774 A7 2.11773 0.00004 0.00023 -0.00006 0.00018 2.11791 A8 2.02477 -0.00009 -0.00049 0.00013 -0.00036 2.02441 A9 2.14068 0.00005 0.00025 -0.00007 0.00018 2.14086 A10 2.11513 -0.00008 0.00039 0.00004 0.00043 2.11556 A11 2.03383 0.00008 0.00057 0.00014 0.00072 2.03454 A12 2.01492 0.00002 0.00042 0.00024 0.00066 2.01558 A13 1.98288 0.00002 0.00041 -0.00006 0.00035 1.98323 A14 1.90360 0.00000 0.00003 0.00008 0.00011 1.90371 A15 1.90858 -0.00002 -0.00010 -0.00007 -0.00017 1.90841 A16 1.88266 -0.00001 -0.00040 0.00016 -0.00023 1.88243 A17 1.89952 0.00001 0.00040 -0.00005 0.00036 1.89988 A18 1.88410 -0.00000 -0.00040 -0.00005 -0.00045 1.88365 A19 1.88386 -0.00000 0.00006 0.00013 0.00019 1.88405 A20 2.00386 -0.00001 0.00040 -0.00015 0.00025 2.00411 A21 1.88330 -0.00000 -0.00028 0.00004 -0.00025 1.88305 A22 1.93700 0.00002 0.00003 0.00024 0.00027 1.93727 A23 1.87948 0.00001 -0.00005 -0.00005 -0.00010 1.87938 A24 1.87204 -0.00002 -0.00020 -0.00021 -0.00040 1.87164 A25 1.93758 0.00001 0.00010 -0.00008 0.00002 1.93760 A26 1.86274 -0.00006 -0.00031 0.00009 -0.00022 1.86252 A27 1.88343 0.00000 -0.00032 0.00007 -0.00025 1.88318 A28 1.93075 0.00005 0.00033 0.00001 0.00034 1.93109 A29 1.91612 0.00001 0.00017 -0.00004 0.00014 1.91625 A30 1.93221 0.00000 0.00000 -0.00005 -0.00005 1.93216 A31 1.94073 0.00001 0.00015 0.00006 0.00021 1.94094 A32 1.96994 0.00001 -0.00093 0.00033 -0.00061 1.96933 A33 1.89738 0.00003 0.00038 -0.00002 0.00036 1.89774 A34 1.96718 -0.00002 0.00043 -0.00036 0.00007 1.96725 A35 1.81158 -0.00000 -0.00037 0.00008 -0.00029 1.81129 A36 1.86724 -0.00002 0.00043 -0.00011 0.00032 1.86755 A37 2.02414 0.00004 0.00042 -0.00007 0.00036 2.02450 A38 1.93805 -0.00000 -0.00011 -0.00013 -0.00024 1.93782 A39 1.89380 0.00004 0.00019 0.00001 0.00021 1.89401 A40 1.91390 -0.00001 -0.00017 0.00023 0.00006 1.91397 A41 1.88515 -0.00003 -0.00017 -0.00000 -0.00017 1.88498 A42 1.91113 -0.00000 0.00009 -0.00010 -0.00001 1.91112 A43 1.92160 0.00000 0.00016 -0.00002 0.00014 1.92174 A44 1.86892 0.00003 0.00008 -0.00009 -0.00001 1.86891 A45 1.87645 -0.00005 0.00038 -0.00034 0.00004 1.87649 A46 1.96415 0.00006 0.00129 -0.00065 0.00064 1.96479 A47 1.91955 -0.00006 -0.00151 0.00059 -0.00092 1.91864 A48 1.90801 -0.00004 -0.00211 0.00126 -0.00085 1.90716 A49 1.90284 0.00010 0.00201 -0.00084 0.00116 1.90400 A50 1.89212 -0.00001 -0.00001 -0.00003 -0.00004 1.89208 A51 2.13051 -0.00006 -0.00016 0.00030 0.00014 2.13065 A52 1.99641 -0.00009 -0.00128 0.00005 -0.00123 1.99517 A53 1.75494 0.00015 0.00127 -0.00028 0.00099 1.75593 A54 1.85526 -0.00003 0.00000 0.00058 0.00058 1.85584 A55 2.06542 0.00005 0.00035 0.00025 0.00061 2.06603 A56 1.98886 0.00008 0.00040 -0.00010 0.00030 1.98916 A57 1.77171 -0.00016 -0.00063 -0.00052 -0.00114 1.77057 A58 1.94858 -0.00002 0.00011 -0.00005 0.00006 1.94864 A59 1.90444 0.00007 0.00066 -0.00005 0.00061 1.90505 A60 1.89590 -0.00002 -0.00006 0.00003 -0.00004 1.89587 A61 1.89288 -0.00004 -0.00014 0.00016 0.00002 1.89290 D1 1.24513 -0.00000 0.01028 -0.00543 0.00485 1.24998 D2 -1.89395 -0.00001 0.01138 -0.00572 0.00566 -1.88829 D3 -0.79531 -0.00001 0.00987 -0.00522 0.00465 -0.79066 D4 2.34880 -0.00001 0.01098 -0.00552 0.00546 2.35426 D5 -2.92202 0.00001 0.00991 -0.00519 0.00473 -2.91729 D6 0.22209 0.00001 0.01102 -0.00548 0.00554 0.22763 D7 2.87097 0.00003 0.00014 0.00091 0.00104 2.87201 D8 0.25789 -0.00003 -0.00282 -0.00004 -0.00287 0.25502 D9 -0.26807 0.00003 0.00126 0.00061 0.00187 -0.26621 D10 -2.88115 -0.00003 -0.00170 -0.00034 -0.00205 -2.88320 D11 1.43370 -0.00008 -0.00209 0.00042 -0.00168 1.43203 D12 -2.74885 -0.00008 -0.00230 0.00063 -0.00167 -2.75051 D13 -0.69212 -0.00010 -0.00282 0.00058 -0.00225 -0.69436 D14 -2.23105 -0.00001 0.00088 0.00133 0.00221 -2.22884 D15 -0.13042 -0.00001 0.00067 0.00155 0.00222 -0.12820 D16 1.92631 -0.00002 0.00015 0.00149 0.00164 1.92795 D17 -3.13900 0.00001 0.00046 -0.00003 0.00044 -3.13857 D18 -0.96861 0.00004 0.00083 0.00028 0.00111 -0.96750 D19 1.11760 0.00001 0.00063 -0.00005 0.00058 1.11818 D20 1.03177 0.00000 0.00043 -0.00020 0.00024 1.03201 D21 -3.08102 0.00003 0.00080 0.00011 0.00091 -3.08011 D22 -0.99481 -0.00000 0.00061 -0.00022 0.00038 -0.99443 D23 -1.00815 0.00001 0.00091 -0.00020 0.00071 -1.00744 D24 1.16224 0.00003 0.00128 0.00011 0.00138 1.16362 D25 -3.03473 0.00000 0.00108 -0.00022 0.00086 -3.03388 D26 3.07299 -0.00000 -0.00088 0.00013 -0.00074 3.07225 D27 1.00367 0.00001 -0.00073 0.00021 -0.00052 1.00315 D28 -1.09581 -0.00002 -0.00094 0.00009 -0.00086 -1.09667 D29 -1.04902 0.00002 -0.00060 0.00021 -0.00039 -1.04941 D30 -3.11834 0.00003 -0.00045 0.00028 -0.00017 -3.11851 D31 1.06537 -0.00000 -0.00067 0.00016 -0.00051 1.06486 D32 1.00090 0.00002 -0.00054 0.00021 -0.00034 1.00056 D33 -1.06842 0.00003 -0.00040 0.00028 -0.00012 -1.06853 D34 3.11529 0.00000 -0.00061 0.00016 -0.00046 3.11483 D35 -0.97279 0.00000 0.00031 0.00018 0.00050 -0.97229 D36 1.13256 0.00002 0.00058 0.00021 0.00078 1.13334 D37 -3.07327 -0.00001 0.00024 0.00023 0.00048 -3.07280 D38 3.10039 -0.00001 -0.00026 0.00012 -0.00014 3.10025 D39 -1.07744 0.00001 -0.00000 0.00015 0.00014 -1.07730 D40 0.99991 -0.00002 -0.00033 0.00017 -0.00016 0.99975 D41 1.05628 -0.00000 -0.00001 0.00026 0.00025 1.05654 D42 -3.12155 0.00002 0.00025 0.00029 0.00054 -3.12101 D43 -1.04420 -0.00001 -0.00008 0.00031 0.00023 -1.04397 D44 -0.23849 -0.00004 -0.00141 -0.00152 -0.00293 -0.24142 D45 1.90358 -0.00003 -0.00100 -0.00128 -0.00228 1.90130 D46 -2.33095 -0.00002 -0.00116 -0.00133 -0.00249 -2.33344 D47 0.89533 -0.00003 -0.00115 0.00014 -0.00101 0.89432 D48 -1.33530 -0.00002 -0.00110 0.00031 -0.00079 -1.33609 D49 2.87917 -0.00001 -0.00131 0.00026 -0.00105 2.87812 D50 -1.16931 0.00002 -0.00104 0.00007 -0.00097 -1.17028 D51 2.88324 0.00003 -0.00098 0.00024 -0.00075 2.88249 D52 0.81453 0.00003 -0.00119 0.00019 -0.00101 0.81352 D53 2.97632 -0.00002 -0.00138 0.00015 -0.00123 2.97510 D54 0.74569 -0.00001 -0.00132 0.00032 -0.00100 0.74469 D55 -1.32303 -0.00000 -0.00153 0.00027 -0.00126 -1.32428 D56 2.98712 0.00000 0.00136 0.00080 0.00216 2.98928 D57 -1.18635 -0.00000 0.00147 0.00077 0.00224 -1.18411 D58 0.94178 0.00004 0.00192 0.00069 0.00261 0.94438 D59 -0.92633 0.00003 0.00078 -0.00031 0.00046 -0.92587 D60 1.30580 0.00003 -0.00002 -0.00011 -0.00013 1.30567 D61 -2.96337 -0.00000 0.00047 -0.00037 0.00011 -2.96326 D62 -3.05805 -0.00004 -0.01346 0.00346 -0.01000 -3.06805 D63 1.12314 0.00001 -0.01188 0.00252 -0.00936 1.11378 D64 -0.98836 0.00002 -0.01167 0.00258 -0.00909 -0.99745 D65 1.00844 -0.00004 -0.01324 0.00341 -0.00983 0.99861 D66 -1.09356 0.00000 -0.01166 0.00247 -0.00919 -1.10275 D67 3.07813 0.00002 -0.01145 0.00253 -0.00892 3.06921 D68 -0.97184 -0.00001 -0.01326 0.00356 -0.00970 -0.98155 D69 -3.07384 0.00003 -0.01168 0.00262 -0.00906 -3.08290 D70 1.09785 0.00005 -0.01148 0.00268 -0.00880 1.08905 D71 1.01840 -0.00002 0.00015 0.00005 0.00020 1.01860 D72 3.09293 0.00001 0.00022 -0.00001 0.00021 3.09314 D73 -1.09762 -0.00000 0.00037 -0.00009 0.00028 -1.09734 D74 3.04570 -0.00001 -0.00116 -0.00041 -0.00157 3.04413 D75 0.94323 -0.00002 -0.00104 -0.00026 -0.00130 0.94192 D76 -1.14280 0.00000 -0.00114 -0.00013 -0.00128 -1.14408 D77 -2.97034 0.00004 -0.04489 0.03511 -0.00978 -2.98012 D78 -0.83321 0.00006 -0.04434 0.03486 -0.00949 -0.84270 D79 1.23243 0.00008 -0.04441 0.03506 -0.00935 1.22308 D80 -3.08408 -0.00004 -0.02729 0.00462 -0.02267 -3.10676 D81 0.96643 -0.00016 -0.02789 0.00448 -0.02341 0.94302 D82 -0.87356 -0.00003 -0.02766 0.00497 -0.02269 -0.89625 D83 3.13608 0.00004 -0.00953 0.00953 -0.00000 3.13607 D84 0.94947 0.00001 -0.00911 0.00953 0.00043 0.94990 D85 -1.24079 0.00001 -0.00934 0.00992 0.00058 -1.24021 D86 -1.86728 0.00008 0.01227 -0.00192 0.01035 -1.85692 D87 0.34777 -0.00001 0.01089 -0.00148 0.00941 0.35719 D88 2.58805 -0.00002 0.01112 -0.00160 0.00952 2.59758 Item Value Threshold Converged? Maximum Force 0.000680 0.002500 YES RMS Force 0.000088 0.001667 YES Maximum Displacement 0.091886 0.010000 NO RMS Displacement 0.019229 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517571 0.000000 3 O 2.401300 1.232031 0.000000 4 N 2.445925 1.365194 2.279719 0.000000 5 C 3.808897 2.466524 2.814055 1.465206 0.000000 6 C 4.690871 3.271073 3.272967 2.518777 1.543970 7 C 6.080585 4.611816 4.453039 3.834070 2.497443 8 C 6.701220 5.348178 5.466185 4.281534 2.911740 9 O 6.059166 4.842742 5.160007 3.695601 2.430613 10 C 4.788605 3.706448 4.274857 2.442230 1.532877 11 O 4.673222 3.894697 4.618405 2.780123 2.379488 12 C 7.352398 6.114718 6.387843 4.930469 3.807652 13 O 8.242194 7.100629 7.489525 5.826429 4.744834 14 P 9.193344 8.189409 8.701608 6.869128 5.991041 15 O 10.228462 9.278675 9.834572 7.934058 7.052308 16 O 8.281058 7.456678 8.127377 6.131579 5.562824 17 O 9.980557 8.903997 9.292254 7.662095 6.756788 18 O 6.205049 4.700012 4.271864 4.205588 2.865395 19 O 4.555062 3.153367 2.741639 2.980091 2.483391 20 H 1.095706 2.140298 2.794847 3.078851 4.295718 21 H 1.092823 2.136741 2.636048 3.233933 4.549179 22 H 1.094198 2.195154 3.301393 2.572310 4.028116 23 H 2.540791 2.030924 3.142582 1.012244 2.108967 24 H 4.024119 2.646746 2.665244 2.099883 1.095253 25 H 4.946891 3.707873 3.949330 2.787896 2.155498 26 H 6.813374 5.354998 5.107742 4.652153 3.448009 27 H 7.609014 6.225805 6.233948 5.228973 3.801760 28 H 5.012571 4.074258 4.785179 2.714709 2.171644 29 H 5.558509 4.847528 5.586140 3.688919 3.220151 30 H 6.756317 5.634410 6.046369 4.415323 3.554274 31 H 8.060152 6.766379 6.902768 5.682243 4.544336 32 H 8.917074 8.191847 8.915719 6.881432 6.428770 33 H 10.877546 9.770174 10.121853 8.527308 7.553238 34 H 7.165523 5.663488 5.199958 5.150656 3.771828 35 H 3.931269 2.512376 1.849528 2.694353 2.422842 6 7 8 9 10 6 C 0.000000 7 C 1.544058 0.000000 8 C 2.546761 1.545898 0.000000 9 O 2.879306 2.454383 1.427459 0.000000 10 C 2.486941 2.878568 2.410336 1.414822 0.000000 11 O 3.716172 4.139885 3.595708 2.274927 1.397093 12 C 3.221382 2.562996 1.530586 2.463266 3.103519 13 O 4.492462 3.796562 2.399010 2.827805 3.646558 14 P 5.710430 5.206942 3.926926 4.276096 4.833610 15 O 6.960064 6.374574 4.953098 5.078499 5.737600 16 O 5.372845 5.321725 4.257851 4.399200 4.461560 17 O 6.112780 5.521254 4.526751 5.283290 5.862939 18 O 2.379315 1.419849 2.439962 2.953943 3.478561 19 O 1.401999 2.429216 3.786085 4.206910 3.771956 20 H 5.363134 6.626794 7.192137 6.410680 5.203729 21 H 5.167205 6.610525 7.396464 6.904001 5.663504 22 H 4.958052 6.376019 6.801778 6.088153 4.718167 23 H 3.281031 4.504988 4.653174 3.858399 2.464939 24 H 2.162505 2.690823 3.206748 2.645253 2.140730 25 H 1.102803 2.152814 2.759750 3.180446 2.663957 26 H 2.154573 1.101302 2.180753 3.390415 3.845847 27 H 3.472149 2.163368 1.096279 1.996229 3.278095 28 H 2.723839 3.271508 2.705799 2.066815 1.106677 29 H 4.399944 4.617549 3.759279 2.386694 1.921921 30 H 2.983670 2.877770 2.195604 2.794522 2.910066 31 H 3.635617 2.787288 2.164925 3.395514 4.082362 32 H 6.233689 6.248844 5.222644 5.352890 5.343019 33 H 6.913347 6.177744 5.130946 5.904555 6.621564 34 H 3.230889 1.958051 2.665850 3.363690 4.172284 35 H 1.948441 2.990848 4.294489 4.457873 3.904741 11 12 13 14 15 11 O 0.000000 12 C 4.324765 0.000000 13 O 4.549121 1.443239 0.000000 14 P 5.625033 2.659557 1.595276 0.000000 15 O 6.271389 3.923204 2.579014 1.473367 0.000000 16 O 5.215389 2.968672 2.472365 1.617868 2.655930 17 O 6.868953 3.082005 2.579695 1.627735 2.601729 18 O 4.441860 3.788227 4.818917 6.342337 7.364168 19 O 4.852135 4.443154 5.794368 6.973080 8.275460 20 H 4.839833 7.986096 8.793885 9.813994 10.759290 21 H 5.691202 7.997368 8.990899 9.916010 11.027358 22 H 4.518256 7.273876 8.055744 8.852970 9.844035 23 H 2.436700 5.152045 5.850810 6.751341 7.716809 24 H 2.620104 4.413028 5.282062 6.665803 7.632133 25 H 3.962732 2.870573 4.162614 5.141966 6.479317 26 H 5.168462 2.688533 4.025177 5.291379 6.543178 27 H 4.261107 2.127406 2.571606 4.142843 4.961680 28 H 2.059046 2.810594 3.325138 4.229099 5.231573 29 H 0.971784 4.317852 4.225951 5.182073 5.637105 30 H 4.154566 1.092679 2.077949 2.839655 4.216515 31 H 5.359004 1.095804 2.078046 2.993648 4.286637 32 H 6.018399 3.893550 3.354943 2.172483 2.880354 33 H 7.581140 3.795428 3.117133 2.152173 2.610964 34 H 5.108539 3.969464 4.876092 6.415025 7.354462 35 H 4.759047 5.143909 6.416457 7.658714 8.898164 16 17 18 19 20 16 O 0.000000 17 O 2.512411 0.000000 18 O 6.583106 6.736127 0.000000 19 O 6.595588 7.189816 2.811065 0.000000 20 H 8.977868 10.702613 6.559354 5.266385 0.000000 21 H 8.961556 10.578492 6.736550 4.756319 1.765241 22 H 7.806388 9.698065 6.691841 5.038347 1.780199 23 H 5.884577 7.687980 4.968141 3.920779 3.097790 24 H 6.424005 7.459853 2.475770 2.798567 4.272066 25 H 4.600498 5.457315 3.322982 2.024374 5.755262 26 H 5.480654 5.271452 2.081949 2.648837 7.446244 27 H 4.836190 4.687612 2.588634 4.573824 8.015986 28 H 3.569930 5.234045 4.200679 4.022634 5.585908 29 H 4.862024 6.567030 4.990593 5.637915 5.707108 30 H 2.517446 3.271568 4.227141 4.187725 7.480489 31 H 3.496514 2.820358 4.004033 4.632949 8.744008 32 H 0.971075 2.776874 7.534083 7.406136 9.640526 33 H 3.315174 0.971816 7.302989 7.985387 11.570438 34 H 6.880949 6.717305 0.969077 3.643818 7.489096 35 H 7.256690 8.008050 2.987746 0.980191 4.529870 21 22 23 24 25 21 H 0.000000 22 H 1.783870 0.000000 23 H 3.465028 2.265844 0.000000 24 H 4.774630 4.451504 2.772491 0.000000 25 H 5.383906 5.005447 3.336640 3.056387 0.000000 26 H 7.221954 7.111072 5.351836 3.714365 2.451958 27 H 8.319622 7.765458 5.610734 3.853699 3.797895 28 H 5.824518 4.745436 2.548000 3.061264 2.428143 29 H 6.587054 5.301505 3.248609 3.475978 4.531415 30 H 7.361576 6.574937 4.556014 4.381245 2.308202 31 H 8.608899 8.042926 6.014842 5.101133 3.269626 32 H 9.567390 8.361378 6.567474 7.326171 5.391771 33 H 11.493767 10.612270 8.560228 8.186969 6.327401 34 H 7.696295 7.650612 5.875206 3.361350 4.065706 35 H 4.124539 4.578904 3.702269 2.466087 2.735836 26 27 28 29 30 26 H 0.000000 27 H 2.604532 0.000000 28 H 4.033723 3.688124 0.000000 29 H 5.602460 4.302337 2.323720 0.000000 30 H 3.029114 3.063437 2.281249 4.224021 0.000000 31 H 2.466077 2.471592 3.808273 5.396651 1.775092 32 H 6.352407 5.784005 4.396491 5.628030 3.400504 33 H 5.892640 5.106279 6.066496 7.216795 4.147258 34 H 2.298762 2.415023 4.872219 5.536906 4.611110 35 H 3.416365 5.037654 4.326917 5.633183 4.907382 31 32 33 34 35 31 H 0.000000 32 H 4.308212 0.000000 33 H 3.448849 3.476078 0.000000 34 H 4.024159 7.832592 7.171910 0.000000 35 H 5.444247 8.081087 8.801802 3.881452 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.080105 -2.074104 -0.707810 2 6 0 4.214429 -0.856809 -0.439824 3 8 0 4.701877 0.272136 -0.363797 4 7 0 2.878817 -1.094484 -0.286832 5 6 0 1.990341 -0.086695 0.297805 6 6 0 1.526945 0.988464 -0.708744 7 6 0 0.608307 1.977568 0.040851 8 6 0 -0.568745 1.237618 0.716738 9 8 0 -0.104966 0.143761 1.507954 10 6 0 0.741224 -0.781142 0.852030 11 8 0 1.143491 -1.737269 1.787910 12 6 0 -1.661035 0.828825 -0.274465 13 8 0 -2.739352 0.242657 0.484864 14 15 0 -3.964178 -0.499906 -0.217493 15 8 0 -4.990849 -0.993564 0.716883 16 8 0 -3.175116 -1.576530 -1.131692 17 8 0 -4.534884 0.525239 -1.345720 18 8 0 1.414541 2.627883 1.011958 19 8 0 2.563918 1.665438 -1.366007 20 1 0 5.676971 -2.288822 0.185621 21 1 0 5.774165 -1.840768 -1.519042 22 1 0 4.504695 -2.967190 -0.969669 23 1 0 2.604618 -2.057093 -0.135713 24 1 0 2.500315 0.406167 1.132427 25 1 0 0.920591 0.489029 -1.482742 26 1 0 0.221354 2.702336 -0.692528 27 1 0 -1.034026 1.909576 1.447364 28 1 0 0.187688 -1.266754 0.025886 29 1 0 0.336661 -2.100426 2.189788 30 1 0 -1.307105 0.107019 -1.014518 31 1 0 -2.034581 1.712456 -0.804036 32 1 0 -3.788002 -2.133162 -1.639155 33 1 0 -5.377914 0.899261 -1.039398 34 1 0 0.903042 3.351202 1.404751 35 1 0 3.403767 1.476801 -0.897131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6672364 0.1585993 0.1470425 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1806.0450362016 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65559617 A.U. after 10 cycles Convg = 0.7372D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000498693 RMS 0.000065948 Step number 47 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.61D-01 RLast= 5.66D-02 DXMaxT set to 3.54D-01 Eigenvalues --- -0.00264 0.00001 0.00054 0.00204 0.00339 Eigenvalues --- 0.00367 0.00572 0.00655 0.00903 0.00968 Eigenvalues --- 0.01266 0.01437 0.01716 0.01769 0.02798 Eigenvalues --- 0.02994 0.03012 0.03573 0.04079 0.04464 Eigenvalues --- 0.04709 0.04917 0.05117 0.05335 0.05476 Eigenvalues --- 0.05857 0.06118 0.06390 0.06474 0.06921 Eigenvalues --- 0.07002 0.07318 0.07408 0.07753 0.08311 Eigenvalues --- 0.09278 0.10858 0.11682 0.12700 0.13432 Eigenvalues --- 0.14360 0.14653 0.14852 0.15011 0.15266 Eigenvalues --- 0.15737 0.15942 0.16034 0.16119 0.16163 Eigenvalues --- 0.16424 0.16724 0.17728 0.17958 0.18804 Eigenvalues --- 0.20049 0.20065 0.20553 0.21492 0.22447 Eigenvalues --- 0.23453 0.24529 0.25535 0.25746 0.26488 Eigenvalues --- 0.26775 0.27457 0.27845 0.29293 0.34100 Eigenvalues --- 0.34220 0.34297 0.34308 0.34343 0.34406 Eigenvalues --- 0.34483 0.34546 0.34657 0.34743 0.37370 Eigenvalues --- 0.37897 0.39639 0.40064 0.41481 0.42348 Eigenvalues --- 0.44116 0.46385 0.50948 0.50983 0.51402 Eigenvalues --- 0.57527 0.61566 0.62367 0.64541 0.72882 Eigenvalues --- 0.77060 0.93636 0.97851 1.006371000.00000 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 Eigenvalue 1 out of range, new value = 0.002637 Eigenvector: 1 R1 0.07348 R2 -0.00836 R3 0.00259 R4 -0.00715 R5 -0.01526 R6 0.02064 R7 0.01442 R8 0.00723 R9 -0.01168 R10 0.02520 R11 -0.00232 R12 -0.02274 R13 -0.02023 R14 0.00511 R15 -0.01509 R16 0.01175 R17 -0.00724 R18 0.00066 R19 -0.01013 R20 0.00205 R21 -0.00618 R22 0.00128 R23 0.00383 R24 -0.00180 R25 0.04959 R26 0.00563 R27 -0.00677 R28 -0.01909 R29 0.02810 R30 0.02858 R31 0.00065 R32 0.07171 R33 0.05229 R34 -0.00051 R35 -0.00047 A1 -0.03446 A2 -0.00015 A3 -0.00744 A4 0.00427 A5 0.02907 A6 0.00912 A7 -0.01172 A8 -0.01328 A9 0.02501 A10 -0.00435 A11 0.00232 A12 -0.01980 A13 0.00488 A14 -0.01587 A15 0.00143 A16 -0.01292 A17 0.03333 A18 -0.01198 A19 -0.00029 A20 0.02586 A21 -0.02349 A22 -0.01600 A23 -0.00252 A24 0.01461 A25 0.00416 A26 -0.00455 A27 -0.02244 A28 0.01127 A29 0.00719 A30 0.00325 A31 0.01443 A32 0.00385 A33 0.00465 A34 -0.04788 A35 0.02087 A36 0.00711 A37 0.01187 A38 0.02173 A39 -0.01087 A40 -0.01078 A41 -0.00277 A42 -0.00276 A43 0.00562 A44 0.01700 A45 -0.00388 A46 -0.02815 A47 0.04615 A48 0.02198 A49 -0.05320 A50 0.01521 A51 0.11622 A52 -0.04778 A53 0.07057 A54 0.02617 A55 0.00952 A56 0.00688 A57 -0.05807 A58 -0.00064 A59 0.00624 A60 -0.00923 A61 -0.01943 D1 0.00560 D2 0.00235 D3 0.01973 D4 0.01648 D5 0.01314 D6 0.00989 D7 -0.03360 D8 0.01712 D9 -0.03682 D10 0.01390 D11 -0.03483 D12 -0.05934 D13 -0.08217 D14 -0.07887 D15 -0.10339 D16 -0.12621 D17 -0.00957 D18 -0.01242 D19 0.00573 D20 0.01649 D21 0.01364 D22 0.03178 D23 0.01993 D24 0.01708 D25 0.03523 D26 0.03514 D27 0.03243 D28 0.03864 D29 0.02312 D30 0.02041 D31 0.02662 D32 0.04913 D33 0.04642 D34 0.05263 D35 -0.03129 D36 -0.01803 D37 -0.02837 D38 -0.05299 D39 -0.03973 D40 -0.05007 D41 -0.06024 D42 -0.04698 D43 -0.05733 D44 0.07707 D45 0.08343 D46 0.08029 D47 -0.01311 D48 0.03675 D49 0.02242 D50 -0.01728 D51 0.03258 D52 0.01825 D53 -0.03374 D54 0.01612 D55 0.00179 D56 -0.03865 D57 -0.02994 D58 -0.01096 D59 0.06526 D60 0.04339 D61 0.04138 D62 0.08391 D63 0.07636 D64 0.04348 D65 0.10119 D66 0.09364 D67 0.06076 D68 0.09661 D69 0.08905 D70 0.05617 D71 -0.06704 D72 -0.06933 D73 -0.06578 D74 0.07752 D75 0.05926 D76 0.06101 D77 0.45264 D78 0.42914 D79 0.42923 D80 -0.07307 D81 -0.10749 D82 -0.07718 D83 0.18597 D84 0.18579 D85 0.21770 D86 0.11073 D87 0.07377 D88 0.04766 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.68949 0.31051 Cosine: 0.998 > 0.500 Length: 1.028 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.03041131 RMS(Int)= 0.00063341 Iteration 2 RMS(Cart)= 0.00089090 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86779 0.00016 -0.00013 0.00626 0.00613 2.87392 R2 2.07058 -0.00002 -0.00000 -0.00082 -0.00083 2.06976 R3 2.06514 0.00001 0.00002 0.00026 0.00028 2.06542 R4 2.06773 -0.00001 0.00000 -0.00044 -0.00043 2.06730 R5 2.32820 -0.00007 0.00002 -0.00171 -0.00170 2.32651 R6 2.57984 0.00002 0.00003 0.00202 0.00205 2.58190 R7 2.76884 -0.00013 0.00008 -0.00271 -0.00264 2.76620 R8 1.91286 -0.00001 0.00001 -0.00002 -0.00001 1.91286 R9 2.91768 -0.00002 -0.00005 -0.00014 -0.00019 2.91749 R10 2.89672 0.00004 -0.00003 0.00084 0.00080 2.89752 R11 2.06973 0.00001 0.00001 -0.00010 -0.00009 2.06964 R12 2.91785 -0.00005 -0.00007 -0.00188 -0.00195 2.91590 R13 2.64939 -0.00006 -0.00000 -0.00083 -0.00083 2.64856 R14 2.08400 -0.00002 0.00002 -0.00050 -0.00048 2.08352 R15 2.92132 -0.00002 -0.00002 -0.00018 -0.00020 2.92113 R16 2.68313 0.00001 -0.00001 0.00016 0.00015 2.68328 R17 2.08116 -0.00000 -0.00001 -0.00044 -0.00045 2.08071 R18 2.69751 0.00001 0.00007 0.00035 0.00043 2.69793 R19 2.89239 0.00001 -0.00007 -0.00080 -0.00087 2.89152 R20 2.07167 0.00001 -0.00001 0.00059 0.00058 2.07225 R21 2.67363 0.00002 0.00005 0.00199 0.00204 2.67566 R22 2.64012 -0.00004 0.00003 -0.00139 -0.00136 2.63876 R23 2.09132 0.00001 -0.00002 0.00050 0.00049 2.09181 R24 1.83640 -0.00000 -0.00001 -0.00030 -0.00030 1.83610 R25 2.72733 0.00005 0.00001 0.00259 0.00260 2.72992 R26 2.06486 0.00002 0.00006 0.00058 0.00064 2.06550 R27 2.07077 -0.00001 -0.00007 -0.00033 -0.00040 2.07037 R28 3.01464 0.00050 -0.00025 0.00609 0.00584 3.02047 R29 2.78426 0.00009 -0.00003 0.00200 0.00197 2.78623 R30 3.05733 -0.00042 0.00018 -0.00378 -0.00360 3.05373 R31 3.07597 -0.00031 0.00018 -0.00325 -0.00308 3.07290 R32 1.83507 0.00020 -0.00004 0.00609 0.00605 1.84112 R33 1.83647 0.00015 -0.00002 0.00476 0.00474 1.84120 R34 1.83129 -0.00001 -0.00000 0.00001 0.00000 1.83129 R35 1.85229 -0.00006 0.00001 -0.00086 -0.00085 1.85144 A1 1.90068 -0.00001 0.00002 -0.00014 -0.00012 1.90057 A2 1.89875 -0.00001 0.00002 -0.00073 -0.00071 1.89803 A3 1.97903 -0.00003 0.00011 -0.00224 -0.00213 1.97690 A4 1.87671 0.00001 -0.00007 0.00091 0.00084 1.87755 A5 1.89827 0.00003 -0.00004 0.00228 0.00224 1.90051 A6 1.90774 0.00001 -0.00005 0.00007 0.00002 1.90777 A7 2.11791 0.00003 -0.00005 0.00102 0.00096 2.11887 A8 2.02441 -0.00004 0.00011 -0.00212 -0.00200 2.02240 A9 2.14086 0.00001 -0.00006 0.00109 0.00104 2.14190 A10 2.11556 -0.00012 -0.00013 -0.00227 -0.00244 2.11312 A11 2.03454 0.00008 -0.00022 0.00534 0.00508 2.03962 A12 2.01558 0.00004 -0.00021 0.00488 0.00464 2.02021 A13 1.98323 -0.00004 -0.00011 -0.00127 -0.00138 1.98185 A14 1.90371 0.00005 -0.00003 0.00387 0.00384 1.90754 A15 1.90841 -0.00001 0.00005 -0.00061 -0.00056 1.90785 A16 1.88243 -0.00001 0.00007 -0.00153 -0.00146 1.88097 A17 1.89988 0.00002 -0.00011 0.00160 0.00149 1.90137 A18 1.88365 -0.00001 0.00014 -0.00215 -0.00201 1.88164 A19 1.88405 0.00001 -0.00006 0.00013 0.00006 1.88411 A20 2.00411 -0.00003 -0.00008 -0.00088 -0.00096 2.00315 A21 1.88305 0.00001 0.00008 -0.00026 -0.00018 1.88287 A22 1.93727 0.00002 -0.00008 0.00377 0.00369 1.94096 A23 1.87938 0.00000 0.00003 -0.00009 -0.00006 1.87933 A24 1.87164 -0.00001 0.00013 -0.00276 -0.00263 1.86901 A25 1.93760 0.00002 -0.00001 -0.00012 -0.00013 1.93747 A26 1.86252 -0.00003 0.00007 -0.00181 -0.00174 1.86078 A27 1.88318 -0.00001 0.00008 -0.00024 -0.00017 1.88301 A28 1.93109 0.00002 -0.00010 0.00266 0.00256 1.93365 A29 1.91625 0.00000 -0.00004 0.00001 -0.00003 1.91622 A30 1.93216 0.00001 0.00002 -0.00062 -0.00061 1.93155 A31 1.94094 0.00001 -0.00006 0.00160 0.00153 1.94247 A32 1.96933 -0.00001 0.00019 -0.00076 -0.00057 1.96876 A33 1.89774 -0.00000 -0.00011 0.00060 0.00048 1.89822 A34 1.96725 -0.00001 -0.00002 -0.00174 -0.00176 1.96549 A35 1.81129 0.00001 0.00009 0.00226 0.00235 1.81364 A36 1.86755 0.00000 -0.00010 -0.00176 -0.00186 1.86570 A37 2.02450 -0.00002 -0.00011 0.00101 0.00090 2.02539 A38 1.93782 -0.00000 0.00007 -0.00119 -0.00111 1.93670 A39 1.89401 0.00002 -0.00006 -0.00064 -0.00071 1.89330 A40 1.91397 -0.00001 -0.00002 0.00021 0.00019 1.91416 A41 1.88498 -0.00001 0.00005 0.00018 0.00024 1.88521 A42 1.91112 -0.00001 0.00000 0.00045 0.00045 1.91157 A43 1.92174 0.00001 -0.00004 0.00099 0.00094 1.92268 A44 1.86891 0.00002 0.00000 -0.00002 -0.00002 1.86889 A45 1.87649 0.00003 -0.00001 0.00076 0.00075 1.87724 A46 1.96479 -0.00001 -0.00020 -0.00302 -0.00321 1.96158 A47 1.91864 -0.00002 0.00029 0.00267 0.00296 1.92159 A48 1.90716 0.00002 0.00026 0.00313 0.00340 1.91055 A49 1.90400 -0.00002 -0.00036 -0.00341 -0.00377 1.90023 A50 1.89208 0.00000 0.00001 -0.00020 -0.00018 1.89190 A51 2.13065 0.00001 -0.00004 0.00258 0.00254 2.13319 A52 1.99517 -0.00005 0.00038 -0.00638 -0.00600 1.98918 A53 1.75593 0.00009 -0.00031 0.00378 0.00347 1.75940 A54 1.85584 -0.00004 -0.00018 0.00340 0.00323 1.85907 A55 2.06603 -0.00000 -0.00019 0.00321 0.00302 2.06905 A56 1.98916 0.00008 -0.00009 0.00367 0.00358 1.99274 A57 1.77057 -0.00008 0.00036 -0.00760 -0.00724 1.76333 A58 1.94864 -0.00000 -0.00002 0.00112 0.00110 1.94974 A59 1.90505 0.00007 -0.00019 0.00283 0.00264 1.90769 A60 1.89587 -0.00001 0.00001 -0.00089 -0.00088 1.89499 A61 1.89290 -0.00007 -0.00001 -0.00202 -0.00203 1.89087 D1 1.24998 0.00000 -0.00151 0.00673 0.00523 1.25521 D2 -1.88829 -0.00001 -0.00176 0.00813 0.00637 -1.88192 D3 -0.79066 -0.00000 -0.00144 0.00613 0.00468 -0.78598 D4 2.35426 -0.00001 -0.00170 0.00752 0.00583 2.36008 D5 -2.91729 0.00001 -0.00147 0.00806 0.00659 -2.91070 D6 0.22763 0.00000 -0.00172 0.00945 0.00773 0.23536 D7 2.87201 0.00004 -0.00032 0.01375 0.01343 2.88544 D8 0.25502 -0.00000 0.00089 -0.00417 -0.00329 0.25173 D9 -0.26621 0.00003 -0.00058 0.01516 0.01459 -0.25162 D10 -2.88320 -0.00001 0.00064 -0.00276 -0.00213 -2.88533 D11 1.43203 -0.00007 0.00052 -0.00252 -0.00200 1.43002 D12 -2.75051 -0.00007 0.00052 -0.00256 -0.00205 -2.75256 D13 -0.69436 -0.00006 0.00070 -0.00327 -0.00257 -0.69694 D14 -2.22884 -0.00002 -0.00069 0.01538 0.01469 -2.21414 D15 -0.12820 -0.00002 -0.00069 0.01534 0.01465 -0.11355 D16 1.92795 -0.00000 -0.00051 0.01463 0.01412 1.94208 D17 -3.13857 0.00003 -0.00014 0.00777 0.00763 -3.13093 D18 -0.96750 0.00005 -0.00034 0.01218 0.01184 -0.95566 D19 1.11818 0.00002 -0.00018 0.00794 0.00776 1.12595 D20 1.03201 0.00000 -0.00007 0.00476 0.00469 1.03670 D21 -3.08011 0.00002 -0.00028 0.00918 0.00889 -3.07122 D22 -0.99443 -0.00001 -0.00012 0.00494 0.00482 -0.98961 D23 -1.00744 0.00001 -0.00022 0.00729 0.00707 -1.00037 D24 1.16362 0.00002 -0.00043 0.01170 0.01128 1.17490 D25 -3.03388 -0.00000 -0.00027 0.00746 0.00720 -3.02668 D26 3.07225 0.00003 0.00023 -0.00225 -0.00201 3.07024 D27 1.00315 0.00002 0.00016 -0.00137 -0.00121 1.00194 D28 -1.09667 0.00001 0.00027 -0.00231 -0.00204 -1.09871 D29 -1.04941 -0.00000 0.00012 -0.00237 -0.00225 -1.05166 D30 -3.11851 -0.00000 0.00005 -0.00150 -0.00145 -3.11995 D31 1.06486 -0.00002 0.00016 -0.00244 -0.00228 1.06258 D32 1.00056 0.00001 0.00010 -0.00244 -0.00233 0.99823 D33 -1.06853 0.00001 0.00004 -0.00157 -0.00153 -1.07006 D34 3.11483 -0.00001 0.00014 -0.00250 -0.00236 3.11247 D35 -0.97229 -0.00001 -0.00015 -0.00128 -0.00143 -0.97372 D36 1.13334 0.00000 -0.00024 0.00076 0.00052 1.13387 D37 -3.07280 -0.00001 -0.00015 -0.00106 -0.00121 -3.07401 D38 3.10025 0.00001 0.00004 -0.00285 -0.00281 3.09744 D39 -1.07730 0.00002 -0.00004 -0.00081 -0.00085 -1.07815 D40 0.99975 0.00000 0.00005 -0.00264 -0.00259 0.99716 D41 1.05654 0.00001 -0.00008 -0.00156 -0.00164 1.05489 D42 -3.12101 0.00001 -0.00017 0.00048 0.00031 -3.12070 D43 -1.04397 0.00000 -0.00007 -0.00135 -0.00142 -1.04539 D44 -0.24142 -0.00002 0.00091 -0.03891 -0.03800 -0.27941 D45 1.90130 -0.00002 0.00071 -0.03640 -0.03569 1.86561 D46 -2.33344 -0.00001 0.00077 -0.03608 -0.03531 -2.36874 D47 0.89432 -0.00000 0.00031 -0.00363 -0.00331 0.89100 D48 -1.33609 0.00000 0.00024 -0.00197 -0.00173 -1.33782 D49 2.87812 0.00001 0.00033 0.00029 0.00061 2.87873 D50 -1.17028 0.00002 0.00030 -0.00300 -0.00270 -1.17299 D51 2.88249 0.00002 0.00023 -0.00135 -0.00112 2.88137 D52 0.81352 0.00003 0.00031 0.00091 0.00123 0.81474 D53 2.97510 -0.00001 0.00038 -0.00400 -0.00362 2.97148 D54 0.74469 0.00000 0.00031 -0.00235 -0.00204 0.74265 D55 -1.32428 0.00001 0.00039 -0.00008 0.00031 -1.32398 D56 2.98928 -0.00000 -0.00067 0.02203 0.02137 3.01065 D57 -1.18411 0.00001 -0.00070 0.02230 0.02161 -1.16250 D58 0.94438 0.00002 -0.00081 0.02370 0.02289 0.96728 D59 -0.92587 0.00002 -0.00014 0.00498 0.00484 -0.92103 D60 1.30567 0.00001 0.00004 0.00386 0.00390 1.30957 D61 -2.96326 0.00001 -0.00003 0.00227 0.00224 -2.96103 D62 -3.06805 0.00006 0.00311 0.02123 0.02434 -3.04371 D63 1.11378 0.00002 0.00291 0.01867 0.02158 1.13536 D64 -0.99745 0.00004 0.00282 0.01907 0.02190 -0.97555 D65 0.99861 0.00006 0.00305 0.02115 0.02420 1.02281 D66 -1.10275 0.00002 0.00285 0.01859 0.02144 -1.08131 D67 3.06921 0.00004 0.00277 0.01899 0.02176 3.09097 D68 -0.98155 0.00005 0.00301 0.02037 0.02338 -0.95817 D69 -3.08290 0.00001 0.00281 0.01780 0.02062 -3.06228 D70 1.08905 0.00003 0.00273 0.01821 0.02094 1.10999 D71 1.01860 -0.00001 -0.00006 -0.00219 -0.00225 1.01635 D72 3.09314 0.00000 -0.00007 -0.00355 -0.00362 3.08953 D73 -1.09734 0.00000 -0.00009 -0.00199 -0.00207 -1.09941 D74 3.04413 -0.00000 0.00049 -0.00527 -0.00479 3.03934 D75 0.94192 -0.00001 0.00040 -0.00359 -0.00318 0.93874 D76 -1.14408 0.00000 0.00040 -0.00482 -0.00442 -1.14850 D77 -2.98012 0.00005 0.00304 0.03134 0.03437 -2.94574 D78 -0.84270 0.00006 0.00295 0.03001 0.03296 -0.80974 D79 1.22308 0.00007 0.00290 0.02961 0.03251 1.25559 D80 -3.10676 0.00007 0.00704 0.00575 0.01279 -3.09397 D81 0.94302 0.00004 0.00727 0.00280 0.01008 0.95309 D82 -0.89625 0.00010 0.00705 0.00871 0.01575 -0.88050 D83 3.13607 0.00003 0.00000 0.01255 0.01255 -3.13456 D84 0.94990 0.00002 -0.00013 0.01582 0.01568 0.96558 D85 -1.24021 -0.00001 -0.00018 0.01515 0.01497 -1.22524 D86 -1.85692 0.00003 -0.00321 0.04235 0.03913 -1.81780 D87 0.35719 -0.00001 -0.00292 0.03927 0.03635 0.39354 D88 2.59758 -0.00002 -0.00296 0.04000 0.03705 2.63462 Item Value Threshold Converged? Maximum Force 0.000499 0.002500 YES RMS Force 0.000066 0.001667 YES Maximum Displacement 0.142124 0.010000 NO RMS Displacement 0.030738 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520814 0.000000 3 O 2.404102 1.231134 0.000000 4 N 2.448103 1.366281 2.280555 0.000000 5 C 3.810843 2.464535 2.810389 1.463810 0.000000 6 C 4.685717 3.266305 3.271408 2.516404 1.543868 7 C 6.075172 4.603546 4.442112 3.831097 2.496585 8 C 6.703300 5.344794 5.457209 4.282319 2.911516 9 O 6.066515 4.842404 5.152782 3.697223 2.430914 10 C 4.797224 3.709003 4.272552 2.444786 1.533303 11 O 4.687508 3.898942 4.615013 2.782244 2.378670 12 C 7.358042 6.116643 6.385974 4.935466 3.809106 13 O 8.275645 7.124541 7.502777 5.854810 4.763897 14 P 9.210036 8.200619 8.708038 6.881006 5.995881 15 O 10.276454 9.312335 9.854722 7.970101 7.072798 16 O 8.282245 7.458113 8.132241 6.127428 5.550742 17 O 9.948344 8.877624 9.271683 7.636022 6.739654 18 O 6.194637 4.684286 4.248858 4.198182 2.863080 19 O 4.537359 3.140459 2.739719 2.970876 2.482182 20 H 1.095269 2.142727 2.799500 3.078067 4.298896 21 H 1.092972 2.139164 2.637505 3.237528 4.549014 22 H 1.093968 2.196381 3.301729 2.572355 4.028562 23 H 2.545850 2.034981 3.145417 1.012240 2.110644 24 H 4.028579 2.643785 2.656746 2.098230 1.095205 25 H 4.944556 3.708713 3.955580 2.788789 2.155087 26 H 6.804945 5.346067 5.098297 4.648901 3.446997 27 H 7.611109 6.221022 6.221499 5.229434 3.801863 28 H 5.021520 4.079607 4.787624 2.719525 2.172351 29 H 5.575236 4.852881 5.582571 3.692607 3.219266 30 H 6.760946 5.638896 6.052353 4.418745 3.553350 31 H 8.048255 6.752784 6.886760 5.673457 4.535656 32 H 8.911525 8.188982 8.918627 6.872034 6.413865 33 H 10.847058 9.739703 10.089849 8.500825 7.531072 34 H 7.153732 5.646652 5.177645 5.140047 3.764089 35 H 3.934598 2.515765 1.856847 2.700546 2.424427 6 7 8 9 10 6 C 0.000000 7 C 1.543026 0.000000 8 C 2.545714 1.545793 0.000000 9 O 2.878639 2.455758 1.427685 0.000000 10 C 2.485880 2.879573 2.412116 1.415900 0.000000 11 O 3.714438 4.139916 3.596456 2.275418 1.396374 12 C 3.220733 2.562039 1.530125 2.461623 3.105333 13 O 4.502294 3.796479 2.400381 2.840300 3.671444 14 P 5.715454 5.210884 3.928819 4.272401 4.835603 15 O 6.971349 6.373213 4.951316 5.085030 5.761418 16 O 5.384250 5.331843 4.250660 4.359807 4.426983 17 O 6.096341 5.527984 4.540093 5.284054 5.845276 18 O 2.376995 1.419929 2.442094 2.959659 3.481585 19 O 1.401559 2.431056 3.786701 4.208036 3.770157 20 H 5.362132 6.626195 7.196103 6.418522 5.210763 21 H 5.159113 6.599531 7.394540 6.908217 5.671057 22 H 4.946866 6.368190 6.804452 6.098478 4.728682 23 H 3.276433 4.504306 4.658181 3.866648 2.472403 24 H 2.163484 2.688116 3.202198 2.642269 2.139565 25 H 1.102550 2.151686 2.757703 3.176600 2.659888 26 H 2.153373 1.101064 2.180459 3.390980 3.846047 27 H 3.471634 2.163860 1.096586 1.998428 3.281106 28 H 2.721671 3.272288 2.709190 2.068268 1.106936 29 H 4.398014 4.617132 3.759542 2.385532 1.921165 30 H 2.989306 2.883883 2.193191 2.780838 2.899194 31 H 3.621329 2.779114 2.166513 3.396163 4.078743 32 H 6.242831 6.259798 5.218029 5.316121 5.306750 33 H 6.879891 6.160041 5.127540 5.904380 6.608079 34 H 3.229779 1.957537 2.657848 3.355130 4.164768 35 H 1.946369 2.975835 4.283407 4.451997 3.905255 11 12 13 14 15 11 O 0.000000 12 C 4.326062 0.000000 13 O 4.576434 1.444614 0.000000 14 P 5.624759 2.665348 1.598366 0.000000 15 O 6.300603 3.924915 2.577514 1.474410 0.000000 16 O 5.160640 2.983907 2.476823 1.615964 2.657534 17 O 6.850472 3.084142 2.583961 1.626107 2.604203 18 O 4.444271 3.788795 4.819127 6.346672 7.361100 19 O 4.849768 4.441914 5.801103 6.977711 8.284116 20 H 4.850756 7.991812 8.825981 9.826424 10.802873 21 H 5.704585 8.001268 9.021898 9.934789 11.075784 22 H 4.539602 7.278446 8.093832 8.870783 9.900899 23 H 2.449228 5.158022 5.886414 6.763638 7.762369 24 H 2.618278 4.410223 5.292633 6.664732 7.642204 25 H 3.958268 2.869362 4.174015 5.147589 6.494322 26 H 5.167860 2.686635 4.018003 5.296343 6.535942 27 H 4.263429 2.125827 2.560372 4.141659 4.946631 28 H 2.059290 2.814917 3.358040 4.235721 5.266236 29 H 0.971624 4.319206 4.254727 5.180309 5.668407 30 H 4.140454 1.093018 2.081831 2.837244 4.219983 31 H 5.357139 1.095595 2.076364 3.010559 4.290319 32 H 5.960390 3.908471 3.362575 2.173803 2.889729 33 H 7.575709 3.776625 3.107306 2.154290 2.623526 34 H 5.098234 3.963403 4.859823 6.409786 7.332317 35 H 4.760557 5.137748 6.420224 7.661819 8.906660 16 17 18 19 20 16 O 0.000000 17 O 2.502234 0.000000 18 O 6.584407 6.754626 0.000000 19 O 6.614501 7.171307 2.812336 0.000000 20 H 8.964933 10.673136 6.556064 5.257761 0.000000 21 H 8.976039 10.544599 6.717222 4.733030 1.765553 22 H 7.804059 9.656658 6.681979 5.011000 1.781083 23 H 5.868069 7.654365 4.967337 3.907590 3.099277 24 H 6.402354 7.449362 2.471715 2.803415 4.280099 25 H 4.622428 5.427256 3.320971 2.021887 5.754543 26 H 5.508143 5.281408 2.081406 2.650108 7.443403 27 H 4.824065 4.720855 2.592464 4.576052 8.020850 28 H 3.543179 5.203800 4.202998 4.017377 5.591527 29 H 4.793992 6.551233 4.992756 5.635437 5.719443 30 H 2.531470 3.242102 4.231866 4.194835 7.482248 31 H 3.535138 2.844213 4.000938 4.616428 8.735198 32 H 0.974277 2.760591 7.537384 7.422762 9.619954 33 H 3.317711 0.974323 7.298869 7.944728 11.545204 34 H 6.875381 6.743939 0.969077 3.653107 7.483071 35 H 7.272401 7.988780 2.961796 0.979741 4.539181 21 22 23 24 25 21 H 0.000000 22 H 1.783818 0.000000 23 H 3.471384 2.269946 0.000000 24 H 4.774506 4.456740 2.777945 0.000000 25 H 5.381924 4.994419 3.330154 3.056439 0.000000 26 H 7.207598 7.098205 5.348695 3.712137 2.451147 27 H 8.316215 7.769766 5.617441 3.848995 3.796357 28 H 5.834694 4.754246 2.552894 3.060763 2.422489 29 H 6.603512 5.327162 3.262752 3.472380 4.526999 30 H 7.369168 6.574567 4.553365 4.377058 2.315176 31 H 8.592759 8.028324 6.006965 5.091404 3.252010 32 H 9.576804 8.350220 6.542963 7.303177 5.409536 33 H 11.457316 10.578088 8.534285 8.169863 6.281939 34 H 7.677266 7.638941 5.869639 3.349568 4.064820 35 H 4.122924 4.576427 3.707495 2.465228 2.741365 26 27 28 29 30 26 H 0.000000 27 H 2.604712 0.000000 28 H 4.033401 3.692610 0.000000 29 H 5.601589 4.303941 2.325583 0.000000 30 H 3.040390 3.060628 2.269990 4.207082 0.000000 31 H 2.454571 2.480232 3.803861 5.397906 1.775081 32 H 6.381277 5.776772 4.365807 5.557602 3.410185 33 H 5.867609 5.120199 6.043957 7.219550 4.107536 34 H 2.305165 2.405951 4.866444 5.524658 4.611403 35 H 3.400757 5.023142 4.329699 5.633390 4.914010 31 32 33 34 35 31 H 0.000000 32 H 4.346778 0.000000 33 H 3.435001 3.481394 0.000000 34 H 4.022661 7.831075 7.172188 0.000000 35 H 5.421710 8.096218 8.761773 3.860794 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.089646 -2.062469 -0.718924 2 6 0 4.218660 -0.849055 -0.432771 3 8 0 4.701897 0.279221 -0.337029 4 7 0 2.882783 -1.095242 -0.285989 5 6 0 1.989499 -0.093063 0.297469 6 6 0 1.528873 0.983305 -0.708903 7 6 0 0.613102 1.973877 0.040136 8 6 0 -0.566850 1.236824 0.713888 9 8 0 -0.109578 0.137459 1.501659 10 6 0 0.737316 -0.788074 0.845206 11 8 0 1.135913 -1.746479 1.779251 12 6 0 -1.659583 0.834962 -0.278947 13 8 0 -2.756181 0.280636 0.480728 14 15 0 -3.971214 -0.490314 -0.215046 15 8 0 -5.021201 -0.925161 0.724272 16 8 0 -3.173645 -1.615825 -1.056740 17 8 0 -4.505281 0.472727 -1.411519 18 8 0 1.422885 2.621349 1.010307 19 8 0 2.568059 1.653275 -1.368904 20 1 0 5.680530 -2.293410 0.173901 21 1 0 5.788212 -1.812117 -1.521369 22 1 0 4.515456 -2.949306 -1.002813 23 1 0 2.607413 -2.060234 -0.153354 24 1 0 2.494375 0.397530 1.136452 25 1 0 0.921493 0.485418 -1.482734 26 1 0 0.229214 2.700177 -0.692980 27 1 0 -1.031802 1.909451 1.444568 28 1 0 0.185689 -1.270283 0.015452 29 1 0 0.327898 -2.107195 2.180560 30 1 0 -1.310606 0.097319 -1.006124 31 1 0 -2.015661 1.716154 -0.823957 32 1 0 -3.781171 -2.187030 -1.560578 33 1 0 -5.337251 0.898098 -1.135492 34 1 0 0.907082 3.333732 1.417206 35 1 0 3.400939 1.487643 -0.880263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6699078 0.1583541 0.1469001 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1805.8425736085 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65555675 A.U. after 11 cycles Convg = 0.6463D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002876183 RMS 0.000392221 Step number 48 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.14D+00 RLast= 1.46D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00000 0.00028 0.00107 0.00280 0.00356 Eigenvalues --- 0.00390 0.00626 0.00733 0.00925 0.01115 Eigenvalues --- 0.01273 0.01447 0.01712 0.01854 0.02772 Eigenvalues --- 0.02995 0.03139 0.04034 0.04339 0.04682 Eigenvalues --- 0.04923 0.04936 0.05234 0.05449 0.05910 Eigenvalues --- 0.05998 0.06242 0.06483 0.06557 0.06979 Eigenvalues --- 0.07105 0.07317 0.07424 0.07961 0.09259 Eigenvalues --- 0.10250 0.10977 0.11840 0.13158 0.13381 Eigenvalues --- 0.14399 0.14774 0.15001 0.15182 0.15472 Eigenvalues --- 0.15972 0.16034 0.16132 0.16208 0.16491 Eigenvalues --- 0.16630 0.16781 0.17832 0.18770 0.19629 Eigenvalues --- 0.20277 0.20605 0.21005 0.21983 0.22729 Eigenvalues --- 0.24500 0.25563 0.25929 0.25992 0.27037 Eigenvalues --- 0.27141 0.27641 0.28285 0.31767 0.34203 Eigenvalues --- 0.34246 0.34307 0.34342 0.34356 0.34419 Eigenvalues --- 0.34514 0.34567 0.34675 0.34761 0.37738 Eigenvalues --- 0.38311 0.39567 0.40544 0.41683 0.42740 Eigenvalues --- 0.43866 0.49855 0.50966 0.51249 0.51771 Eigenvalues --- 0.59078 0.62352 0.62474 0.66112 0.73282 Eigenvalues --- 0.77216 0.95096 0.98660 1.008721000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.16450 0.83550 Cosine: 0.974 > 0.970 Length: 0.974 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.02820846 RMS(Int)= 0.00022916 Iteration 2 RMS(Cart)= 0.00038078 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87392 -0.00134 -0.00512 -0.00284 -0.00796 2.86596 R2 2.06976 0.00022 0.00069 0.00022 0.00091 2.07067 R3 2.06542 -0.00012 -0.00024 -0.00001 -0.00024 2.06518 R4 2.06730 0.00011 0.00036 0.00042 0.00078 2.06808 R5 2.32651 0.00057 0.00142 0.00034 0.00176 2.32827 R6 2.58190 -0.00092 -0.00172 -0.00091 -0.00262 2.57927 R7 2.76620 0.00036 0.00220 -0.00251 -0.00030 2.76590 R8 1.91286 -0.00020 0.00001 -0.00061 -0.00060 1.91226 R9 2.91749 0.00037 0.00016 0.00127 0.00143 2.91892 R10 2.89752 -0.00021 -0.00067 -0.00135 -0.00203 2.89550 R11 2.06964 -0.00001 0.00008 0.00005 0.00012 2.06976 R12 2.91590 0.00039 0.00163 0.00080 0.00243 2.91833 R13 2.64856 0.00037 0.00070 0.00142 0.00212 2.65068 R14 2.08352 0.00006 0.00040 -0.00045 -0.00005 2.08347 R15 2.92113 -0.00002 0.00016 0.00060 0.00077 2.92189 R16 2.68328 0.00009 -0.00013 -0.00071 -0.00083 2.68244 R17 2.08071 0.00017 0.00038 0.00042 0.00079 2.08150 R18 2.69793 -0.00011 -0.00036 0.00018 -0.00018 2.69776 R19 2.89152 0.00014 0.00073 0.00037 0.00110 2.89262 R20 2.07225 -0.00012 -0.00048 0.00011 -0.00038 2.07187 R21 2.67566 -0.00036 -0.00170 0.00147 -0.00023 2.67543 R22 2.63876 0.00028 0.00114 -0.00054 0.00060 2.63936 R23 2.09181 -0.00015 -0.00041 -0.00026 -0.00067 2.09114 R24 1.83610 0.00019 0.00025 0.00007 0.00032 1.83643 R25 2.72992 -0.00096 -0.00217 -0.00282 -0.00499 2.72493 R26 2.06550 -0.00015 -0.00054 -0.00030 -0.00083 2.06467 R27 2.07037 0.00009 0.00033 0.00033 0.00066 2.07104 R28 3.02047 -0.00161 -0.00488 0.00269 -0.00218 3.01829 R29 2.78623 -0.00132 -0.00165 -0.00146 -0.00310 2.78313 R30 3.05373 0.00057 0.00301 -0.00291 0.00009 3.05382 R31 3.07290 0.00078 0.00257 -0.00133 0.00124 3.07414 R32 1.84112 -0.00288 -0.00506 -0.00324 -0.00829 1.83282 R33 1.84120 -0.00217 -0.00396 -0.00226 -0.00622 1.83498 R34 1.83129 0.00008 -0.00000 0.00007 0.00007 1.83136 R35 1.85144 0.00004 0.00071 -0.00044 0.00027 1.85171 A1 1.90057 0.00006 0.00010 0.00227 0.00236 1.90293 A2 1.89803 -0.00006 0.00060 -0.00057 0.00003 1.89806 A3 1.97690 0.00014 0.00178 -0.00007 0.00170 1.97860 A4 1.87755 0.00000 -0.00070 0.00000 -0.00070 1.87685 A5 1.90051 -0.00014 -0.00187 -0.00080 -0.00267 1.89784 A6 1.90777 -0.00000 -0.00002 -0.00081 -0.00082 1.90694 A7 2.11887 0.00002 -0.00081 0.00141 0.00061 2.11948 A8 2.02240 0.00008 0.00167 -0.00024 0.00143 2.02384 A9 2.14190 -0.00010 -0.00087 -0.00117 -0.00204 2.13986 A10 2.11312 0.00052 0.00204 0.00070 0.00277 2.11588 A11 2.03962 -0.00042 -0.00425 0.00256 -0.00166 2.03796 A12 2.02021 -0.00012 -0.00387 0.00417 0.00032 2.02054 A13 1.98185 0.00025 0.00115 -0.00046 0.00069 1.98254 A14 1.90754 -0.00025 -0.00321 0.00235 -0.00086 1.90669 A15 1.90785 0.00001 0.00047 -0.00060 -0.00014 1.90771 A16 1.88097 0.00009 0.00122 0.00075 0.00197 1.88294 A17 1.90137 -0.00013 -0.00125 -0.00168 -0.00293 1.89845 A18 1.88164 0.00002 0.00168 -0.00035 0.00133 1.88297 A19 1.88411 -0.00018 -0.00005 0.00033 0.00028 1.88439 A20 2.00315 0.00017 0.00080 -0.00214 -0.00134 2.00181 A21 1.88287 0.00010 0.00015 0.00167 0.00183 1.88470 A22 1.94096 -0.00000 -0.00308 0.00270 -0.00038 1.94058 A23 1.87933 0.00002 0.00005 0.00005 0.00009 1.87942 A24 1.86901 -0.00010 0.00220 -0.00254 -0.00033 1.86867 A25 1.93747 -0.00014 0.00011 -0.00062 -0.00051 1.93696 A26 1.86078 0.00018 0.00145 -0.00042 0.00103 1.86182 A27 1.88301 0.00008 0.00014 0.00155 0.00169 1.88470 A28 1.93365 -0.00009 -0.00214 0.00042 -0.00172 1.93193 A29 1.91622 -0.00001 0.00003 -0.00043 -0.00040 1.91582 A30 1.93155 -0.00002 0.00051 -0.00048 0.00003 1.93157 A31 1.94247 0.00004 -0.00128 0.00002 -0.00126 1.94121 A32 1.96876 0.00001 0.00048 0.00024 0.00072 1.96948 A33 1.89822 -0.00002 -0.00040 0.00003 -0.00037 1.89785 A34 1.96549 0.00003 0.00147 0.00157 0.00304 1.96853 A35 1.81364 -0.00014 -0.00196 -0.00081 -0.00277 1.81087 A36 1.86570 0.00006 0.00155 -0.00125 0.00030 1.86600 A37 2.02539 0.00018 -0.00075 -0.00010 -0.00085 2.02454 A38 1.93670 0.00001 0.00093 -0.00171 -0.00078 1.93592 A39 1.89330 0.00030 0.00059 0.00083 0.00142 1.89472 A40 1.91416 0.00001 -0.00016 0.00108 0.00092 1.91508 A41 1.88521 -0.00020 -0.00020 -0.00018 -0.00038 1.88483 A42 1.91157 -0.00002 -0.00038 -0.00004 -0.00042 1.91115 A43 1.92268 -0.00010 -0.00079 0.00002 -0.00077 1.92191 A44 1.86889 0.00013 0.00001 -0.00107 -0.00106 1.86784 A45 1.87724 -0.00041 -0.00063 -0.00042 -0.00104 1.87619 A46 1.96158 0.00042 0.00268 -0.00048 0.00221 1.96379 A47 1.92159 -0.00017 -0.00247 -0.00061 -0.00308 1.91851 A48 1.91055 -0.00020 -0.00284 0.00152 -0.00132 1.90924 A49 1.90023 0.00043 0.00315 0.00122 0.00437 1.90461 A50 1.89190 -0.00006 0.00015 -0.00114 -0.00100 1.89090 A51 2.13319 -0.00090 -0.00212 -0.00574 -0.00786 2.12533 A52 1.98918 0.00050 0.00501 0.00021 0.00522 1.99440 A53 1.75940 -0.00070 -0.00290 -0.00323 -0.00614 1.75326 A54 1.85907 -0.00024 -0.00270 0.00089 -0.00181 1.85727 A55 2.06905 -0.00005 -0.00253 0.00110 -0.00143 2.06762 A56 1.99274 -0.00032 -0.00299 0.00145 -0.00155 1.99119 A57 1.76333 0.00078 0.00605 -0.00091 0.00513 1.76846 A58 1.94974 -0.00026 -0.00092 -0.00025 -0.00117 1.94857 A59 1.90769 0.00005 -0.00221 0.00168 -0.00052 1.90717 A60 1.89499 0.00021 0.00073 0.00045 0.00118 1.89617 A61 1.89087 0.00025 0.00169 0.00094 0.00263 1.89350 D1 1.25521 -0.00000 -0.00437 -0.00916 -0.01352 1.24168 D2 -1.88192 0.00002 -0.00532 -0.00881 -0.01413 -1.89605 D3 -0.78598 -0.00001 -0.00391 -0.01010 -0.01401 -0.79999 D4 2.36008 0.00002 -0.00487 -0.00975 -0.01462 2.34546 D5 -2.91070 -0.00005 -0.00550 -0.00861 -0.01411 -2.92481 D6 0.23536 -0.00003 -0.00646 -0.00826 -0.01472 0.22064 D7 2.88544 -0.00009 -0.01122 0.01225 0.00102 2.88646 D8 0.25173 -0.00001 0.00275 -0.00483 -0.00208 0.24965 D9 -0.25162 -0.00006 -0.01219 0.01259 0.00039 -0.25122 D10 -2.88533 0.00002 0.00178 -0.00449 -0.00271 -2.88804 D11 1.43002 0.00011 0.00167 -0.00106 0.00061 1.43063 D12 -2.75256 0.00021 0.00171 0.00126 0.00297 -2.74959 D13 -0.69694 0.00010 0.00215 0.00185 0.00401 -0.69293 D14 -2.21414 -0.00005 -0.01228 0.01541 0.00313 -2.21101 D15 -0.11355 0.00005 -0.01224 0.01773 0.00549 -0.10805 D16 1.94208 -0.00006 -0.01180 0.01833 0.00653 1.94860 D17 -3.13093 -0.00009 -0.00638 0.00332 -0.00305 -3.13399 D18 -0.95566 -0.00012 -0.00989 0.00560 -0.00429 -0.95995 D19 1.12595 -0.00007 -0.00648 0.00223 -0.00426 1.12169 D20 1.03670 0.00000 -0.00392 0.00012 -0.00380 1.03290 D21 -3.07122 -0.00003 -0.00743 0.00240 -0.00503 -3.07625 D22 -0.98961 0.00002 -0.00403 -0.00098 -0.00500 -0.99461 D23 -1.00037 -0.00001 -0.00591 0.00101 -0.00489 -1.00527 D24 1.17490 -0.00004 -0.00942 0.00329 -0.00613 1.16877 D25 -3.02668 0.00002 -0.00602 -0.00008 -0.00610 -3.03278 D26 3.07024 -0.00014 0.00168 -0.00233 -0.00065 3.06959 D27 1.00194 -0.00008 0.00101 -0.00161 -0.00060 1.00134 D28 -1.09871 -0.00015 0.00171 -0.00278 -0.00107 -1.09978 D29 -1.05166 0.00007 0.00188 -0.00096 0.00092 -1.05074 D30 -3.11995 0.00013 0.00121 -0.00024 0.00097 -3.11899 D31 1.06258 0.00006 0.00190 -0.00141 0.00049 1.06308 D32 0.99823 -0.00002 0.00195 -0.00272 -0.00077 0.99746 D33 -1.07006 0.00003 0.00128 -0.00200 -0.00072 -1.07079 D34 3.11247 -0.00003 0.00197 -0.00317 -0.00120 3.11128 D35 -0.97372 -0.00000 0.00120 0.00164 0.00283 -0.97089 D36 1.13387 -0.00008 -0.00044 0.00154 0.00110 1.13496 D37 -3.07401 0.00004 0.00101 0.00155 0.00256 -3.07144 D38 3.09744 -0.00008 0.00235 0.00226 0.00461 3.10205 D39 -1.07815 -0.00016 0.00071 0.00216 0.00287 -1.07528 D40 0.99716 -0.00004 0.00216 0.00217 0.00434 1.00150 D41 1.05489 0.00003 0.00137 0.00379 0.00517 1.06006 D42 -3.12070 -0.00005 -0.00026 0.00369 0.00343 -3.11727 D43 -1.04539 0.00007 0.00119 0.00371 0.00489 -1.04049 D44 -0.27941 0.00014 0.03175 -0.02255 0.00919 -0.27022 D45 1.86561 0.00002 0.02982 -0.02158 0.00824 1.87385 D46 -2.36874 -0.00002 0.02950 -0.02155 0.00795 -2.36079 D47 0.89100 0.00008 0.00277 -0.00016 0.00260 0.89361 D48 -1.33782 -0.00001 0.00145 -0.00250 -0.00106 -1.33888 D49 2.87873 -0.00008 -0.00051 -0.00111 -0.00162 2.87711 D50 -1.17299 0.00000 0.00226 0.00048 0.00274 -1.17025 D51 2.88137 -0.00008 0.00093 -0.00186 -0.00092 2.88045 D52 0.81474 -0.00016 -0.00102 -0.00046 -0.00149 0.81326 D53 2.97148 0.00009 0.00302 0.00110 0.00412 2.97560 D54 0.74265 0.00001 0.00170 -0.00124 0.00046 0.74311 D55 -1.32398 -0.00007 -0.00026 0.00016 -0.00010 -1.32408 D56 3.01065 0.00009 -0.01785 0.01350 -0.00435 3.00630 D57 -1.16250 -0.00002 -0.01805 0.01274 -0.00532 -1.16782 D58 0.96728 -0.00010 -0.01913 0.01215 -0.00698 0.96030 D59 -0.92103 -0.00007 -0.00404 -0.00231 -0.00635 -0.92738 D60 1.30957 0.00001 -0.00326 -0.00069 -0.00394 1.30562 D61 -2.96103 0.00002 -0.00187 -0.00190 -0.00377 -2.96479 D62 -3.04371 -0.00016 -0.02033 0.01348 -0.00685 -3.05056 D63 1.13536 0.00011 -0.01803 0.01215 -0.00587 1.12949 D64 -0.97555 0.00003 -0.01829 0.01436 -0.00393 -0.97948 D65 1.02281 -0.00024 -0.02022 0.01194 -0.00828 1.01453 D66 -1.08131 0.00003 -0.01791 0.01061 -0.00730 -1.08861 D67 3.09097 -0.00006 -0.01818 0.01282 -0.00536 3.08560 D68 -0.95817 -0.00013 -0.01953 0.01284 -0.00670 -0.96487 D69 -3.06228 0.00014 -0.01723 0.01151 -0.00572 -3.06800 D70 1.10999 0.00005 -0.01749 0.01372 -0.00377 1.10621 D71 1.01635 -0.00008 0.00188 0.00234 0.00423 1.02058 D72 3.08953 0.00017 0.00302 0.00224 0.00526 3.09479 D73 -1.09941 -0.00009 0.00173 0.00213 0.00386 -1.09555 D74 3.03934 -0.00001 0.00400 -0.00858 -0.00458 3.03477 D75 0.93874 -0.00008 0.00266 -0.00689 -0.00423 0.93451 D76 -1.14850 0.00013 0.00370 -0.00674 -0.00304 -1.15154 D77 -2.94574 -0.00004 -0.02872 0.05951 0.03079 -2.91495 D78 -0.80974 0.00009 -0.02754 0.05959 0.03205 -0.77769 D79 1.25559 0.00015 -0.02716 0.05980 0.03265 1.28824 D80 -3.09397 -0.00009 -0.01068 0.01205 0.00136 -3.09261 D81 0.95309 0.00018 -0.00842 0.01287 0.00446 0.95755 D82 -0.88050 -0.00035 -0.01316 0.01477 0.00161 -0.87889 D83 -3.13456 0.00011 -0.01049 0.01206 0.00158 -3.13298 D84 0.96558 0.00006 -0.01310 0.01370 0.00060 0.96618 D85 -1.22524 -0.00012 -0.01250 0.01187 -0.00064 -1.22588 D86 -1.81780 -0.00033 -0.03269 0.00497 -0.02772 -1.84551 D87 0.39354 -0.00010 -0.03037 0.00696 -0.02342 0.37012 D88 2.63462 0.00021 -0.03095 0.00854 -0.02241 2.61221 Item Value Threshold Converged? Maximum Force 0.002876 0.002500 NO RMS Force 0.000392 0.001667 YES Maximum Displacement 0.170660 0.010000 NO RMS Displacement 0.028285 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516601 0.000000 3 O 2.401500 1.232065 0.000000 4 N 2.444400 1.364893 2.278860 0.000000 5 C 3.807787 2.465119 2.810398 1.463649 0.000000 6 C 4.683935 3.268881 3.273519 2.517479 1.544625 7 C 6.075572 4.608651 4.448133 3.833152 2.498487 8 C 6.699441 5.345849 5.459857 4.281267 2.911260 9 O 6.060831 4.840485 5.150985 3.695286 2.429261 10 C 4.791248 3.706518 4.270354 2.443030 1.532230 11 O 4.681916 3.896050 4.612158 2.781610 2.379237 12 C 7.352613 6.116770 6.388452 4.934014 3.809104 13 O 8.259163 7.114570 7.496601 5.843406 4.755563 14 P 9.157476 8.159473 8.675893 6.838001 5.962930 15 O 10.229731 9.278514 9.830773 7.934835 7.049493 16 O 8.186761 7.374005 8.057769 6.042541 5.477233 17 O 9.888485 8.832328 9.238597 7.587562 6.705493 18 O 6.199980 4.693770 4.259534 4.202837 2.866454 19 O 4.538089 3.144784 2.741616 2.973431 2.482695 20 H 1.095750 2.141134 2.794078 3.082011 4.303382 21 H 1.092844 2.135403 2.638699 3.229755 4.543291 22 H 1.094381 2.194139 3.301806 2.569406 4.024909 23 H 2.541758 2.032477 3.143540 1.011923 2.110455 24 H 4.026402 2.644314 2.655067 2.098039 1.095270 25 H 4.940315 3.708746 3.954870 2.789691 2.157103 26 H 6.807243 5.353217 5.106925 4.652322 3.449836 27 H 7.607577 6.222414 6.224773 5.228157 3.801260 28 H 5.015887 4.077797 4.786687 2.718726 2.171821 29 H 5.571179 4.850707 5.579784 3.692875 3.218890 30 H 6.756755 5.639765 6.054522 4.419641 3.555819 31 H 8.046763 6.756571 6.892670 5.674971 4.537252 32 H 8.789823 8.083071 8.825194 6.766698 6.325998 33 H 10.798935 9.709826 10.076097 8.466002 7.514836 34 H 7.159558 5.656451 5.188475 5.145326 3.768667 35 H 3.932564 2.518063 1.857443 2.700840 2.425520 6 7 8 9 10 6 C 0.000000 7 C 1.544312 0.000000 8 C 2.546661 1.546200 0.000000 9 O 2.878949 2.454969 1.427592 0.000000 10 C 2.487413 2.880485 2.411290 1.415777 0.000000 11 O 3.716677 4.141684 3.596099 2.275261 1.396690 12 C 3.223077 2.563473 1.530708 2.464524 3.105601 13 O 4.498741 3.794935 2.397847 2.836981 3.662114 14 P 5.694024 5.201944 3.919634 4.253648 4.799739 15 O 6.957712 6.372501 4.951239 5.077644 5.735585 16 O 5.332575 5.295841 4.215180 4.305493 4.350153 17 O 6.071961 5.522866 4.535492 5.269660 5.809083 18 O 2.378617 1.419489 2.440636 2.955186 3.481308 19 O 1.402679 2.432729 3.788590 4.207522 3.771646 20 H 5.365314 6.632381 7.200589 6.422191 5.214684 21 H 5.152940 6.597359 7.387496 6.900007 5.661573 22 H 4.948180 6.369180 6.798904 6.089817 4.719864 23 H 3.276356 4.504843 4.655360 3.864786 2.470485 24 H 2.162031 2.689639 3.203580 2.641296 2.139672 25 H 1.102524 2.152859 2.761082 3.182381 2.666193 26 H 2.156072 1.101483 2.180833 3.390896 3.847698 27 H 3.472227 2.163792 1.096385 1.996098 3.279076 28 H 2.724286 3.272509 2.705978 2.067591 1.106582 29 H 4.399162 4.615822 3.755768 2.382753 1.920850 30 H 2.991496 2.884403 2.194928 2.789129 2.905383 31 H 3.625451 2.779777 2.165046 3.396940 4.079770 32 H 6.179273 6.217337 5.178208 5.255315 5.217740 33 H 6.873610 6.178185 5.144774 5.909457 6.586900 34 H 3.231584 1.957965 2.659345 3.354243 4.166931 35 H 1.949216 2.982563 4.288309 4.452744 3.906262 11 12 13 14 15 11 O 0.000000 12 C 4.325911 0.000000 13 O 4.565711 1.441973 0.000000 14 P 5.583658 2.656270 1.597210 0.000000 15 O 6.268744 3.919912 2.579524 1.472767 0.000000 16 O 5.074277 2.967634 2.469677 1.616013 2.655061 17 O 6.810412 3.070437 2.581827 1.626765 2.602115 18 O 4.445274 3.788526 4.815942 6.338455 7.363159 19 O 4.851329 4.447083 5.800789 6.962001 8.274757 20 H 4.856444 7.995042 8.819421 9.784340 10.768308 21 H 5.697014 7.990236 9.000314 9.876141 11.022726 22 H 4.527685 7.272353 8.074186 8.812057 9.845053 23 H 2.449924 5.153523 5.871066 6.711636 7.717476 24 H 2.620493 4.411778 5.287451 6.638576 7.627396 25 H 3.964774 2.874171 4.173330 5.125792 6.478731 26 H 5.170137 2.688111 4.018482 5.295195 6.540088 27 H 4.261532 2.126414 2.561571 4.145480 4.960126 28 H 2.058745 2.812364 3.344185 4.189895 5.228741 29 H 0.971794 4.316778 4.241527 5.137826 5.634033 30 H 4.146864 1.092578 2.078263 2.812749 4.201916 31 H 5.357460 1.095946 2.077489 3.018674 4.295320 32 H 5.858190 3.886719 3.351933 2.169890 2.884712 33 H 7.549314 3.776084 3.114919 2.152214 2.616110 34 H 5.101891 3.964782 4.861013 6.411870 7.345398 35 H 4.761226 5.143931 6.420083 7.643138 8.895771 16 17 18 19 20 16 O 0.000000 17 O 2.508063 0.000000 18 O 6.543179 6.755689 0.000000 19 O 6.570676 7.153732 2.812970 0.000000 20 H 8.876750 10.624849 6.566210 5.258621 0.000000 21 H 8.875727 10.476591 6.723397 4.730605 1.765383 22 H 7.704724 9.589654 6.686058 5.018225 1.780108 23 H 5.772421 7.594752 4.970973 3.909499 3.106612 24 H 6.332854 7.425756 2.475067 2.798430 4.284899 25 H 4.577227 5.394766 3.322113 2.022579 5.756408 26 H 5.488615 5.284316 2.081366 2.655103 7.450383 27 H 4.801392 4.735448 2.589694 4.577192 8.025582 28 H 3.459265 5.152973 4.202264 4.022121 5.595716 29 H 4.710395 6.510683 4.989234 5.636384 5.726991 30 H 2.501518 3.199817 4.232048 4.199283 7.487209 31 H 3.546629 2.851685 3.998966 4.624384 8.740802 32 H 0.969889 2.764682 7.490325 7.366402 9.505708 33 H 3.314618 0.971032 7.328256 7.945684 11.510596 34 H 6.846021 6.758322 0.969115 3.652746 7.494276 35 H 7.218652 7.969915 2.970748 0.979883 4.536625 21 22 23 24 25 21 H 0.000000 22 H 1.783529 0.000000 23 H 3.461499 2.262887 0.000000 24 H 4.772366 4.452649 2.779759 0.000000 25 H 5.369571 4.995184 3.330050 3.056736 0.000000 26 H 7.206777 7.102415 5.349909 3.714186 2.452163 27 H 8.310808 7.763512 5.614486 3.850186 3.799188 28 H 5.823216 4.747104 2.550144 3.060889 2.430706 29 H 6.596890 5.316996 3.265058 3.472868 4.533882 30 H 7.356876 6.571387 4.551940 4.380666 2.319591 31 H 8.585960 8.027640 6.005342 5.093080 3.258568 32 H 9.449064 8.222272 6.423693 7.220635 5.350358 33 H 11.400893 10.518421 8.484951 8.168419 6.262203 34 H 7.683853 7.643185 5.874236 3.354994 4.066167 35 H 4.119777 4.579500 3.707306 2.462164 2.741420 26 27 28 29 30 26 H 0.000000 27 H 2.604619 0.000000 28 H 4.034587 3.688269 0.000000 29 H 5.600736 4.297467 2.325459 0.000000 30 H 3.038961 3.061841 2.274747 4.213454 0.000000 31 H 2.455546 2.477039 3.803926 5.395259 1.774372 32 H 6.356754 5.752579 4.268446 5.459547 3.370057 33 H 5.892862 5.161834 6.002551 7.189955 4.073952 34 H 2.303616 2.406714 4.867176 5.523494 4.612377 35 H 3.410376 5.028329 4.332662 5.633559 4.918717 31 32 33 34 35 31 H 0.000000 32 H 4.354702 0.000000 33 H 3.453478 3.472398 0.000000 34 H 4.020247 7.798381 7.218193 0.000000 35 H 5.430871 8.028187 8.763498 3.868932 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.055210 -2.091362 -0.706311 2 6 0 4.198816 -0.871139 -0.427520 3 8 0 4.692819 0.254103 -0.339337 4 7 0 2.861767 -1.101146 -0.278090 5 6 0 1.977129 -0.087539 0.298353 6 6 0 1.524510 0.986514 -0.715262 7 6 0 0.612959 1.988000 0.027032 8 6 0 -0.570532 1.260941 0.706347 9 8 0 -0.116169 0.167820 1.504256 10 6 0 0.722181 -0.769224 0.853455 11 8 0 1.114254 -1.723903 1.794524 12 6 0 -1.666820 0.857519 -0.282830 13 8 0 -2.758576 0.306285 0.481039 14 15 0 -3.949401 -0.499298 -0.214699 15 8 0 -5.009317 -0.932669 0.711481 16 8 0 -3.112835 -1.629572 -1.011026 17 8 0 -4.478198 0.429909 -1.440796 18 8 0 1.424100 2.637692 0.993933 19 8 0 2.570960 1.646885 -1.375838 20 1 0 5.656586 -2.316231 0.181635 21 1 0 5.745307 -1.857559 -1.520812 22 1 0 4.472629 -2.979335 -0.970460 23 1 0 2.577229 -2.062549 -0.141232 24 1 0 2.487735 0.407067 1.131578 25 1 0 0.916023 0.489629 -1.488831 26 1 0 0.231656 2.711957 -0.710369 27 1 0 -1.031008 1.940507 1.433130 28 1 0 0.164791 -1.253675 0.029351 29 1 0 0.303320 -2.071590 2.201811 30 1 0 -1.322924 0.117944 -1.009803 31 1 0 -2.020040 1.739588 -0.828986 32 1 0 -3.696756 -2.221112 -1.510829 33 1 0 -5.330300 0.826997 -1.197596 34 1 0 0.913423 3.358198 1.393013 35 1 0 3.403940 1.472995 -0.889961 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6654574 0.1598200 0.1479561 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1808.1678556685 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65559060 A.U. after 11 cycles Convg = 0.4511D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001383877 RMS 0.000227298 Step number 49 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.38D-01 RLast= 8.93D-02 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00000 0.00108 0.00157 0.00270 0.00361 Eigenvalues --- 0.00424 0.00627 0.00706 0.00924 0.01187 Eigenvalues --- 0.01330 0.01437 0.01710 0.01931 0.02545 Eigenvalues --- 0.02997 0.03140 0.04038 0.04455 0.04675 Eigenvalues --- 0.04930 0.04974 0.05358 0.05523 0.05962 Eigenvalues --- 0.06009 0.06255 0.06504 0.06595 0.06979 Eigenvalues --- 0.07088 0.07310 0.07421 0.07988 0.09265 Eigenvalues --- 0.10734 0.11533 0.12537 0.13042 0.13796 Eigenvalues --- 0.13988 0.14783 0.15009 0.15266 0.15831 Eigenvalues --- 0.15974 0.16070 0.16134 0.16240 0.16322 Eigenvalues --- 0.16599 0.16938 0.17755 0.19044 0.19659 Eigenvalues --- 0.20247 0.20587 0.21036 0.22178 0.23241 Eigenvalues --- 0.24762 0.24875 0.25658 0.26275 0.26785 Eigenvalues --- 0.27228 0.27629 0.28409 0.34024 0.34210 Eigenvalues --- 0.34244 0.34286 0.34343 0.34414 0.34419 Eigenvalues --- 0.34508 0.34627 0.34715 0.35587 0.37748 Eigenvalues --- 0.38396 0.39271 0.40519 0.41636 0.42939 Eigenvalues --- 0.44428 0.49302 0.50969 0.51197 0.51633 Eigenvalues --- 0.59055 0.61062 0.62363 0.68135 0.72771 Eigenvalues --- 0.77047 0.93605 0.97708 1.009311000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.66555 0.33445 Cosine: 0.996 > 0.500 Length: 0.965 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02845505 RMS(Int)= 0.00027541 Iteration 2 RMS(Cart)= 0.00049827 RMS(Int)= 0.00000940 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000940 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86596 0.00067 0.00266 -0.00032 0.00234 2.86831 R2 2.07067 -0.00009 -0.00030 -0.00004 -0.00035 2.07032 R3 2.06518 0.00005 0.00008 0.00011 0.00019 2.06537 R4 2.06808 -0.00010 -0.00026 -0.00021 -0.00047 2.06761 R5 2.32827 -0.00010 -0.00059 0.00064 0.00005 2.32832 R6 2.57927 0.00024 0.00088 -0.00012 0.00075 2.58003 R7 2.76590 0.00032 0.00010 0.00306 0.00317 2.76906 R8 1.91226 0.00008 0.00020 0.00040 0.00060 1.91285 R9 2.91892 -0.00009 -0.00048 -0.00052 -0.00100 2.91792 R10 2.89550 0.00020 0.00068 0.00082 0.00150 2.89699 R11 2.06976 -0.00003 -0.00004 -0.00005 -0.00009 2.06967 R12 2.91833 -0.00025 -0.00081 -0.00047 -0.00128 2.91705 R13 2.65068 -0.00056 -0.00071 -0.00080 -0.00151 2.64917 R14 2.08347 0.00004 0.00002 0.00067 0.00068 2.08415 R15 2.92189 -0.00014 -0.00026 -0.00079 -0.00104 2.92085 R16 2.68244 0.00025 0.00028 0.00040 0.00067 2.68312 R17 2.08150 -0.00009 -0.00027 -0.00018 -0.00044 2.08106 R18 2.69776 -0.00015 0.00006 -0.00009 -0.00003 2.69773 R19 2.89262 -0.00008 -0.00037 -0.00019 -0.00056 2.89206 R20 2.07187 0.00001 0.00013 -0.00027 -0.00014 2.07173 R21 2.67543 -0.00032 0.00008 -0.00128 -0.00120 2.67423 R22 2.63936 0.00017 -0.00020 0.00126 0.00106 2.64042 R23 2.09114 0.00004 0.00022 -0.00030 -0.00008 2.09106 R24 1.83643 0.00002 -0.00011 0.00009 -0.00002 1.83641 R25 2.72493 0.00087 0.00167 0.00128 0.00295 2.72789 R26 2.06467 0.00013 0.00028 0.00001 0.00029 2.06496 R27 2.07104 -0.00009 -0.00022 -0.00028 -0.00050 2.07054 R28 3.01829 -0.00026 0.00073 -0.00446 -0.00373 3.01456 R29 2.78313 0.00070 0.00104 0.00029 0.00132 2.78445 R30 3.05382 0.00099 -0.00003 0.00460 0.00457 3.05839 R31 3.07414 0.00022 -0.00042 0.00214 0.00173 3.07587 R32 1.83282 0.00138 0.00277 0.00016 0.00293 1.83575 R33 1.83498 0.00090 0.00208 -0.00023 0.00185 1.83684 R34 1.83136 -0.00001 -0.00002 -0.00005 -0.00008 1.83129 R35 1.85171 -0.00007 -0.00009 0.00073 0.00064 1.85235 A1 1.90293 -0.00022 -0.00079 -0.00234 -0.00313 1.89980 A2 1.89806 0.00011 -0.00001 0.00071 0.00070 1.89876 A3 1.97860 0.00004 -0.00057 0.00156 0.00099 1.97960 A4 1.87685 -0.00001 0.00024 -0.00090 -0.00066 1.87619 A5 1.89784 0.00010 0.00089 0.00052 0.00141 1.89925 A6 1.90694 -0.00002 0.00028 0.00031 0.00058 1.90753 A7 2.11948 -0.00031 -0.00020 -0.00210 -0.00230 2.11718 A8 2.02384 0.00003 -0.00048 0.00144 0.00096 2.02480 A9 2.13986 0.00028 0.00068 0.00066 0.00134 2.14120 A10 2.11588 0.00003 -0.00093 0.00004 -0.00095 2.11493 A11 2.03796 0.00002 0.00056 -0.00390 -0.00343 2.03454 A12 2.02054 -0.00010 -0.00011 -0.00522 -0.00540 2.01514 A13 1.98254 0.00008 -0.00023 0.00096 0.00073 1.98327 A14 1.90669 0.00001 0.00029 -0.00326 -0.00298 1.90371 A15 1.90771 -0.00006 0.00005 0.00057 0.00062 1.90833 A16 1.88294 -0.00010 -0.00066 0.00011 -0.00055 1.88239 A17 1.89845 0.00007 0.00098 0.00104 0.00202 1.90046 A18 1.88297 -0.00000 -0.00045 0.00057 0.00013 1.88310 A19 1.88439 0.00004 -0.00009 -0.00035 -0.00044 1.88395 A20 2.00181 0.00008 0.00045 0.00201 0.00246 2.00427 A21 1.88470 -0.00003 -0.00061 -0.00105 -0.00167 1.88303 A22 1.94058 -0.00012 0.00013 -0.00280 -0.00267 1.93791 A23 1.87942 0.00001 -0.00003 -0.00033 -0.00036 1.87906 A24 1.86867 0.00001 0.00011 0.00245 0.00257 1.87124 A25 1.93696 -0.00006 0.00017 -0.00026 -0.00009 1.93687 A26 1.86182 0.00002 -0.00035 0.00127 0.00093 1.86274 A27 1.88470 -0.00006 -0.00057 -0.00113 -0.00169 1.88301 A28 1.93193 0.00008 0.00057 -0.00107 -0.00049 1.93144 A29 1.91582 0.00001 0.00013 0.00046 0.00059 1.91641 A30 1.93157 0.00002 -0.00001 0.00074 0.00073 1.93231 A31 1.94121 0.00013 0.00042 -0.00026 0.00017 1.94138 A32 1.96948 0.00009 -0.00024 0.00113 0.00089 1.97036 A33 1.89785 -0.00004 0.00012 -0.00033 -0.00020 1.89765 A34 1.96853 -0.00027 -0.00102 -0.00187 -0.00289 1.96564 A35 1.81087 0.00004 0.00093 0.00004 0.00096 1.81184 A36 1.86600 0.00005 -0.00010 0.00132 0.00122 1.86721 A37 2.02454 -0.00002 0.00029 -0.00016 0.00012 2.02466 A38 1.93592 0.00002 0.00026 0.00162 0.00188 1.93779 A39 1.89472 0.00009 -0.00047 -0.00013 -0.00060 1.89412 A40 1.91508 -0.00001 -0.00031 -0.00011 -0.00042 1.91466 A41 1.88483 -0.00007 0.00013 -0.00024 -0.00012 1.88472 A42 1.91115 -0.00004 0.00014 -0.00063 -0.00049 1.91066 A43 1.92191 0.00001 0.00026 -0.00051 -0.00025 1.92166 A44 1.86784 0.00016 0.00035 0.00105 0.00141 1.86924 A45 1.87619 0.00003 0.00035 -0.00102 -0.00067 1.87552 A46 1.96379 -0.00015 -0.00074 -0.00053 -0.00127 1.96252 A47 1.91851 0.00004 0.00103 0.00140 0.00243 1.92094 A48 1.90924 0.00012 0.00044 0.00159 0.00203 1.91127 A49 1.90461 -0.00010 -0.00146 -0.00261 -0.00407 1.90054 A50 1.89090 0.00006 0.00033 0.00107 0.00140 1.89230 A51 2.12533 0.00111 0.00263 0.00489 0.00752 2.13284 A52 1.99440 -0.00014 -0.00175 0.00214 0.00039 1.99479 A53 1.75326 0.00066 0.00205 0.00033 0.00238 1.75564 A54 1.85727 -0.00016 0.00060 -0.00036 0.00024 1.85750 A55 2.06762 -0.00017 0.00048 -0.00119 -0.00071 2.06691 A56 1.99119 -0.00007 0.00052 -0.00330 -0.00278 1.98841 A57 1.76846 -0.00005 -0.00172 0.00283 0.00112 1.76958 A58 1.94857 0.00026 0.00039 -0.00063 -0.00024 1.94833 A59 1.90717 0.00005 0.00018 -0.00291 -0.00273 1.90444 A60 1.89617 -0.00002 -0.00040 -0.00011 -0.00051 1.89567 A61 1.89350 -0.00046 -0.00088 -0.00057 -0.00145 1.89205 D1 1.24168 -0.00003 0.00452 -0.01299 -0.00847 1.23322 D2 -1.89605 -0.00003 0.00473 -0.01470 -0.00997 -1.90602 D3 -0.79999 0.00005 0.00469 -0.01101 -0.00633 -0.80632 D4 2.34546 0.00005 0.00489 -0.01273 -0.00784 2.33763 D5 -2.92481 -0.00003 0.00472 -0.01296 -0.00824 -2.93306 D6 0.22064 -0.00003 0.00492 -0.01467 -0.00975 0.21089 D7 2.88646 -0.00011 -0.00034 -0.01400 -0.01434 2.87212 D8 0.24965 0.00001 0.00070 0.00710 0.00780 0.25745 D9 -0.25122 -0.00011 -0.00013 -0.01573 -0.01586 -0.26708 D10 -2.88804 0.00001 0.00091 0.00537 0.00628 -2.88176 D11 1.43063 0.00012 -0.00020 0.00239 0.00218 1.43281 D12 -2.74959 0.00006 -0.00099 0.00084 -0.00016 -2.74975 D13 -0.69293 0.00002 -0.00134 -0.00002 -0.00137 -0.69431 D14 -2.21101 0.00003 -0.00105 -0.01818 -0.01921 -2.23023 D15 -0.10805 -0.00003 -0.00184 -0.01972 -0.02155 -0.12960 D16 1.94860 -0.00006 -0.00218 -0.02059 -0.02276 1.92584 D17 -3.13399 0.00004 0.00102 -0.00444 -0.00342 -3.13741 D18 -0.95995 -0.00002 0.00143 -0.00696 -0.00552 -0.96547 D19 1.12169 0.00002 0.00142 -0.00332 -0.00190 1.11979 D20 1.03290 0.00004 0.00127 -0.00101 0.00026 1.03316 D21 -3.07625 -0.00002 0.00168 -0.00352 -0.00184 -3.07809 D22 -0.99461 0.00002 0.00167 0.00011 0.00178 -0.99283 D23 -1.00527 0.00006 0.00164 -0.00230 -0.00067 -1.00593 D24 1.16877 0.00000 0.00205 -0.00481 -0.00276 1.16601 D25 -3.03278 0.00004 0.00204 -0.00118 0.00086 -3.03192 D26 3.06959 -0.00004 0.00022 0.00329 0.00351 3.07309 D27 1.00134 -0.00002 0.00020 0.00272 0.00292 1.00426 D28 -1.09978 -0.00008 0.00036 0.00348 0.00384 -1.09594 D29 -1.05074 0.00001 -0.00031 0.00251 0.00221 -1.04853 D30 -3.11899 0.00002 -0.00032 0.00194 0.00161 -3.11737 D31 1.06308 -0.00003 -0.00017 0.00270 0.00253 1.06561 D32 0.99746 0.00003 0.00026 0.00410 0.00436 1.00181 D33 -1.07079 0.00005 0.00024 0.00352 0.00376 -1.06702 D34 3.11128 -0.00001 0.00040 0.00429 0.00469 3.11596 D35 -0.97089 -0.00004 -0.00095 -0.00215 -0.00310 -0.97399 D36 1.13496 0.00003 -0.00037 -0.00280 -0.00317 1.13179 D37 -3.07144 0.00002 -0.00086 -0.00184 -0.00270 -3.07414 D38 3.10205 -0.00010 -0.00154 -0.00253 -0.00407 3.09798 D39 -1.07528 -0.00003 -0.00096 -0.00318 -0.00414 -1.07942 D40 1.00150 -0.00004 -0.00145 -0.00222 -0.00367 0.99783 D41 1.06006 -0.00005 -0.00173 -0.00374 -0.00547 1.05459 D42 -3.11727 0.00002 -0.00115 -0.00439 -0.00554 -3.12281 D43 -1.04049 0.00002 -0.00164 -0.00343 -0.00507 -1.04556 D44 -0.27022 0.00005 -0.00308 0.02684 0.02377 -0.24645 D45 1.87385 0.00008 -0.00276 0.02567 0.02291 1.89676 D46 -2.36079 0.00003 -0.00266 0.02520 0.02254 -2.33826 D47 0.89361 -0.00003 -0.00087 0.00264 0.00177 0.89538 D48 -1.33888 0.00016 0.00035 0.00448 0.00483 -1.33405 D49 2.87711 0.00007 0.00054 0.00236 0.00290 2.88001 D50 -1.17025 -0.00006 -0.00092 0.00190 0.00099 -1.16926 D51 2.88045 0.00013 0.00031 0.00374 0.00405 2.88450 D52 0.81326 0.00004 0.00050 0.00162 0.00212 0.81538 D53 2.97560 -0.00014 -0.00138 0.00137 -0.00001 2.97559 D54 0.74311 0.00005 -0.00015 0.00321 0.00305 0.74617 D55 -1.32408 -0.00004 0.00003 0.00109 0.00113 -1.32295 D56 3.00630 -0.00001 0.00145 -0.01663 -0.01518 2.99112 D57 -1.16782 -0.00003 0.00178 -0.01678 -0.01500 -1.18282 D58 0.96030 0.00004 0.00233 -0.01641 -0.01408 0.94622 D59 -0.92738 0.00005 0.00212 -0.00006 0.00207 -0.92532 D60 1.30562 0.00005 0.00132 -0.00028 0.00104 1.30666 D61 -2.96479 0.00001 0.00126 0.00042 0.00168 -2.96311 D62 -3.05056 0.00003 0.00229 0.00007 0.00236 -3.04820 D63 1.12949 -0.00005 0.00196 -0.00090 0.00106 1.13055 D64 -0.97948 -0.00006 0.00131 -0.00288 -0.00157 -0.98105 D65 1.01453 0.00000 0.00277 0.00105 0.00382 1.01835 D66 -1.08861 -0.00008 0.00244 0.00008 0.00253 -1.08608 D67 3.08560 -0.00009 0.00179 -0.00190 -0.00011 3.08550 D68 -0.96487 0.00006 0.00224 0.00119 0.00343 -0.96143 D69 -3.06800 -0.00002 0.00191 0.00022 0.00214 -3.06586 D70 1.10621 -0.00003 0.00126 -0.00176 -0.00050 1.10572 D71 1.02058 -0.00008 -0.00141 -0.00236 -0.00377 1.01680 D72 3.09479 0.00001 -0.00176 -0.00172 -0.00348 3.09131 D73 -1.09555 -0.00005 -0.00129 -0.00285 -0.00414 -1.09969 D74 3.03477 0.00003 0.00153 0.00841 0.00994 3.04471 D75 0.93451 -0.00001 0.00141 0.00668 0.00810 0.94261 D76 -1.15154 0.00007 0.00102 0.00789 0.00891 -1.14263 D77 -2.91495 0.00005 -0.01030 0.05077 0.04048 -2.87447 D78 -0.77769 -0.00003 -0.01072 0.05044 0.03972 -0.73797 D79 1.28824 0.00005 -0.01092 0.05113 0.04021 1.32844 D80 -3.09261 0.00013 -0.00046 0.00686 0.00640 -3.08620 D81 0.95755 -0.00005 -0.00149 0.00685 0.00535 0.96291 D82 -0.87889 -0.00018 -0.00054 0.00378 0.00324 -0.87565 D83 -3.13298 0.00009 -0.00053 0.01106 0.01053 -3.12245 D84 0.96618 -0.00015 -0.00020 0.00876 0.00857 0.97474 D85 -1.22588 0.00009 0.00021 0.01152 0.01173 -1.21415 D86 -1.84551 0.00031 0.00927 -0.02512 -0.01585 -1.86136 D87 0.37012 -0.00005 0.00783 -0.02494 -0.01711 0.35301 D88 2.61221 -0.00034 0.00750 -0.02638 -0.01888 2.59333 Item Value Threshold Converged? Maximum Force 0.001384 0.002500 YES RMS Force 0.000227 0.001667 YES Maximum Displacement 0.159633 0.010000 NO RMS Displacement 0.028509 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517842 0.000000 3 O 2.401111 1.232092 0.000000 4 N 2.446538 1.365292 2.280071 0.000000 5 C 3.809308 2.466278 2.813987 1.465324 0.000000 6 C 4.691448 3.271269 3.273244 2.519016 1.544095 7 C 6.080234 4.610886 4.451762 3.833834 2.497108 8 C 6.701360 5.347450 5.465198 4.281332 2.911350 9 O 6.060252 4.842922 5.160219 3.696124 2.430975 10 C 4.789432 3.706397 4.274925 2.442450 1.533023 11 O 4.674843 3.895110 4.618663 2.781126 2.379826 12 C 7.351990 6.113497 6.386566 4.929362 3.806505 13 O 8.259975 7.114560 7.499503 5.842209 4.756502 14 P 9.125748 8.131191 8.655474 6.806618 5.940557 15 O 10.210245 9.261808 9.820207 7.916588 7.036775 16 O 8.126973 7.319427 8.013251 5.983674 5.430221 17 O 9.843096 8.794828 9.214148 7.544747 6.682070 18 O 6.203160 4.697788 4.269441 4.204348 2.864241 19 O 4.554413 3.153044 2.742181 2.979466 2.483526 20 H 1.095565 2.139781 2.787543 3.085660 4.301268 21 H 1.092945 2.137079 2.640365 3.229889 4.546608 22 H 1.094134 2.195740 3.302671 2.571900 4.026957 23 H 2.541813 2.031005 3.142741 1.012239 2.108792 24 H 4.024032 2.646179 2.665081 2.099907 1.095223 25 H 4.949022 3.709485 3.951024 2.788870 2.155651 26 H 6.812884 5.353970 5.106090 4.651917 3.447679 27 H 7.609577 6.225522 6.233408 5.229268 3.801913 28 H 5.013782 4.074747 4.785894 2.715107 2.172178 29 H 5.559943 4.847834 5.586418 3.689688 3.220620 30 H 6.753248 5.631944 6.046456 4.410640 3.550056 31 H 8.048881 6.754983 6.891642 5.671578 4.536019 32 H 8.715466 8.017269 8.771365 6.697296 6.273454 33 H 10.764400 9.685343 10.066746 8.435636 7.505833 34 H 7.163472 5.661162 5.197534 5.149213 3.770324 35 H 3.932349 2.513484 1.850936 2.695108 2.422843 6 7 8 9 10 6 C 0.000000 7 C 1.543634 0.000000 8 C 2.545568 1.545648 0.000000 9 O 2.879082 2.454631 1.427575 0.000000 10 C 2.487124 2.879107 2.410829 1.415141 0.000000 11 O 3.716549 4.139910 3.596053 2.275100 1.397251 12 C 3.219816 2.563519 1.530412 2.461898 3.102812 13 O 4.498287 3.795568 2.398253 2.835773 3.662699 14 P 5.684040 5.203314 3.915738 4.229244 4.768937 15 O 6.952176 6.371795 4.947186 5.060616 5.717939 16 O 5.316597 5.292434 4.200593 4.251482 4.285390 17 O 6.062077 5.540842 4.548212 5.258021 5.776635 18 O 2.379158 1.419845 2.440047 2.954023 3.478107 19 O 1.401879 2.429295 3.785315 4.207313 3.772043 20 H 5.365498 6.628446 7.198043 6.420069 5.213855 21 H 5.163056 6.606801 7.392223 6.901717 5.659941 22 H 4.961461 6.377167 6.801353 6.085516 4.715361 23 H 3.281482 4.505014 4.653211 3.858586 2.464802 24 H 2.163025 2.690346 3.206339 2.645594 2.140425 25 H 1.102886 2.152258 2.757238 3.178695 2.663347 26 H 2.154039 1.101249 2.180611 3.390663 3.846633 27 H 3.471325 2.163105 1.096312 1.996765 3.278878 28 H 2.724909 3.273256 2.706894 2.066659 1.106539 29 H 4.400461 4.618220 3.760421 2.387315 1.922285 30 H 2.986967 2.884198 2.193886 2.783856 2.899345 31 H 3.623709 2.782899 2.166359 3.396003 4.077937 32 H 6.160452 6.214693 5.164987 5.201330 5.148744 33 H 6.875160 6.209907 5.171892 5.914602 6.568962 34 H 3.230688 1.957913 2.665286 3.362566 4.171070 35 H 1.947791 2.988526 4.292393 4.457462 3.904727 11 12 13 14 15 11 O 0.000000 12 C 4.324303 0.000000 13 O 4.567479 1.443535 0.000000 14 P 5.545360 2.661386 1.595238 0.000000 15 O 6.245419 3.923852 2.578744 1.473467 0.000000 16 O 4.988917 2.981500 2.472476 1.618432 2.657204 17 O 6.770972 3.076725 2.581221 1.627680 2.601132 18 O 4.440282 3.788920 4.815918 6.337769 7.358970 19 O 4.852554 4.441414 5.797922 6.954112 8.269515 20 H 4.853658 7.992393 8.820329 9.752868 10.749960 21 H 5.690212 7.989869 9.000713 9.845090 11.003067 22 H 4.512181 7.274755 8.075562 8.778087 9.823338 23 H 2.437217 5.151369 5.870302 6.676494 7.696395 24 H 2.619249 4.412016 5.290473 6.619498 7.615455 25 H 3.962862 2.867212 4.169412 5.112712 6.471761 26 H 5.168810 2.690089 4.020352 5.309347 6.547719 27 H 4.261670 2.127020 2.560924 4.148095 4.957298 28 H 2.059021 2.810515 3.345884 4.157052 5.213037 29 H 0.971785 4.317998 4.246027 5.095786 5.608241 30 H 4.141911 1.092730 2.081185 2.809570 4.204944 31 H 5.356534 1.095683 2.075714 3.039631 4.305580 32 H 5.764454 3.899500 3.355209 2.173048 2.889994 33 H 7.525318 3.788929 3.120282 2.151834 2.608840 34 H 5.105858 3.970239 4.867713 6.423505 7.351511 35 H 4.759489 5.141579 6.420800 7.631250 8.888854 16 17 18 19 20 16 O 0.000000 17 O 2.511788 0.000000 18 O 6.528549 6.781708 0.000000 19 O 6.562305 7.146482 2.812705 0.000000 20 H 8.813794 10.582150 6.557589 5.263409 0.000000 21 H 8.820243 10.430269 6.734862 4.751986 1.764888 22 H 7.642772 9.538470 6.689534 5.042620 1.780658 23 H 5.706167 7.545607 4.966661 3.920284 3.109382 24 H 6.284315 7.414982 2.474307 2.800268 4.275468 25 H 4.568123 5.370205 3.322760 2.024041 5.760353 26 H 5.510009 5.317999 2.082009 2.648043 7.446404 27 H 4.791096 4.767984 2.589440 4.573764 8.022133 28 H 3.395498 5.105913 4.201277 4.022950 5.596933 29 H 4.613466 6.468591 4.989835 5.638427 5.721800 30 H 2.514601 3.177166 4.231228 4.193349 7.483161 31 H 3.588154 2.885160 4.003875 4.619447 8.739350 32 H 0.971439 2.763324 7.476942 7.355655 9.428930 33 H 3.313714 0.972013 7.372962 7.948946 11.480267 34 H 6.844368 6.802459 0.969075 3.645850 7.486998 35 H 7.193892 7.960424 2.985452 0.980220 4.526580 21 22 23 24 25 21 H 0.000000 22 H 1.783778 0.000000 23 H 3.460106 2.263250 0.000000 24 H 4.775447 4.447512 2.771596 0.000000 25 H 5.378471 5.012252 3.338003 3.056739 0.000000 26 H 7.217076 7.114190 5.352202 3.713782 2.451776 27 H 8.316942 7.764486 5.611078 3.854009 3.795508 28 H 5.818593 4.745196 2.548244 3.061292 2.428542 29 H 6.585281 5.294936 3.248827 3.475519 4.531302 30 H 7.351950 6.572855 4.548795 4.377215 2.311698 31 H 8.589022 8.034133 6.005329 5.095540 3.252781 32 H 9.378333 8.143775 6.345062 7.167169 5.337383 33 H 11.364631 10.475510 8.446378 8.175143 6.245149 34 H 7.694847 7.647875 5.873362 3.359341 4.065354 35 H 4.124906 4.583874 3.703091 2.466736 2.736422 26 27 28 29 30 26 H 0.000000 27 H 2.603821 0.000000 28 H 4.036087 3.689070 0.000000 29 H 5.603523 4.303697 2.323427 0.000000 30 H 3.042116 3.061731 2.269477 4.209380 0.000000 31 H 2.460935 2.479502 3.802202 5.397010 1.775179 32 H 6.380681 5.745521 4.199389 5.353345 3.378037 33 H 5.937205 5.212416 5.966874 7.163417 4.056756 34 H 2.299309 2.414829 4.872260 5.534978 4.615880 35 H 3.413242 5.035903 4.327633 5.633646 4.910730 31 32 33 34 35 31 H 0.000000 32 H 4.397044 0.000000 33 H 3.487812 3.463180 0.000000 34 H 4.027927 7.799549 7.283187 0.000000 35 H 5.431218 7.998428 8.768123 3.879417 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.034062 -2.121236 -0.680025 2 6 0 4.184387 -0.889860 -0.423881 3 8 0 4.688200 0.232328 -0.353757 4 7 0 2.844639 -1.107048 -0.275802 5 6 0 1.968871 -0.081973 0.298155 6 6 0 1.525431 0.992886 -0.717851 7 6 0 0.620280 2.001356 0.021403 8 6 0 -0.570997 1.284208 0.696375 9 8 0 -0.128375 0.188525 1.497334 10 6 0 0.707249 -0.753903 0.852210 11 8 0 1.091344 -1.708366 1.797609 12 6 0 -1.664800 0.883717 -0.296279 13 8 0 -2.765482 0.344558 0.466348 14 15 0 -3.934811 -0.502936 -0.211302 15 8 0 -5.007042 -0.905718 0.715624 16 8 0 -3.075552 -1.661429 -0.945394 17 8 0 -4.455281 0.367000 -1.484748 18 8 0 1.432824 2.644815 0.991812 19 8 0 2.574633 1.648023 -1.377573 20 1 0 5.636581 -2.327256 0.211485 21 1 0 5.723715 -1.908585 -1.500810 22 1 0 4.446909 -3.011995 -0.922780 23 1 0 2.555881 -2.064261 -0.117724 24 1 0 2.482584 0.408611 1.131786 25 1 0 0.913342 0.497270 -1.489907 26 1 0 0.248155 2.727375 -0.718307 27 1 0 -1.029859 1.968514 1.419612 28 1 0 0.149753 -1.237898 0.027967 29 1 0 0.277651 -2.057115 2.198413 30 1 0 -1.320965 0.138411 -1.017636 31 1 0 -2.012832 1.764341 -0.847547 32 1 0 -3.647227 -2.275081 -1.435611 33 1 0 -5.322911 0.751420 -1.274393 34 1 0 0.930698 3.377752 1.378826 35 1 0 3.409172 1.452819 -0.901893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6618439 0.1607936 0.1485320 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1809.0997222955 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65561053 A.U. after 11 cycles Convg = 0.5824D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000444157 RMS 0.000070544 Step number 50 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.12D-01 RLast= 1.09D-01 DXMaxT set to 1.77D-01 Eigenvalues --- 0.00007 0.00056 0.00108 0.00215 0.00334 Eigenvalues --- 0.00362 0.00492 0.00650 0.00926 0.01148 Eigenvalues --- 0.01313 0.01438 0.01698 0.01911 0.02510 Eigenvalues --- 0.02995 0.03114 0.04036 0.04460 0.04640 Eigenvalues --- 0.04908 0.04964 0.05325 0.05503 0.05826 Eigenvalues --- 0.06020 0.06243 0.06488 0.06596 0.06955 Eigenvalues --- 0.07068 0.07330 0.07417 0.08012 0.09272 Eigenvalues --- 0.10662 0.11496 0.12599 0.13032 0.13574 Eigenvalues --- 0.14157 0.14749 0.14975 0.15261 0.15805 Eigenvalues --- 0.15934 0.15987 0.16111 0.16166 0.16252 Eigenvalues --- 0.16570 0.17200 0.17760 0.18796 0.19586 Eigenvalues --- 0.20133 0.20394 0.20669 0.21825 0.22678 Eigenvalues --- 0.24759 0.24871 0.25695 0.26274 0.26880 Eigenvalues --- 0.27145 0.27587 0.28413 0.31962 0.34087 Eigenvalues --- 0.34214 0.34270 0.34292 0.34346 0.34409 Eigenvalues --- 0.34425 0.34612 0.34675 0.34872 0.36262 Eigenvalues --- 0.38004 0.39167 0.40354 0.41540 0.41797 Eigenvalues --- 0.43501 0.45865 0.50920 0.50977 0.51375 Eigenvalues --- 0.58211 0.60048 0.62358 0.67832 0.72040 Eigenvalues --- 0.76921 0.93281 0.97036 1.009011000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.58350 0.25351 0.16299 Cosine: 0.920 > 0.500 Length: 0.819 GDIIS step was calculated using 3 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01911392 RMS(Int)= 0.00018011 Iteration 2 RMS(Cart)= 0.00027001 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86831 0.00004 0.00032 0.00018 0.00050 2.86881 R2 2.07032 0.00002 -0.00000 -0.00017 -0.00017 2.07015 R3 2.06537 -0.00002 -0.00004 0.00015 0.00011 2.06547 R4 2.06761 0.00002 0.00007 -0.00013 -0.00006 2.06755 R5 2.32832 -0.00022 -0.00031 0.00039 0.00008 2.32840 R6 2.58003 -0.00010 0.00011 -0.00059 -0.00048 2.57955 R7 2.76906 -0.00023 -0.00127 0.00050 -0.00077 2.76829 R8 1.91285 -0.00001 -0.00015 0.00000 -0.00015 1.91271 R9 2.91792 -0.00001 0.00018 -0.00002 0.00016 2.91808 R10 2.89699 -0.00009 -0.00029 0.00036 0.00007 2.89706 R11 2.06967 0.00001 0.00002 0.00001 0.00002 2.06969 R12 2.91705 0.00013 0.00014 -0.00004 0.00010 2.91714 R13 2.64917 0.00009 0.00028 -0.00040 -0.00011 2.64906 R14 2.08415 -0.00003 -0.00028 0.00019 -0.00008 2.08407 R15 2.92085 0.00001 0.00031 -0.00027 0.00004 2.92089 R16 2.68312 -0.00000 -0.00014 -0.00008 -0.00022 2.68289 R17 2.08106 0.00002 0.00005 -0.00009 -0.00003 2.08103 R18 2.69773 0.00000 0.00004 -0.00018 -0.00013 2.69759 R19 2.89206 0.00006 0.00005 0.00027 0.00032 2.89238 R20 2.07173 0.00001 0.00012 -0.00006 0.00006 2.07178 R21 2.67423 -0.00001 0.00054 -0.00026 0.00028 2.67451 R22 2.64042 -0.00015 -0.00054 0.00030 -0.00024 2.64018 R23 2.09106 -0.00001 0.00014 -0.00030 -0.00016 2.09090 R24 1.83641 -0.00002 -0.00005 -0.00000 -0.00005 1.83636 R25 2.72789 -0.00006 -0.00042 0.00018 -0.00024 2.72765 R26 2.06496 -0.00004 0.00002 -0.00021 -0.00019 2.06477 R27 2.07054 -0.00000 0.00010 0.00020 0.00030 2.07084 R28 3.01456 0.00018 0.00191 0.00312 0.00503 3.01959 R29 2.78445 -0.00006 -0.00005 0.00050 0.00045 2.78490 R30 3.05839 -0.00044 -0.00192 -0.00080 -0.00272 3.05568 R31 3.07587 -0.00022 -0.00092 -0.00209 -0.00301 3.07286 R32 1.83575 -0.00013 0.00013 0.00074 0.00087 1.83662 R33 1.83684 -0.00004 0.00024 0.00022 0.00046 1.83729 R34 1.83129 0.00001 0.00002 -0.00007 -0.00005 1.83124 R35 1.85235 -0.00009 -0.00031 0.00038 0.00007 1.85242 A1 1.89980 0.00004 0.00092 -0.00074 0.00018 1.89998 A2 1.89876 -0.00002 -0.00030 0.00008 -0.00022 1.89854 A3 1.97960 -0.00002 -0.00069 0.00071 0.00001 1.97961 A4 1.87619 0.00002 0.00039 -0.00049 -0.00010 1.87609 A5 1.89925 -0.00002 -0.00015 0.00050 0.00035 1.89960 A6 1.90753 0.00001 -0.00011 -0.00012 -0.00023 1.90730 A7 2.11718 0.00016 0.00086 -0.00099 -0.00013 2.11705 A8 2.02480 -0.00007 -0.00063 0.00075 0.00012 2.02492 A9 2.14120 -0.00009 -0.00023 0.00024 0.00001 2.14121 A10 2.11493 -0.00010 -0.00005 0.00016 0.00013 2.11506 A11 2.03454 0.00006 0.00170 -0.00108 0.00065 2.03518 A12 2.01514 0.00005 0.00220 -0.00176 0.00046 2.01560 A13 1.98327 0.00002 -0.00042 0.00088 0.00047 1.98374 A14 1.90371 -0.00002 0.00138 -0.00122 0.00016 1.90387 A15 1.90833 -0.00001 -0.00024 0.00063 0.00040 1.90873 A16 1.88239 0.00002 -0.00009 -0.00118 -0.00128 1.88111 A17 1.90046 -0.00004 -0.00036 0.00081 0.00045 1.90091 A18 1.88310 0.00003 -0.00027 0.00001 -0.00026 1.88284 A19 1.88395 -0.00003 0.00014 0.00015 0.00029 1.88424 A20 2.00427 -0.00007 -0.00081 0.00117 0.00037 2.00464 A21 1.88303 0.00003 0.00040 -0.00104 -0.00065 1.88238 A22 1.93791 0.00008 0.00117 -0.00111 0.00007 1.93797 A23 1.87906 0.00000 0.00014 0.00004 0.00017 1.87923 A24 1.87124 -0.00001 -0.00101 0.00072 -0.00029 1.87095 A25 1.93687 0.00000 0.00012 0.00042 0.00054 1.93741 A26 1.86274 -0.00004 -0.00055 0.00063 0.00007 1.86281 A27 1.88301 0.00003 0.00043 -0.00068 -0.00025 1.88276 A28 1.93144 0.00002 0.00048 -0.00072 -0.00024 1.93121 A29 1.91641 -0.00001 -0.00018 0.00013 -0.00006 1.91635 A30 1.93231 -0.00001 -0.00031 0.00024 -0.00006 1.93224 A31 1.94138 -0.00006 0.00014 -0.00050 -0.00037 1.94101 A32 1.97036 0.00002 -0.00049 0.00008 -0.00041 1.96996 A33 1.89765 0.00006 0.00014 -0.00035 -0.00021 1.89744 A34 1.96564 0.00005 0.00071 -0.00005 0.00066 1.96630 A35 1.81184 -0.00001 0.00005 0.00026 0.00030 1.81214 A36 1.86721 -0.00006 -0.00056 0.00062 0.00007 1.86728 A37 2.02466 0.00007 0.00009 -0.00094 -0.00085 2.02381 A38 1.93779 -0.00001 -0.00065 -0.00054 -0.00120 1.93660 A39 1.89412 -0.00005 0.00002 -0.00030 -0.00028 1.89384 A40 1.91466 0.00001 0.00002 0.00038 0.00040 1.91506 A41 1.88472 0.00003 0.00011 0.00043 0.00054 1.88525 A42 1.91066 0.00001 0.00027 0.00023 0.00050 1.91116 A43 1.92166 0.00001 0.00023 -0.00020 0.00003 1.92169 A44 1.86924 -0.00009 -0.00041 -0.00063 -0.00105 1.86820 A45 1.87552 0.00008 0.00045 -0.00008 0.00037 1.87589 A46 1.96252 0.00005 0.00017 0.00042 0.00059 1.96311 A47 1.92094 -0.00008 -0.00051 -0.00183 -0.00234 1.91860 A48 1.91127 -0.00012 -0.00063 0.00230 0.00167 1.91294 A49 1.90054 0.00008 0.00098 -0.00093 0.00005 1.90059 A50 1.89230 -0.00000 -0.00042 0.00009 -0.00033 1.89197 A51 2.13284 -0.00022 -0.00185 0.00045 -0.00140 2.13145 A52 1.99479 0.00001 -0.00101 0.00084 -0.00018 1.99461 A53 1.75564 -0.00001 0.00001 0.00060 0.00061 1.75626 A54 1.85750 -0.00011 0.00020 -0.00096 -0.00076 1.85674 A55 2.06691 -0.00003 0.00053 -0.00068 -0.00016 2.06676 A56 1.98841 0.00021 0.00141 -0.00103 0.00038 1.98879 A57 1.76958 -0.00012 -0.00130 0.00136 0.00006 1.76964 A58 1.94833 -0.00003 0.00029 0.00012 0.00041 1.94873 A59 1.90444 0.00008 0.00122 -0.00051 0.00071 1.90514 A60 1.89567 0.00002 0.00002 -0.00020 -0.00018 1.89548 A61 1.89205 0.00012 0.00017 -0.00005 0.00012 1.89217 D1 1.23322 0.00001 0.00573 -0.00818 -0.00245 1.23077 D2 -1.90602 0.00002 0.00646 -0.00862 -0.00216 -1.90818 D3 -0.80632 -0.00002 0.00492 -0.00722 -0.00230 -0.80862 D4 2.33763 -0.00001 0.00565 -0.00767 -0.00202 2.33561 D5 -2.93306 -0.00000 0.00573 -0.00760 -0.00186 -2.93492 D6 0.21089 0.00000 0.00646 -0.00804 -0.00158 0.20931 D7 2.87212 0.00002 0.00581 -0.00330 0.00250 2.87463 D8 0.25745 -0.00001 -0.00291 0.00272 -0.00019 0.25726 D9 -0.26708 0.00003 0.00654 -0.00375 0.00279 -0.26429 D10 -2.88176 -0.00000 -0.00217 0.00228 0.00010 -2.88165 D11 1.43281 -0.00007 -0.00101 -0.00181 -0.00281 1.43000 D12 -2.74975 -0.00005 -0.00042 -0.00360 -0.00402 -2.75377 D13 -0.69431 -0.00003 -0.00008 -0.00393 -0.00401 -0.69831 D14 -2.23023 -0.00004 0.00749 -0.00759 -0.00010 -2.23032 D15 -0.12960 -0.00001 0.00808 -0.00938 -0.00130 -0.13091 D16 1.92584 0.00001 0.00842 -0.00971 -0.00129 1.92455 D17 -3.13741 0.00002 0.00192 -0.00162 0.00031 -3.13710 D18 -0.96547 0.00005 0.00300 -0.00211 0.00089 -0.96459 D19 1.11979 0.00001 0.00149 -0.00120 0.00029 1.12007 D20 1.03316 0.00001 0.00051 0.00019 0.00070 1.03386 D21 -3.07809 0.00005 0.00159 -0.00030 0.00128 -3.07681 D22 -0.99283 0.00001 0.00007 0.00061 0.00068 -0.99214 D23 -1.00593 -0.00001 0.00107 0.00039 0.00147 -1.00447 D24 1.16601 0.00002 0.00215 -0.00010 0.00205 1.16805 D25 -3.03192 -0.00002 0.00064 0.00081 0.00145 -3.03047 D26 3.07309 -0.00002 -0.00136 -0.00204 -0.00339 3.06970 D27 1.00426 -0.00002 -0.00112 -0.00205 -0.00317 1.00109 D28 -1.09594 -0.00000 -0.00142 -0.00185 -0.00327 -1.09922 D29 -1.04853 0.00000 -0.00107 -0.00245 -0.00352 -1.05206 D30 -3.11737 0.00001 -0.00083 -0.00247 -0.00330 -3.12067 D31 1.06561 0.00002 -0.00114 -0.00227 -0.00340 1.06221 D32 1.00181 -0.00002 -0.00169 -0.00212 -0.00381 0.99801 D33 -1.06702 -0.00001 -0.00145 -0.00214 -0.00359 -1.07061 D34 3.11596 0.00000 -0.00176 -0.00193 -0.00369 3.11227 D35 -0.97399 -0.00001 0.00083 0.00058 0.00141 -0.97258 D36 1.13179 -0.00001 0.00114 0.00033 0.00147 1.13327 D37 -3.07414 -0.00003 0.00071 0.00060 0.00131 -3.07284 D38 3.09798 0.00004 0.00094 -0.00027 0.00068 3.09866 D39 -1.07942 0.00005 0.00126 -0.00051 0.00075 -1.07868 D40 0.99783 0.00003 0.00082 -0.00024 0.00058 0.99841 D41 1.05459 0.00001 0.00144 -0.00055 0.00089 1.05548 D42 -3.12281 0.00002 0.00175 -0.00079 0.00096 -3.12185 D43 -1.04556 -0.00000 0.00131 -0.00052 0.00079 -1.04477 D44 -0.24645 0.00000 -0.01140 0.01159 0.00019 -0.24626 D45 1.89676 -0.00002 -0.01089 0.01180 0.00091 1.89767 D46 -2.33826 0.00002 -0.01068 0.01166 0.00098 -2.33728 D47 0.89538 -0.00003 -0.00116 -0.00029 -0.00145 0.89393 D48 -1.33405 -0.00006 -0.00184 0.00013 -0.00170 -1.33575 D49 2.88001 -0.00004 -0.00094 -0.00045 -0.00140 2.87862 D50 -1.16926 0.00001 -0.00086 -0.00087 -0.00173 -1.17099 D51 2.88450 -0.00003 -0.00154 -0.00045 -0.00199 2.88251 D52 0.81538 -0.00000 -0.00064 -0.00104 -0.00168 0.81370 D53 2.97559 0.00002 -0.00067 -0.00078 -0.00145 2.97414 D54 0.74617 -0.00002 -0.00135 -0.00036 -0.00171 0.74446 D55 -1.32295 0.00001 -0.00045 -0.00095 -0.00141 -1.32436 D56 2.99112 0.00001 0.00703 -0.01099 -0.00396 2.98716 D57 -1.18282 0.00000 0.00711 -0.01051 -0.00340 -1.18621 D58 0.94622 0.00000 0.00700 -0.01068 -0.00367 0.94255 D59 -0.92532 0.00001 0.00018 -0.00166 -0.00148 -0.92680 D60 1.30666 0.00003 0.00021 -0.00201 -0.00180 1.30487 D61 -2.96311 -0.00003 -0.00009 -0.00115 -0.00123 -2.96434 D62 -3.04820 -0.00011 0.00013 -0.00813 -0.00800 -3.05620 D63 1.13055 -0.00004 0.00051 -0.01119 -0.01068 1.11987 D64 -0.98105 -0.00001 0.00129 -0.01031 -0.00902 -0.99007 D65 1.01835 -0.00009 -0.00024 -0.00747 -0.00771 1.01064 D66 -1.08608 -0.00002 0.00014 -0.01053 -0.01039 -1.09647 D67 3.08550 0.00001 0.00092 -0.00965 -0.00873 3.07677 D68 -0.96143 -0.00006 -0.00034 -0.00811 -0.00845 -0.96988 D69 -3.06586 0.00001 0.00004 -0.01118 -0.01113 -3.07700 D70 1.10572 0.00003 0.00082 -0.01029 -0.00947 1.09625 D71 1.01680 0.00001 0.00088 0.00348 0.00436 1.02116 D72 3.09131 -0.00005 0.00059 0.00306 0.00365 3.09496 D73 -1.09969 -0.00001 0.00109 0.00320 0.00430 -1.09539 D74 3.04471 0.00000 -0.00339 -0.00141 -0.00481 3.03990 D75 0.94261 0.00003 -0.00268 -0.00084 -0.00352 0.93909 D76 -1.14263 -0.00001 -0.00321 -0.00126 -0.00447 -1.14710 D77 -2.87447 0.00004 -0.02188 0.04403 0.02215 -2.85232 D78 -0.73797 0.00008 -0.02177 0.04587 0.02410 -0.71387 D79 1.32844 0.00005 -0.02207 0.04677 0.02470 1.35315 D80 -3.08620 -0.00016 -0.00289 -0.02926 -0.03215 -3.11836 D81 0.96291 -0.00013 -0.00296 -0.02934 -0.03230 0.93061 D82 -0.87565 0.00003 -0.00161 -0.03076 -0.03237 -0.90803 D83 -3.12245 0.00006 -0.00464 0.01221 0.00757 -3.11488 D84 0.97474 0.00007 -0.00366 0.01107 0.00741 0.98215 D85 -1.21415 -0.00009 -0.00478 0.01174 0.00696 -1.20719 D86 -1.86136 -0.00004 0.01112 -0.01715 -0.00603 -1.86739 D87 0.35301 0.00004 0.01094 -0.01752 -0.00658 0.34643 D88 2.59333 0.00005 0.01152 -0.01801 -0.00650 2.58683 Item Value Threshold Converged? Maximum Force 0.000444 0.002500 YES RMS Force 0.000071 0.001667 YES Maximum Displacement 0.114385 0.010000 NO RMS Displacement 0.019114 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518109 0.000000 3 O 2.401298 1.232134 0.000000 4 N 2.446648 1.365039 2.279888 0.000000 5 C 3.809397 2.465792 2.813343 1.464918 0.000000 6 C 4.690301 3.269957 3.271465 2.519140 1.544182 7 C 6.079727 4.610018 4.450270 3.833972 2.497487 8 C 6.701705 5.347001 5.463958 4.281625 2.911581 9 O 6.060417 4.841891 5.158431 3.695261 2.430131 10 C 4.790802 3.706753 4.275007 2.442292 1.533059 11 O 4.675961 3.895439 4.619862 2.779002 2.379518 12 C 7.353445 6.114220 6.386426 4.931124 3.807579 13 O 8.254656 7.109306 7.494847 5.837007 4.752177 14 P 9.099737 8.108703 8.637154 6.783404 5.922648 15 O 10.160328 9.220146 9.787206 7.873249 7.004256 16 O 8.082850 7.275611 7.969870 5.941702 5.392945 17 O 9.849840 8.804502 9.227791 7.552673 6.691745 18 O 6.203707 4.697774 4.268500 4.205073 2.865603 19 O 4.552479 3.151526 2.740214 2.979782 2.483844 20 H 1.095476 2.140080 2.786909 3.086647 4.302898 21 H 1.093001 2.137192 2.641025 3.229283 4.545643 22 H 1.094100 2.195960 3.302963 2.572017 4.026879 23 H 2.542442 2.031109 3.142791 1.012161 2.108658 24 H 4.025696 2.647330 2.666442 2.099851 1.095235 25 H 4.947071 3.707635 3.948958 2.788702 2.155208 26 H 6.811665 5.352760 5.104503 4.651869 3.447813 27 H 7.609522 6.224522 6.231402 5.229042 3.801759 28 H 5.016667 4.076081 4.786107 2.716919 2.172443 29 H 5.563039 4.849016 5.587420 3.688968 3.219738 30 H 6.756035 5.633206 6.045350 4.414358 3.552366 31 H 8.055608 6.760747 6.896154 5.678388 4.540678 32 H 8.660019 7.964439 8.720136 6.647199 6.231315 33 H 10.772885 9.699508 10.088505 8.446107 7.520566 34 H 7.164344 5.661314 5.196294 5.150460 3.772448 35 H 3.930233 2.511807 1.848698 2.695165 2.423392 6 7 8 9 10 6 C 0.000000 7 C 1.543686 0.000000 8 C 2.546102 1.545668 0.000000 9 O 2.878575 2.454283 1.427505 0.000000 10 C 2.486065 2.878548 2.410253 1.415290 0.000000 11 O 3.715641 4.140572 3.596017 2.275564 1.397125 12 C 3.221169 2.563330 1.530582 2.462523 3.101839 13 O 4.496522 3.795971 2.398616 2.832739 3.655192 14 P 5.674038 5.202392 3.915080 4.217794 4.745247 15 O 6.935632 6.371504 4.945331 5.037509 5.676102 16 O 5.277747 5.263919 4.182866 4.234440 4.252885 17 O 6.081089 5.561873 4.561956 5.261685 5.775922 18 O 2.379171 1.419726 2.439769 2.954276 3.479800 19 O 1.401820 2.429347 3.785685 4.206701 3.771353 20 H 5.365368 6.629292 7.200225 6.422539 5.218124 21 H 5.160171 6.604614 7.390907 6.900538 5.659712 22 H 4.960907 6.377018 6.801977 6.085647 4.716175 23 H 3.281762 4.505441 4.654014 3.858484 2.465162 24 H 2.163442 2.690486 3.204916 2.642574 2.140273 25 H 1.102841 2.152402 2.758448 3.178644 2.661073 26 H 2.153884 1.101231 2.180574 3.390253 3.845189 27 H 3.471497 2.162990 1.096341 1.996959 3.278867 28 H 2.722207 3.270121 2.704669 2.067081 1.106455 29 H 4.398620 4.616575 3.757815 2.385510 1.921451 30 H 2.984630 2.879569 2.194375 2.789482 2.903205 31 H 3.630305 2.784547 2.164925 3.395235 4.078831 32 H 6.117700 6.185211 5.147824 5.183429 5.112650 33 H 6.904756 6.245172 5.195082 5.920899 6.568678 34 H 3.230356 1.957667 2.666382 3.365417 4.174495 35 H 1.947849 2.989056 4.292952 4.457019 3.904894 11 12 13 14 15 11 O 0.000000 12 C 4.322665 0.000000 13 O 4.558014 1.443410 0.000000 14 P 5.515129 2.662616 1.597898 0.000000 15 O 6.189199 3.925791 2.581067 1.473708 0.000000 16 O 4.958892 2.965428 2.474033 1.616995 2.656029 17 O 6.761707 3.091386 2.581322 1.626087 2.600288 18 O 4.444556 3.788369 4.816813 6.338202 7.360579 19 O 4.852279 4.442553 5.796867 6.946099 8.256872 20 H 4.858934 7.995691 8.817293 9.729068 10.700994 21 H 5.690331 7.989196 8.993757 9.817996 10.953908 22 H 4.511116 7.276809 8.069728 8.749148 9.767025 23 H 2.434007 5.153645 5.864418 6.649051 7.643790 24 H 2.620358 4.411508 5.285374 6.603040 7.585403 25 H 3.959726 2.869623 4.167588 5.100967 6.452931 26 H 5.168495 2.689038 4.022070 5.313934 6.558675 27 H 4.262763 2.127241 2.565395 4.156988 4.970997 28 H 2.058868 2.807603 3.335943 4.127711 5.164947 29 H 0.971759 4.314331 4.233922 5.062773 5.545471 30 H 4.146010 1.092629 2.082194 2.803376 4.195942 31 H 5.356104 1.095843 2.075764 3.051559 4.324009 32 H 5.728957 3.884681 3.357510 2.172346 2.891671 33 H 7.512281 3.811790 3.123568 2.151055 2.607524 34 H 5.112729 3.969858 4.871606 6.430780 7.365405 35 H 4.760346 5.142889 6.419335 7.620983 8.871211 16 17 18 19 20 16 O 0.000000 17 O 2.509507 0.000000 18 O 6.503620 6.801402 0.000000 19 O 6.520833 7.170004 2.812388 0.000000 20 H 8.774990 10.589345 6.559415 5.261638 0.000000 21 H 8.771318 10.437332 6.734153 4.748337 1.764796 22 H 7.599174 9.542247 6.690250 5.041596 1.780779 23 H 5.665786 7.548453 4.967859 3.920500 3.111547 24 H 6.250307 7.423944 2.475881 2.801931 4.278419 25 H 4.525225 5.389664 3.322771 2.023744 5.759591 26 H 5.481246 5.345157 2.081847 2.648144 7.446398 27 H 4.784539 4.782831 2.588291 4.573653 8.023898 28 H 3.356351 5.101330 4.200511 4.020477 5.602877 29 H 4.591538 6.452543 4.991117 5.637230 5.729055 30 H 2.488693 3.188707 4.227992 4.189040 7.488519 31 H 3.577651 2.912540 4.002547 4.626533 8.746787 32 H 0.971899 2.758302 7.451049 7.308816 9.379369 33 H 3.310480 0.972255 7.407554 7.986357 11.488435 34 H 6.826182 6.823743 0.969049 3.644131 7.489563 35 H 7.152543 7.981581 2.986042 0.980257 4.524337 21 22 23 24 25 21 H 0.000000 22 H 1.783652 0.000000 23 H 3.459836 2.263617 0.000000 24 H 4.776972 4.448328 2.771319 0.000000 25 H 5.374268 5.011082 3.337930 3.056602 0.000000 26 H 7.213884 7.113429 5.352238 3.714272 2.451419 27 H 8.315352 7.764754 5.611526 3.851850 3.796657 28 H 5.818959 4.748450 2.551943 3.061286 2.424180 29 H 6.587164 5.296759 3.248502 3.474470 4.528075 30 H 7.351117 6.577404 4.554998 4.378242 2.309201 31 H 8.594204 8.041914 6.012381 5.097327 3.262699 32 H 9.317211 8.087642 6.295272 7.129068 5.289765 33 H 11.375244 10.478159 8.447992 8.190239 6.273772 34 H 7.693983 7.649093 5.875497 3.361790 4.065009 35 H 4.121616 4.582529 3.703041 2.469224 2.736011 26 27 28 29 30 26 H 0.000000 27 H 2.604197 0.000000 28 H 4.031286 3.687642 0.000000 29 H 5.600943 4.301849 2.324172 0.000000 30 H 3.033079 3.062374 2.272353 4.213931 0.000000 31 H 2.462732 2.474161 3.802265 5.393321 1.775016 32 H 6.351179 5.740663 4.156324 5.326913 3.351889 33 H 5.983518 5.238918 5.960875 7.140090 4.072978 34 H 2.297752 2.415629 4.872580 5.538861 4.612323 35 H 3.413884 5.035878 4.326498 5.633604 4.908087 31 32 33 34 35 31 H 0.000000 32 H 4.388415 0.000000 33 H 3.529241 3.456198 0.000000 34 H 4.023885 7.781550 7.321761 0.000000 35 H 5.437684 7.951084 8.801847 3.878916 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.019141 -2.136632 -0.671191 2 6 0 4.174339 -0.900906 -0.418316 3 8 0 4.682761 0.219489 -0.352170 4 7 0 2.834132 -1.112207 -0.268226 5 6 0 1.962614 -0.080960 0.300079 6 6 0 1.525265 0.992158 -0.720529 7 6 0 0.624169 2.008045 0.013615 8 6 0 -0.570516 1.299927 0.692134 9 8 0 -0.132760 0.205353 1.497147 10 6 0 0.696167 -0.744274 0.853614 11 8 0 1.073612 -1.700197 1.800031 12 6 0 -1.666901 0.901683 -0.298837 13 8 0 -2.766079 0.361214 0.464795 14 15 0 -3.922306 -0.510720 -0.210590 15 8 0 -4.974739 -0.949106 0.723228 16 8 0 -3.043091 -1.639472 -0.963966 17 8 0 -4.476177 0.357785 -1.468796 18 8 0 1.439088 2.652913 0.980918 19 8 0 2.577813 1.639478 -1.382508 20 1 0 5.623399 -2.340846 0.219447 21 1 0 5.707334 -1.929864 -1.494774 22 1 0 4.428268 -3.026264 -0.908843 23 1 0 2.541100 -2.067477 -0.106791 24 1 0 2.476623 0.410081 1.133274 25 1 0 0.911671 0.495906 -1.490916 26 1 0 0.255450 2.731899 -0.729885 27 1 0 -1.025263 1.989774 1.412745 28 1 0 0.135962 -1.225388 0.029634 29 1 0 0.257164 -2.039695 2.203107 30 1 0 -1.324802 0.159812 -1.024395 31 1 0 -2.015139 1.785272 -0.845528 32 1 0 -3.603999 -2.258980 -1.460133 33 1 0 -5.353631 0.714144 -1.248882 34 1 0 0.941077 3.391966 1.361499 35 1 0 3.411363 1.442009 -0.905954 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6597826 0.1615164 0.1490154 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1810.0996752701 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65560720 A.U. after 11 cycles Convg = 0.4626D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001451429 RMS 0.000147755 Step number 51 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.56D-01 RLast= 7.96D-02 DXMaxT set to 8.84D-02 Eigenvalues --- 0.00000 0.00108 0.00167 0.00268 0.00355 Eigenvalues --- 0.00368 0.00651 0.00672 0.00917 0.01179 Eigenvalues --- 0.01327 0.01439 0.01693 0.01913 0.02500 Eigenvalues --- 0.02996 0.03149 0.04029 0.04479 0.04683 Eigenvalues --- 0.04916 0.04988 0.05363 0.05556 0.05949 Eigenvalues --- 0.06034 0.06299 0.06498 0.06599 0.06977 Eigenvalues --- 0.07156 0.07320 0.07418 0.08012 0.09270 Eigenvalues --- 0.10705 0.11586 0.12572 0.13035 0.13661 Eigenvalues --- 0.14103 0.14770 0.15000 0.15267 0.15873 Eigenvalues --- 0.15974 0.16103 0.16145 0.16201 0.16272 Eigenvalues --- 0.16662 0.17250 0.17743 0.18922 0.19633 Eigenvalues --- 0.20318 0.20578 0.21432 0.22500 0.22555 Eigenvalues --- 0.24797 0.24883 0.25695 0.26265 0.26893 Eigenvalues --- 0.27267 0.27677 0.28460 0.34093 0.34211 Eigenvalues --- 0.34266 0.34286 0.34345 0.34406 0.34421 Eigenvalues --- 0.34556 0.34629 0.34705 0.35818 0.37634 Eigenvalues --- 0.38743 0.39881 0.40583 0.41575 0.42755 Eigenvalues --- 0.44010 0.47225 0.50935 0.50985 0.51399 Eigenvalues --- 0.57956 0.60020 0.62373 0.68056 0.72045 Eigenvalues --- 0.76946 0.93274 0.97055 1.009891000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.21182 0.60035 0.14338 0.01823 0.26138 DIIS coeff's: -0.23516 Cosine: 0.953 > 0.500 Length: 0.924 GDIIS step was calculated using 6 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01361745 RMS(Int)= 0.00011223 Iteration 2 RMS(Cart)= 0.00016219 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86881 -0.00010 -0.00054 0.00006 -0.00048 2.86833 R2 2.07015 0.00006 0.00018 -0.00002 0.00016 2.07031 R3 2.06547 -0.00004 -0.00013 0.00004 -0.00009 2.06538 R4 2.06755 0.00004 0.00011 -0.00002 0.00009 2.06764 R5 2.32840 -0.00021 -0.00012 -0.00004 -0.00016 2.32823 R6 2.57955 0.00005 0.00028 -0.00011 0.00016 2.57971 R7 2.76829 0.00001 0.00004 0.00002 0.00005 2.76835 R8 1.91271 0.00004 0.00002 -0.00003 -0.00001 1.91270 R9 2.91808 0.00006 0.00004 -0.00007 -0.00003 2.91805 R10 2.89706 -0.00004 -0.00024 -0.00023 -0.00047 2.89660 R11 2.06969 0.00001 -0.00001 0.00002 0.00001 2.06970 R12 2.91714 0.00015 0.00016 0.00012 0.00028 2.91742 R13 2.64906 0.00011 0.00030 -0.00007 0.00023 2.64929 R14 2.08407 -0.00000 -0.00006 -0.00002 -0.00009 2.08398 R15 2.92089 0.00005 0.00015 -0.00019 -0.00003 2.92086 R16 2.68289 0.00011 0.00009 0.00009 0.00018 2.68307 R17 2.08103 0.00004 0.00009 0.00002 0.00012 2.08114 R18 2.69759 0.00002 0.00005 -0.00004 0.00001 2.69761 R19 2.89238 0.00008 -0.00012 0.00015 0.00003 2.89241 R20 2.07178 -0.00002 -0.00001 0.00002 0.00001 2.07180 R21 2.67451 -0.00016 -0.00008 0.00005 -0.00003 2.67448 R22 2.64018 0.00002 -0.00002 -0.00004 -0.00007 2.64012 R23 2.09090 -0.00000 0.00017 -0.00012 0.00005 2.09095 R24 1.83636 0.00004 0.00004 0.00001 0.00005 1.83641 R25 2.72765 -0.00006 -0.00022 0.00012 -0.00010 2.72755 R26 2.06477 -0.00008 0.00007 -0.00009 -0.00002 2.06475 R27 2.07084 -0.00001 -0.00011 -0.00007 -0.00019 2.07066 R28 3.01959 -0.00145 -0.00313 -0.00026 -0.00339 3.01619 R29 2.78490 -0.00038 -0.00050 -0.00003 -0.00053 2.78437 R30 3.05568 0.00056 0.00124 0.00035 0.00159 3.05726 R31 3.07286 0.00064 0.00194 -0.00014 0.00180 3.07466 R32 1.83662 -0.00059 -0.00100 -0.00003 -0.00103 1.83559 R33 1.83729 -0.00029 -0.00054 -0.00003 -0.00057 1.83672 R34 1.83124 0.00002 0.00005 0.00002 0.00007 1.83131 R35 1.85242 -0.00011 -0.00017 -0.00010 -0.00027 1.85215 A1 1.89998 0.00002 0.00033 -0.00028 0.00005 1.90003 A2 1.89854 -0.00002 0.00005 0.00007 0.00012 1.89866 A3 1.97961 -0.00002 -0.00030 0.00023 -0.00007 1.97954 A4 1.87609 0.00003 0.00027 -0.00011 0.00015 1.87624 A5 1.89960 -0.00003 -0.00045 0.00013 -0.00032 1.89928 A6 1.90730 0.00002 0.00014 -0.00007 0.00008 1.90737 A7 2.11705 0.00011 0.00052 -0.00006 0.00047 2.11752 A8 2.02492 -0.00014 -0.00037 0.00010 -0.00027 2.02465 A9 2.14121 0.00003 -0.00016 -0.00004 -0.00020 2.14101 A10 2.11506 0.00012 0.00012 -0.00053 -0.00041 2.11466 A11 2.03518 -0.00005 0.00024 -0.00044 -0.00018 2.03500 A12 2.01560 -0.00006 0.00067 -0.00038 0.00030 2.01590 A13 1.98374 0.00007 -0.00042 0.00033 -0.00009 1.98365 A14 1.90387 -0.00006 0.00040 0.00015 0.00054 1.90442 A15 1.90873 -0.00001 -0.00045 -0.00019 -0.00064 1.90808 A16 1.88111 0.00003 0.00101 -0.00006 0.00095 1.88206 A17 1.90091 -0.00005 -0.00056 -0.00018 -0.00074 1.90017 A18 1.88284 0.00003 0.00007 -0.00006 0.00001 1.88285 A19 1.88424 -0.00004 -0.00012 -0.00022 -0.00033 1.88390 A20 2.00464 -0.00000 -0.00061 -0.00010 -0.00071 2.00393 A21 1.88238 0.00003 0.00069 0.00027 0.00096 1.88334 A22 1.93797 0.00002 0.00043 0.00038 0.00081 1.93878 A23 1.87923 -0.00001 -0.00009 -0.00000 -0.00010 1.87913 A24 1.87095 -0.00000 -0.00026 -0.00031 -0.00058 1.87037 A25 1.93741 -0.00005 -0.00038 -0.00021 -0.00059 1.93682 A26 1.86281 -0.00003 -0.00028 0.00019 -0.00009 1.86272 A27 1.88276 0.00003 0.00038 -0.00005 0.00034 1.88310 A28 1.93121 0.00006 0.00037 0.00021 0.00057 1.93178 A29 1.91635 0.00001 -0.00002 -0.00010 -0.00012 1.91624 A30 1.93224 -0.00002 -0.00008 -0.00005 -0.00013 1.93211 A31 1.94101 0.00001 0.00032 0.00038 0.00070 1.94171 A32 1.96996 -0.00003 -0.00000 0.00009 0.00009 1.97005 A33 1.89744 0.00007 0.00029 0.00030 0.00059 1.89803 A34 1.96630 0.00002 -0.00005 -0.00064 -0.00069 1.96561 A35 1.81214 -0.00005 -0.00043 -0.00012 -0.00055 1.81159 A36 1.86728 -0.00001 -0.00017 -0.00000 -0.00018 1.86710 A37 2.02381 0.00007 0.00075 0.00026 0.00101 2.02482 A38 1.93660 0.00004 0.00060 -0.00036 0.00024 1.93684 A39 1.89384 0.00010 0.00034 0.00001 0.00034 1.89418 A40 1.91506 -0.00002 -0.00027 0.00055 0.00028 1.91535 A41 1.88525 -0.00009 -0.00043 -0.00003 -0.00046 1.88480 A42 1.91116 -0.00002 -0.00030 -0.00018 -0.00048 1.91068 A43 1.92169 0.00000 0.00007 0.00000 0.00007 1.92176 A44 1.86820 0.00012 0.00060 -0.00000 0.00060 1.86880 A45 1.87589 0.00014 -0.00013 0.00009 -0.00004 1.87585 A46 1.96311 -0.00002 -0.00009 -0.00063 -0.00071 1.96239 A47 1.91860 0.00004 0.00123 0.00023 0.00146 1.92006 A48 1.91294 -0.00016 -0.00193 0.00121 -0.00072 1.91222 A49 1.90059 -0.00001 0.00090 -0.00098 -0.00008 1.90051 A50 1.89197 0.00001 0.00004 0.00005 0.00009 1.89206 A51 2.13145 0.00014 0.00001 0.00101 0.00102 2.13246 A52 1.99461 -0.00012 -0.00030 -0.00015 -0.00045 1.99416 A53 1.75626 -0.00006 -0.00052 0.00010 -0.00041 1.75584 A54 1.85674 0.00004 0.00069 0.00023 0.00092 1.85766 A55 2.06676 0.00001 0.00038 0.00000 0.00038 2.06714 A56 1.98879 0.00013 0.00027 0.00030 0.00056 1.98936 A57 1.76964 0.00000 -0.00057 -0.00051 -0.00107 1.76857 A58 1.94873 0.00000 -0.00024 0.00001 -0.00023 1.94851 A59 1.90514 0.00011 0.00005 0.00024 0.00029 1.90544 A60 1.89548 0.00005 0.00020 0.00014 0.00034 1.89582 A61 1.89217 0.00007 0.00012 -0.00002 0.00009 1.89227 D1 1.23077 0.00002 0.00512 -0.00575 -0.00063 1.23014 D2 -1.90818 0.00002 0.00537 -0.00597 -0.00060 -1.90879 D3 -0.80862 -0.00002 0.00460 -0.00550 -0.00091 -0.80953 D4 2.33561 -0.00001 0.00484 -0.00573 -0.00088 2.33472 D5 -2.93492 -0.00002 0.00458 -0.00563 -0.00104 -2.93596 D6 0.20931 -0.00001 0.00483 -0.00585 -0.00102 0.20829 D7 2.87463 -0.00001 0.00057 -0.00088 -0.00031 2.87431 D8 0.25726 -0.00001 -0.00181 0.00201 0.00019 0.25746 D9 -0.26429 -0.00000 0.00082 -0.00111 -0.00029 -0.26458 D10 -2.88165 -0.00000 -0.00157 0.00178 0.00022 -2.88144 D11 1.43000 -0.00002 0.00144 0.00088 0.00232 1.43232 D12 -2.75377 0.00002 0.00273 0.00113 0.00386 -2.74991 D13 -0.69831 0.00001 0.00278 0.00103 0.00381 -0.69450 D14 -2.23032 -0.00002 0.00368 -0.00199 0.00169 -2.22864 D15 -0.13091 0.00002 0.00497 -0.00175 0.00322 -0.12768 D16 1.92455 0.00001 0.00502 -0.00184 0.00318 1.92773 D17 -3.13710 -0.00000 0.00044 0.00138 0.00182 -3.13528 D18 -0.96459 -0.00001 0.00048 0.00163 0.00211 -0.96247 D19 1.12007 0.00001 0.00025 0.00136 0.00161 1.12169 D20 1.03386 0.00001 -0.00050 0.00102 0.00052 1.03438 D21 -3.07681 -0.00000 -0.00046 0.00127 0.00081 -3.07599 D22 -0.99214 0.00002 -0.00069 0.00100 0.00031 -0.99183 D23 -1.00447 -0.00001 -0.00083 0.00122 0.00039 -1.00408 D24 1.16805 -0.00002 -0.00079 0.00147 0.00068 1.16873 D25 -3.03047 0.00000 -0.00102 0.00120 0.00018 -3.03029 D26 3.06970 -0.00003 0.00192 -0.00106 0.00086 3.07056 D27 1.00109 0.00001 0.00188 -0.00082 0.00106 1.00215 D28 -1.09922 -0.00005 0.00176 -0.00116 0.00060 -1.09862 D29 -1.05206 0.00004 0.00229 -0.00060 0.00168 -1.05037 D30 -3.12067 0.00007 0.00225 -0.00036 0.00189 -3.11879 D31 1.06221 0.00002 0.00213 -0.00070 0.00143 1.06363 D32 0.99801 0.00000 0.00220 -0.00088 0.00132 0.99932 D33 -1.07061 0.00004 0.00217 -0.00064 0.00152 -1.06909 D34 3.11227 -0.00001 0.00204 -0.00098 0.00106 3.11333 D35 -0.97258 -0.00001 -0.00050 -0.00017 -0.00067 -0.97325 D36 1.13327 0.00001 -0.00044 0.00008 -0.00037 1.13290 D37 -3.07284 -0.00001 -0.00049 0.00010 -0.00039 -3.07323 D38 3.09866 0.00001 0.00007 -0.00015 -0.00008 3.09858 D39 -1.07868 0.00003 0.00012 0.00010 0.00022 -1.07845 D40 0.99841 0.00001 0.00007 0.00013 0.00020 0.99860 D41 1.05548 0.00000 0.00020 0.00003 0.00023 1.05571 D42 -3.12185 0.00003 0.00025 0.00028 0.00053 -3.12133 D43 -1.04477 0.00000 0.00020 0.00030 0.00051 -1.04427 D44 -0.24626 0.00001 -0.00471 -0.00252 -0.00724 -0.25350 D45 1.89767 -0.00004 -0.00499 -0.00259 -0.00758 1.89010 D46 -2.33728 -0.00003 -0.00502 -0.00257 -0.00759 -2.34487 D47 0.89393 -0.00001 0.00054 -0.00061 -0.00007 0.89386 D48 -1.33575 -0.00002 0.00034 -0.00013 0.00021 -1.33554 D49 2.87862 -0.00003 0.00037 -0.00038 -0.00002 2.87860 D50 -1.17099 0.00002 0.00090 -0.00085 0.00005 -1.17094 D51 2.88251 0.00001 0.00070 -0.00037 0.00033 2.88284 D52 0.81370 0.00001 0.00073 -0.00062 0.00010 0.81380 D53 2.97414 0.00000 0.00077 -0.00086 -0.00009 2.97405 D54 0.74446 -0.00000 0.00057 -0.00039 0.00019 0.74465 D55 -1.32436 -0.00001 0.00060 -0.00063 -0.00004 -1.32440 D56 2.98716 0.00003 0.00611 0.00073 0.00684 2.99400 D57 -1.18621 -0.00002 0.00569 0.00071 0.00640 -1.17981 D58 0.94255 0.00002 0.00586 0.00069 0.00656 0.94910 D59 -0.92680 0.00003 0.00104 0.00075 0.00180 -0.92500 D60 1.30487 0.00001 0.00127 0.00067 0.00194 1.30680 D61 -2.96434 -0.00002 0.00079 0.00030 0.00109 -2.96326 D62 -3.05620 -0.00010 0.00318 -0.00084 0.00234 -3.05386 D63 1.11987 0.00001 0.00571 -0.00202 0.00369 1.12356 D64 -0.99007 -0.00001 0.00487 -0.00183 0.00303 -0.98703 D65 1.01064 -0.00010 0.00278 -0.00090 0.00188 1.01252 D66 -1.09647 0.00002 0.00532 -0.00209 0.00323 -1.09324 D67 3.07677 -0.00001 0.00447 -0.00189 0.00258 3.07935 D68 -0.96988 -0.00004 0.00342 -0.00042 0.00300 -0.96689 D69 -3.07700 0.00007 0.00596 -0.00161 0.00435 -3.07265 D70 1.09625 0.00005 0.00511 -0.00141 0.00370 1.09994 D71 1.02116 -0.00007 -0.00281 -0.00039 -0.00320 1.01796 D72 3.09496 0.00001 -0.00231 -0.00061 -0.00292 3.09204 D73 -1.09539 -0.00006 -0.00266 -0.00073 -0.00339 -1.09879 D74 3.03990 0.00003 0.00188 0.00128 0.00317 3.04307 D75 0.93909 -0.00001 0.00122 0.00173 0.00295 0.94204 D76 -1.14710 0.00006 0.00180 0.00196 0.00377 -1.14334 D77 -2.85232 0.00010 -0.02963 0.03885 0.00922 -2.84310 D78 -0.71387 0.00007 -0.03098 0.03887 0.00789 -0.70597 D79 1.35315 -0.00002 -0.03153 0.03906 0.00754 1.36069 D80 -3.11836 0.00004 0.01841 -0.00014 0.01827 -3.10008 D81 0.93061 0.00015 0.01848 -0.00013 0.01835 0.94896 D82 -0.90803 0.00015 0.01909 0.00032 0.01941 -0.88862 D83 -3.11488 -0.00007 -0.00834 0.00891 0.00057 -3.11431 D84 0.98215 0.00013 -0.00778 0.00903 0.00124 0.98339 D85 -1.20719 -0.00004 -0.00791 0.00905 0.00113 -1.20606 D86 -1.86739 0.00006 0.01037 -0.00021 0.01016 -1.85723 D87 0.34643 0.00002 0.01070 -0.00002 0.01068 0.35711 D88 2.58683 0.00011 0.01093 -0.00020 0.01073 2.59756 Item Value Threshold Converged? Maximum Force 0.001451 0.002500 YES RMS Force 0.000148 0.001667 YES Maximum Displacement 0.068432 0.010000 NO RMS Displacement 0.013672 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517854 0.000000 3 O 2.401309 1.232048 0.000000 4 N 2.446296 1.365124 2.279767 0.000000 5 C 3.808902 2.465609 2.812749 1.464946 0.000000 6 C 4.690553 3.270782 3.272765 2.519074 1.544166 7 C 6.079147 4.609668 4.449389 3.833855 2.497289 8 C 6.701048 5.346461 5.462535 4.281594 2.911019 9 O 6.059689 4.841361 5.156908 3.695585 2.430112 10 C 4.789976 3.706203 4.273653 2.442584 1.532812 11 O 4.675348 3.894606 4.617216 2.780344 2.379578 12 C 7.354139 6.114957 6.386617 4.931685 3.807194 13 O 8.257105 7.111378 7.495639 5.839416 4.753100 14 P 9.095277 8.104615 8.633143 6.778724 5.917149 15 O 10.172210 9.229427 9.793228 7.883103 7.009881 16 O 8.071293 7.266576 7.964044 5.929920 5.380752 17 O 9.820645 8.779182 9.206172 7.526180 6.670854 18 O 6.201080 4.695322 4.264787 4.203906 2.865074 19 O 4.551128 3.151043 2.741673 2.977999 2.483369 20 H 1.095562 2.139960 2.786847 3.086661 4.302606 21 H 1.092954 2.137023 2.641525 3.228792 4.545167 22 H 1.094146 2.195720 3.302957 2.571339 4.026137 23 H 2.541897 2.031070 3.142594 1.012156 2.108868 24 H 4.023918 2.645259 2.662787 2.099415 1.095239 25 H 4.949463 3.710554 3.952361 2.790162 2.155879 26 H 6.811960 5.353296 5.104861 4.652180 3.447906 27 H 7.608326 6.223498 6.229350 5.228808 3.801190 28 H 5.016446 4.076588 4.786586 2.717265 2.172455 29 H 5.561414 4.847786 5.584931 3.689550 3.220109 30 H 6.756897 5.634377 6.046770 4.414419 3.551338 31 H 8.054907 6.760294 6.895557 5.677548 4.539530 32 H 8.644067 7.951892 8.711722 6.631590 6.216408 33 H 10.744897 9.673667 10.063960 8.420430 7.499022 34 H 7.161155 5.658516 5.192938 5.148344 3.770368 35 H 3.932494 2.514312 1.851958 2.696445 2.423660 6 7 8 9 10 6 C 0.000000 7 C 1.543834 0.000000 8 C 2.545695 1.545650 0.000000 9 O 2.878699 2.454864 1.427511 0.000000 10 C 2.486713 2.879521 2.411005 1.415275 0.000000 11 O 3.716176 4.140568 3.596072 2.275146 1.397090 12 C 3.220618 2.563403 1.530597 2.461974 3.103147 13 O 4.496705 3.795836 2.398555 2.832977 3.657991 14 P 5.670599 5.200723 3.912303 4.211059 4.739758 15 O 6.937746 6.370022 4.943982 5.039968 5.684553 16 O 5.279424 5.267515 4.178887 4.213380 4.232373 17 O 6.061751 5.554765 4.558124 5.251910 5.757341 18 O 2.379289 1.419822 2.440313 2.955586 3.480133 19 O 1.401943 2.430243 3.785967 4.207244 3.771523 20 H 5.365965 6.628714 7.199127 6.421289 5.216525 21 H 5.160604 6.604149 7.390520 6.900027 5.659275 22 H 4.960559 6.376423 6.801518 6.085087 4.715526 23 H 3.281314 4.505581 4.654429 3.859359 2.465836 24 H 2.162881 2.689341 3.204065 2.643180 2.140065 25 H 1.102796 2.152423 2.757932 3.178571 2.662678 26 H 2.154313 1.101294 2.180519 3.390659 3.846511 27 H 3.471538 2.163413 1.096347 1.996549 3.278932 28 H 2.723999 3.272753 2.706712 2.066745 1.106482 29 H 4.399670 4.618121 3.759656 2.386735 1.921847 30 H 2.984799 2.880722 2.193879 2.786822 2.902630 31 H 3.628597 2.784579 2.165928 3.395542 4.079753 32 H 6.117375 6.187806 5.143038 5.161463 5.089752 33 H 6.879595 6.229673 5.185943 5.912234 6.552821 34 H 3.231092 1.958003 2.664340 3.362498 4.171734 35 H 1.947916 2.986627 4.290926 4.456193 3.905083 11 12 13 14 15 11 O 0.000000 12 C 4.324148 0.000000 13 O 4.561528 1.443358 0.000000 14 P 5.509406 2.661721 1.596101 0.000000 15 O 6.201493 3.924030 2.578928 1.473426 0.000000 16 O 4.929402 2.974348 2.472880 1.617834 2.656828 17 O 6.744138 3.083092 2.581542 1.627040 2.601348 18 O 4.443204 3.788875 4.817038 6.336470 7.358905 19 O 4.852067 4.442513 5.797279 6.943749 8.258496 20 H 4.856867 7.995774 8.818846 9.723003 10.711863 21 H 5.689957 7.990447 8.996687 9.814996 10.966046 22 H 4.511613 7.277580 8.072752 8.744606 9.781112 23 H 2.437321 5.154290 5.867522 6.643596 7.656352 24 H 2.619778 4.410880 5.285990 6.597548 7.589958 25 H 3.961913 2.868805 4.167838 5.097863 6.455956 26 H 5.168964 2.689111 4.021325 5.314237 6.554668 27 H 4.261552 2.127125 2.563792 4.154517 4.965318 28 H 2.058905 2.810552 3.340055 4.122871 5.175383 29 H 0.971786 4.316938 4.238840 5.056959 5.559551 30 H 4.145774 1.092621 2.081630 2.799979 4.196665 31 H 5.357273 1.095744 2.075590 3.054264 4.318693 32 H 5.696076 3.891439 3.355609 2.172562 2.892657 33 H 7.500931 3.795287 3.119339 2.151909 2.610932 34 H 5.107226 3.969038 4.868734 6.427679 7.358192 35 H 4.760262 5.141837 6.418888 7.617657 8.873486 16 17 18 19 20 16 O 0.000000 17 O 2.509792 0.000000 18 O 6.501858 6.799439 0.000000 19 O 6.527155 7.151009 2.813239 0.000000 20 H 8.757821 10.561237 6.556956 5.261400 0.000000 21 H 8.765500 10.408020 6.731241 4.746914 1.764927 22 H 7.585930 9.510045 6.687946 5.039267 1.780685 23 H 5.648058 7.519044 4.967439 3.918252 3.111416 24 H 6.235559 7.407951 2.474190 2.800987 4.277132 25 H 4.532991 5.364134 3.322808 2.023394 5.761983 26 H 5.494797 5.340862 2.081886 2.649605 7.446701 27 H 4.779102 4.789646 2.589560 4.574775 8.022127 28 H 3.338604 5.077215 4.202213 4.021675 5.601566 29 H 4.555394 6.437497 4.992003 5.637636 5.725924 30 H 2.499932 3.164998 4.228928 4.190004 7.488506 31 H 3.597981 2.912194 4.003753 4.625347 8.745870 32 H 0.971355 2.757380 7.448542 7.313532 9.357405 33 H 3.313235 0.971953 7.398610 7.959250 11.462648 34 H 6.823896 6.827706 0.969087 3.647739 7.485872 35 H 7.154692 7.962263 2.981522 0.980114 4.527199 21 22 23 24 25 21 H 0.000000 22 H 1.783700 0.000000 23 H 3.459029 2.262514 0.000000 24 H 4.774770 4.446880 2.772090 0.000000 25 H 5.377123 5.012765 3.338501 3.056676 0.000000 26 H 7.214435 7.113587 5.352569 3.713237 2.451574 27 H 8.314441 7.763840 5.611798 3.850966 3.796389 28 H 5.819613 4.747892 2.551271 3.061291 2.427274 29 H 6.585907 5.295774 3.250054 3.475149 4.530097 30 H 7.353094 6.577865 4.554190 4.377050 2.309591 31 H 8.593892 8.041046 6.011487 5.096268 3.259738 32 H 9.307572 8.069231 6.272627 7.111886 5.295061 33 H 11.345456 10.448780 8.422119 8.173565 6.242289 34 H 7.691293 7.645975 5.873520 3.358048 4.065654 35 H 4.123862 4.584310 3.704231 2.467073 2.737612 26 27 28 29 30 26 H 0.000000 27 H 2.604612 0.000000 28 H 4.034665 3.688915 0.000000 29 H 5.602817 4.302730 2.323259 0.000000 30 H 3.035507 3.061849 2.273300 4.213609 0.000000 31 H 2.462446 2.476640 3.804425 5.395979 1.774984 32 H 6.364349 5.735159 4.135554 5.287113 3.359187 33 H 5.966099 5.239857 5.940162 7.133523 4.044982 34 H 2.300235 2.413530 4.872018 5.535355 4.612531 35 H 3.411897 5.033613 4.328487 5.633952 4.908959 31 32 33 34 35 31 H 0.000000 32 H 4.407294 0.000000 33 H 3.512454 3.460429 0.000000 34 H 4.025738 7.779241 7.317529 0.000000 35 H 5.435228 7.951695 8.775812 3.876301 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.016105 -2.137734 -0.669715 2 6 0 4.172178 -0.901804 -0.416440 3 8 0 4.681169 0.217987 -0.346171 4 7 0 2.831271 -1.112243 -0.270673 5 6 0 1.959576 -0.081293 0.297970 6 6 0 1.523805 0.993145 -0.721900 7 6 0 0.624477 2.009893 0.013530 8 6 0 -0.571278 1.302375 0.690746 9 8 0 -0.136125 0.205664 1.494272 10 6 0 0.693195 -0.744135 0.851533 11 8 0 1.069915 -1.699312 1.798939 12 6 0 -1.668022 0.906907 -0.300961 13 8 0 -2.769229 0.369771 0.462000 14 15 0 -3.920253 -0.508672 -0.209581 15 8 0 -4.987073 -0.920886 0.719376 16 8 0 -3.036827 -1.658421 -0.927231 17 8 0 -4.452273 0.334822 -1.495166 18 8 0 1.440786 2.652268 0.981460 19 8 0 2.578031 1.638386 -1.383499 20 1 0 5.618124 -2.344402 0.221978 21 1 0 5.706270 -1.930321 -1.491420 22 1 0 4.424727 -3.026355 -0.910092 23 1 0 2.537105 -2.067645 -0.112139 24 1 0 2.474081 0.409168 1.131206 25 1 0 0.909339 0.499269 -1.493053 26 1 0 0.256735 2.735427 -0.728908 27 1 0 -1.025599 1.991263 1.412551 28 1 0 0.132840 -1.225690 0.027876 29 1 0 0.253329 -2.040805 2.200110 30 1 0 -1.327140 0.162870 -1.024860 31 1 0 -2.013872 1.790199 -0.849447 32 1 0 -3.594269 -2.284531 -1.417921 33 1 0 -5.326204 0.708657 -1.292227 34 1 0 0.942156 3.388063 1.367600 35 1 0 3.410069 1.444252 -0.903241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6597642 0.1617403 0.1491799 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1810.5059176869 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65561891 A.U. after 10 cycles Convg = 0.4302D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000335599 RMS 0.000039651 Step number 52 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 4.67D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00000 0.00037 0.00067 0.00113 0.00252 Eigenvalues --- 0.00352 0.00386 0.00644 0.00897 0.01136 Eigenvalues --- 0.01280 0.01444 0.01662 0.01736 0.02415 Eigenvalues --- 0.02981 0.03111 0.03964 0.04452 0.04659 Eigenvalues --- 0.04821 0.04977 0.05357 0.05520 0.05900 Eigenvalues --- 0.06015 0.06094 0.06492 0.06587 0.06930 Eigenvalues --- 0.07067 0.07299 0.07414 0.07875 0.09116 Eigenvalues --- 0.10584 0.11273 0.11764 0.12780 0.13347 Eigenvalues --- 0.13942 0.14678 0.14983 0.15179 0.15809 Eigenvalues --- 0.15858 0.15977 0.16109 0.16134 0.16295 Eigenvalues --- 0.16594 0.17051 0.17612 0.18125 0.19552 Eigenvalues --- 0.20275 0.20498 0.21115 0.21436 0.22715 Eigenvalues --- 0.24405 0.24807 0.25623 0.26266 0.26737 Eigenvalues --- 0.27222 0.27713 0.28371 0.33314 0.34193 Eigenvalues --- 0.34259 0.34276 0.34308 0.34364 0.34408 Eigenvalues --- 0.34457 0.34634 0.34693 0.35078 0.36558 Eigenvalues --- 0.38211 0.39734 0.40291 0.41557 0.42088 Eigenvalues --- 0.43090 0.46774 0.50963 0.51023 0.51398 Eigenvalues --- 0.56861 0.59990 0.62344 0.68732 0.72477 Eigenvalues --- 0.76879 0.92092 0.96929 1.009881000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.41301 -0.25710 -0.24303 0.05232 0.03480 Cosine: 0.954 > 0.500 Length: 0.952 GDIIS step was calculated using 5 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03925033 RMS(Int)= 0.00042174 Iteration 2 RMS(Cart)= 0.00086258 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86833 0.00004 -0.00005 0.00037 0.00032 2.86865 R2 2.07031 0.00001 0.00004 -0.00001 0.00003 2.07034 R3 2.06538 -0.00001 -0.00003 0.00001 -0.00001 2.06537 R4 2.06764 0.00001 0.00004 -0.00003 0.00001 2.06765 R5 2.32823 -0.00014 -0.00012 -0.00013 -0.00025 2.32799 R6 2.57971 0.00007 0.00002 -0.00011 -0.00009 2.57962 R7 2.76835 -0.00008 -0.00036 0.00017 -0.00019 2.76815 R8 1.91270 0.00004 -0.00006 0.00001 -0.00005 1.91265 R9 2.91805 0.00000 0.00005 0.00007 0.00012 2.91817 R10 2.89660 -0.00000 -0.00024 -0.00014 -0.00038 2.89621 R11 2.06970 0.00001 0.00001 0.00006 0.00007 2.06977 R12 2.91742 0.00005 0.00016 0.00041 0.00057 2.91799 R13 2.64929 0.00002 0.00014 -0.00014 -0.00000 2.64929 R14 2.08398 -0.00002 -0.00011 -0.00001 -0.00012 2.08386 R15 2.92086 0.00001 0.00006 -0.00042 -0.00037 2.92049 R16 2.68307 0.00001 0.00001 0.00013 0.00014 2.68321 R17 2.08114 0.00001 0.00005 0.00009 0.00015 2.08129 R18 2.69761 0.00000 -0.00001 -0.00024 -0.00024 2.69736 R19 2.89241 0.00005 0.00007 0.00047 0.00055 2.89295 R20 2.07180 0.00000 0.00004 0.00003 0.00007 2.07187 R21 2.67448 -0.00002 0.00015 -0.00017 -0.00003 2.67445 R22 2.64012 -0.00002 -0.00018 0.00005 -0.00013 2.63999 R23 2.09095 -0.00001 0.00003 -0.00014 -0.00012 2.09083 R24 1.83641 -0.00001 0.00000 0.00002 0.00003 1.83644 R25 2.72755 -0.00000 -0.00016 0.00025 0.00009 2.72764 R26 2.06475 -0.00003 -0.00003 -0.00031 -0.00034 2.06441 R27 2.07066 -0.00001 -0.00001 -0.00006 -0.00007 2.07058 R28 3.01619 -0.00034 -0.00022 -0.00182 -0.00204 3.01416 R29 2.78437 -0.00006 -0.00016 -0.00019 -0.00035 2.78403 R30 3.05726 0.00006 -0.00017 0.00133 0.00116 3.05843 R31 3.07466 0.00010 0.00008 0.00042 0.00050 3.07516 R32 1.83559 -0.00005 -0.00026 -0.00029 -0.00055 1.83505 R33 1.83672 0.00001 -0.00011 -0.00017 -0.00028 1.83644 R34 1.83131 -0.00001 0.00003 0.00002 0.00005 1.83136 R35 1.85215 -0.00004 -0.00017 -0.00011 -0.00027 1.85187 A1 1.90003 0.00002 0.00024 -0.00058 -0.00034 1.89969 A2 1.89866 -0.00000 -0.00005 0.00019 0.00014 1.89880 A3 1.97954 -0.00001 -0.00017 0.00009 -0.00008 1.97946 A4 1.87624 0.00001 0.00013 0.00000 0.00013 1.87637 A5 1.89928 -0.00001 -0.00011 0.00022 0.00011 1.89939 A6 1.90737 0.00001 -0.00003 0.00007 0.00004 1.90742 A7 2.11752 0.00005 0.00035 -0.00008 0.00027 2.11779 A8 2.02465 -0.00006 -0.00023 -0.00025 -0.00047 2.02418 A9 2.14101 0.00001 -0.00013 0.00033 0.00020 2.14122 A10 2.11466 0.00002 -0.00016 0.00026 0.00011 2.11476 A11 2.03500 0.00002 0.00038 -0.00023 0.00016 2.03516 A12 2.01590 -0.00003 0.00065 -0.00073 -0.00007 2.01583 A13 1.98365 0.00002 -0.00005 0.00081 0.00076 1.98440 A14 1.90442 -0.00001 0.00054 -0.00051 0.00002 1.90444 A15 1.90808 -0.00000 -0.00025 -0.00032 -0.00057 1.90751 A16 1.88206 -0.00000 0.00017 0.00021 0.00038 1.88243 A17 1.90017 -0.00002 -0.00031 -0.00010 -0.00041 1.89976 A18 1.88285 0.00002 -0.00009 -0.00012 -0.00022 1.88263 A19 1.88390 -0.00000 -0.00006 -0.00002 -0.00008 1.88382 A20 2.00393 -0.00003 -0.00040 0.00007 -0.00033 2.00360 A21 1.88334 0.00001 0.00038 0.00027 0.00065 1.88399 A22 1.93878 0.00002 0.00059 0.00007 0.00066 1.93944 A23 1.87913 -0.00001 0.00001 -0.00029 -0.00028 1.87885 A24 1.87037 0.00001 -0.00050 -0.00012 -0.00062 1.86975 A25 1.93682 -0.00000 -0.00013 -0.00030 -0.00043 1.93639 A26 1.86272 -0.00004 -0.00014 -0.00006 -0.00020 1.86252 A27 1.88310 0.00001 0.00019 -0.00038 -0.00019 1.88292 A28 1.93178 0.00003 0.00030 0.00061 0.00091 1.93269 A29 1.91624 0.00000 -0.00009 0.00013 0.00004 1.91628 A30 1.93211 -0.00001 -0.00013 -0.00004 -0.00017 1.93194 A31 1.94171 -0.00001 0.00026 0.00068 0.00094 1.94265 A32 1.97005 -0.00003 -0.00013 -0.00053 -0.00066 1.96939 A33 1.89803 0.00004 0.00024 0.00103 0.00127 1.89930 A34 1.96561 0.00003 -0.00004 -0.00117 -0.00121 1.96440 A35 1.81159 -0.00001 -0.00017 -0.00028 -0.00045 1.81114 A36 1.86710 -0.00001 -0.00018 0.00038 0.00020 1.86731 A37 2.02482 0.00002 0.00030 0.00079 0.00109 2.02591 A38 1.93684 0.00001 -0.00022 -0.00008 -0.00030 1.93654 A39 1.89418 -0.00000 0.00010 0.00001 0.00011 1.89428 A40 1.91535 0.00000 0.00018 0.00075 0.00093 1.91628 A41 1.88480 -0.00001 -0.00008 -0.00036 -0.00044 1.88436 A42 1.91068 0.00000 -0.00006 -0.00034 -0.00040 1.91028 A43 1.92176 0.00000 0.00008 0.00001 0.00009 1.92185 A44 1.86880 -0.00001 0.00000 0.00019 0.00019 1.86899 A45 1.87585 0.00012 0.00014 0.00057 0.00071 1.87656 A46 1.96239 -0.00002 -0.00017 -0.00104 -0.00121 1.96118 A47 1.92006 -0.00001 0.00013 0.00064 0.00077 1.92083 A48 1.91222 -0.00009 -0.00017 0.00092 0.00076 1.91298 A49 1.90051 -0.00002 0.00018 -0.00125 -0.00107 1.89945 A50 1.89206 0.00001 -0.00010 0.00013 0.00003 1.89209 A51 2.13246 -0.00004 -0.00018 0.00217 0.00199 2.13445 A52 1.99416 -0.00002 -0.00043 -0.00107 -0.00150 1.99266 A53 1.75584 -0.00001 -0.00007 0.00057 0.00050 1.75635 A54 1.85766 -0.00004 0.00030 0.00092 0.00122 1.85888 A55 2.06714 -0.00003 0.00025 0.00018 0.00042 2.06756 A56 1.98936 0.00012 0.00059 0.00112 0.00170 1.99106 A57 1.76857 -0.00005 -0.00071 -0.00174 -0.00245 1.76612 A58 1.94851 0.00002 0.00003 -0.00025 -0.00022 1.94829 A59 1.90544 0.00007 0.00049 0.00092 0.00141 1.90684 A60 1.89582 -0.00001 0.00011 -0.00006 0.00005 1.89587 A61 1.89227 0.00000 0.00009 -0.00010 -0.00001 1.89226 D1 1.23014 0.00001 0.00057 -0.00755 -0.00698 1.22316 D2 -1.90879 0.00001 0.00077 -0.00747 -0.00669 -1.91548 D3 -0.80953 -0.00001 0.00031 -0.00734 -0.00703 -0.81656 D4 2.33472 -0.00001 0.00051 -0.00725 -0.00674 2.32798 D5 -2.93596 -0.00001 0.00049 -0.00762 -0.00714 -2.94310 D6 0.20829 -0.00001 0.00069 -0.00754 -0.00684 0.20145 D7 2.87431 -0.00000 0.00147 -0.00136 0.00012 2.87443 D8 0.25746 -0.00001 -0.00056 0.00029 -0.00027 0.25719 D9 -0.26458 -0.00000 0.00168 -0.00127 0.00041 -0.26417 D10 -2.88144 -0.00001 -0.00035 0.00037 0.00003 -2.88141 D11 1.43232 -0.00003 0.00031 -0.00096 -0.00065 1.43167 D12 -2.74991 -0.00003 0.00088 -0.00053 0.00035 -2.74956 D13 -0.69450 -0.00002 0.00093 -0.00115 -0.00022 -0.69472 D14 -2.22864 -0.00001 0.00225 -0.00244 -0.00020 -2.22884 D15 -0.12768 -0.00001 0.00281 -0.00202 0.00080 -0.12689 D16 1.92773 0.00001 0.00287 -0.00264 0.00022 1.92795 D17 -3.13528 -0.00000 0.00120 0.00053 0.00173 -3.13356 D18 -0.96247 0.00000 0.00164 0.00065 0.00229 -0.96018 D19 1.12169 0.00001 0.00102 0.00074 0.00176 1.12345 D20 1.03438 0.00000 0.00043 0.00051 0.00095 1.03533 D21 -3.07599 0.00001 0.00087 0.00064 0.00151 -3.07448 D22 -0.99183 0.00001 0.00025 0.00072 0.00098 -0.99085 D23 -1.00408 -0.00001 0.00062 0.00060 0.00121 -1.00286 D24 1.16873 -0.00001 0.00105 0.00072 0.00178 1.17051 D25 -3.03029 -0.00000 0.00044 0.00081 0.00124 -3.02905 D26 3.07056 -0.00001 -0.00046 -0.00031 -0.00077 3.06980 D27 1.00215 0.00000 -0.00029 0.00017 -0.00012 1.00204 D28 -1.09862 -0.00000 -0.00056 -0.00029 -0.00085 -1.09946 D29 -1.05037 0.00001 -0.00008 0.00049 0.00042 -1.04996 D30 -3.11879 0.00001 0.00009 0.00098 0.00107 -3.11772 D31 1.06363 0.00001 -0.00018 0.00052 0.00034 1.06397 D32 0.99932 -0.00001 -0.00040 0.00042 0.00002 0.99935 D33 -1.06909 0.00000 -0.00023 0.00091 0.00067 -1.06841 D34 3.11333 -0.00000 -0.00050 0.00045 -0.00006 3.11327 D35 -0.97325 -0.00000 0.00011 0.00005 0.00016 -0.97309 D36 1.13290 0.00001 0.00032 0.00058 0.00090 1.13380 D37 -3.07323 -0.00001 0.00019 0.00030 0.00049 -3.07274 D38 3.09858 0.00002 0.00027 -0.00008 0.00019 3.09877 D39 -1.07845 0.00003 0.00047 0.00045 0.00092 -1.07753 D40 0.99860 0.00001 0.00034 0.00017 0.00051 0.99912 D41 1.05571 0.00001 0.00053 0.00021 0.00073 1.05644 D42 -3.12133 0.00002 0.00073 0.00074 0.00147 -3.11986 D43 -1.04427 -0.00000 0.00060 0.00046 0.00106 -1.04321 D44 -0.25350 0.00001 -0.00535 0.00036 -0.00499 -0.25849 D45 1.89010 -0.00000 -0.00527 0.00044 -0.00482 1.88527 D46 -2.34487 0.00000 -0.00522 0.00006 -0.00517 -2.35004 D47 0.89386 -0.00002 -0.00050 -0.00094 -0.00144 0.89242 D48 -1.33554 -0.00002 -0.00056 0.00052 -0.00004 -1.33559 D49 2.87860 -0.00002 -0.00042 -0.00032 -0.00074 2.87786 D50 -1.17094 0.00001 -0.00043 -0.00106 -0.00150 -1.17244 D51 2.88284 0.00001 -0.00050 0.00040 -0.00010 2.88274 D52 0.81380 0.00001 -0.00035 -0.00044 -0.00079 0.81301 D53 2.97405 -0.00000 -0.00041 -0.00151 -0.00192 2.97213 D54 0.74465 -0.00000 -0.00047 -0.00005 -0.00052 0.74413 D55 -1.32440 0.00000 -0.00033 -0.00088 -0.00121 -1.32561 D56 2.99400 0.00000 0.00368 0.00226 0.00595 2.99994 D57 -1.17981 -0.00001 0.00361 0.00222 0.00582 -1.17399 D58 0.94910 0.00001 0.00361 0.00277 0.00638 0.95548 D59 -0.92500 0.00002 0.00055 0.00139 0.00195 -0.92305 D60 1.30680 -0.00002 0.00057 0.00028 0.00085 1.30765 D61 -2.96326 -0.00002 0.00024 0.00002 0.00027 -2.96299 D62 -3.05386 -0.00006 -0.00025 -0.00704 -0.00729 -3.06116 D63 1.12356 -0.00002 -0.00003 -0.00794 -0.00797 1.11559 D64 -0.98703 -0.00001 0.00012 -0.00785 -0.00773 -0.99476 D65 1.01252 -0.00004 -0.00047 -0.00654 -0.00701 1.00550 D66 -1.09324 -0.00000 -0.00025 -0.00744 -0.00769 -1.10093 D67 3.07935 0.00000 -0.00010 -0.00735 -0.00745 3.07190 D68 -0.96689 -0.00003 -0.00015 -0.00583 -0.00598 -0.97287 D69 -3.07265 0.00001 0.00007 -0.00673 -0.00665 -3.07930 D70 1.09994 0.00001 0.00022 -0.00664 -0.00641 1.09353 D71 1.01796 -0.00001 -0.00046 -0.00155 -0.00201 1.01595 D72 3.09204 -0.00002 -0.00052 -0.00181 -0.00233 3.08970 D73 -1.09879 -0.00002 -0.00051 -0.00221 -0.00272 -1.10150 D74 3.04307 0.00002 -0.00015 0.00301 0.00286 3.04593 D75 0.94204 0.00001 0.00011 0.00331 0.00342 0.94546 D76 -1.14334 0.00002 0.00019 0.00393 0.00412 -1.13922 D77 -2.84310 0.00008 0.00266 0.06120 0.06387 -2.77923 D78 -0.70597 0.00008 0.00244 0.06085 0.06329 -0.64268 D79 1.36069 0.00003 0.00233 0.06081 0.06313 1.42382 D80 -3.10008 -0.00005 0.00193 -0.00929 -0.00736 -3.10745 D81 0.94896 -0.00000 0.00192 -0.00929 -0.00736 0.94160 D82 -0.88862 0.00007 0.00263 -0.00787 -0.00524 -0.89386 D83 -3.11431 0.00001 0.00044 0.01059 0.01104 -3.10328 D84 0.98339 0.00006 0.00090 0.01142 0.01232 0.99571 D85 -1.20606 -0.00004 0.00055 0.01126 0.01181 -1.19425 D86 -1.85723 -0.00001 0.00560 0.00736 0.01296 -1.84427 D87 0.35711 0.00003 0.00569 0.00746 0.01316 0.37027 D88 2.59756 0.00003 0.00584 0.00710 0.01294 2.61051 Item Value Threshold Converged? Maximum Force 0.000336 0.002500 YES RMS Force 0.000040 0.001667 YES Maximum Displacement 0.232071 0.010000 NO RMS Displacement 0.039525 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518026 0.000000 3 O 2.401531 1.231918 0.000000 4 N 2.446045 1.365076 2.279737 0.000000 5 C 3.808725 2.465551 2.812868 1.464844 0.000000 6 C 4.691096 3.271199 3.273173 2.519664 1.544228 7 C 6.079274 4.609566 4.448898 3.834380 2.497510 8 C 6.700760 5.345980 5.461580 4.281738 2.910523 9 O 6.058876 4.840742 5.156312 3.695167 2.429678 10 C 4.789365 3.705899 4.273441 2.442357 1.532610 11 O 4.674620 3.894233 4.616727 2.780159 2.379447 12 C 7.354629 6.115061 6.386155 4.932225 3.806523 13 O 8.251049 7.106117 7.491311 5.833876 4.748010 14 P 9.030493 8.048856 8.587548 6.719816 5.868787 15 O 10.110036 9.176972 9.750314 7.828677 6.966100 16 O 7.955242 7.159609 7.868279 5.819484 5.281411 17 O 9.744332 8.720183 9.166280 7.461219 6.628291 18 O 6.199855 4.693947 4.262714 4.203731 2.865663 19 O 4.550574 3.150404 2.741626 2.977405 2.483162 20 H 1.095579 2.139873 2.784270 3.088825 4.304527 21 H 1.092946 2.137272 2.644090 3.226764 4.544019 22 H 1.094151 2.195820 3.303505 2.570186 4.024532 23 H 2.541496 2.031103 3.142561 1.012129 2.108712 24 H 4.023415 2.644764 2.662493 2.098943 1.095276 25 H 4.951739 3.712527 3.953974 2.792247 2.156374 26 H 6.812495 5.353526 5.104799 4.652869 3.448084 27 H 7.607574 6.222758 6.228355 5.228646 3.800750 28 H 5.016977 4.077496 4.787544 2.718222 2.172914 29 H 5.559724 4.846977 5.584497 3.688724 3.220152 30 H 6.756858 5.633025 6.043564 4.414368 3.549302 31 H 8.061143 6.766010 6.900814 5.683257 4.543285 32 H 8.495177 7.819020 8.594554 6.496395 6.101483 33 H 10.675631 9.622465 10.032473 8.363071 7.464848 34 H 7.159434 5.656847 5.191321 5.147216 3.769436 35 H 3.934129 2.515531 1.853163 2.697510 2.423940 6 7 8 9 10 6 C 0.000000 7 C 1.544136 0.000000 8 C 2.545407 1.545456 0.000000 9 O 2.878422 2.455384 1.427382 0.000000 10 C 2.486942 2.880571 2.411706 1.415259 0.000000 11 O 3.716314 4.140898 3.596023 2.274714 1.397023 12 C 3.219773 2.562924 1.530885 2.461120 3.103468 13 O 4.493491 3.796301 2.399453 2.828900 3.652147 14 P 5.642287 5.193447 3.902314 4.170699 4.681156 15 O 6.912712 6.363525 4.935086 5.003686 5.631949 16 O 5.216604 5.227845 4.137310 4.125472 4.118808 17 O 6.041067 5.572152 4.571307 5.229874 5.702821 18 O 2.379412 1.419894 2.440977 2.958087 3.482110 19 O 1.401943 2.431045 3.786095 4.207357 3.771436 20 H 5.367127 6.629334 7.200612 6.423533 5.219518 21 H 5.159605 6.603409 7.388932 6.898162 5.657036 22 H 4.961717 6.376695 6.800561 6.081939 4.712555 23 H 3.281838 4.506308 4.654925 3.858963 2.465534 24 H 2.162663 2.688559 3.202420 2.642506 2.139755 25 H 1.102732 2.152432 2.757690 3.177906 2.663129 26 H 2.154494 1.101372 2.180436 3.390923 3.847301 27 H 3.471972 2.164212 1.096384 1.996127 3.279086 28 H 2.725225 3.274827 2.708479 2.066398 1.106420 29 H 4.400032 4.619583 3.761017 2.387810 1.921926 30 H 2.979023 2.875477 2.193145 2.787939 2.904926 31 H 3.633762 2.788073 2.166714 3.395081 4.082520 32 H 6.043828 6.145054 5.100881 5.069298 4.963278 33 H 6.863183 6.251447 5.203316 5.899187 6.507275 34 H 3.231681 1.958121 2.662563 3.361334 4.170872 35 H 1.947804 2.985221 4.289427 4.455487 3.905181 11 12 13 14 15 11 O 0.000000 12 C 4.324498 0.000000 13 O 4.555100 1.443405 0.000000 14 P 5.439161 2.662261 1.595024 0.000000 15 O 6.134529 3.923112 2.576606 1.473243 0.000000 16 O 4.795816 2.972493 2.473049 1.618450 2.657544 17 O 6.677350 3.088495 2.582078 1.627305 2.602859 18 O 4.444255 3.789213 4.819551 6.330587 7.354103 19 O 4.851796 4.441878 5.795049 6.921352 8.238302 20 H 4.860826 7.998494 8.815987 9.659716 10.650952 21 H 5.688218 7.988395 8.988368 9.750833 10.904454 22 H 4.506871 7.278297 8.065119 8.672726 9.711229 23 H 2.437303 5.155299 5.861156 6.574252 7.591621 24 H 2.619186 4.409413 5.281428 6.553524 7.549189 25 H 3.962782 2.867701 4.163217 5.067032 6.429191 26 H 5.169238 2.688200 4.023043 5.323407 6.562323 27 H 4.260401 2.127557 2.567824 4.161260 4.970824 28 H 2.058862 2.811960 3.332879 4.056361 5.117648 29 H 0.971800 4.317900 4.232647 4.982147 5.486533 30 H 4.150001 1.092441 2.082075 2.782553 4.184908 31 H 5.359029 1.095705 2.074833 3.082590 4.336545 32 H 5.542371 3.887264 3.355038 2.172765 2.897391 33 H 7.444823 3.794674 3.114932 2.153019 2.616628 34 H 5.104662 3.968044 4.870798 6.432276 7.362436 35 H 4.760293 5.140527 6.415567 7.588317 8.846525 16 17 18 19 20 16 O 0.000000 17 O 2.507954 0.000000 18 O 6.452395 6.827875 0.000000 19 O 6.472414 7.138496 2.813478 0.000000 20 H 8.638062 10.490162 6.555613 5.259951 0.000000 21 H 8.654572 10.330343 6.730356 4.745365 1.765019 22 H 7.465176 9.419390 6.686270 5.040306 1.780775 23 H 5.524081 7.436765 4.967684 3.917523 3.115362 24 H 6.135795 7.379505 2.473892 2.801172 4.278081 25 H 4.480101 5.326933 3.322746 2.022894 5.765311 26 H 5.483221 5.378622 2.081889 2.650647 7.447235 27 H 4.751930 4.832867 2.591342 4.576104 8.022826 28 H 3.221506 5.001010 4.204725 4.022317 5.605836 29 H 4.417812 6.366173 4.995028 5.637652 5.729502 30 H 2.490223 3.124938 4.225124 4.182922 7.491434 31 H 3.635064 2.961623 4.006367 4.631555 8.753123 32 H 0.971064 2.749123 7.396102 7.247098 9.204601 33 H 3.315187 0.971803 7.436755 7.950550 11.400361 34 H 6.786539 6.876538 0.969113 3.650422 7.483509 35 H 7.085455 7.944289 2.978399 0.979970 4.526898 21 22 23 24 25 21 H 0.000000 22 H 1.783725 0.000000 23 H 3.456026 2.259855 0.000000 24 H 4.774965 4.444060 2.771667 0.000000 25 H 5.376495 5.016596 3.340566 3.056788 0.000000 26 H 7.213811 7.115062 5.353391 3.712698 2.451037 27 H 8.313103 7.761913 5.611720 3.849286 3.796626 28 H 5.817323 4.746977 2.551949 3.061477 2.428951 29 H 6.582911 5.289484 3.248744 3.475506 4.530467 30 H 7.348829 6.579622 4.556372 4.374400 2.303049 31 H 8.598243 8.047989 6.017064 5.098349 3.265407 32 H 9.163699 7.911414 6.118446 6.998108 5.229442 33 H 11.273588 10.363825 8.347478 8.155781 6.206072 34 H 7.690753 7.643381 5.872226 3.355717 4.065974 35 H 4.125853 4.587236 3.705261 2.466778 2.738396 26 27 28 29 30 26 H 0.000000 27 H 2.606041 0.000000 28 H 4.036477 3.689931 0.000000 29 H 5.604026 4.303283 2.321832 0.000000 30 H 3.027869 3.061631 2.278102 4.219257 0.000000 31 H 2.466375 2.475236 3.808864 5.397159 1.774823 32 H 6.352477 5.710935 4.003691 5.129612 3.340274 33 H 6.004325 5.290065 5.871111 7.072685 4.002208 34 H 2.302384 2.412368 4.872296 5.534640 4.607915 35 H 3.410744 5.032516 4.329848 5.634240 4.903056 31 32 33 34 35 31 H 0.000000 32 H 4.445869 0.000000 33 H 3.545180 3.459981 0.000000 34 H 4.026694 7.742678 7.377431 0.000000 35 H 5.439922 7.868543 8.763943 3.874995 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.976148 -2.174612 -0.647071 2 6 0 4.145885 -0.927210 -0.404060 3 8 0 4.667427 0.186947 -0.338718 4 7 0 2.802289 -1.121669 -0.261349 5 6 0 1.940372 -0.077635 0.297990 6 6 0 1.519993 0.996298 -0.728942 7 6 0 0.631625 2.028394 -0.000974 8 6 0 -0.573642 1.338971 0.677600 9 8 0 -0.154639 0.240287 1.486767 10 6 0 0.665289 -0.722826 0.851873 11 8 0 1.028486 -1.676057 1.806394 12 6 0 -1.672755 0.951478 -0.315077 13 8 0 -2.778932 0.422157 0.446246 14 15 0 -3.890120 -0.517898 -0.206178 15 8 0 -4.961748 -0.918825 0.721893 16 8 0 -2.960481 -1.672442 -0.855932 17 8 0 -4.419570 0.249230 -1.540090 18 8 0 1.454422 2.666828 0.964171 19 8 0 2.583749 1.623925 -1.392231 20 1 0 5.577933 -2.378578 0.245423 21 1 0 5.666529 -1.982809 -1.472369 22 1 0 4.374726 -3.059213 -0.877157 23 1 0 2.496725 -2.072675 -0.098184 24 1 0 2.458046 0.411744 1.129946 25 1 0 0.900996 0.506306 -1.498857 26 1 0 0.274025 2.753860 -0.748531 27 1 0 -1.021653 2.035977 1.395603 28 1 0 0.100972 -1.203003 0.030204 29 1 0 0.206900 -2.007908 2.205476 30 1 0 -1.335456 0.205632 -1.038520 31 1 0 -2.012637 1.836862 -0.863843 32 1 0 -3.489589 -2.329791 -1.336455 33 1 0 -5.302732 0.616888 -1.369054 34 1 0 0.962252 3.407646 1.349058 35 1 0 3.411553 1.425669 -0.906663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6547999 0.1637836 0.1505792 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1813.4060009230 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65562560 A.U. after 11 cycles Convg = 0.6011D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000250617 RMS 0.000050780 Step number 53 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.60D-01 RLast= 1.19D-01 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00000 0.00003 0.00118 0.00179 0.00271 Eigenvalues --- 0.00313 0.00654 0.00755 0.00960 0.01218 Eigenvalues --- 0.01270 0.01445 0.01746 0.01869 0.02428 Eigenvalues --- 0.02922 0.03105 0.03957 0.04386 0.04584 Eigenvalues --- 0.04694 0.04999 0.05268 0.05490 0.05885 Eigenvalues --- 0.06061 0.06440 0.06542 0.06591 0.06934 Eigenvalues --- 0.07033 0.07408 0.07580 0.07961 0.09143 Eigenvalues --- 0.10154 0.11263 0.11380 0.12403 0.13119 Eigenvalues --- 0.13677 0.14770 0.14920 0.15268 0.15721 Eigenvalues --- 0.15806 0.15978 0.16110 0.16159 0.16303 Eigenvalues --- 0.16474 0.17265 0.17497 0.18246 0.19397 Eigenvalues --- 0.20064 0.20560 0.20646 0.21750 0.23906 Eigenvalues --- 0.24389 0.25333 0.25911 0.25972 0.26551 Eigenvalues --- 0.27514 0.27777 0.28162 0.34011 0.34149 Eigenvalues --- 0.34243 0.34303 0.34332 0.34348 0.34409 Eigenvalues --- 0.34560 0.34637 0.34737 0.35585 0.37436 Eigenvalues --- 0.38745 0.39869 0.40577 0.42135 0.42903 Eigenvalues --- 0.44303 0.47060 0.50967 0.51289 0.52154 Eigenvalues --- 0.56279 0.60024 0.62353 0.66116 0.71771 Eigenvalues --- 0.76911 0.93108 0.97030 1.006421000.00000 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 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.56431 0.03679 0.09111 0.30780 Cosine: 0.886 > 0.500 Length: 0.570 GDIIS step was calculated using 4 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01769584 RMS(Int)= 0.00009104 Iteration 2 RMS(Cart)= 0.00017003 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86865 -0.00001 -0.00010 0.00049 0.00039 2.86904 R2 2.07034 -0.00002 -0.00003 -0.00001 -0.00003 2.07031 R3 2.06537 0.00002 0.00001 0.00003 0.00004 2.06541 R4 2.06765 -0.00001 -0.00002 0.00001 -0.00001 2.06763 R5 2.32799 -0.00001 0.00015 -0.00047 -0.00032 2.32766 R6 2.57962 0.00013 0.00012 -0.00002 0.00011 2.57973 R7 2.76815 -0.00008 0.00030 -0.00035 -0.00005 2.76811 R8 1.91265 0.00004 0.00007 0.00002 0.00010 1.91274 R9 2.91817 -0.00004 -0.00009 -0.00028 -0.00037 2.91780 R10 2.89621 0.00006 0.00033 -0.00053 -0.00020 2.89601 R11 2.06977 0.00000 -0.00004 0.00007 0.00003 2.06980 R12 2.91799 -0.00004 -0.00039 0.00073 0.00034 2.91834 R13 2.64929 0.00001 -0.00006 0.00006 -0.00000 2.64929 R14 2.08386 -0.00002 0.00011 -0.00014 -0.00003 2.08384 R15 2.92049 0.00002 0.00016 -0.00028 -0.00011 2.92038 R16 2.68321 -0.00007 -0.00006 0.00014 0.00008 2.68329 R17 2.08129 -0.00001 -0.00010 0.00006 -0.00004 2.08125 R18 2.69736 -0.00000 0.00014 -0.00016 -0.00001 2.69735 R19 2.89295 0.00005 -0.00035 0.00046 0.00011 2.89306 R20 2.07187 0.00001 -0.00005 0.00012 0.00007 2.07194 R21 2.67445 0.00017 -0.00006 0.00013 0.00007 2.67452 R22 2.63999 0.00004 0.00015 -0.00033 -0.00018 2.63981 R23 2.09083 -0.00007 0.00008 -0.00018 -0.00010 2.09073 R24 1.83644 -0.00003 -0.00002 -0.00006 -0.00008 1.83636 R25 2.72764 -0.00000 0.00007 0.00023 0.00030 2.72794 R26 2.06441 0.00001 0.00021 -0.00025 -0.00003 2.06438 R27 2.07058 -0.00003 0.00001 -0.00024 -0.00022 2.07036 R28 3.01416 0.00022 0.00069 -0.00137 -0.00067 3.01349 R29 2.78403 0.00009 0.00022 -0.00012 0.00010 2.78412 R30 3.05843 -0.00006 -0.00030 0.00067 0.00037 3.05879 R31 3.07516 -0.00011 -0.00001 0.00011 0.00010 3.07526 R32 1.83505 0.00025 0.00038 0.00007 0.00046 1.83550 R33 1.83644 0.00017 0.00021 0.00025 0.00046 1.83690 R34 1.83136 -0.00002 -0.00003 0.00003 -0.00001 1.83135 R35 1.85187 0.00006 0.00021 -0.00029 -0.00009 1.85178 A1 1.89969 0.00003 0.00007 -0.00001 0.00007 1.89976 A2 1.89880 0.00001 -0.00004 0.00011 0.00007 1.89887 A3 1.97946 0.00002 0.00006 0.00006 0.00012 1.97958 A4 1.87637 -0.00002 -0.00009 0.00011 0.00002 1.87639 A5 1.89939 -0.00002 -0.00003 -0.00015 -0.00018 1.89922 A6 1.90742 -0.00002 0.00002 -0.00012 -0.00009 1.90732 A7 2.11779 -0.00003 -0.00026 0.00043 0.00017 2.11795 A8 2.02418 0.00006 0.00028 -0.00033 -0.00005 2.02413 A9 2.14122 -0.00003 -0.00001 -0.00010 -0.00012 2.14110 A10 2.11476 -0.00003 0.00008 -0.00034 -0.00026 2.11450 A11 2.03516 0.00005 -0.00020 -0.00046 -0.00066 2.03450 A12 2.01583 -0.00002 -0.00023 -0.00054 -0.00077 2.01506 A13 1.98440 -0.00006 -0.00044 0.00055 0.00011 1.98451 A14 1.90444 0.00006 -0.00028 0.00005 -0.00023 1.90421 A15 1.90751 0.00002 0.00038 -0.00025 0.00013 1.90764 A16 1.88243 -0.00002 -0.00015 0.00008 -0.00007 1.88236 A17 1.89976 0.00002 0.00034 -0.00084 -0.00050 1.89926 A18 1.88263 -0.00001 0.00017 0.00042 0.00059 1.88323 A19 1.88382 0.00002 0.00008 -0.00009 -0.00001 1.88381 A20 2.00360 -0.00001 0.00031 -0.00049 -0.00018 2.00342 A21 1.88399 -0.00001 -0.00046 0.00046 -0.00001 1.88398 A22 1.93944 -0.00001 -0.00063 0.00029 -0.00034 1.93910 A23 1.87885 -0.00000 0.00011 0.00007 0.00017 1.87903 A24 1.86975 0.00002 0.00059 -0.00019 0.00040 1.87015 A25 1.93639 0.00006 0.00026 0.00033 0.00058 1.93698 A26 1.86252 -0.00001 0.00010 0.00002 0.00012 1.86264 A27 1.88292 -0.00001 0.00002 -0.00007 -0.00004 1.88287 A28 1.93269 -0.00003 -0.00055 0.00043 -0.00012 1.93257 A29 1.91628 -0.00001 0.00005 -0.00030 -0.00026 1.91602 A30 1.93194 0.00001 0.00015 -0.00041 -0.00027 1.93167 A31 1.94265 -0.00002 -0.00058 0.00070 0.00012 1.94277 A32 1.96939 -0.00006 0.00038 -0.00042 -0.00005 1.96934 A33 1.89930 -0.00001 -0.00072 0.00106 0.00033 1.89963 A34 1.96440 0.00007 0.00060 -0.00105 -0.00045 1.96395 A35 1.81114 0.00001 0.00032 -0.00012 0.00020 1.81134 A36 1.86731 0.00001 -0.00004 -0.00008 -0.00012 1.86719 A37 2.02591 -0.00006 -0.00062 0.00048 -0.00014 2.02577 A38 1.93654 -0.00000 0.00040 -0.00053 -0.00012 1.93642 A39 1.89428 -0.00006 -0.00010 -0.00052 -0.00062 1.89367 A40 1.91628 0.00000 -0.00064 0.00080 0.00015 1.91643 A41 1.88436 0.00004 0.00021 0.00014 0.00035 1.88471 A42 1.91028 0.00002 0.00021 0.00004 0.00026 1.91054 A43 1.92185 -0.00000 -0.00007 0.00005 -0.00002 1.92182 A44 1.86899 -0.00007 -0.00000 -0.00035 -0.00035 1.86864 A45 1.87656 0.00015 -0.00041 0.00130 0.00089 1.87745 A46 1.96118 -0.00006 0.00063 -0.00146 -0.00083 1.96035 A47 1.92083 0.00000 -0.00020 0.00076 0.00056 1.92139 A48 1.91298 0.00002 -0.00056 0.00139 0.00083 1.91381 A49 1.89945 -0.00013 0.00048 -0.00193 -0.00145 1.89800 A50 1.89209 0.00001 0.00006 -0.00008 -0.00003 1.89206 A51 2.13445 -0.00008 -0.00084 0.00194 0.00110 2.13555 A52 1.99266 0.00012 0.00089 -0.00045 0.00044 1.99310 A53 1.75635 -0.00004 -0.00024 0.00039 0.00015 1.75649 A54 1.85888 -0.00002 -0.00066 0.00036 -0.00030 1.85858 A55 2.06756 -0.00006 -0.00029 -0.00044 -0.00073 2.06684 A56 1.99106 0.00001 -0.00109 0.00221 0.00113 1.99219 A57 1.76612 -0.00004 0.00147 -0.00237 -0.00090 1.76522 A58 1.94829 0.00003 0.00006 0.00023 0.00029 1.94858 A59 1.90684 0.00003 -0.00095 0.00155 0.00061 1.90745 A60 1.89587 -0.00002 -0.00010 0.00023 0.00012 1.89600 A61 1.89226 0.00000 -0.00007 0.00084 0.00077 1.89303 D1 1.22316 0.00000 0.00405 -0.00791 -0.00387 1.21929 D2 -1.91548 -0.00001 0.00382 -0.00810 -0.00428 -1.91976 D3 -0.81656 0.00000 0.00413 -0.00810 -0.00396 -0.82052 D4 2.32798 -0.00001 0.00391 -0.00828 -0.00437 2.32361 D5 -2.94310 0.00001 0.00410 -0.00807 -0.00397 -2.94707 D6 0.20145 -0.00000 0.00387 -0.00825 -0.00438 0.19707 D7 2.87443 0.00001 -0.00070 -0.00015 -0.00085 2.87358 D8 0.25719 0.00002 0.00010 0.00276 0.00286 0.26004 D9 -0.26417 -0.00000 -0.00092 -0.00034 -0.00126 -0.26543 D10 -2.88141 0.00000 -0.00013 0.00257 0.00244 -2.87897 D11 1.43167 -0.00001 0.00022 0.00038 0.00060 1.43227 D12 -2.74956 -0.00003 -0.00046 0.00087 0.00042 -2.74914 D13 -0.69472 0.00001 -0.00019 0.00127 0.00108 -0.69365 D14 -2.22884 0.00001 -0.00056 -0.00248 -0.00304 -2.23188 D15 -0.12689 -0.00002 -0.00123 -0.00199 -0.00322 -0.13011 D16 1.92795 0.00002 -0.00097 -0.00160 -0.00256 1.92539 D17 -3.13356 0.00001 -0.00157 0.00118 -0.00039 -3.13395 D18 -0.96018 0.00000 -0.00211 0.00114 -0.00097 -0.96115 D19 1.12345 0.00001 -0.00150 0.00091 -0.00059 1.12286 D20 1.03533 -0.00002 -0.00084 0.00071 -0.00012 1.03521 D21 -3.07448 -0.00002 -0.00138 0.00067 -0.00071 -3.07519 D22 -0.99085 -0.00002 -0.00076 0.00044 -0.00032 -0.99117 D23 -1.00286 -0.00000 -0.00114 0.00062 -0.00052 -1.00338 D24 1.17051 -0.00001 -0.00168 0.00058 -0.00110 1.16941 D25 -3.02905 -0.00000 -0.00106 0.00035 -0.00071 -3.02976 D26 3.06980 0.00002 0.00104 -0.00199 -0.00095 3.06884 D27 1.00204 0.00001 0.00060 -0.00153 -0.00093 1.00111 D28 -1.09946 0.00005 0.00114 -0.00175 -0.00061 -1.10007 D29 -1.04996 -0.00003 0.00023 -0.00124 -0.00101 -1.05096 D30 -3.11772 -0.00004 -0.00020 -0.00078 -0.00098 -3.11870 D31 1.06397 -0.00000 0.00033 -0.00100 -0.00066 1.06331 D32 0.99935 -0.00003 0.00064 -0.00196 -0.00132 0.99802 D33 -1.06841 -0.00003 0.00020 -0.00150 -0.00130 -1.06971 D34 3.11327 0.00000 0.00074 -0.00172 -0.00098 3.11229 D35 -0.97309 0.00001 -0.00024 0.00130 0.00107 -0.97202 D36 1.13380 -0.00000 -0.00070 0.00203 0.00133 1.13513 D37 -3.07274 -0.00000 -0.00046 0.00152 0.00106 -3.07168 D38 3.09877 0.00001 -0.00026 0.00180 0.00154 3.10031 D39 -1.07753 0.00000 -0.00072 0.00252 0.00180 -1.07573 D40 0.99912 0.00000 -0.00048 0.00201 0.00153 1.00065 D41 1.05644 0.00000 -0.00068 0.00183 0.00114 1.05759 D42 -3.11986 -0.00000 -0.00115 0.00255 0.00141 -3.11845 D43 -1.04321 -0.00001 -0.00091 0.00204 0.00114 -1.04207 D44 -0.25849 0.00001 0.00500 -0.00083 0.00417 -0.25432 D45 1.88527 0.00002 0.00484 -0.00110 0.00375 1.88902 D46 -2.35004 0.00002 0.00498 -0.00097 0.00401 -2.34603 D47 0.89242 0.00000 0.00110 -0.00240 -0.00130 0.89112 D48 -1.33559 -0.00002 0.00046 -0.00121 -0.00075 -1.33634 D49 2.87786 0.00000 0.00076 -0.00156 -0.00080 2.87706 D50 -1.17244 0.00000 0.00117 -0.00290 -0.00174 -1.17418 D51 2.88274 -0.00003 0.00052 -0.00171 -0.00119 2.88155 D52 0.81301 0.00000 0.00082 -0.00206 -0.00124 0.81177 D53 2.97213 0.00002 0.00132 -0.00247 -0.00115 2.97098 D54 0.74413 -0.00001 0.00068 -0.00128 -0.00060 0.74353 D55 -1.32561 0.00001 0.00098 -0.00162 -0.00065 -1.32626 D56 2.99994 -0.00002 -0.00410 0.00181 -0.00229 2.99766 D57 -1.17399 0.00002 -0.00405 0.00247 -0.00157 -1.17556 D58 0.95548 -0.00000 -0.00426 0.00210 -0.00216 0.95332 D59 -0.92305 -0.00000 -0.00111 0.00166 0.00055 -0.92250 D60 1.30765 -0.00004 -0.00059 0.00081 0.00022 1.30787 D61 -2.96299 0.00001 -0.00017 0.00016 -0.00001 -2.96301 D62 -3.06116 0.00007 0.00471 -0.00908 -0.00437 -3.06553 D63 1.11559 -0.00002 0.00529 -0.01077 -0.00548 1.11011 D64 -0.99476 0.00001 0.00493 -0.01021 -0.00528 -1.00004 D65 1.00550 0.00009 0.00468 -0.00880 -0.00412 1.00138 D66 -1.10093 -0.00000 0.00526 -0.01049 -0.00523 -1.10617 D67 3.07190 0.00002 0.00490 -0.00993 -0.00503 3.06687 D68 -0.97287 0.00003 0.00401 -0.00807 -0.00406 -0.97693 D69 -3.07930 -0.00006 0.00459 -0.00977 -0.00518 -3.08448 D70 1.09353 -0.00003 0.00424 -0.00921 -0.00497 1.08856 D71 1.01595 0.00005 0.00081 -0.00013 0.00069 1.01664 D72 3.08970 0.00000 0.00106 -0.00098 0.00008 3.08978 D73 -1.10150 0.00003 0.00121 -0.00081 0.00040 -1.10110 D74 3.04593 0.00002 -0.00103 0.00422 0.00319 3.04911 D75 0.94546 0.00004 -0.00158 0.00506 0.00348 0.94894 D76 -1.13922 -0.00001 -0.00192 0.00490 0.00298 -1.13624 D77 -2.77923 0.00008 -0.03832 0.06348 0.02516 -2.75407 D78 -0.64268 0.00011 -0.03814 0.06334 0.02520 -0.61749 D79 1.42382 0.00006 -0.03812 0.06291 0.02479 1.44861 D80 -3.10745 0.00003 0.00582 -0.00180 0.00402 -3.10343 D81 0.94160 0.00006 0.00583 -0.00127 0.00456 0.94616 D82 -0.89386 0.00012 0.00451 0.00105 0.00556 -0.88830 D83 -3.10328 0.00006 -0.00737 0.01420 0.00683 -3.09645 D84 0.99571 -0.00004 -0.00814 0.01474 0.00659 1.00230 D85 -1.19425 0.00001 -0.00774 0.01405 0.00631 -1.18794 D86 -1.84427 -0.00010 -0.00784 0.00379 -0.00405 -1.84832 D87 0.37027 0.00006 -0.00797 0.00504 -0.00293 0.36734 D88 2.61051 -0.00004 -0.00792 0.00411 -0.00381 2.60670 Item Value Threshold Converged? Maximum Force 0.000251 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.097484 0.010000 NO RMS Displacement 0.017738 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518231 0.000000 3 O 2.401684 1.231746 0.000000 4 N 2.446230 1.365132 2.279566 0.000000 5 C 3.808699 2.465397 2.812549 1.464819 0.000000 6 C 4.691536 3.271284 3.272877 2.519572 1.544035 7 C 6.079719 4.609788 4.448986 3.834438 2.497491 8 C 6.700991 5.346058 5.461420 4.281896 2.910579 9 O 6.058251 4.840202 5.155723 3.694874 2.429518 10 C 4.788962 3.705514 4.273000 2.442052 1.532503 11 O 4.672320 3.892446 4.615383 2.778572 2.378755 12 C 7.355771 6.115891 6.386674 4.932835 3.806856 13 O 8.248395 7.103914 7.489675 5.831240 4.746100 14 P 9.004288 8.026270 8.569032 6.695708 5.849399 15 O 10.089918 9.160296 9.736904 7.811225 6.952852 16 O 7.909220 7.117574 7.831158 5.775453 5.242219 17 O 9.704513 8.687662 9.141770 7.426010 6.603651 18 O 6.200803 4.694748 4.263298 4.204732 2.866682 19 O 4.551591 3.150789 2.741244 2.977602 2.482851 20 H 1.095562 2.140089 2.783095 3.090689 4.305743 21 H 1.092968 2.137516 2.645597 3.225743 4.543441 22 H 1.094144 2.196080 3.303882 2.570065 4.024042 23 H 2.541349 2.030791 3.141962 1.012180 2.108242 24 H 4.023060 2.644326 2.661928 2.099028 1.095293 25 H 4.952079 3.712408 3.953338 2.791892 2.156189 26 H 6.813274 5.354009 5.105296 4.652845 3.447956 27 H 7.607472 6.222591 6.227995 5.228697 3.800760 28 H 5.017317 4.077581 4.787262 2.718271 2.172893 29 H 5.556351 4.844687 5.583138 3.686423 3.219549 30 H 6.757884 5.633106 6.042454 4.414699 3.548990 31 H 8.066245 6.770695 6.905326 5.687240 4.546464 32 H 8.435332 7.765929 8.548111 6.441849 6.055665 33 H 10.641035 9.596142 10.014890 8.334004 7.447619 34 H 7.160506 5.657731 5.191802 5.148505 3.770884 35 H 3.932763 2.514000 1.851586 2.696263 2.423765 6 7 8 9 10 6 C 0.000000 7 C 1.544318 0.000000 8 C 2.546018 1.545396 0.000000 9 O 2.878621 2.455428 1.427375 0.000000 10 C 2.486633 2.880267 2.411627 1.415297 0.000000 11 O 3.715611 4.140781 3.596109 2.274956 1.396928 12 C 3.220880 2.562881 1.530943 2.460796 3.103074 13 O 4.493388 3.797121 2.400408 2.827318 3.648892 14 P 5.631906 5.190543 3.898518 4.154548 4.656806 15 O 6.906253 6.362675 4.933853 4.993514 5.615355 16 O 5.195610 5.214554 4.121953 4.088478 4.070951 17 O 6.026064 5.573435 4.572431 5.216429 5.673236 18 O 2.379699 1.419936 2.440857 2.959008 3.483220 19 O 1.401942 2.430914 3.786360 4.207177 3.771098 20 H 5.367873 6.630114 7.201821 6.424572 5.221366 21 H 5.159234 6.603536 7.388601 6.897062 5.655655 22 H 4.962901 6.377342 6.800586 6.080268 4.711060 23 H 3.282361 4.506370 4.654949 3.857893 2.464637 24 H 2.162134 2.688294 3.202015 2.642265 2.140118 25 H 1.102719 2.152713 2.759144 3.178706 2.662952 26 H 2.154607 1.101353 2.180181 3.390725 3.846563 27 H 3.472569 2.164434 1.096422 1.996301 3.279200 28 H 2.724718 3.274043 2.708395 2.066572 1.106366 29 H 4.399467 4.620264 3.762030 2.389296 1.921575 30 H 2.977193 2.872266 2.192594 2.789056 2.905806 31 H 3.638826 2.790815 2.167082 3.394879 4.083586 32 H 6.017596 6.129802 5.085133 5.031248 4.910578 33 H 6.853533 6.259273 5.211367 5.894624 6.485532 34 H 3.231859 1.958238 2.663248 3.363683 4.172967 35 H 1.948284 2.987105 4.290910 4.456222 3.905056 11 12 13 14 15 11 O 0.000000 12 C 4.324039 0.000000 13 O 4.551370 1.443566 0.000000 14 P 5.409531 2.662888 1.594669 0.000000 15 O 6.112952 3.923717 2.576709 1.473295 0.000000 16 O 4.736309 2.976083 2.473080 1.618644 2.657185 17 O 6.642789 3.086389 2.581546 1.627358 2.603894 18 O 4.445917 3.789015 4.820800 6.327791 7.353791 19 O 4.850850 4.443267 5.795545 6.913823 8.233648 20 H 4.861682 8.000761 8.814991 9.634530 10.632227 21 H 5.685318 7.988365 8.984675 9.724568 10.883869 22 H 4.502089 7.279741 8.061732 8.643764 9.688263 23 H 2.433640 5.156388 5.857999 6.546258 7.570732 24 H 2.619521 4.409301 5.279852 6.535825 7.537172 25 H 3.962017 2.869906 4.163534 5.056824 6.422900 26 H 5.168728 2.687647 4.024303 5.326867 6.565627 27 H 4.260852 2.127546 2.570732 4.164540 4.975108 28 H 2.058722 2.811544 3.328843 4.029010 5.099347 29 H 0.971760 4.317300 4.228588 4.949814 5.462430 30 H 4.151506 1.092422 2.082794 2.777132 4.183204 31 H 5.359468 1.095587 2.073838 3.093265 4.341254 32 H 5.475362 3.889073 3.355200 2.173312 2.899450 33 H 7.418961 3.794006 3.116686 2.153659 2.618177 34 H 5.107806 3.968005 4.873707 6.435106 7.366983 35 H 4.759331 5.142352 6.416242 7.577818 8.839825 16 17 18 19 20 16 O 0.000000 17 O 2.507218 0.000000 18 O 6.433740 6.833811 0.000000 19 O 6.456297 7.127240 2.812433 0.000000 20 H 8.590054 10.453183 6.556603 5.259993 0.000000 21 H 8.611134 10.289239 6.731675 4.746084 1.765035 22 H 7.417163 9.373923 6.686997 5.042873 1.780643 23 H 5.474223 7.395284 4.968145 3.918553 3.117214 24 H 6.095494 7.361297 2.474787 2.799930 4.278637 25 H 4.465643 5.305530 3.323043 2.023175 5.766312 26 H 5.482442 5.388130 2.081724 2.651078 7.448081 27 H 4.741729 4.848394 2.591023 4.576151 8.023545 28 H 3.173632 4.961488 4.205214 4.022111 5.608614 29 H 4.353522 6.329882 4.998090 5.636883 5.729702 30 H 2.494498 3.101989 4.222674 4.180987 7.494047 31 H 3.655327 2.977590 4.007656 4.637598 8.758616 32 H 0.971306 2.745483 7.375847 7.225368 9.142891 33 H 3.314223 0.972047 7.452056 7.943944 11.369793 34 H 6.773858 6.892391 0.969109 3.648774 7.484760 35 H 7.061377 7.930570 2.980704 0.979922 4.524727 21 22 23 24 25 21 H 0.000000 22 H 1.783678 0.000000 23 H 3.454696 2.259121 0.000000 24 H 4.774980 4.442713 2.770547 0.000000 25 H 5.375123 5.018278 3.341706 3.056413 0.000000 26 H 7.214173 7.116423 5.353640 3.712511 2.450861 27 H 8.312787 7.761381 5.611348 3.848762 3.798095 28 H 5.815822 4.746975 2.552739 3.061752 2.428519 29 H 6.578742 5.283020 3.244013 3.476598 4.529327 30 H 7.347634 6.581919 4.558731 4.373715 2.301943 31 H 8.602670 8.053595 6.021263 5.100553 3.271980 32 H 9.106150 7.847934 6.056215 6.952011 5.208509 33 H 11.236822 10.322418 8.311659 8.146651 6.187689 34 H 7.692065 7.644256 5.873126 3.357269 4.066173 35 H 4.124559 4.586853 3.704261 2.466657 2.737944 26 27 28 29 30 26 H 0.000000 27 H 2.606322 0.000000 28 H 4.034970 3.690058 0.000000 29 H 5.604090 4.305322 2.320284 0.000000 30 H 3.022751 3.061340 2.279562 4.220768 0.000000 31 H 2.469337 2.473691 3.810023 5.396735 1.774696 32 H 6.350511 5.702055 3.950053 5.058219 3.339031 33 H 6.018288 5.314550 5.837703 7.045144 3.980687 34 H 2.301555 2.413191 4.873492 5.539672 4.605515 35 H 3.413142 5.034206 4.329321 5.633649 4.901500 31 32 33 34 35 31 H 0.000000 32 H 4.465687 0.000000 33 H 3.557502 3.455724 0.000000 34 H 4.026723 7.729880 7.403704 0.000000 35 H 5.446256 7.837765 8.756434 3.876912 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.959433 -2.190509 -0.636560 2 6 0 4.134892 -0.938136 -0.398403 3 8 0 4.661645 0.173492 -0.335054 4 7 0 2.789968 -1.125483 -0.258168 5 6 0 1.932577 -0.075929 0.297724 6 6 0 1.519275 0.998026 -0.731764 7 6 0 0.634543 2.035853 -0.007138 8 6 0 -0.574648 1.354148 0.672114 9 8 0 -0.162069 0.254588 1.483376 10 6 0 0.653428 -0.713686 0.850543 11 8 0 1.011083 -1.667610 1.806325 12 6 0 -1.675123 0.970212 -0.320528 13 8 0 -2.782990 0.442458 0.439727 14 15 0 -3.878192 -0.521097 -0.204528 15 8 0 -4.956886 -0.912267 0.719595 16 8 0 -2.931286 -1.681402 -0.818587 17 8 0 -4.397400 0.211934 -1.561503 18 8 0 1.459092 2.673402 0.957159 19 8 0 2.587419 1.619655 -1.393644 20 1 0 5.561530 -2.392908 0.256060 21 1 0 5.649516 -2.005805 -1.463754 22 1 0 4.353917 -3.073627 -0.861518 23 1 0 2.480091 -2.074417 -0.090812 24 1 0 2.451565 0.412879 1.129220 25 1 0 0.899439 0.509599 -1.501980 26 1 0 0.280912 2.761024 -0.756839 27 1 0 -1.019746 2.054755 1.388479 28 1 0 0.087707 -1.191999 0.028824 29 1 0 0.187232 -1.996907 2.202746 30 1 0 -1.338716 0.225141 -1.045156 31 1 0 -2.014176 1.856662 -0.867849 32 1 0 -3.448556 -2.350662 -1.296037 33 1 0 -5.287257 0.573032 -1.411038 34 1 0 0.970494 3.418540 1.338228 35 1 0 3.414043 1.415655 -0.908541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6527840 0.1646569 0.1511389 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1814.6168359640 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65563054 A.U. after 10 cycles Convg = 0.6805D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000270113 RMS 0.000062459 Step number 54 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.88D-01 RLast= 5.13D-02 DXMaxT set to 1.25D-01 Eigenvalues --- -0.05895 0.00000 0.00001 0.00119 0.00177 Eigenvalues --- 0.00331 0.00437 0.00628 0.00870 0.00900 Eigenvalues --- 0.01220 0.01442 0.01654 0.01716 0.02170 Eigenvalues --- 0.02708 0.03047 0.03368 0.04063 0.04551 Eigenvalues --- 0.04704 0.04900 0.05124 0.05440 0.05676 Eigenvalues --- 0.05795 0.06157 0.06477 0.06522 0.06719 Eigenvalues --- 0.07023 0.07308 0.07396 0.08013 0.08941 Eigenvalues --- 0.09351 0.10805 0.11689 0.12796 0.13457 Eigenvalues --- 0.13887 0.14298 0.14813 0.15082 0.15446 Eigenvalues --- 0.15930 0.15986 0.16045 0.16135 0.16301 Eigenvalues --- 0.16471 0.16834 0.17429 0.18221 0.19301 Eigenvalues --- 0.19494 0.20501 0.20656 0.21678 0.23294 Eigenvalues --- 0.24092 0.25169 0.25679 0.26248 0.26662 Eigenvalues --- 0.27544 0.27773 0.28187 0.30558 0.34080 Eigenvalues --- 0.34190 0.34271 0.34313 0.34340 0.34367 Eigenvalues --- 0.34495 0.34630 0.34705 0.34745 0.37161 Eigenvalues --- 0.38230 0.39108 0.40584 0.41546 0.41889 Eigenvalues --- 0.43145 0.47481 0.50935 0.50976 0.51676 Eigenvalues --- 0.57608 0.60286 0.62326 0.67282 0.72533 Eigenvalues --- 0.76901 0.93855 0.97032 1.009931000.00000 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 Eigenvalue 1 out of range, new value = 0.058945 Eigenvector: 1 R1 -0.18442 R2 0.00536 R3 0.00388 R4 0.01001 R5 0.07131 R6 -0.05143 R7 -0.01042 R8 -0.01986 R9 0.03545 R10 -0.00995 R11 -0.00620 R12 -0.02502 R13 0.05637 R14 0.00529 R15 0.04221 R16 -0.03733 R17 0.00555 R18 0.01742 R19 -0.01070 R20 -0.00495 R21 0.06668 R22 0.02215 R23 -0.03191 R24 0.00684 R25 -0.12012 R26 0.00943 R27 0.01623 R28 0.27244 R29 -0.03151 R30 -0.16575 R31 -0.11067 R32 -0.10148 R33 -0.08971 R34 0.00251 R35 0.03370 A1 0.05593 A2 -0.01628 A3 0.03074 A4 -0.02552 A5 -0.02289 A6 -0.02462 A7 -0.01285 A8 0.08249 A9 -0.06961 A10 -0.02112 A11 -0.03158 A12 0.05226 A13 -0.05051 A14 0.03669 A15 0.02637 A16 -0.00369 A17 0.01383 A18 -0.02249 A19 -0.00294 A20 0.02015 A21 -0.01559 A22 0.00695 A23 0.01887 A24 -0.02775 A25 0.02108 A26 0.05021 A27 0.02199 A28 -0.06559 A29 -0.03064 A30 0.00767 A31 -0.04793 A32 0.05239 A33 -0.10032 A34 0.09055 A35 0.00341 A36 -0.00933 A37 -0.04910 A38 -0.01334 A39 0.02109 A40 -0.00556 A41 0.00270 A42 0.01899 A43 -0.02417 A44 -0.03601 A45 -0.10111 A46 0.07304 A47 -0.07904 A48 0.13114 A49 0.00621 A50 -0.03023 A51 -0.24228 A52 0.10400 A53 -0.12521 A54 0.06040 A55 0.05620 A56 -0.15740 A57 0.06592 A58 -0.03412 A59 -0.07867 A60 0.03228 A61 0.08684 D1 -0.01528 D2 -0.03030 D3 -0.00680 D4 -0.02183 D5 0.01585 D6 0.00082 D7 0.06937 D8 0.05481 D9 0.05403 D10 0.03947 D11 0.06317 D12 0.05130 D13 0.06057 D14 0.05412 D15 0.04224 D16 0.05152 D17 -0.01423 D18 0.00688 D19 -0.02674 D20 -0.02570 D21 -0.00458 D22 -0.03820 D23 -0.00444 D24 0.01667 D25 -0.01695 D26 0.00793 D27 -0.00053 D28 0.01935 D29 -0.03360 D30 -0.04206 D31 -0.02218 D32 -0.03120 D33 -0.03967 D34 -0.01979 D35 0.00211 D36 -0.03416 D37 0.01318 D38 -0.02626 D39 -0.06253 D40 -0.01519 D41 -0.00787 D42 -0.04414 D43 0.00320 D44 -0.06602 D45 -0.04916 D46 -0.03913 D47 0.06968 D48 -0.05623 D49 -0.01020 D50 0.03565 D51 -0.09025 D52 -0.04422 D53 0.09053 D54 -0.03537 D55 0.01066 D56 0.01926 D57 0.03822 D58 -0.04007 D59 -0.10343 D60 0.00174 D61 0.03501 D62 0.23065 D63 0.09029 D64 0.13480 D65 0.17648 D66 0.03613 D67 0.08064 D68 0.13152 D69 -0.00884 D70 0.03567 D71 0.11288 D72 0.13249 D73 0.11587 D74 -0.08459 D75 -0.08220 D76 -0.09285 D77 -0.00128 D78 0.10369 D79 0.14669 D80 0.29057 D81 0.24910 D82 0.20617 D83 0.03987 D84 -0.02926 D85 0.08682 D86 -0.10395 D87 -0.03233 D88 -0.00929 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.00619 0.99381 Cosine: 0.912 > 0.500 Length: 0.671 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.03283927 RMS(Int)= 0.00034041 Iteration 2 RMS(Cart)= 0.00063559 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86904 -0.00012 -0.00039 0.00144 0.00105 2.87009 R2 2.07031 -0.00002 0.00003 -0.00020 -0.00016 2.07015 R3 2.06541 0.00002 -0.00004 0.00016 0.00012 2.06553 R4 2.06763 -0.00001 0.00001 -0.00020 -0.00019 2.06745 R5 2.32766 0.00023 0.00032 -0.00053 -0.00021 2.32745 R6 2.57973 0.00017 -0.00011 0.00061 0.00051 2.58023 R7 2.76811 0.00002 0.00005 0.00065 0.00069 2.76880 R8 1.91274 0.00002 -0.00010 0.00038 0.00028 1.91302 R9 2.91780 0.00006 0.00036 -0.00052 -0.00015 2.91765 R10 2.89601 0.00013 0.00020 0.00043 0.00063 2.89664 R11 2.06980 0.00001 -0.00003 0.00022 0.00019 2.06999 R12 2.91834 -0.00011 -0.00034 0.00034 -0.00000 2.91834 R13 2.64929 -0.00004 0.00000 -0.00063 -0.00063 2.64866 R14 2.08384 -0.00000 0.00002 0.00010 0.00012 2.08396 R15 2.92038 0.00003 0.00011 -0.00059 -0.00048 2.91990 R16 2.68329 -0.00010 -0.00008 0.00017 0.00009 2.68338 R17 2.08125 0.00002 0.00004 -0.00007 -0.00004 2.08122 R18 2.69735 -0.00002 0.00001 -0.00016 -0.00015 2.69720 R19 2.89306 0.00006 -0.00011 0.00081 0.00071 2.89377 R20 2.07194 -0.00001 -0.00007 0.00008 0.00000 2.07194 R21 2.67452 0.00014 -0.00007 0.00006 -0.00001 2.67452 R22 2.63981 0.00018 0.00018 0.00028 0.00046 2.64027 R23 2.09073 -0.00010 0.00010 -0.00067 -0.00057 2.09016 R24 1.83636 0.00002 0.00008 -0.00014 -0.00006 1.83630 R25 2.72794 -0.00013 -0.00030 0.00134 0.00104 2.72898 R26 2.06438 0.00002 0.00003 -0.00013 -0.00010 2.06428 R27 2.07036 0.00001 0.00022 -0.00066 -0.00044 2.06992 R28 3.01349 0.00026 0.00067 -0.00241 -0.00174 3.01175 R29 2.78412 -0.00002 -0.00010 0.00034 0.00024 2.78437 R30 3.05879 -0.00002 -0.00036 0.00200 0.00163 3.06043 R31 3.07526 -0.00012 -0.00010 0.00055 0.00045 3.07572 R32 1.83550 0.00001 -0.00045 0.00151 0.00105 1.83656 R33 1.83690 -0.00006 -0.00046 0.00130 0.00084 1.83774 R34 1.83135 -0.00003 0.00001 -0.00007 -0.00006 1.83129 R35 1.85178 0.00012 0.00009 0.00017 0.00026 1.85204 A1 1.89976 0.00001 -0.00007 -0.00065 -0.00071 1.89904 A2 1.89887 0.00000 -0.00007 0.00037 0.00030 1.89917 A3 1.97958 0.00000 -0.00012 0.00022 0.00011 1.97968 A4 1.87639 -0.00002 -0.00002 -0.00005 -0.00007 1.87632 A5 1.89922 0.00001 0.00018 0.00013 0.00030 1.89952 A6 1.90732 -0.00001 0.00009 -0.00003 0.00006 1.90738 A7 2.11795 -0.00011 -0.00017 -0.00051 -0.00068 2.11727 A8 2.02413 0.00005 0.00005 -0.00011 -0.00005 2.02407 A9 2.14110 0.00006 0.00012 0.00062 0.00074 2.14184 A10 2.11450 0.00006 0.00026 0.00025 0.00050 2.11500 A11 2.03450 0.00003 0.00066 -0.00164 -0.00099 2.03351 A12 2.01506 -0.00007 0.00076 -0.00385 -0.00309 2.01197 A13 1.98451 -0.00005 -0.00011 0.00095 0.00084 1.98535 A14 1.90421 0.00005 0.00023 -0.00194 -0.00171 1.90250 A15 1.90764 0.00002 -0.00013 0.00086 0.00074 1.90838 A16 1.88236 -0.00003 0.00007 -0.00082 -0.00075 1.88161 A17 1.89926 0.00003 0.00050 -0.00009 0.00041 1.89967 A18 1.88323 -0.00003 -0.00059 0.00104 0.00045 1.88367 A19 1.88381 0.00003 0.00001 -0.00022 -0.00021 1.88360 A20 2.00342 0.00005 0.00018 0.00097 0.00115 2.00457 A21 1.88398 -0.00002 0.00001 -0.00043 -0.00042 1.88355 A22 1.93910 -0.00006 0.00034 -0.00219 -0.00185 1.93725 A23 1.87903 -0.00000 -0.00017 -0.00011 -0.00029 1.87874 A24 1.87015 0.00001 -0.00040 0.00198 0.00158 1.87173 A25 1.93698 0.00003 -0.00058 0.00113 0.00055 1.93753 A26 1.86264 -0.00002 -0.00012 -0.00005 -0.00017 1.86247 A27 1.88287 -0.00002 0.00004 -0.00098 -0.00093 1.88194 A28 1.93257 -0.00002 0.00012 -0.00005 0.00007 1.93264 A29 1.91602 0.00000 0.00025 -0.00001 0.00025 1.91627 A30 1.93167 0.00003 0.00026 -0.00006 0.00020 1.93188 A31 1.94277 0.00004 -0.00012 0.00026 0.00014 1.94291 A32 1.96934 -0.00012 0.00005 -0.00108 -0.00104 1.96831 A33 1.89963 -0.00004 -0.00033 0.00107 0.00074 1.90037 A34 1.96395 0.00007 0.00044 -0.00121 -0.00077 1.96318 A35 1.81134 -0.00002 -0.00020 0.00078 0.00058 1.81193 A36 1.86719 0.00007 0.00012 0.00046 0.00057 1.86776 A37 2.02577 -0.00007 0.00014 0.00017 0.00031 2.02608 A38 1.93642 -0.00001 0.00012 0.00064 0.00076 1.93718 A39 1.89367 0.00008 0.00061 -0.00133 -0.00071 1.89295 A40 1.91643 -0.00001 -0.00015 0.00036 0.00021 1.91664 A41 1.88471 -0.00004 -0.00035 0.00009 -0.00026 1.88444 A42 1.91054 0.00000 -0.00025 0.00063 0.00037 1.91091 A43 1.92182 -0.00003 0.00002 -0.00042 -0.00039 1.92143 A44 1.86864 0.00003 0.00035 -0.00030 0.00005 1.86869 A45 1.87745 0.00002 -0.00088 0.00315 0.00226 1.87972 A46 1.96035 0.00002 0.00083 -0.00212 -0.00129 1.95906 A47 1.92139 -0.00003 -0.00055 0.00151 0.00096 1.92235 A48 1.91381 0.00004 -0.00083 0.00209 0.00126 1.91507 A49 1.89800 -0.00004 0.00144 -0.00490 -0.00346 1.89454 A50 1.89206 -0.00001 0.00003 0.00014 0.00017 1.89223 A51 2.13555 -0.00027 -0.00110 0.00344 0.00235 2.13790 A52 1.99310 0.00010 -0.00043 0.00085 0.00042 1.99351 A53 1.75649 -0.00014 -0.00015 0.00055 0.00040 1.75690 A54 1.85858 0.00008 0.00030 -0.00043 -0.00013 1.85845 A55 2.06684 0.00004 0.00072 -0.00180 -0.00108 2.06576 A56 1.99219 -0.00014 -0.00112 0.00247 0.00135 1.99354 A57 1.76522 0.00006 0.00089 -0.00206 -0.00117 1.76405 A58 1.94858 -0.00005 -0.00029 0.00007 -0.00022 1.94836 A59 1.90745 0.00001 -0.00060 0.00176 0.00116 1.90861 A60 1.89600 -0.00006 -0.00012 -0.00031 -0.00044 1.89556 A61 1.89303 -0.00015 -0.00077 0.00044 -0.00033 1.89270 D1 1.21929 -0.00000 0.00384 -0.00955 -0.00570 1.21359 D2 -1.91976 -0.00002 0.00425 -0.01045 -0.00620 -1.92596 D3 -0.82052 0.00001 0.00394 -0.00933 -0.00539 -0.82591 D4 2.32361 -0.00001 0.00435 -0.01023 -0.00588 2.31773 D5 -2.94707 0.00002 0.00394 -0.00970 -0.00576 -2.95282 D6 0.19707 -0.00000 0.00435 -0.01060 -0.00625 0.19082 D7 2.87358 0.00001 0.00084 -0.00533 -0.00449 2.86909 D8 0.26004 -0.00001 -0.00284 0.00654 0.00370 0.26374 D9 -0.26543 -0.00002 0.00126 -0.00624 -0.00499 -0.27042 D10 -2.87897 -0.00003 -0.00243 0.00562 0.00320 -2.87577 D11 1.43227 -0.00001 -0.00060 -0.00316 -0.00376 1.42851 D12 -2.74914 -0.00005 -0.00041 -0.00496 -0.00538 -2.75452 D13 -0.69365 -0.00004 -0.00107 -0.00433 -0.00541 -0.69905 D14 -2.23188 0.00003 0.00302 -0.01429 -0.01127 -2.24315 D15 -0.13011 -0.00000 0.00320 -0.01609 -0.01289 -0.14300 D16 1.92539 0.00000 0.00255 -0.01547 -0.01292 1.91247 D17 -3.13395 -0.00001 0.00039 -0.00213 -0.00174 -3.13568 D18 -0.96115 -0.00003 0.00097 -0.00448 -0.00351 -0.96466 D19 1.12286 -0.00001 0.00058 -0.00165 -0.00107 1.12179 D20 1.03521 -0.00002 0.00012 0.00030 0.00042 1.03563 D21 -3.07519 -0.00005 0.00070 -0.00205 -0.00135 -3.07654 D22 -0.99117 -0.00002 0.00032 0.00077 0.00109 -0.99008 D23 -1.00338 0.00002 0.00051 -0.00044 0.00008 -1.00330 D24 1.16941 -0.00001 0.00109 -0.00279 -0.00169 1.16772 D25 -3.02976 0.00002 0.00071 0.00004 0.00075 -3.02901 D26 3.06884 0.00004 0.00095 -0.00042 0.00053 3.06937 D27 1.00111 0.00004 0.00092 -0.00009 0.00084 1.00194 D28 -1.10007 0.00003 0.00061 0.00102 0.00163 -1.09845 D29 -1.05096 -0.00001 0.00100 -0.00098 0.00002 -1.05094 D30 -3.11870 -0.00001 0.00097 -0.00064 0.00033 -3.11837 D31 1.06331 -0.00001 0.00066 0.00046 0.00112 1.06443 D32 0.99802 -0.00000 0.00131 -0.00097 0.00035 0.99837 D33 -1.06971 -0.00000 0.00129 -0.00063 0.00066 -1.06905 D34 3.11229 -0.00001 0.00097 0.00048 0.00145 3.11374 D35 -0.97202 0.00002 -0.00106 0.00031 -0.00075 -0.97277 D36 1.13513 0.00000 -0.00132 0.00087 -0.00045 1.13468 D37 -3.07168 0.00001 -0.00105 0.00026 -0.00079 -3.07247 D38 3.10031 -0.00002 -0.00153 0.00075 -0.00079 3.09952 D39 -1.07573 -0.00003 -0.00179 0.00131 -0.00049 -1.07622 D40 1.00065 -0.00002 -0.00152 0.00070 -0.00083 0.99982 D41 1.05759 0.00001 -0.00114 -0.00037 -0.00150 1.05608 D42 -3.11845 -0.00001 -0.00140 0.00019 -0.00120 -3.11965 D43 -1.04207 -0.00000 -0.00113 -0.00042 -0.00154 -1.04362 D44 -0.25432 -0.00002 -0.00414 0.01969 0.01555 -0.23877 D45 1.88902 0.00000 -0.00372 0.01839 0.01466 1.90368 D46 -2.34603 -0.00003 -0.00398 0.01823 0.01425 -2.33178 D47 0.89112 0.00002 0.00129 -0.00200 -0.00071 0.89041 D48 -1.33634 -0.00001 0.00075 0.00031 0.00106 -1.33528 D49 2.87706 -0.00000 0.00079 -0.00030 0.00049 2.87756 D50 -1.17418 0.00003 0.00173 -0.00262 -0.00089 -1.17507 D51 2.88155 0.00001 0.00118 -0.00031 0.00088 2.88243 D52 0.81177 0.00001 0.00123 -0.00092 0.00031 0.81208 D53 2.97098 0.00001 0.00114 -0.00251 -0.00137 2.96962 D54 0.74353 -0.00002 0.00060 -0.00019 0.00040 0.74393 D55 -1.32626 -0.00001 0.00064 -0.00081 -0.00016 -1.32642 D56 2.99766 -0.00001 0.00227 -0.00696 -0.00468 2.99297 D57 -1.17556 0.00001 0.00157 -0.00565 -0.00408 -1.17964 D58 0.95332 0.00001 0.00215 -0.00573 -0.00358 0.94974 D59 -0.92250 -0.00001 -0.00054 0.00253 0.00199 -0.92051 D60 1.30787 -0.00008 -0.00022 0.00029 0.00008 1.30795 D61 -2.96301 0.00003 0.00001 0.00072 0.00073 -2.96228 D62 -3.06553 0.00009 0.00434 -0.00647 -0.00213 -3.06765 D63 1.11011 0.00003 0.00545 -0.00986 -0.00441 1.10570 D64 -1.00004 0.00004 0.00525 -0.00966 -0.00442 -1.00446 D65 1.00138 0.00008 0.00409 -0.00490 -0.00081 1.00058 D66 -1.10617 0.00001 0.00520 -0.00829 -0.00309 -1.10926 D67 3.06687 0.00003 0.00500 -0.00810 -0.00310 3.06377 D68 -0.97693 0.00002 0.00404 -0.00549 -0.00145 -0.97838 D69 -3.08448 -0.00004 0.00514 -0.00888 -0.00373 -3.08821 D70 1.08856 -0.00003 0.00494 -0.00868 -0.00374 1.08482 D71 1.01664 0.00002 -0.00068 -0.00054 -0.00122 1.01542 D72 3.08978 0.00009 -0.00008 -0.00173 -0.00180 3.08798 D73 -1.10110 0.00003 -0.00040 -0.00182 -0.00222 -1.10332 D74 3.04911 0.00001 -0.00317 0.01330 0.01013 3.05925 D75 0.94894 -0.00000 -0.00346 0.01324 0.00977 0.95871 D76 -1.13624 0.00004 -0.00296 0.01267 0.00971 -1.12653 D77 -2.75407 0.00009 -0.02501 0.07455 0.04954 -2.70453 D78 -0.61749 0.00014 -0.02504 0.07518 0.05014 -0.56734 D79 1.44861 0.00013 -0.02464 0.07367 0.04904 1.49765 D80 -3.10343 0.00009 -0.00399 0.00497 0.00097 -3.10245 D81 0.94616 0.00007 -0.00453 0.00631 0.00178 0.94794 D82 -0.88830 0.00004 -0.00552 0.00846 0.00293 -0.88537 D83 -3.09645 0.00001 -0.00679 0.01181 0.00503 -3.09142 D84 1.00230 -0.00004 -0.00655 0.01138 0.00483 1.00713 D85 -1.18794 0.00007 -0.00627 0.01096 0.00469 -1.18325 D86 -1.84832 -0.00008 0.00403 -0.00460 -0.00057 -1.84889 D87 0.36734 0.00001 0.00291 -0.00208 0.00083 0.36817 D88 2.60670 0.00002 0.00378 -0.00433 -0.00055 2.60615 Item Value Threshold Converged? Maximum Force 0.000270 0.002500 YES RMS Force 0.000062 0.001667 YES Maximum Displacement 0.184251 0.010000 NO RMS Displacement 0.032971 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518788 0.000000 3 O 2.401636 1.231634 0.000000 4 N 2.446893 1.365401 2.280167 0.000000 5 C 3.809397 2.466299 2.814964 1.465185 0.000000 6 C 4.693535 3.271059 3.270691 2.520496 1.543954 7 C 6.081482 4.610654 4.450403 3.835000 2.497233 8 C 6.702231 5.347407 5.464601 4.282366 2.911245 9 O 6.058735 4.842375 5.161802 3.694838 2.430430 10 C 4.788509 3.706238 4.276453 2.441131 1.532835 11 O 4.670491 3.893729 4.621267 2.776970 2.378616 12 C 7.355569 6.114690 6.385411 4.931946 3.806763 13 O 8.247830 7.103796 7.491329 5.830454 4.747374 14 P 8.957141 7.985167 8.535532 6.652622 5.815936 15 O 10.054658 9.131161 9.714808 7.780539 6.930658 16 O 7.824219 7.038632 7.760554 5.694184 5.170289 17 O 9.630255 8.626104 9.094007 7.361760 6.560726 18 O 6.202577 4.696956 4.268737 4.205303 2.865964 19 O 4.557616 3.152871 2.737595 2.981349 2.483415 20 H 1.095475 2.139987 2.780232 3.093176 4.306709 21 H 1.093029 2.138270 2.647369 3.224902 4.544379 22 H 1.094045 2.196572 3.304239 2.570192 4.023628 23 H 2.541444 2.030550 3.141824 1.012328 2.106724 24 H 4.024109 2.647687 2.670361 2.099951 1.095392 25 H 4.953699 3.710643 3.948205 2.792068 2.155847 26 H 6.814788 5.353550 5.103582 4.653000 3.447311 27 H 7.609051 6.224928 6.233364 5.229458 3.801634 28 H 5.015523 4.075853 4.786566 2.716252 2.173112 29 H 5.550713 4.843896 5.588816 3.682118 3.219937 30 H 6.755547 5.628492 6.035822 4.411794 3.546865 31 H 8.069017 6.771882 6.905703 5.688939 4.548410 32 H 8.323550 7.665720 8.459616 6.340445 5.971199 33 H 10.574920 9.544251 9.977913 8.279289 7.416022 34 H 7.162540 5.660208 5.197203 5.149693 3.771264 35 H 3.929498 2.508659 1.843915 2.692668 2.422470 6 7 8 9 10 6 C 0.000000 7 C 1.544317 0.000000 8 C 2.546290 1.545142 0.000000 9 O 2.878796 2.455264 1.427295 0.000000 10 C 2.486158 2.879534 2.411787 1.415294 0.000000 11 O 3.715134 4.139902 3.596178 2.274933 1.397170 12 C 3.219792 2.562097 1.531316 2.460417 3.102801 13 O 4.493424 3.798553 2.403138 2.829169 3.649691 14 P 5.611695 5.184310 3.890819 4.125625 4.615531 15 O 6.893070 6.359687 4.930296 4.975160 5.587975 16 O 5.154725 5.187377 4.090276 4.017505 3.983686 17 O 5.998734 5.577881 4.576981 5.193980 5.622551 18 O 2.379583 1.419984 2.440743 2.959473 3.482539 19 O 1.401608 2.429108 3.785138 4.206953 3.771090 20 H 5.367715 6.629599 7.203656 6.427797 5.224887 21 H 5.161202 6.606633 7.389789 6.897465 5.653757 22 H 4.967598 6.379890 6.800733 6.076727 4.707180 23 H 3.285340 4.506612 4.654277 3.853938 2.460883 24 H 2.162441 2.688345 3.202880 2.643949 2.140815 25 H 1.102785 2.152543 2.758633 3.177361 2.661348 26 H 2.153890 1.101334 2.180125 3.390560 3.845729 27 H 3.473150 2.164760 1.096424 1.996679 3.279559 28 H 2.724732 3.274326 2.709792 2.066606 1.106066 29 H 4.399479 4.622407 3.765565 2.393435 1.921797 30 H 2.972468 2.868243 2.191975 2.788778 2.905422 31 H 3.640712 2.792568 2.167932 3.394794 4.084360 32 H 5.969016 6.101032 5.053624 4.956909 4.812638 33 H 6.833301 6.272403 5.225608 5.886114 6.447337 34 H 3.231288 1.957965 2.664727 3.366834 4.174409 35 H 1.947870 2.991561 4.294268 4.459198 3.904202 11 12 13 14 15 11 O 0.000000 12 C 4.324355 0.000000 13 O 4.552988 1.444116 0.000000 14 P 5.360422 2.664259 1.593748 0.000000 15 O 6.078452 3.924890 2.576378 1.473424 0.000000 16 O 4.629830 2.979827 2.473456 1.619509 2.657198 17 O 6.583889 3.086893 2.580885 1.627598 2.605338 18 O 4.444679 3.788798 4.823780 6.321692 7.351734 19 O 4.851138 4.440731 5.794332 6.896675 8.221918 20 H 4.866233 8.002544 8.818595 9.591083 10.601934 21 H 5.682557 7.985651 8.981029 9.675465 10.845849 22 H 4.492902 7.280374 8.059585 8.591715 9.647159 23 H 2.424637 5.157473 5.857421 6.497979 7.534963 24 H 2.619349 4.409671 5.282523 6.505809 7.517619 25 H 3.960743 2.867651 4.161025 5.034363 6.407287 26 H 5.167877 2.686792 4.025404 5.332572 6.570466 27 H 4.261005 2.128306 2.575031 4.168224 4.979959 28 H 2.058423 2.812498 3.329079 3.983506 5.069524 29 H 0.971727 4.318793 4.231495 4.896509 5.424336 30 H 4.152621 1.092371 2.084131 2.767001 4.178774 31 H 5.360298 1.095355 2.071642 3.114020 4.352281 32 H 5.351384 3.892023 3.355686 2.174352 2.900951 33 H 7.374396 3.794643 3.117250 2.154993 2.621415 34 H 5.109228 3.969045 4.879265 6.439350 7.373737 35 H 4.758166 5.142015 6.417573 7.555790 8.825409 16 17 18 19 20 16 O 0.000000 17 O 2.506864 0.000000 18 O 6.395545 6.846830 0.000000 19 O 6.422918 7.103760 2.810470 0.000000 20 H 8.503473 10.385449 6.554415 5.260254 0.000000 21 H 8.528812 10.210561 6.737510 4.753875 1.764969 22 H 7.329332 9.290290 6.687639 5.053860 1.780683 23 H 5.385159 7.322056 4.965544 3.924988 3.119903 24 H 6.021111 7.330769 2.474198 2.800393 4.278220 25 H 4.435272 5.264301 3.322907 2.024096 5.767281 26 H 5.479108 5.408677 2.081894 2.647757 7.446530 27 H 4.717888 4.878258 2.591712 4.574960 8.025333 28 H 3.088162 4.893980 4.205269 4.022521 5.611841 29 H 4.237420 6.268080 5.001928 5.637394 5.732304 30 H 2.499331 3.065088 4.219339 4.174855 7.494569 31 H 3.688924 3.012898 4.009363 4.637832 8.761907 32 H 0.971864 2.742748 7.335749 7.184265 9.029510 33 H 3.314839 0.972492 7.478945 7.926037 11.312304 34 H 6.746572 6.924207 0.969076 3.644713 7.483090 35 H 7.012115 7.902424 2.988837 0.980059 4.516392 21 22 23 24 25 21 H 0.000000 22 H 1.783686 0.000000 23 H 3.453251 2.258283 0.000000 24 H 4.779171 4.440269 2.765681 0.000000 25 H 5.374304 5.024454 3.347132 3.056454 0.000000 26 H 7.216597 7.120578 5.355224 3.712192 2.450411 27 H 8.315361 7.760765 5.609550 3.849979 3.797814 28 H 5.810282 4.743889 2.552136 3.062175 2.427417 29 H 6.571434 5.267951 3.231196 3.479544 4.526467 30 H 7.340843 6.582476 4.560991 4.371950 2.295813 31 H 8.603498 8.058323 6.025305 5.102666 3.273335 32 H 8.996790 7.730133 5.943014 6.866063 5.169328 33 H 11.164636 10.245064 8.247306 8.130266 6.149639 34 H 7.697931 7.645100 5.871333 3.358086 4.065555 35 H 4.124093 4.586453 3.701426 2.469507 2.734950 26 27 28 29 30 26 H 0.000000 27 H 2.606941 0.000000 28 H 4.035225 3.691412 0.000000 29 H 5.605872 4.310620 2.316373 0.000000 30 H 3.017938 3.061359 2.281243 4.221755 0.000000 31 H 2.471504 2.473773 3.812146 5.398407 1.774571 32 H 6.348390 5.681092 3.852360 4.923685 3.337151 33 H 6.043466 5.357516 5.779980 6.998322 3.944358 34 H 2.300202 2.416110 4.875372 5.547383 4.603336 35 H 3.416317 5.039728 4.326320 5.633511 4.895023 31 32 33 34 35 31 H 0.000000 32 H 4.502357 0.000000 33 H 3.584505 3.453999 0.000000 34 H 4.028322 7.703518 7.451099 0.000000 35 H 5.449463 7.777374 8.737190 3.883995 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.929541 -2.218885 -0.617316 2 6 0 4.114780 -0.956920 -0.392985 3 8 0 4.650937 0.150794 -0.343715 4 7 0 2.768307 -1.132159 -0.249375 5 6 0 1.919667 -0.071731 0.300233 6 6 0 1.517027 1.001420 -0.734186 7 6 0 0.638978 2.048772 -0.015162 8 6 0 -0.577505 1.380027 0.663376 9 8 0 -0.176711 0.279279 1.478783 10 6 0 0.633487 -0.697167 0.851735 11 8 0 0.981586 -1.650063 1.812411 12 6 0 -1.677579 1.001222 -0.332251 13 8 0 -2.793669 0.482283 0.423075 14 15 0 -3.856528 -0.526490 -0.203614 15 8 0 -4.949088 -0.899164 0.712030 16 8 0 -2.876053 -1.695220 -0.747258 17 8 0 -4.355494 0.138863 -1.602691 18 8 0 1.466598 2.682858 0.948858 19 8 0 2.590227 1.614436 -1.395214 20 1 0 5.535330 -2.411407 0.274884 21 1 0 5.616191 -2.051590 -1.451125 22 1 0 4.316769 -3.101041 -0.825275 23 1 0 2.452391 -2.076559 -0.067402 24 1 0 2.440743 0.415830 1.131286 25 1 0 0.894438 0.514628 -1.503309 26 1 0 0.293719 2.773864 -0.768801 27 1 0 -1.019164 2.086608 1.375997 28 1 0 0.066868 -1.174859 0.030677 29 1 0 0.153880 -1.978363 2.201482 30 1 0 -1.341972 0.253805 -1.054753 31 1 0 -2.010931 1.888310 -0.881574 32 1 0 -3.370997 -2.391020 -1.211381 33 1 0 -5.255138 0.490422 -1.489606 34 1 0 0.984536 3.435671 1.323019 35 1 0 3.416072 1.395204 -0.915181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6486676 0.1662207 0.1521843 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1816.7116913518 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65564112 A.U. after 11 cycles Convg = 0.6391D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000509961 RMS 0.000123527 Step number 55 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.94D-01 RLast= 9.75D-02 DXMaxT set to 1.25D-01 Eigenvalues --- -10.53705 -1.98992 -0.00042 0.00000 0.00000 Eigenvalues --- 0.00147 0.00201 0.00298 0.00522 0.00738 Eigenvalues --- 0.00953 0.01199 0.01233 0.01436 0.01513 Eigenvalues --- 0.01721 0.02659 0.02951 0.03190 0.04039 Eigenvalues --- 0.04561 0.04644 0.04935 0.05014 0.05190 Eigenvalues --- 0.05424 0.05839 0.05959 0.06373 0.06560 Eigenvalues --- 0.06713 0.07096 0.07116 0.07385 0.07430 Eigenvalues --- 0.07958 0.09349 0.10094 0.11108 0.11739 Eigenvalues --- 0.13219 0.13676 0.14188 0.14849 0.14947 Eigenvalues --- 0.15356 0.15696 0.15944 0.16027 0.16140 Eigenvalues --- 0.16147 0.16393 0.16572 0.17508 0.17812 Eigenvalues --- 0.19341 0.19545 0.20424 0.21349 0.22445 Eigenvalues --- 0.23099 0.24908 0.25273 0.25835 0.26644 Eigenvalues --- 0.27020 0.27199 0.28414 0.29654 0.33577 Eigenvalues --- 0.33997 0.34158 0.34288 0.34321 0.34326 Eigenvalues --- 0.34471 0.34530 0.34653 0.34712 0.36005 Eigenvalues --- 0.37871 0.39504 0.40237 0.41008 0.42579 Eigenvalues --- 0.42695 0.45431 0.50297 0.50985 0.51123 Eigenvalues --- 0.52085 0.59032 0.62140 0.62424 0.70904 Eigenvalues --- 0.76777 0.92294 0.96701 1.001451000.00000 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 Eigenvalue 1 out of range, new value = 10.537051 Eigenvector: 1 R1 -0.24940 R2 0.01349 R3 -0.00269 R4 0.00851 R5 0.18357 R6 -0.11199 R7 -0.01971 R8 -0.04189 R9 0.07076 R10 0.01773 R11 -0.00002 R12 0.00599 R13 0.06120 R14 -0.00047 R15 0.01543 R16 -0.04582 R17 0.02582 R18 -0.02519 R19 0.04497 R20 -0.01761 R21 0.06670 R22 0.07892 R23 -0.08487 R24 0.02345 R25 -0.21463 R26 0.00070 R27 0.01263 R28 0.38625 R29 -0.14246 R30 -0.26997 R31 -0.20334 R32 -0.32952 R33 -0.29366 R34 0.00414 R35 0.05929 A1 0.02630 A2 -0.01491 A3 0.02191 A4 -0.01020 A5 -0.01466 A6 -0.00989 A7 -0.01879 A8 0.06609 A9 -0.04728 A10 0.01963 A11 -0.01676 A12 0.00069 A13 -0.01160 A14 0.01249 A15 0.01265 A16 -0.00241 A17 0.00347 A18 -0.01535 A19 -0.02011 A20 0.03228 A21 0.00514 A22 -0.00675 A23 0.01170 A24 -0.02235 A25 0.02049 A26 0.02112 A27 0.00378 A28 -0.04383 A29 -0.01266 A30 0.01361 A31 -0.00381 A32 -0.02779 A33 -0.03346 A34 0.05871 A35 -0.01733 A36 0.02235 A37 -0.01060 A38 -0.00988 A39 0.05188 A40 0.00231 A41 -0.02422 A42 0.00892 A43 -0.02959 A44 -0.01192 A45 -0.07069 A46 0.09337 A47 -0.07506 A48 0.01830 A49 0.05297 A50 -0.01877 A51 -0.34180 A52 0.17168 A53 -0.15627 A54 -0.03816 A55 0.00187 A56 -0.11179 A57 0.11962 A58 -0.07330 A59 0.01361 A60 0.02204 A61 0.02207 D1 0.00233 D2 -0.00605 D3 0.00818 D4 -0.00020 D5 0.01691 D6 0.00853 D7 0.01471 D8 0.00788 D9 0.00616 D10 -0.00066 D11 -0.00550 D12 -0.00730 D13 -0.01132 D14 -0.00387 D15 -0.00567 D16 -0.00969 D17 -0.00197 D18 -0.00366 D19 -0.00793 D20 -0.00867 D21 -0.01036 D22 -0.01463 D23 0.00896 D24 0.00727 D25 0.00301 D26 -0.00013 D27 0.00324 D28 0.00614 D29 -0.00814 D30 -0.00477 D31 -0.00186 D32 -0.01347 D33 -0.01010 D34 -0.00719 D35 0.00361 D36 -0.02468 D37 0.00451 D38 -0.01839 D39 -0.04668 D40 -0.01749 D41 0.00535 D42 -0.02294 D43 0.00625 D44 0.00176 D45 -0.00612 D46 -0.00898 D47 0.02837 D48 -0.02547 D49 -0.01393 D50 0.01706 D51 -0.03677 D52 -0.02523 D53 0.03778 D54 -0.01606 D55 -0.00452 D56 0.00264 D57 0.01537 D58 -0.02128 D59 -0.02401 D60 -0.01704 D61 0.02684 D62 0.07401 D63 0.04087 D64 0.05424 D65 0.05329 D66 0.02015 D67 0.03352 D68 0.03092 D69 -0.00222 D70 0.01116 D71 0.02913 D72 0.07169 D73 0.02671 D74 -0.00734 D75 -0.01116 D76 0.00979 D77 -0.02497 D78 0.05594 D79 0.07493 D80 0.05442 D81 0.06298 D82 0.00025 D83 0.05291 D84 -0.04579 D85 0.00204 D86 -0.12035 D87 -0.00547 D88 0.01634 Eigenvalue 2 out of range, new value = 1.989915 Eigenvector: 1 R1 0.05530 R2 -0.01215 R3 0.01391 R4 -0.01267 R5 -0.09966 R6 0.00142 R7 -0.14630 R8 0.00672 R9 -0.11281 R10 0.00585 R11 0.02257 R12 0.00851 R13 -0.02712 R14 -0.04490 R15 -0.03650 R16 -0.01305 R17 -0.00330 R18 0.00802 R19 0.15090 R20 0.01731 R21 0.12507 R22 -0.03236 R23 -0.06913 R24 -0.03368 R25 0.08293 R26 0.00194 R27 -0.08181 R28 0.21077 R29 0.08131 R30 -0.16149 R31 -0.10727 R32 0.22251 R33 0.19299 R34 -0.00672 R35 -0.01599 A1 0.02706 A2 0.01428 A3 0.03496 A4 -0.01321 A5 -0.04288 A6 -0.02242 A7 0.02761 A8 0.07752 A9 -0.10511 A10 -0.13932 A11 0.10296 A12 0.01292 A13 -0.06653 A14 0.08092 A15 -0.00133 A16 -0.01597 A17 -0.01186 A18 0.01866 A19 -0.00897 A20 -0.07301 A21 0.04266 A22 0.03833 A23 -0.00426 A24 0.00932 A25 0.07043 A26 -0.01865 A27 -0.00770 A28 -0.02398 A29 -0.02951 A30 0.01120 A31 -0.06215 A32 -0.05779 A33 0.03132 A34 0.10025 A35 0.01452 A36 -0.01929 A37 -0.01252 A38 -0.00241 A39 -0.08268 A40 0.00381 A41 0.04863 A42 0.03770 A43 -0.00560 A44 -0.11985 A45 0.37223 A46 -0.08474 A47 -0.04304 A48 -0.05937 A49 -0.22633 A50 0.03318 A51 -0.02099 A52 0.21828 A53 -0.02557 A54 -0.23333 A55 -0.18647 A56 0.15444 A57 0.02026 A58 0.09475 A59 0.10644 A60 0.01645 A61 0.00748 D1 0.01595 D2 0.00507 D3 0.00880 D4 -0.00208 D5 0.00373 D6 -0.00715 D7 -0.01720 D8 0.02243 D9 -0.02843 D10 0.01120 D11 -0.04731 D12 -0.05379 D13 0.01472 D14 -0.05986 D15 -0.06634 D16 0.00216 D17 0.05742 D18 0.04887 D19 0.04495 D20 0.00881 D21 0.00026 D22 -0.00367 D23 0.00175 D24 -0.00681 D25 -0.01073 D26 0.01071 D27 0.00375 D28 0.05897 D29 -0.03083 D30 -0.03779 D31 0.01744 D32 -0.04339 D33 -0.05034 D34 0.00488 D35 -0.03970 D36 -0.03985 D37 -0.04068 D38 0.03333 D39 0.03317 D40 0.03234 D41 0.00341 D42 0.00325 D43 0.00242 D44 0.07461 D45 0.03814 D46 0.05952 D47 0.00145 D48 -0.03593 D49 0.00308 D50 -0.00482 D51 -0.04221 D52 -0.00320 D53 0.01709 D54 -0.02029 D55 0.01872 D56 -0.03369 D57 0.02646 D58 -0.01967 D59 0.02434 D60 -0.02362 D61 0.00890 D62 0.06790 D63 -0.05447 D64 -0.00975 D65 0.11721 D66 -0.00515 D67 0.03956 D68 0.05970 D69 -0.06266 D70 -0.01795 D71 0.02301 D72 -0.04917 D73 -0.00528 D74 0.02789 D75 0.04997 D76 -0.02183 D77 -0.07281 D78 0.02126 D79 -0.10587 D80 -0.05416 D81 0.06768 D82 0.11900 D83 0.12217 D84 -0.02527 D85 -0.12524 D86 -0.16102 D87 0.05021 D88 -0.07526 Eigenvalue 3 out of range, new value = 0.000418 Eigenvector: 1 R1 -0.03350 R2 0.00913 R3 -0.00465 R4 0.00610 R5 -0.00759 R6 -0.00310 R7 -0.02636 R8 -0.00345 R9 0.01099 R10 -0.02777 R11 0.00940 R12 0.03801 R13 0.00993 R14 -0.01006 R15 0.00392 R16 -0.00235 R17 0.01123 R18 -0.00364 R19 0.03313 R20 -0.00047 R21 0.00215 R22 -0.00913 R23 -0.00688 R24 0.00083 R25 -0.02963 R26 -0.01186 R27 -0.00247 R28 -0.07063 R29 -0.03361 R30 0.00460 R31 0.02756 R32 -0.06570 R33 -0.03777 R34 0.00115 R35 -0.01167 A1 0.03666 A2 -0.00054 A3 -0.01378 A4 0.01202 A5 -0.02798 A6 -0.00477 A7 0.03138 A8 -0.02445 A9 -0.00696 A10 0.01937 A11 0.00511 A12 -0.00293 A13 0.02066 A14 0.00487 A15 -0.00384 A16 0.00793 A17 -0.04534 A18 0.01611 A19 -0.01339 A20 -0.02679 A21 0.04336 A22 0.00795 A23 -0.00050 A24 -0.00782 A25 -0.00568 A26 -0.01958 A27 0.01451 A28 0.01873 A29 -0.00221 A30 -0.00637 A31 0.01192 A32 -0.04270 A33 0.03666 A34 0.03134 A35 -0.02783 A36 -0.00781 A37 0.02748 A38 -0.00954 A39 0.00201 A40 0.01841 A41 -0.01315 A42 0.00551 A43 -0.00391 A44 -0.00747 A45 0.07251 A46 -0.00164 A47 -0.01791 A48 -0.05386 A49 0.01830 A50 -0.01684 A51 -0.06338 A52 0.00033 A53 -0.04905 A54 -0.02365 A55 -0.02159 A56 0.09124 A57 -0.01388 A58 -0.00688 A59 0.07497 A60 0.00579 A61 0.00849 D1 0.01174 D2 0.03144 D3 -0.02262 D4 -0.00292 D5 -0.00689 D6 0.01282 D7 0.06106 D8 0.01884 D9 0.08102 D10 0.03880 D11 -0.09273 D12 -0.06560 D13 -0.04558 D14 -0.04880 D15 -0.02167 D16 -0.00164 D17 0.05576 D18 0.03671 D19 0.04081 D20 0.03079 D21 0.01174 D22 0.01584 D23 0.03156 D24 0.01251 D25 0.01661 D26 -0.04678 D27 -0.02635 D28 -0.03383 D29 -0.01345 D30 0.00698 D31 -0.00050 D32 -0.05407 D33 -0.03365 D34 -0.04112 D35 0.00669 D36 0.01396 D37 0.00360 D38 0.04496 D39 0.05223 D40 0.04188 D41 0.05028 D42 0.05755 D43 0.04720 D44 -0.07041 D45 -0.10215 D46 -0.10303 D47 -0.03936 D48 -0.05697 D49 -0.04517 D50 -0.02333 D51 -0.04095 D52 -0.02915 D53 -0.02632 D54 -0.04394 D55 -0.03214 D56 0.16806 D57 0.15980 D58 0.16543 D59 0.04356 D60 0.02107 D61 0.01054 D62 -0.07020 D63 -0.05060 D64 -0.01560 D65 -0.07714 D66 -0.05753 D67 -0.02253 D68 -0.05532 D69 -0.03571 D70 -0.00071 D71 -0.02617 D72 -0.03735 D73 -0.04671 D74 0.11468 D75 0.13256 D76 0.13608 D77 0.09224 D78 0.10312 D79 0.06261 D80 0.08358 D81 0.14543 D82 0.18440 D83 -0.27305 D84 -0.22140 D85 -0.31511 D86 0.30794 D87 0.35455 D88 0.37250 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.39849 0.59546 0.00606 Cosine: 0.970 > 0.500 Length: 0.749 GDIIS step was calculated using 3 of the last 12 vectors. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.04775405 RMS(Int)= 0.00095256 Iteration 2 RMS(Cart)= 0.00165538 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87009 -0.00041 -0.00059 0.00301 0.00241 2.87251 R2 2.07015 0.00002 0.00009 -0.00062 -0.00053 2.06962 R3 2.06553 -0.00001 -0.00007 0.00039 0.00032 2.06585 R4 2.06745 0.00003 0.00011 -0.00045 -0.00035 2.06710 R5 2.32745 0.00035 0.00012 -0.00044 -0.00032 2.32713 R6 2.58023 -0.00004 -0.00029 0.00150 0.00122 2.58145 R7 2.76880 0.00008 -0.00039 0.00218 0.00180 2.77059 R8 1.91302 -0.00003 -0.00016 0.00075 0.00060 1.91362 R9 2.91765 0.00019 0.00009 -0.00115 -0.00106 2.91659 R10 2.89664 0.00004 -0.00035 0.00199 0.00164 2.89828 R11 2.06999 -0.00003 -0.00011 -0.00033 -0.00043 2.06956 R12 2.91834 -0.00001 -0.00000 -0.00156 -0.00156 2.91677 R13 2.64866 0.00017 0.00035 -0.00084 -0.00049 2.64817 R14 2.08396 0.00003 -0.00007 0.00060 0.00053 2.08450 R15 2.91990 0.00009 0.00027 -0.00079 -0.00052 2.91937 R16 2.68338 -0.00011 -0.00005 0.00035 0.00030 2.68368 R17 2.08122 0.00002 0.00002 -0.00062 -0.00060 2.08062 R18 2.69720 -0.00005 0.00009 -0.00003 0.00006 2.69725 R19 2.89377 -0.00011 -0.00040 -0.00101 -0.00140 2.89237 R20 2.07194 -0.00003 -0.00000 0.00017 0.00017 2.07211 R21 2.67452 0.00012 0.00000 0.00022 0.00022 2.67474 R22 2.64027 0.00015 -0.00026 0.00105 0.00079 2.64106 R23 2.09016 -0.00008 0.00032 -0.00047 -0.00015 2.09001 R24 1.83630 0.00003 0.00004 -0.00020 -0.00017 1.83613 R25 2.72898 -0.00040 -0.00059 0.00315 0.00257 2.73155 R26 2.06428 0.00000 0.00006 0.00065 0.00070 2.06498 R27 2.06992 0.00009 0.00025 -0.00103 -0.00078 2.06914 R28 3.01175 0.00050 0.00098 -0.00407 -0.00309 3.00866 R29 2.78437 -0.00023 -0.00014 0.00166 0.00152 2.78589 R30 3.06043 -0.00026 -0.00092 0.00474 0.00382 3.06425 R31 3.07572 -0.00028 -0.00026 0.00209 0.00183 3.07755 R32 1.83656 -0.00050 -0.00059 0.00449 0.00390 1.84045 R33 1.83774 -0.00048 -0.00047 0.00319 0.00271 1.84046 R34 1.83129 0.00000 0.00004 -0.00011 -0.00008 1.83121 R35 1.85204 0.00016 -0.00014 0.00071 0.00056 1.85260 A1 1.89904 0.00005 0.00040 -0.00250 -0.00210 1.89694 A2 1.89917 -0.00004 -0.00017 0.00063 0.00046 1.89963 A3 1.97968 0.00001 -0.00006 0.00094 0.00088 1.98056 A4 1.87632 -0.00001 0.00004 -0.00053 -0.00049 1.87583 A5 1.89952 -0.00000 -0.00017 0.00112 0.00095 1.90047 A6 1.90738 -0.00000 -0.00003 0.00024 0.00021 1.90759 A7 2.11727 -0.00006 0.00038 -0.00188 -0.00150 2.11578 A8 2.02407 0.00004 0.00003 0.00089 0.00092 2.02499 A9 2.14184 0.00002 -0.00041 0.00099 0.00058 2.14242 A10 2.11500 0.00019 -0.00028 0.00001 -0.00027 2.11474 A11 2.03351 -0.00013 0.00056 -0.00109 -0.00053 2.03298 A12 2.01197 -0.00003 0.00174 -0.00339 -0.00165 2.01033 A13 1.98535 0.00001 -0.00047 -0.00082 -0.00129 1.98407 A14 1.90250 -0.00003 0.00096 -0.00201 -0.00105 1.90146 A15 1.90838 0.00003 -0.00041 0.00074 0.00032 1.90870 A16 1.88161 -0.00001 0.00042 -0.00000 0.00041 1.88203 A17 1.89967 0.00003 -0.00023 0.00149 0.00126 1.90094 A18 1.88367 -0.00004 -0.00026 0.00067 0.00041 1.88408 A19 1.88360 -0.00000 0.00012 0.00076 0.00088 1.88448 A20 2.00457 0.00013 -0.00064 0.00169 0.00105 2.00561 A21 1.88355 -0.00006 0.00024 -0.00205 -0.00181 1.88174 A22 1.93725 -0.00006 0.00104 -0.00276 -0.00172 1.93554 A23 1.87874 0.00002 0.00016 -0.00041 -0.00025 1.87849 A24 1.87173 -0.00003 -0.00089 0.00265 0.00176 1.87349 A25 1.93753 0.00000 -0.00031 0.00159 0.00128 1.93880 A26 1.86247 0.00004 0.00010 0.00051 0.00060 1.86307 A27 1.88194 0.00001 0.00052 -0.00156 -0.00103 1.88091 A28 1.93264 -0.00006 -0.00004 -0.00068 -0.00072 1.93192 A29 1.91627 -0.00000 -0.00014 0.00004 -0.00010 1.91617 A30 1.93188 0.00001 -0.00011 0.00010 -0.00001 1.93187 A31 1.94291 0.00004 -0.00008 0.00010 0.00002 1.94294 A32 1.96831 0.00000 0.00058 0.00096 0.00154 1.96984 A33 1.90037 -0.00009 -0.00042 -0.00033 -0.00074 1.89963 A34 1.96318 0.00002 0.00043 -0.00380 -0.00336 1.95982 A35 1.81193 -0.00002 -0.00033 0.00242 0.00209 1.81402 A36 1.86776 0.00005 -0.00032 0.00090 0.00058 1.86834 A37 2.02608 -0.00005 -0.00017 -0.00075 -0.00093 2.02515 A38 1.93718 -0.00001 -0.00043 0.00202 0.00159 1.93877 A39 1.89295 0.00007 0.00040 -0.00134 -0.00094 1.89202 A40 1.91664 0.00001 -0.00012 -0.00082 -0.00094 1.91570 A41 1.88444 -0.00003 0.00014 0.00036 0.00050 1.88495 A42 1.91091 -0.00000 -0.00021 0.00007 -0.00014 1.91077 A43 1.92143 -0.00003 0.00022 -0.00029 -0.00007 1.92136 A44 1.86869 0.00003 -0.00003 0.00070 0.00067 1.86936 A45 1.87972 -0.00041 -0.00128 -0.00000 -0.00128 1.87844 A46 1.95906 0.00016 0.00073 -0.00370 -0.00297 1.95609 A47 1.92235 -0.00003 -0.00054 0.00564 0.00510 1.92745 A48 1.91507 0.00013 -0.00071 0.00422 0.00351 1.91858 A49 1.89454 0.00022 0.00195 -0.00750 -0.00555 1.88899 A50 1.89223 -0.00006 -0.00009 0.00116 0.00107 1.89329 A51 2.13790 -0.00051 -0.00133 0.00843 0.00710 2.14501 A52 1.99351 0.00009 -0.00024 0.00160 0.00137 1.99488 A53 1.75690 -0.00020 -0.00023 0.00265 0.00243 1.75932 A54 1.85845 0.00020 0.00007 0.00184 0.00192 1.86037 A55 2.06576 0.00016 0.00061 -0.00118 -0.00058 2.06518 A56 1.99354 -0.00028 -0.00076 -0.00143 -0.00220 1.99134 A57 1.76405 0.00005 0.00066 -0.00330 -0.00264 1.76141 A58 1.94836 -0.00018 0.00012 -0.00010 0.00002 1.94838 A59 1.90861 -0.00008 -0.00066 -0.00168 -0.00233 1.90628 A60 1.89556 0.00000 0.00025 -0.00062 -0.00037 1.89519 A61 1.89270 0.00011 0.00018 0.00027 0.00045 1.89315 D1 1.21359 -0.00001 0.00323 -0.01183 -0.00860 1.20499 D2 -1.92596 -0.00002 0.00351 -0.01437 -0.01087 -1.93682 D3 -0.82591 -0.00000 0.00305 -0.01016 -0.00711 -0.83302 D4 2.31773 -0.00001 0.00333 -0.01271 -0.00938 2.30835 D5 -2.95282 0.00003 0.00326 -0.01156 -0.00830 -2.96113 D6 0.19082 0.00002 0.00354 -0.01411 -0.01057 0.18025 D7 2.86909 0.00006 0.00253 -0.00748 -0.00495 2.86415 D8 0.26374 0.00001 -0.00209 0.00254 0.00044 0.26418 D9 -0.27042 0.00006 0.00281 -0.01006 -0.00725 -0.27767 D10 -2.87577 0.00000 -0.00181 -0.00005 -0.00186 -2.87763 D11 1.42851 0.00006 0.00211 0.00351 0.00562 1.43413 D12 -2.75452 0.00004 0.00302 0.00154 0.00456 -2.74997 D13 -0.69905 -0.00001 0.00303 0.00160 0.00463 -0.69442 D14 -2.24315 0.00008 0.00635 -0.00574 0.00061 -2.24254 D15 -0.14300 0.00006 0.00726 -0.00772 -0.00045 -0.14345 D16 1.91247 0.00001 0.00727 -0.00765 -0.00038 1.91209 D17 -3.13568 -0.00007 0.00098 -0.00619 -0.00521 -3.14089 D18 -0.96466 -0.00007 0.00198 -0.00801 -0.00603 -0.97069 D19 1.12179 -0.00006 0.00061 -0.00503 -0.00443 1.11736 D20 1.03563 -0.00004 -0.00024 -0.00312 -0.00335 1.03227 D21 -3.07654 -0.00003 0.00076 -0.00494 -0.00418 -3.08071 D22 -0.99008 -0.00003 -0.00061 -0.00196 -0.00257 -0.99265 D23 -1.00330 0.00000 -0.00004 -0.00470 -0.00474 -1.00804 D24 1.16772 0.00001 0.00096 -0.00652 -0.00556 1.16216 D25 -3.02901 0.00001 -0.00041 -0.00354 -0.00396 -3.03297 D26 3.06937 -0.00001 -0.00029 0.00481 0.00453 3.07389 D27 1.00194 -0.00000 -0.00046 0.00402 0.00355 1.00550 D28 -1.09845 -0.00001 -0.00091 0.00568 0.00477 -1.09368 D29 -1.05094 -0.00001 -0.00001 0.00257 0.00256 -1.04838 D30 -3.11837 -0.00001 -0.00018 0.00177 0.00159 -3.11678 D31 1.06443 -0.00002 -0.00063 0.00343 0.00280 1.06723 D32 0.99837 -0.00000 -0.00019 0.00467 0.00449 1.00286 D33 -1.06905 -0.00000 -0.00036 0.00388 0.00352 -1.06554 D34 3.11374 -0.00001 -0.00081 0.00554 0.00473 3.11847 D35 -0.97277 0.00006 0.00041 0.00058 0.00099 -0.97178 D36 1.13468 0.00002 0.00025 0.00099 0.00123 1.13591 D37 -3.07247 0.00006 0.00044 0.00057 0.00101 -3.07146 D38 3.09952 -0.00005 0.00043 -0.00022 0.00021 3.09974 D39 -1.07622 -0.00010 0.00026 0.00019 0.00045 -1.07576 D40 0.99982 -0.00006 0.00046 -0.00023 0.00023 1.00005 D41 1.05608 0.00000 0.00084 -0.00165 -0.00081 1.05528 D42 -3.11965 -0.00004 0.00067 -0.00124 -0.00057 -3.12022 D43 -1.04362 -0.00000 0.00086 -0.00166 -0.00079 -1.04441 D44 -0.23877 -0.00007 -0.00876 0.02263 0.01387 -0.22490 D45 1.90368 -0.00003 -0.00826 0.02272 0.01446 1.91814 D46 -2.33178 -0.00005 -0.00803 0.02228 0.01425 -2.31753 D47 0.89041 0.00004 0.00041 0.00014 0.00054 0.89095 D48 -1.33528 -0.00002 -0.00059 0.00442 0.00383 -1.33145 D49 2.87756 -0.00002 -0.00027 0.00292 0.00265 2.88021 D50 -1.17507 0.00002 0.00051 -0.00107 -0.00056 -1.17563 D51 2.88243 -0.00004 -0.00049 0.00321 0.00273 2.88515 D52 0.81208 -0.00004 -0.00017 0.00171 0.00154 0.81362 D53 2.96962 0.00005 0.00077 -0.00078 -0.00000 2.96962 D54 0.74393 -0.00001 -0.00022 0.00351 0.00329 0.74722 D55 -1.32642 -0.00001 0.00009 0.00201 0.00210 -1.32432 D56 2.99297 0.00002 0.00264 -0.00896 -0.00631 2.98666 D57 -1.17964 0.00002 0.00230 -0.00711 -0.00480 -1.18445 D58 0.94974 -0.00002 0.00202 -0.00745 -0.00543 0.94431 D59 -0.92051 -0.00007 -0.00112 0.00135 0.00023 -0.92029 D60 1.30795 -0.00002 -0.00004 -0.00036 -0.00040 1.30755 D61 -2.96228 0.00003 -0.00041 0.00032 -0.00009 -2.96237 D62 -3.06765 0.00008 0.00122 0.00070 0.00192 -3.06574 D63 1.10570 0.00009 0.00251 -0.00227 0.00024 1.10594 D64 -1.00446 0.00008 0.00251 -0.00518 -0.00267 -1.00713 D65 1.00058 0.00001 0.00048 0.00293 0.00341 1.00399 D66 -1.10926 0.00003 0.00177 -0.00003 0.00173 -1.10752 D67 3.06377 0.00002 0.00177 -0.00294 -0.00117 3.06260 D68 -0.97838 0.00000 0.00084 0.00145 0.00229 -0.97608 D69 -3.08821 0.00001 0.00213 -0.00151 0.00061 -3.08759 D70 1.08482 0.00000 0.00213 -0.00442 -0.00229 1.08252 D71 1.01542 0.00008 0.00068 -0.00195 -0.00127 1.01414 D72 3.08798 0.00014 0.00101 -0.00219 -0.00118 3.08680 D73 -1.10332 0.00008 0.00124 -0.00228 -0.00104 -1.10436 D74 3.05925 -0.00001 -0.00571 0.01416 0.00845 3.06769 D75 0.95871 -0.00002 -0.00551 0.01229 0.00678 0.96549 D76 -1.12653 0.00002 -0.00547 0.01216 0.00668 -1.11985 D77 -2.70453 0.00013 -0.02798 0.08107 0.05309 -2.65144 D78 -0.56734 0.00015 -0.02832 0.07909 0.05078 -0.51656 D79 1.49765 0.00029 -0.02769 0.07850 0.05081 1.54845 D80 -3.10245 0.00016 -0.00057 0.03556 0.03499 -3.06746 D81 0.94794 0.00005 -0.00103 0.03418 0.03316 0.98110 D82 -0.88537 0.00001 -0.00168 0.03628 0.03460 -0.85077 D83 -3.09142 -0.00001 -0.00286 0.02287 0.02001 -3.07141 D84 1.00713 -0.00007 -0.00275 0.01942 0.01667 1.02380 D85 -1.18325 0.00016 -0.00267 0.02465 0.02198 -1.16127 D86 -1.84889 -0.00008 0.00034 -0.01568 -0.01533 -1.86423 D87 0.36817 -0.00000 -0.00045 -0.01315 -0.01360 0.35457 D88 2.60615 0.00006 0.00033 -0.01788 -0.01754 2.58860 Item Value Threshold Converged? Maximum Force 0.000510 0.002500 YES RMS Force 0.000124 0.001667 YES Maximum Displacement 0.246956 0.010000 NO RMS Displacement 0.048487 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520065 0.000000 3 O 2.401646 1.231465 0.000000 4 N 2.449232 1.366045 2.280955 0.000000 5 C 3.811755 2.467505 2.817292 1.466135 0.000000 6 C 4.697497 3.273278 3.274235 2.519749 1.543392 7 C 6.085665 4.613928 4.457051 3.834726 2.496906 8 C 6.704826 5.349804 5.470497 4.282214 2.912021 9 O 6.061377 4.845206 5.167610 3.696780 2.432579 10 C 4.789195 3.706675 4.278772 2.441699 1.533702 11 O 4.668657 3.892264 4.621164 2.778243 2.378867 12 C 7.352170 6.111768 6.386788 4.925615 3.803781 13 O 8.246260 7.102994 7.494390 5.827404 4.746929 14 P 8.909006 7.944515 8.505916 6.607466 5.780660 15 O 10.047343 9.125897 9.713713 7.773935 6.926752 16 O 7.745470 6.970774 7.707981 5.619315 5.104017 17 O 9.512303 8.528945 9.021694 7.256485 6.487744 18 O 6.210931 4.704409 4.280148 4.209170 2.867400 19 O 4.566947 3.159217 2.743585 2.983760 2.483549 20 H 1.095194 2.139350 2.774985 3.097932 4.309282 21 H 1.093200 2.139852 2.649771 3.224663 4.546226 22 H 1.093862 2.198178 3.305221 2.572778 4.025881 23 H 2.543588 2.031055 3.142608 1.012643 2.106774 24 H 4.024445 2.647596 2.672365 2.100839 1.095163 25 H 4.954308 3.709449 3.948406 2.787421 2.154200 26 H 6.818116 5.355679 5.109121 4.650909 3.446008 27 H 7.613754 6.229410 6.241568 5.231405 3.803829 28 H 5.013648 4.073951 4.786808 2.713389 2.173124 29 H 5.545110 4.840652 5.588699 3.680819 3.220905 30 H 6.745445 5.618920 6.030574 4.398478 3.538187 31 H 8.068757 6.772654 6.912136 5.684846 4.548802 32 H 8.217212 7.576174 8.389150 6.244652 5.892016 33 H 10.469003 9.460927 9.919924 8.188840 7.360782 34 H 7.171476 5.668068 5.208735 5.154268 3.773998 35 H 3.932115 2.509542 1.846729 2.690705 2.421938 6 7 8 9 10 6 C 0.000000 7 C 1.543491 0.000000 8 C 2.546495 1.544865 0.000000 9 O 2.879959 2.455076 1.427324 0.000000 10 C 2.486777 2.878398 2.411214 1.415411 0.000000 11 O 3.715301 4.138986 3.596539 2.275779 1.397588 12 C 3.219030 2.562556 1.530574 2.457052 3.098009 13 O 4.494812 3.798968 2.402483 2.826039 3.647397 14 P 5.597929 5.180232 3.879328 4.086515 4.567703 15 O 6.895355 6.359940 4.927658 4.965347 5.580423 16 O 5.145321 5.182476 4.063747 3.926910 3.883409 17 O 5.952993 5.574959 4.571956 5.149894 5.538117 18 O 2.379563 1.420142 2.440032 2.958943 3.481856 19 O 1.401351 2.426776 3.783911 4.207281 3.772116 20 H 5.369875 6.632510 7.207089 6.432442 5.228065 21 H 5.164694 6.611331 7.392020 6.899796 5.653368 22 H 4.973654 6.384125 6.802198 6.076921 4.706354 23 H 3.283976 4.504496 4.651607 3.853358 2.459389 24 H 2.162713 2.691644 3.207456 2.648698 2.141710 25 H 1.103067 2.151838 2.758615 3.178203 2.661546 26 H 2.152160 1.101015 2.179571 3.390068 3.844221 27 H 3.473017 2.164031 1.096512 1.998359 3.280531 28 H 2.726144 3.273677 2.709334 2.066546 1.105985 29 H 4.400831 4.624474 3.769362 2.397811 1.922552 30 H 2.969006 2.866802 2.189499 2.781679 2.895102 31 H 3.643407 2.798936 2.170667 3.394382 4.081650 32 H 5.950020 6.092780 5.026632 4.865981 4.703356 33 H 6.796337 6.281128 5.236682 5.866564 6.384752 34 H 3.230469 1.957828 2.665868 3.369389 4.176086 35 H 1.948163 2.995932 4.297926 4.462887 3.904874 11 12 13 14 15 11 O 0.000000 12 C 4.320400 0.000000 13 O 4.551059 1.445474 0.000000 14 P 5.299907 2.669135 1.592112 0.000000 15 O 6.067151 3.928651 2.576784 1.474230 0.000000 16 O 4.487652 3.008069 2.476259 1.621532 2.659187 17 O 6.486718 3.080480 2.582210 1.628569 2.604984 18 O 4.443802 3.788857 4.822475 6.312090 7.347263 19 O 4.851659 4.440003 5.795332 6.889109 8.225472 20 H 4.868358 8.000646 8.819302 9.542165 10.596397 21 H 5.680107 7.980882 8.977986 9.629731 10.837684 22 H 4.487645 7.276425 8.056705 8.538340 9.638047 23 H 2.425070 5.147546 5.850737 6.440355 7.523464 24 H 2.618026 4.410508 5.284661 6.472678 7.513545 25 H 3.960804 2.866333 4.163161 5.024396 6.413104 26 H 5.166685 2.688920 4.027075 5.345094 6.575148 27 H 4.263582 2.128161 2.573224 4.163415 4.974836 28 H 2.058675 2.807145 3.327558 3.935209 5.065643 29 H 0.971638 4.316579 4.231091 4.829349 5.410972 30 H 4.142725 1.092743 2.088093 2.766032 4.187563 31 H 5.358104 1.094943 2.068481 3.137493 4.353577 32 H 5.194207 3.914509 3.359137 2.177692 2.909374 33 H 7.303495 3.790214 3.124733 2.155258 2.616015 34 H 5.111749 3.970712 4.879543 6.438336 7.370957 35 H 4.757547 5.142965 6.420141 7.540501 8.827167 16 17 18 19 20 16 O 0.000000 17 O 2.506448 0.000000 18 O 6.366393 6.853055 0.000000 19 O 6.429620 7.066392 2.808331 0.000000 20 H 8.411227 10.272892 6.560543 5.264681 0.000000 21 H 8.464463 10.091390 6.748175 4.764181 1.764563 22 H 7.245135 9.156898 6.694563 5.066806 1.780912 23 H 5.286206 7.194319 4.967614 3.927618 3.127841 24 H 5.944057 7.276268 2.479506 2.799286 4.277688 25 H 4.452355 5.202397 3.323005 2.025371 5.767318 26 H 5.511821 5.430933 2.081778 2.644125 7.448108 27 H 4.689338 4.906919 2.590665 4.572516 8.031117 28 H 3.001597 4.785670 4.205043 4.024896 5.613120 29 H 4.071302 6.168599 5.004807 5.638770 5.731792 30 H 2.546637 3.009142 4.217064 4.173101 7.485904 31 H 3.753683 3.050561 4.016617 4.640972 8.762963 32 H 0.973925 2.732027 7.304490 7.182268 8.909319 33 H 3.311216 0.973928 7.504624 7.893470 11.215761 34 H 6.725520 6.955633 0.969034 3.639900 7.490518 35 H 6.994225 7.856526 2.997364 0.980356 4.514790 21 22 23 24 25 21 H 0.000000 22 H 1.783808 0.000000 23 H 3.451893 2.259203 0.000000 24 H 4.780888 4.438923 2.765716 0.000000 25 H 5.372880 5.028402 3.341821 3.055921 0.000000 26 H 7.220233 7.124903 5.351418 3.714517 2.448830 27 H 8.320068 7.763538 5.609171 3.856907 3.797263 28 H 5.806103 4.741651 2.546252 3.062324 2.428476 29 H 6.564923 5.257145 3.226718 3.481344 4.526615 30 H 7.328998 6.572826 4.543750 4.366351 2.292632 31 H 8.602003 8.057011 6.016711 5.108575 3.273012 32 H 8.905329 7.614694 5.818323 6.777524 5.174148 33 H 11.053583 10.121776 8.135292 8.098187 6.089932 34 H 7.708764 7.652453 5.874506 3.365767 4.064698 35 H 4.127950 4.591098 3.699736 2.470291 2.732760 26 27 28 29 30 26 H 0.000000 27 H 2.605051 0.000000 28 H 4.034181 3.691857 0.000000 29 H 5.607536 4.317879 2.314610 0.000000 30 H 3.020032 3.060134 2.270136 4.212453 0.000000 31 H 2.480190 2.476861 3.806806 5.397225 1.775220 32 H 6.379732 5.655981 3.753685 4.743109 3.368812 33 H 6.069352 5.407432 5.689343 6.927077 3.889731 34 H 2.298042 2.417230 4.876720 5.554636 4.602873 35 H 3.419499 5.044661 4.325919 5.634110 4.891111 31 32 33 34 35 31 H 0.000000 32 H 4.564388 0.000000 33 H 3.610369 3.437866 0.000000 34 H 4.036667 7.683281 7.504223 0.000000 35 H 5.455695 7.747959 8.701270 3.891036 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.895801 -2.254582 -0.594987 2 6 0 4.094294 -0.981042 -0.379856 3 8 0 4.645073 0.119303 -0.330959 4 7 0 2.743825 -1.138059 -0.246978 5 6 0 1.905512 -0.066516 0.299446 6 6 0 1.520548 1.009419 -0.737968 7 6 0 0.646539 2.064813 -0.027606 8 6 0 -0.581092 1.409450 0.643235 9 8 0 -0.196913 0.307179 1.464610 10 6 0 0.609111 -0.677783 0.845286 11 8 0 0.943267 -1.631786 1.810413 12 6 0 -1.675899 1.033432 -0.358097 13 8 0 -2.802852 0.529880 0.394105 14 15 0 -3.835187 -0.527430 -0.198516 15 8 0 -4.967017 -0.836185 0.694223 16 8 0 -2.831984 -1.731815 -0.613736 17 8 0 -4.276923 0.025701 -1.665197 18 8 0 1.471756 2.694137 0.941813 19 8 0 2.603133 1.614213 -1.390669 20 1 0 5.499122 -2.444724 0.299049 21 1 0 5.584962 -2.101241 -1.429631 22 1 0 4.274235 -3.131968 -0.795937 23 1 0 2.414264 -2.078160 -0.065188 24 1 0 2.428691 0.414700 1.132571 25 1 0 0.899036 0.526188 -1.510605 26 1 0 0.313859 2.790831 -0.785534 27 1 0 -1.022271 2.123446 1.348863 28 1 0 0.043811 -1.152522 0.021719 29 1 0 0.110563 -1.957204 2.190924 30 1 0 -1.337645 0.278676 -1.072249 31 1 0 -2.003564 1.916821 -0.915913 32 1 0 -3.305700 -2.455467 -1.061455 33 1 0 -5.187866 0.367027 -1.618144 34 1 0 0.994832 3.454799 1.306456 35 1 0 3.425507 1.378508 -0.911877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6448649 0.1679069 0.1531506 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1818.7418794203 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65561998 A.U. after 12 cycles Convg = 0.4665D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002455817 RMS 0.000374677 Step number 56 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.91D-01 RLast= 1.25D-01 DXMaxT set to 6.25D-02 Eigenvalues --- -1.11515 -0.24700 -0.00019 0.00000 0.00000 Eigenvalues --- 0.00115 0.00235 0.00322 0.00548 0.00698 Eigenvalues --- 0.00955 0.01111 0.01301 0.01431 0.01543 Eigenvalues --- 0.01834 0.02647 0.03030 0.03159 0.04046 Eigenvalues --- 0.04574 0.04663 0.04970 0.05096 0.05395 Eigenvalues --- 0.05469 0.05853 0.05936 0.06378 0.06537 Eigenvalues --- 0.06635 0.07095 0.07292 0.07414 0.07544 Eigenvalues --- 0.07873 0.09184 0.09670 0.10883 0.11734 Eigenvalues --- 0.13210 0.13409 0.14511 0.14767 0.14895 Eigenvalues --- 0.15684 0.15856 0.15910 0.16047 0.16131 Eigenvalues --- 0.16207 0.16318 0.16538 0.16970 0.17870 Eigenvalues --- 0.18970 0.19494 0.20271 0.20495 0.21887 Eigenvalues --- 0.23320 0.24121 0.25123 0.25655 0.26193 Eigenvalues --- 0.26708 0.27462 0.27598 0.29621 0.31164 Eigenvalues --- 0.34084 0.34175 0.34284 0.34317 0.34327 Eigenvalues --- 0.34458 0.34527 0.34650 0.34715 0.34863 Eigenvalues --- 0.37791 0.39009 0.40177 0.41382 0.41805 Eigenvalues --- 0.43415 0.45146 0.50961 0.50989 0.51340 Eigenvalues --- 0.53113 0.59747 0.62387 0.63390 0.71784 Eigenvalues --- 0.76760 0.92848 0.96698 1.001461000.00000 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 Eigenvalue 1 out of range, new value = 1.115146 Eigenvector: 1 R1 0.03324 R2 -0.02785 R3 0.01881 R4 -0.01270 R5 0.03142 R6 0.00217 R7 -0.07548 R8 -0.00769 R9 -0.00460 R10 0.04177 R11 -0.00696 R12 -0.04620 R13 0.00057 R14 -0.01214 R15 0.00236 R16 -0.04877 R17 -0.01578 R18 -0.00301 R19 0.00006 R20 0.01172 R21 0.11597 R22 0.00500 R23 -0.03998 R24 -0.01741 R25 -0.01079 R26 0.03240 R27 -0.01048 R28 0.69087 R29 0.11127 R30 -0.38669 R31 -0.34537 R32 0.21865 R33 0.12546 R34 -0.00541 R35 0.04058 A1 0.00908 A2 -0.00024 A3 0.00581 A4 -0.01074 A5 0.00744 A6 -0.01219 A7 -0.02373 A8 0.05564 A9 -0.03191 A10 -0.06771 A11 0.04513 A12 0.02439 A13 -0.03983 A14 0.04684 A15 0.00695 A16 -0.02156 A17 0.02318 A18 -0.01527 A19 0.00909 A20 0.00358 A21 -0.01278 A22 0.00165 A23 0.00642 A24 -0.00829 A25 0.05091 A26 -0.00162 A27 -0.01180 A28 -0.03132 A29 -0.01643 A30 0.01189 A31 -0.02199 A32 -0.00160 A33 -0.02330 A34 0.03257 A35 0.02033 A36 -0.00566 A37 -0.03346 A38 -0.01082 A39 -0.03883 A40 0.00258 A41 0.03166 A42 0.02092 A43 -0.00579 A44 -0.06173 A45 0.00021 A46 0.01048 A47 -0.04202 A48 0.05629 A49 -0.02056 A50 -0.00487 A51 -0.16301 A52 0.11050 A53 0.01592 A54 -0.05226 A55 -0.02828 A56 -0.01892 A57 -0.04263 A58 0.01187 A59 0.01353 A60 -0.00636 A61 0.02517 D1 0.00223 D2 -0.00756 D3 0.01014 D4 0.00035 D5 0.02202 D6 0.01223 D7 0.02495 D8 0.01223 D9 0.01499 D10 0.00227 D11 -0.01568 D12 -0.03598 D13 -0.02332 D14 0.00338 D15 -0.01691 D16 -0.00426 D17 0.00728 D18 0.01912 D19 0.00169 D20 -0.01138 D21 0.00046 D22 -0.01697 D23 0.00612 D24 0.01796 D25 0.00053 D26 0.00899 D27 0.00071 D28 0.02991 D29 -0.02441 D30 -0.03270 D31 -0.00350 D32 -0.01672 D33 -0.02500 D34 0.00420 D35 0.00294 D36 -0.00673 D37 0.00020 D38 -0.00930 D39 -0.01896 D40 -0.01203 D41 -0.00403 D42 -0.01369 D43 -0.00676 D44 -0.00640 D45 0.00976 D46 0.01349 D47 0.00700 D48 -0.01764 D49 0.00598 D50 -0.00333 D51 -0.02798 D52 -0.00435 D53 0.01370 D54 -0.01094 D55 0.01268 D56 -0.02004 D57 0.02272 D58 -0.01133 D59 -0.01033 D60 -0.00414 D61 0.01607 D62 0.07626 D63 -0.00021 D64 0.02821 D65 0.08045 D66 0.00398 D67 0.03240 D68 0.04274 D69 -0.03373 D70 -0.00531 D71 0.04920 D72 0.01511 D73 0.03902 D74 -0.00714 D75 0.00979 D76 -0.03133 D77 -0.02662 D78 0.02042 D79 0.03448 D80 0.01258 D81 -0.02941 D82 0.02538 D83 0.07029 D84 -0.06778 D85 0.00802 D86 -0.07844 D87 0.01137 D88 -0.06574 Eigenvalue 2 out of range, new value = 0.247002 Eigenvector: 1 R1 0.32426 R2 -0.02994 R3 0.01049 R4 -0.02093 R5 -0.13697 R6 0.10802 R7 -0.03657 R8 0.03162 R9 -0.07866 R10 0.02237 R11 0.00069 R12 -0.01686 R13 -0.06165 R14 -0.01014 R15 -0.03306 R16 0.03422 R17 -0.03218 R18 0.01203 R19 -0.02092 R20 0.02440 R21 -0.00198 R22 -0.07109 R23 0.04755 R24 -0.02565 R25 0.20974 R26 0.01455 R27 -0.03776 R28 -0.05015 R29 0.13529 R30 0.03412 R31 -0.00714 R32 0.35859 R33 0.29749 R34 -0.00544 R35 -0.04115 A1 -0.03774 A2 0.01405 A3 -0.04188 A4 0.02298 A5 0.03075 A6 0.01493 A7 0.03194 A8 -0.07708 A9 0.04514 A10 -0.06469 A11 0.06040 A12 0.00447 A13 -0.00207 A14 0.01550 A15 -0.01882 A16 -0.01433 A17 0.00483 A18 0.01617 A19 0.01647 A20 -0.03333 A21 -0.00928 A22 0.00713 A23 -0.00565 A24 0.02526 A25 0.01980 A26 -0.04627 A27 -0.01603 A28 0.04923 A29 0.00303 A30 -0.01260 A31 0.00470 A32 -0.00683 A33 0.06274 A34 -0.05730 A35 0.03458 A36 -0.03108 A37 0.01053 A38 0.00859 A39 -0.08770 A40 -0.01176 A41 0.04241 A42 0.01139 A43 0.03768 A44 -0.00875 A45 0.15305 A46 -0.13463 A47 0.10193 A48 -0.02275 A49 -0.12472 A50 0.02560 A51 0.33605 A52 -0.13228 A53 0.20837 A54 -0.01928 A55 -0.06004 A56 0.20563 A57 -0.20922 A58 0.08564 A59 0.06119 A60 -0.02800 A61 -0.00244 D1 0.00901 D2 0.01518 D3 -0.00525 D4 0.00092 D5 -0.00639 D6 -0.00022 D7 0.00269 D8 -0.00087 D9 0.00896 D10 0.00540 D11 -0.01469 D12 -0.02330 D13 -0.00564 D14 0.00540 D15 -0.00321 D16 0.01445 D17 0.02161 D18 0.02020 D19 0.02453 D20 0.01341 D21 0.01200 D22 0.01634 D23 -0.00048 D24 -0.00189 D25 0.00245 D26 -0.00134 D27 -0.00392 D28 0.01071 D29 -0.00332 D30 -0.00590 D31 0.00873 D32 0.00332 D33 0.00074 D34 0.01537 D35 -0.00431 D36 0.03810 D37 -0.00967 D38 0.02139 D39 0.06380 D40 0.01603 D41 -0.00963 D42 0.03277 D43 -0.01499 D44 0.00127 D45 0.00384 D46 0.01588 D47 -0.05675 D48 0.02259 D49 0.02380 D50 -0.04330 D51 0.03604 D52 0.03725 D53 -0.06231 D54 0.01703 D55 0.01824 D56 -0.02071 D57 0.00305 D58 0.03182 D59 0.07102 D60 0.01928 D61 -0.02445 D62 -0.08795 D63 -0.07862 D64 -0.09094 D65 -0.04094 D66 -0.03161 D67 -0.04393 D68 -0.03493 D69 -0.02560 D70 -0.03792 D71 -0.04082 D72 -0.11657 D73 -0.03927 D74 0.03065 D75 0.04608 D76 -0.01519 D77 0.00243 D78 -0.07969 D79 -0.13526 D80 -0.12001 D81 -0.11684 D82 0.03950 D83 -0.01510 D84 0.02695 D85 -0.03533 D86 0.09975 D87 0.05820 D88 -0.04471 Eigenvalue 3 out of range, new value = 0.000189 Eigenvector: 1 R1 0.00652 R2 0.00114 R3 -0.00048 R4 0.00121 R5 -0.01511 R6 0.01349 R7 -0.02165 R8 0.00226 R9 -0.00208 R10 -0.00762 R11 0.00679 R12 0.01497 R13 0.00195 R14 -0.00621 R15 0.00287 R16 -0.00171 R17 0.00291 R18 0.00222 R19 0.01848 R20 0.00239 R21 0.01514 R22 -0.00888 R23 -0.00896 R24 -0.00279 R25 -0.00134 R26 -0.00114 R27 -0.01057 R28 -0.02167 R29 -0.00797 R30 -0.01298 R31 0.00690 R32 0.00120 R33 0.01111 R34 -0.00033 R35 -0.00587 A1 0.02878 A2 -0.00213 A3 -0.01539 A4 0.01081 A5 -0.01575 A6 -0.00472 A7 0.02130 A8 -0.01875 A9 -0.00255 A10 0.00340 A11 0.00078 A12 -0.01877 A13 0.00227 A14 -0.00041 A15 0.01187 A16 -0.00895 A17 -0.02480 A18 0.02101 A19 -0.00942 A20 -0.01010 A21 0.01488 A22 -0.01324 A23 0.00497 A24 0.01493 A25 0.01933 A26 -0.01596 A27 0.00434 A28 0.00631 A29 -0.00607 A30 -0.00807 A31 0.00190 A32 -0.02965 A33 0.01936 A34 0.01935 A35 0.00549 A36 -0.01370 A37 0.00910 A38 0.00401 A39 -0.02098 A40 0.00088 A41 0.00013 A42 0.02061 A43 -0.00521 A44 -0.01355 A45 0.07569 A46 -0.02142 A47 0.01126 A48 -0.01119 A49 -0.04266 A50 -0.01263 A51 -0.02700 A52 0.01061 A53 -0.02621 A54 -0.01749 A55 -0.02407 A56 0.08055 A57 -0.03914 A58 0.00894 A59 0.06324 A60 0.00068 A61 0.01788 D1 0.06125 D2 0.06401 D3 0.03364 D4 0.03640 D5 0.05157 D6 0.05433 D7 0.04376 D8 0.07850 D9 0.04657 D10 0.08131 D11 -0.08169 D12 -0.09188 D13 -0.05999 D14 -0.11046 D15 -0.12065 D16 -0.08876 D17 0.01324 D18 -0.01868 D19 0.00457 D20 0.01859 D21 -0.01333 D22 0.00993 D23 0.01186 D24 -0.02006 D25 0.00320 D26 -0.02320 D27 -0.01273 D28 0.00589 D29 -0.02629 D30 -0.01582 D31 0.00280 D32 -0.04910 D33 -0.03863 D34 -0.02001 D35 0.00646 D36 0.01533 D37 -0.00037 D38 0.03521 D39 0.04408 D40 0.02838 D41 0.02161 D42 0.03048 D43 0.01478 D44 0.09740 D45 0.06665 D46 0.07418 D47 -0.04270 D48 -0.04641 D49 -0.02384 D50 -0.03917 D51 -0.04288 D52 -0.02031 D53 -0.02910 D54 -0.03281 D55 -0.01024 D56 0.04744 D57 0.06465 D58 0.05575 D59 0.05177 D60 0.02895 D61 0.02502 D62 0.06149 D63 0.03829 D64 0.06109 D65 0.06731 D66 0.04412 D67 0.06691 D68 0.05879 D69 0.03559 D70 0.05839 D71 -0.00915 D72 -0.03231 D73 -0.02662 D74 0.18658 D75 0.19370 D76 0.17165 D77 0.04424 D78 0.05894 D79 0.01219 D80 0.37931 D81 0.42197 D82 0.47849 D83 -0.06156 D84 -0.03957 D85 -0.09771 D86 0.16253 D87 0.22002 D88 0.20978 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.12388 -0.12388 Cosine: 0.998 > 0.500 Length: 1.051 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.229 Iteration 1 RMS(Cart)= 0.01527291 RMS(Int)= 0.00006224 Iteration 2 RMS(Cart)= 0.00011659 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87251 -0.00107 0.00007 -0.00167 -0.00160 2.87091 R2 2.06962 0.00017 -0.00002 0.00015 0.00014 2.06976 R3 2.06585 -0.00011 0.00001 -0.00007 -0.00007 2.06578 R4 2.06710 0.00011 -0.00001 0.00017 0.00016 2.06726 R5 2.32713 0.00044 -0.00001 0.00069 0.00068 2.32781 R6 2.58145 -0.00075 0.00003 -0.00083 -0.00079 2.58066 R7 2.77059 -0.00045 0.00005 -0.00088 -0.00083 2.76976 R8 1.91362 -0.00027 0.00002 -0.00040 -0.00038 1.91324 R9 2.91659 0.00022 -0.00003 0.00084 0.00081 2.91740 R10 2.89828 -0.00029 0.00005 -0.00045 -0.00040 2.89787 R11 2.06956 0.00011 -0.00001 -0.00001 -0.00002 2.06954 R12 2.91677 0.00031 -0.00004 0.00039 0.00034 2.91712 R13 2.64817 0.00042 -0.00001 0.00064 0.00062 2.64879 R14 2.08450 -0.00002 0.00002 -0.00016 -0.00014 2.08435 R15 2.91937 0.00013 -0.00001 0.00029 0.00027 2.91964 R16 2.68368 -0.00019 0.00001 -0.00032 -0.00031 2.68337 R17 2.08062 0.00024 -0.00002 0.00030 0.00028 2.08090 R18 2.69725 -0.00003 0.00000 -0.00019 -0.00019 2.69707 R19 2.89237 0.00036 -0.00004 0.00029 0.00025 2.89261 R20 2.07211 -0.00012 0.00000 -0.00003 -0.00002 2.07209 R21 2.67474 0.00001 0.00001 0.00044 0.00045 2.67519 R22 2.64106 -0.00025 0.00002 0.00004 0.00006 2.64112 R23 2.09001 -0.00022 -0.00000 -0.00029 -0.00030 2.08971 R24 1.83613 0.00011 -0.00000 0.00016 0.00016 1.83629 R25 2.73155 -0.00112 0.00007 -0.00177 -0.00169 2.72986 R26 2.06498 -0.00021 0.00002 -0.00024 -0.00022 2.06477 R27 2.06914 0.00018 -0.00002 0.00040 0.00038 2.06952 R28 3.00866 0.00058 -0.00009 0.00218 0.00210 3.01075 R29 2.78589 -0.00122 0.00004 -0.00100 -0.00096 2.78493 R30 3.06425 -0.00123 0.00011 -0.00179 -0.00168 3.06257 R31 3.07755 -0.00056 0.00005 -0.00120 -0.00115 3.07640 R32 1.84045 -0.00246 0.00011 -0.00240 -0.00229 1.83816 R33 1.84046 -0.00182 0.00008 -0.00192 -0.00185 1.83861 R34 1.83121 0.00003 -0.00000 0.00008 0.00007 1.83128 R35 1.85260 -0.00005 0.00002 -0.00002 -0.00001 1.85260 A1 1.89694 0.00022 -0.00006 0.00067 0.00061 1.89756 A2 1.89963 -0.00016 0.00001 -0.00033 -0.00032 1.89931 A3 1.98056 -0.00004 0.00003 -0.00029 -0.00027 1.98030 A4 1.87583 0.00002 -0.00001 0.00017 0.00016 1.87599 A5 1.90047 -0.00007 0.00003 0.00000 0.00003 1.90050 A6 1.90759 0.00004 0.00001 -0.00020 -0.00019 1.90740 A7 2.11578 0.00040 -0.00004 0.00046 0.00042 2.11620 A8 2.02499 -0.00001 0.00003 -0.00015 -0.00012 2.02487 A9 2.14242 -0.00040 0.00002 -0.00032 -0.00030 2.14212 A10 2.11474 -0.00025 -0.00001 0.00046 0.00044 2.11518 A11 2.03298 0.00008 -0.00002 0.00106 0.00104 2.03402 A12 2.01033 0.00020 -0.00005 0.00183 0.00178 2.01210 A13 1.98407 -0.00003 -0.00004 0.00017 0.00014 1.98420 A14 1.90146 -0.00005 -0.00003 0.00087 0.00084 1.90229 A15 1.90870 0.00003 0.00001 -0.00028 -0.00027 1.90843 A16 1.88203 0.00011 0.00001 -0.00003 -0.00001 1.88201 A17 1.90094 -0.00009 0.00004 -0.00016 -0.00012 1.90081 A18 1.88408 0.00003 0.00001 -0.00062 -0.00061 1.88348 A19 1.88448 -0.00012 0.00002 0.00007 0.00009 1.88457 A20 2.00561 -0.00012 0.00003 -0.00029 -0.00026 2.00536 A21 1.88174 0.00010 -0.00005 0.00029 0.00024 1.88198 A22 1.93554 0.00016 -0.00005 0.00125 0.00120 1.93674 A23 1.87849 0.00006 -0.00001 0.00006 0.00005 1.87854 A24 1.87349 -0.00007 0.00005 -0.00139 -0.00134 1.87215 A25 1.93880 -0.00005 0.00004 -0.00018 -0.00014 1.93866 A26 1.86307 -0.00004 0.00002 -0.00015 -0.00013 1.86294 A27 1.88091 0.00014 -0.00003 0.00026 0.00023 1.88114 A28 1.93192 -0.00006 -0.00002 0.00045 0.00043 1.93235 A29 1.91617 0.00000 -0.00000 -0.00012 -0.00012 1.91605 A30 1.93187 0.00001 -0.00000 -0.00027 -0.00027 1.93159 A31 1.94294 -0.00013 0.00000 0.00054 0.00054 1.94347 A32 1.96984 -0.00005 0.00004 -0.00040 -0.00035 1.96949 A33 1.89963 -0.00000 -0.00002 0.00020 0.00018 1.89980 A34 1.95982 0.00035 -0.00010 0.00017 0.00007 1.95989 A35 1.81402 -0.00014 0.00006 -0.00033 -0.00027 1.81375 A36 1.86834 -0.00004 0.00002 -0.00019 -0.00017 1.86817 A37 2.02515 0.00018 -0.00003 0.00036 0.00033 2.02549 A38 1.93877 -0.00008 0.00005 -0.00085 -0.00081 1.93797 A39 1.89202 0.00021 -0.00003 0.00070 0.00068 1.89270 A40 1.91570 0.00005 -0.00003 0.00056 0.00053 1.91623 A41 1.88495 -0.00010 0.00001 -0.00036 -0.00034 1.88460 A42 1.91077 0.00002 -0.00000 -0.00009 -0.00009 1.91068 A43 1.92136 -0.00011 -0.00000 0.00003 0.00002 1.92139 A44 1.86936 -0.00018 0.00002 -0.00023 -0.00021 1.86915 A45 1.87844 -0.00021 -0.00004 -0.00093 -0.00097 1.87747 A46 1.95609 0.00059 -0.00008 0.00046 0.00038 1.95647 A47 1.92745 -0.00046 0.00014 -0.00095 -0.00080 1.92665 A48 1.91858 -0.00029 0.00010 0.00069 0.00079 1.91937 A49 1.88899 0.00050 -0.00016 0.00128 0.00113 1.89012 A50 1.89329 -0.00012 0.00003 -0.00050 -0.00047 1.89282 A51 2.14501 -0.00185 0.00020 -0.00285 -0.00265 2.14236 A52 1.99488 0.00015 0.00004 -0.00100 -0.00096 1.99392 A53 1.75932 -0.00091 0.00007 -0.00066 -0.00059 1.75873 A54 1.86037 0.00000 0.00005 0.00115 0.00120 1.86157 A55 2.06518 0.00035 -0.00002 0.00132 0.00130 2.06648 A56 1.99134 -0.00011 -0.00006 0.00029 0.00023 1.99156 A57 1.76141 0.00047 -0.00007 -0.00113 -0.00121 1.76021 A58 1.94838 -0.00066 0.00000 -0.00058 -0.00058 1.94780 A59 1.90628 -0.00004 -0.00007 0.00114 0.00108 1.90735 A60 1.89519 0.00005 -0.00001 0.00020 0.00019 1.89537 A61 1.89315 0.00010 0.00001 0.00024 0.00025 1.89340 D1 1.20499 0.00000 -0.00024 -0.00023 -0.00048 1.20451 D2 -1.93682 0.00002 -0.00031 0.00040 0.00009 -1.93673 D3 -0.83302 -0.00005 -0.00020 -0.00063 -0.00083 -0.83385 D4 2.30835 -0.00004 -0.00027 0.00000 -0.00026 2.30809 D5 -2.96113 0.00004 -0.00024 0.00006 -0.00017 -2.96130 D6 0.18025 0.00005 -0.00030 0.00069 0.00039 0.18064 D7 2.86415 0.00008 -0.00014 0.00506 0.00492 2.86907 D8 0.26418 -0.00005 0.00001 -0.00216 -0.00215 0.26203 D9 -0.27767 0.00009 -0.00021 0.00570 0.00549 -0.27218 D10 -2.87763 -0.00003 -0.00005 -0.00152 -0.00158 -2.87921 D11 1.43413 -0.00021 0.00016 -0.00138 -0.00122 1.43291 D12 -2.74997 -0.00012 0.00013 -0.00068 -0.00056 -2.75052 D13 -0.69442 -0.00010 0.00013 -0.00109 -0.00096 -0.69538 D14 -2.24254 -0.00012 0.00002 0.00554 0.00556 -2.23698 D15 -0.14345 -0.00004 -0.00001 0.00624 0.00622 -0.13723 D16 1.91209 -0.00001 -0.00001 0.00584 0.00583 1.91792 D17 -3.14089 0.00004 -0.00015 0.00200 0.00185 -3.13904 D18 -0.97069 0.00007 -0.00017 0.00349 0.00331 -0.96738 D19 1.11736 -0.00002 -0.00013 0.00174 0.00162 1.11898 D20 1.03227 0.00005 -0.00010 0.00081 0.00071 1.03299 D21 -3.08071 0.00008 -0.00012 0.00230 0.00218 -3.07853 D22 -0.99265 -0.00001 -0.00007 0.00055 0.00048 -0.99217 D23 -1.00804 -0.00000 -0.00013 0.00164 0.00150 -1.00654 D24 1.16216 0.00003 -0.00016 0.00313 0.00297 1.16513 D25 -3.03297 -0.00007 -0.00011 0.00138 0.00127 -3.03170 D26 3.07389 -0.00000 0.00013 -0.00180 -0.00167 3.07222 D27 1.00550 0.00003 0.00010 -0.00130 -0.00120 1.00430 D28 -1.09368 0.00001 0.00014 -0.00209 -0.00196 -1.09564 D29 -1.04838 0.00000 0.00007 -0.00107 -0.00100 -1.04938 D30 -3.11678 0.00004 0.00005 -0.00057 -0.00052 -3.11730 D31 1.06723 0.00001 0.00008 -0.00136 -0.00128 1.06595 D32 1.00286 -0.00003 0.00013 -0.00160 -0.00147 1.00138 D33 -1.06554 0.00001 0.00010 -0.00110 -0.00100 -1.06654 D34 3.11847 -0.00002 0.00013 -0.00189 -0.00176 3.11671 D35 -0.97178 -0.00001 0.00003 0.00099 0.00102 -0.97075 D36 1.13591 -0.00013 0.00004 0.00134 0.00138 1.13729 D37 -3.07146 -0.00007 0.00003 0.00108 0.00111 -3.07035 D38 3.09974 0.00012 0.00001 0.00045 0.00045 3.10019 D39 -1.07576 -0.00001 0.00001 0.00080 0.00081 -1.07495 D40 1.00005 0.00006 0.00001 0.00053 0.00054 1.00059 D41 1.05528 0.00008 -0.00002 0.00140 0.00138 1.05665 D42 -3.12022 -0.00005 -0.00002 0.00175 0.00173 -3.11849 D43 -1.04441 0.00001 -0.00002 0.00149 0.00146 -1.04295 D44 -0.22490 -0.00003 0.00039 -0.01134 -0.01095 -0.23585 D45 1.91814 -0.00016 0.00041 -0.01047 -0.01006 1.90808 D46 -2.31753 -0.00003 0.00040 -0.01054 -0.01013 -2.32766 D47 0.89095 0.00006 0.00002 -0.00144 -0.00142 0.88953 D48 -1.33145 -0.00027 0.00011 -0.00179 -0.00168 -1.33312 D49 2.88021 -0.00018 0.00008 -0.00143 -0.00136 2.87885 D50 -1.17563 0.00018 -0.00002 -0.00142 -0.00144 -1.17707 D51 2.88515 -0.00015 0.00008 -0.00177 -0.00169 2.88346 D52 0.81362 -0.00006 0.00004 -0.00142 -0.00138 0.81225 D53 2.96962 0.00020 -0.00000 -0.00130 -0.00130 2.96831 D54 0.74722 -0.00012 0.00009 -0.00165 -0.00156 0.74566 D55 -1.32432 -0.00004 0.00006 -0.00130 -0.00124 -1.32555 D56 2.98666 0.00010 -0.00018 0.00807 0.00789 2.99455 D57 -1.18445 -0.00001 -0.00014 0.00801 0.00788 -1.17657 D58 0.94431 -0.00004 -0.00015 0.00799 0.00783 0.95214 D59 -0.92029 -0.00011 0.00001 0.00038 0.00039 -0.91990 D60 1.30755 -0.00000 -0.00001 0.00042 0.00041 1.30796 D61 -2.96237 0.00003 -0.00000 0.00008 0.00008 -2.96229 D62 -3.06574 -0.00003 0.00005 -0.00355 -0.00350 -3.06923 D63 1.10594 0.00012 0.00001 -0.00407 -0.00406 1.10187 D64 -1.00713 0.00019 -0.00008 -0.00308 -0.00316 -1.01029 D65 1.00399 -0.00010 0.00010 -0.00409 -0.00400 0.99999 D66 -1.10752 0.00005 0.00005 -0.00461 -0.00456 -1.11209 D67 3.06260 0.00012 -0.00003 -0.00363 -0.00366 3.05894 D68 -0.97608 -0.00009 0.00007 -0.00367 -0.00360 -0.97969 D69 -3.08759 0.00006 0.00002 -0.00419 -0.00417 -3.09177 D70 1.08252 0.00013 -0.00007 -0.00320 -0.00327 1.07926 D71 1.01414 0.00008 -0.00004 0.00061 0.00058 1.01472 D72 3.08680 0.00023 -0.00003 0.00076 0.00072 3.08752 D73 -1.10436 0.00005 -0.00003 0.00052 0.00049 -1.10386 D74 3.06769 -0.00006 0.00024 -0.00286 -0.00263 3.06507 D75 0.96549 -0.00002 0.00019 -0.00204 -0.00185 0.96365 D76 -1.11985 0.00007 0.00019 -0.00173 -0.00154 -1.12139 D77 -2.65144 -0.00001 0.00151 0.02381 0.02532 -2.62612 D78 -0.51656 0.00040 0.00144 0.02421 0.02565 -0.49092 D79 1.54845 0.00039 0.00144 0.02475 0.02619 1.57464 D80 -3.06746 -0.00017 0.00099 -0.01009 -0.00909 -3.07655 D81 0.98110 -0.00004 0.00094 -0.01066 -0.00972 0.97138 D82 -0.85077 -0.00021 0.00098 -0.00952 -0.00853 -0.85930 D83 -3.07141 -0.00004 0.00057 0.00265 0.00322 -3.06819 D84 1.02380 0.00028 0.00047 0.00366 0.00413 1.02793 D85 -1.16127 -0.00016 0.00062 0.00338 0.00400 -1.15726 D86 -1.86423 -0.00024 -0.00043 0.01510 0.01466 -1.84956 D87 0.35457 -0.00013 -0.00039 0.01490 0.01452 0.36909 D88 2.58860 0.00058 -0.00050 0.01590 0.01540 2.60401 Item Value Threshold Converged? Maximum Force 0.002456 0.002500 YES RMS Force 0.000375 0.001667 YES Maximum Displacement 0.085660 0.010000 NO RMS Displacement 0.015297 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519219 0.000000 3 O 2.401467 1.231823 0.000000 4 N 2.448059 1.365625 2.280704 0.000000 5 C 3.810957 2.467064 2.816303 1.465696 0.000000 6 C 4.695070 3.272779 3.274540 2.519862 1.543823 7 C 6.083859 4.613145 4.455601 3.834893 2.497487 8 C 6.703857 5.349043 5.468423 4.282401 2.911797 9 O 6.061196 4.844239 5.164735 3.696469 2.431919 10 C 4.789536 3.706620 4.277583 2.441900 1.533489 11 O 4.671388 3.893189 4.620235 2.778832 2.379293 12 C 7.352566 6.112980 6.387442 4.927723 3.804549 13 O 8.242763 7.099938 7.490770 5.824966 4.743471 14 P 8.880393 7.919591 8.484319 6.582031 5.757791 15 O 10.014921 9.097987 9.689521 7.745734 6.902564 16 O 7.696813 6.924074 7.663749 5.572339 5.058205 17 O 9.482800 8.506910 9.006790 7.232849 6.470163 18 O 6.209349 4.702901 4.276342 4.208971 2.868550 19 O 4.561659 3.157136 2.744166 2.982399 2.483987 20 H 1.095267 2.139116 2.775185 3.097257 4.310441 21 H 1.093165 2.138850 2.649508 3.223284 4.544168 22 H 1.093947 2.197307 3.305021 2.571366 4.024712 23 H 2.543188 2.031152 3.142890 1.012442 2.107353 24 H 4.025119 2.647383 2.670035 2.100256 1.095153 25 H 4.952037 3.709890 3.950386 2.788568 2.154701 26 H 6.815992 5.355406 5.109150 4.651417 3.446792 27 H 7.612360 6.227831 6.238089 5.230928 3.803207 28 H 5.014621 4.075203 4.787559 2.715137 2.173212 29 H 5.549216 4.842239 5.587876 3.682289 3.221057 30 H 6.747213 5.621615 6.032691 4.402457 3.540145 31 H 8.070958 6.775972 6.915087 5.689020 4.551167 32 H 8.152517 7.516379 8.333983 6.184946 5.837463 33 H 10.439070 9.438340 9.904336 8.164632 7.342416 34 H 7.169481 5.666269 5.205563 5.152848 3.773158 35 H 3.933388 2.512769 1.850187 2.694187 2.423781 6 7 8 9 10 6 C 0.000000 7 C 1.543672 0.000000 8 C 2.546637 1.545008 0.000000 9 O 2.879841 2.455567 1.427226 0.000000 10 C 2.486940 2.879302 2.411582 1.415647 0.000000 11 O 3.715949 4.140204 3.596591 2.275713 1.397619 12 C 3.219881 2.562485 1.530704 2.457141 3.098761 13 O 4.492817 3.797740 2.401028 2.822483 3.643353 14 P 5.583620 5.173565 3.872014 4.067068 4.540551 15 O 6.881165 6.354423 4.921136 4.945268 5.551702 16 O 5.110834 5.155912 4.039410 3.888236 3.834155 17 O 5.945371 5.579101 4.574021 5.137893 5.514812 18 O 2.379467 1.419979 2.440381 2.960689 3.484060 19 O 1.401680 2.428194 3.785042 4.207861 3.772341 20 H 5.369968 6.633543 7.208278 6.434113 5.229797 21 H 5.160321 6.607156 7.389226 6.898164 5.652702 22 H 4.970076 6.381796 6.801240 6.077310 4.706853 23 H 3.283049 4.505022 4.652753 3.855250 2.461171 24 H 2.162992 2.691408 3.205631 2.646615 2.141064 25 H 1.102992 2.151979 2.759383 3.178478 2.661741 26 H 2.152601 1.101163 2.179720 3.390386 3.844785 27 H 3.473117 2.164279 1.096501 1.998059 3.280667 28 H 2.725970 3.273828 2.709429 2.066565 1.105828 29 H 4.400994 4.624594 3.768246 2.396692 1.922499 30 H 2.968698 2.865082 2.189796 2.784034 2.898353 31 H 3.646488 2.799527 2.170352 3.394107 4.083268 32 H 5.909219 6.063302 5.000759 4.823781 4.646511 33 H 6.786857 6.282870 5.235730 5.853108 6.360794 34 H 3.231042 1.957836 2.662784 3.366183 4.174466 35 H 1.948616 2.993146 4.296024 4.461703 3.906192 11 12 13 14 15 11 O 0.000000 12 C 4.320578 0.000000 13 O 4.545778 1.444578 0.000000 14 P 5.266893 2.667426 1.593221 0.000000 15 O 6.029620 3.926743 2.576512 1.473722 0.000000 16 O 4.432841 2.999512 2.475810 1.620640 2.659010 17 O 6.456557 3.083415 2.583761 1.627960 2.604236 18 O 4.446944 3.788763 4.821625 6.305509 7.342150 19 O 4.852456 4.441443 5.794404 6.877401 8.214002 20 H 4.872028 8.002663 8.816997 9.513260 10.563065 21 H 5.682208 7.979783 8.973495 9.602055 10.806542 22 H 4.491369 7.276377 8.053032 8.507257 9.602798 23 H 2.429090 5.149243 5.848153 6.410409 7.490259 24 H 2.618485 4.409717 5.279824 6.449986 7.489313 25 H 3.961226 2.868055 4.161936 5.010584 6.399317 26 H 5.167587 2.688074 4.026401 5.344669 6.576389 27 H 4.263226 2.128135 2.573296 4.163170 4.975958 28 H 2.058597 2.807857 3.323387 3.905553 5.035079 29 H 0.971721 4.315746 4.224663 4.794171 5.369659 30 H 4.146202 1.092628 2.087786 2.757419 4.179730 31 H 5.358854 1.095144 2.068675 3.148187 4.362614 32 H 5.128167 3.904565 3.357544 2.175616 2.909956 33 H 7.273099 3.786685 3.119866 2.154772 2.618648 34 H 5.110135 3.968073 4.875760 6.433265 7.367452 35 H 4.759980 5.143330 6.417721 7.526186 8.812126 16 17 18 19 20 16 O 0.000000 17 O 2.504043 0.000000 18 O 6.336818 6.859119 0.000000 19 O 6.397034 7.062554 2.809221 0.000000 20 H 8.360488 10.244147 6.562452 5.262686 0.000000 21 H 8.418229 10.062654 6.743624 4.756157 1.764697 22 H 7.196129 9.121362 6.693174 5.059874 1.781062 23 H 5.235220 7.162378 4.969430 3.924708 3.128369 24 H 5.897208 7.261500 2.480260 2.800812 4.280906 25 H 4.422486 5.191523 3.322839 2.024617 5.766996 26 H 5.493714 5.442986 2.081559 2.646230 7.448968 27 H 4.671598 4.918512 2.590816 4.573923 8.032013 28 H 2.951725 4.755614 4.206234 4.024454 5.614923 29 H 4.018121 6.135673 5.006678 5.639208 5.736575 30 H 2.535655 2.996614 4.216070 4.172158 7.489230 31 H 3.758427 3.072321 4.015833 4.645103 8.766672 32 H 0.972712 2.726617 7.271650 7.142633 8.841953 33 H 3.312128 0.972951 7.509560 7.888060 11.186912 34 H 6.697892 6.966557 0.969073 3.644038 7.491615 35 H 6.958902 7.850465 2.991422 0.980352 4.518155 21 22 23 24 25 21 H 0.000000 22 H 1.783729 0.000000 23 H 3.450897 2.258109 0.000000 24 H 4.780013 4.439731 2.767871 0.000000 25 H 5.369002 5.024411 3.340304 3.056177 0.000000 26 H 7.215576 7.121678 5.351279 3.714884 2.448705 27 H 8.316693 7.762522 5.610308 3.854364 3.798089 28 H 5.806354 4.742339 2.547783 3.061951 2.428420 29 H 6.568482 5.262878 3.231888 3.480809 4.526940 30 H 7.329053 6.574134 4.547072 4.367039 2.292699 31 H 8.602755 8.058590 6.019982 5.108794 3.277782 32 H 8.843649 7.547720 5.751675 6.722569 5.137335 33 H 11.024111 10.085798 8.103179 8.082864 6.076578 34 H 7.704590 7.650240 5.874428 3.363802 4.065145 35 H 4.126977 4.591788 3.702695 2.470726 2.734936 26 27 28 29 30 26 H 0.000000 27 H 2.605797 0.000000 28 H 4.033736 3.691862 0.000000 29 H 5.607242 4.316075 2.315025 0.000000 30 H 3.015865 3.060274 2.273900 4.215925 0.000000 31 H 2.480322 2.474996 3.808906 5.396437 1.774988 32 H 6.359930 5.638029 3.695528 4.679096 3.353590 33 H 6.078214 5.416479 5.658720 6.893574 3.872436 34 H 2.300519 2.413022 4.874761 5.550994 4.599773 35 H 3.417359 5.041377 4.328320 5.635963 4.891888 31 32 33 34 35 31 H 0.000000 32 H 4.569604 0.000000 33 H 3.622604 3.439802 0.000000 34 H 4.033839 7.654050 7.514213 0.000000 35 H 5.457684 7.705041 8.693732 3.887320 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.880223 -2.263974 -0.590612 2 6 0 4.083735 -0.988716 -0.373011 3 8 0 4.638433 0.109834 -0.319291 4 7 0 2.732899 -1.141042 -0.242735 5 6 0 1.896657 -0.066459 0.299698 6 6 0 1.518319 1.009998 -0.740249 7 6 0 0.647690 2.070551 -0.033032 8 6 0 -0.583414 1.421333 0.637750 9 8 0 -0.205496 0.318018 1.460457 10 6 0 0.596718 -0.671701 0.843232 11 8 0 0.923893 -1.626505 1.810002 12 6 0 -1.679293 1.049901 -0.364319 13 8 0 -2.806008 0.548124 0.387705 14 15 0 -3.820716 -0.531764 -0.197581 15 8 0 -4.950236 -0.846963 0.694995 16 8 0 -2.797598 -1.723647 -0.596479 17 8 0 -4.265510 -0.003416 -1.671779 18 8 0 1.474527 2.698701 0.935528 19 8 0 2.605204 1.607583 -1.393152 20 1 0 5.481643 -2.459733 0.303582 21 1 0 5.570928 -2.110558 -1.423919 22 1 0 4.255327 -3.138180 -0.795526 23 1 0 2.398479 -2.080215 -0.066223 24 1 0 2.419122 0.413938 1.133730 25 1 0 0.896248 0.528669 -1.513515 26 1 0 0.318591 2.796498 -0.792805 27 1 0 -1.021904 2.137853 1.342479 28 1 0 0.030431 -1.144136 0.019230 29 1 0 0.088612 -1.945844 2.190224 30 1 0 -1.343145 0.296229 -1.080434 31 1 0 -2.004098 1.935764 -0.920276 32 1 0 -3.257601 -2.456916 -1.040195 33 1 0 -5.176175 0.336549 -1.629992 34 1 0 0.997646 3.457915 1.303334 35 1 0 3.424840 1.376494 -0.907472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6435920 0.1688927 0.1538358 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1820.3903366855 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65566832 A.U. after 10 cycles Convg = 0.5086D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001260031 RMS 0.000227325 Step number 57 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.29D-01 RLast= 6.25D-02 DXMaxT set to 8.84D-02 Eigenvalues --- -0.02032 -0.00009 0.00000 0.00000 0.00115 Eigenvalues --- 0.00276 0.00349 0.00494 0.00641 0.00802 Eigenvalues --- 0.00994 0.01245 0.01446 0.01555 0.02113 Eigenvalues --- 0.02550 0.03000 0.03258 0.03854 0.04396 Eigenvalues --- 0.04617 0.04933 0.05013 0.05363 0.05542 Eigenvalues --- 0.05870 0.05961 0.06229 0.06413 0.06620 Eigenvalues --- 0.06964 0.07149 0.07292 0.07638 0.08222 Eigenvalues --- 0.09538 0.10131 0.10829 0.11624 0.12779 Eigenvalues --- 0.13333 0.13632 0.14580 0.14768 0.15290 Eigenvalues --- 0.15547 0.15920 0.16016 0.16079 0.16133 Eigenvalues --- 0.16314 0.16456 0.16712 0.17865 0.18459 Eigenvalues --- 0.19231 0.20197 0.20449 0.20950 0.22464 Eigenvalues --- 0.23955 0.24261 0.25053 0.25376 0.26137 Eigenvalues --- 0.26461 0.27137 0.27999 0.28401 0.33878 Eigenvalues --- 0.34184 0.34238 0.34289 0.34324 0.34346 Eigenvalues --- 0.34458 0.34635 0.34661 0.34746 0.36440 Eigenvalues --- 0.37947 0.39105 0.40206 0.41043 0.41869 Eigenvalues --- 0.43427 0.46467 0.50767 0.50986 0.51475 Eigenvalues --- 0.57623 0.60046 0.62351 0.66434 0.71554 Eigenvalues --- 0.76810 0.90468 0.96971 1.003541000.00000 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 Eigenvalue 1 out of range, new value = 0.020318 Eigenvector: 1 R1 0.08414 R2 -0.02095 R3 0.01198 R4 -0.00484 R5 -0.03077 R6 0.01489 R7 -0.08085 R8 0.00120 R9 -0.01992 R10 0.01498 R11 -0.00872 R12 -0.02306 R13 0.01481 R14 -0.00919 R15 0.01601 R16 -0.01805 R17 -0.01881 R18 0.01492 R19 -0.03417 R20 0.01711 R21 0.08058 R22 -0.04264 R23 -0.00556 R24 -0.01645 R25 0.01293 R26 0.01965 R27 -0.00613 R28 0.39530 R29 0.06398 R30 -0.24492 R31 -0.20680 R32 0.16780 R33 0.12483 R34 -0.00202 R35 0.00213 A1 0.05021 A2 -0.02215 A3 -0.01502 A4 0.00300 A5 0.00618 A6 -0.02094 A7 0.02541 A8 0.00449 A9 -0.02990 A10 -0.05742 A11 0.03635 A12 0.06393 A13 -0.05007 A14 0.05036 A15 0.02644 A16 -0.05243 A17 0.01636 A18 0.01114 A19 0.01880 A20 -0.00190 A21 -0.06175 A22 0.02295 A23 0.03000 A24 -0.00863 A25 0.07294 A26 0.00366 A27 0.02075 A28 -0.03394 A29 -0.02773 A30 -0.03297 A31 -0.04989 A32 0.04427 A33 -0.03699 A34 0.03977 A35 0.06560 A36 -0.06537 A37 -0.05984 A38 -0.02066 A39 -0.09572 A40 -0.01924 A41 0.06179 A42 0.07281 A43 0.00071 A44 -0.09963 A45 0.02065 A46 -0.03172 A47 -0.02573 A48 0.12439 A49 -0.06227 A50 -0.02526 A51 -0.10652 A52 0.02719 A53 0.06334 A54 -0.03227 A55 -0.02518 A56 0.07595 A57 -0.12751 A58 0.05114 A59 0.04435 A60 0.00690 A61 0.11236 D1 0.05172 D2 0.04036 D3 0.03260 D4 0.02124 D5 0.08552 D6 0.07416 D7 0.20413 D8 0.09702 D9 0.19257 D10 0.08547 D11 -0.00261 D12 -0.06646 D13 -0.00877 D14 0.09594 D15 0.03209 D16 0.08978 D17 -0.02393 D18 0.01959 D19 -0.03678 D20 -0.01873 D21 0.02479 D22 -0.03158 D23 -0.01199 D24 0.03153 D25 -0.02483 D26 -0.06095 D27 -0.06511 D28 0.00407 D29 -0.12420 D30 -0.12836 D31 -0.05917 D32 -0.12691 D33 -0.13107 D34 -0.06188 D35 0.05806 D36 0.06129 D37 0.03540 D38 0.03106 D39 0.03429 D40 0.00841 D41 0.01099 D42 0.01422 D43 -0.01167 D44 -0.05715 D45 -0.01510 D46 0.02844 D47 -0.04292 D48 -0.09153 D49 -0.01261 D50 -0.07224 D51 -0.12085 D52 -0.04193 D53 0.01073 D54 -0.03788 D55 0.04104 D56 -0.02919 D57 0.04212 D58 -0.03859 D59 -0.05251 D60 -0.00138 D61 -0.02229 D62 0.12303 D63 -0.02565 D64 0.04598 D65 0.12131 D66 -0.02737 D67 0.04427 D68 0.06041 D69 -0.08827 D70 -0.01664 D71 0.18424 D72 0.09367 D73 0.17324 D74 -0.09072 D75 -0.04685 D76 -0.17280 D77 -0.01013 D78 0.03931 D79 0.04309 D80 -0.01041 D81 -0.04084 D82 0.08295 D83 0.06117 D84 -0.00898 D85 0.00995 D86 -0.13014 D87 -0.06578 D88 -0.14365 Eigenvalue 2 out of range, new value = 0.000100 Eigenvector: 1 R1 -0.00463 R2 -0.00217 R3 0.00144 R4 0.00009 R5 0.00157 R6 0.01188 R7 -0.01609 R8 0.00142 R9 0.01240 R10 0.01530 R11 0.00310 R12 -0.00283 R13 0.00434 R14 -0.00209 R15 0.00592 R16 -0.00995 R17 0.00220 R18 -0.00123 R19 0.01331 R20 0.00145 R21 0.02321 R22 0.00884 R23 -0.01657 R24 -0.00103 R25 -0.01066 R26 0.00233 R27 -0.00667 R28 0.01382 R29 -0.00768 R30 -0.01836 R31 -0.00416 R32 -0.00110 R33 0.00182 R34 -0.00121 R35 0.00680 A1 0.02038 A2 -0.00326 A3 -0.01359 A4 0.00700 A5 -0.00492 A6 -0.00442 A7 0.00297 A8 -0.00874 A9 0.00576 A10 0.03650 A11 0.03627 A12 -0.00066 A13 -0.00796 A14 -0.00761 A15 0.01989 A16 -0.01271 A17 0.00236 A18 0.00629 A19 0.00705 A20 0.01084 A21 -0.00616 A22 -0.02712 A23 -0.00405 A24 0.01903 A25 0.02523 A26 -0.01968 A27 -0.00641 A28 0.00092 A29 0.00097 A30 -0.00149 A31 -0.00581 A32 -0.03296 A33 0.00363 A34 0.01772 A35 0.02215 A36 -0.00003 A37 -0.00324 A38 0.01445 A39 -0.00874 A40 -0.00901 A41 -0.00762 A42 0.02019 A43 -0.00970 A44 -0.00950 A45 0.04839 A46 -0.01466 A47 0.01716 A48 0.00518 A49 -0.04524 A50 -0.01194 A51 -0.05049 A52 0.01825 A53 -0.02085 A54 0.00792 A55 -0.01020 A56 0.03966 A57 -0.04537 A58 -0.00940 A59 0.04822 A60 -0.01076 A61 0.00490 D1 0.09435 D2 0.09357 D3 0.07653 D4 0.07574 D5 0.09366 D6 0.09288 D7 0.09132 D8 -0.05396 D9 0.09053 D10 -0.05476 D11 -0.12547 D12 -0.15227 D13 -0.13768 D14 0.02850 D15 0.00170 D16 0.01630 D17 -0.04636 D18 -0.06870 D19 -0.04206 D20 -0.02270 D21 -0.04504 D22 -0.01840 D23 -0.02446 D24 -0.04680 D25 -0.02016 D26 0.02487 D27 0.03109 D28 0.05363 D29 0.00240 D30 0.00863 D31 0.03117 D32 0.00176 D33 0.00798 D34 0.03052 D35 0.01510 D36 0.01849 D37 0.00292 D38 0.01496 D39 0.01835 D40 0.00278 D41 0.00942 D42 0.01281 D43 -0.00276 D44 0.15618 D45 0.15210 D46 0.14363 D47 -0.01818 D48 -0.01059 D49 0.00744 D50 -0.01032 D51 -0.00274 D52 0.01530 D53 -0.00971 D54 -0.00212 D55 0.01591 D56 0.08464 D57 0.10359 D58 0.10443 D59 0.01838 D60 -0.01654 D61 0.00437 D62 0.07868 D63 0.04910 D64 0.06230 D65 0.09912 D66 0.06955 D67 0.08274 D68 0.06359 D69 0.03402 D70 0.04721 D71 0.00729 D72 0.00034 D73 -0.00425 D74 0.16522 D75 0.15729 D76 0.14304 D77 0.03091 D78 0.04661 D79 0.00840 D80 0.30890 D81 0.32581 D82 0.38013 D83 -0.15522 D84 -0.15591 D85 -0.16475 D86 0.21515 D87 0.27357 D88 0.25181 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.13929 -1.13929 Cosine: 0.995 > 0.500 Length: 1.104 GDIIS step was calculated using 2 of the last 14 vectors. Maximum step size ( 0.088) exceeded in Quadratic search. -- Step size scaled by 0.204 Iteration 1 RMS(Cart)= 0.03038758 RMS(Int)= 0.00031767 Iteration 2 RMS(Cart)= 0.00057641 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87091 -0.00062 -0.00037 -0.00043 -0.00081 2.87010 R2 2.06976 0.00012 0.00003 0.00006 0.00009 2.06985 R3 2.06578 -0.00007 -0.00002 -0.00001 -0.00002 2.06576 R4 2.06726 0.00007 0.00004 0.00005 0.00009 2.06735 R5 2.32781 0.00003 0.00016 -0.00006 0.00010 2.32791 R6 2.58066 -0.00047 -0.00018 -0.00001 -0.00020 2.58046 R7 2.76976 -0.00040 -0.00019 -0.00037 -0.00057 2.76920 R8 1.91324 -0.00015 -0.00009 -0.00002 -0.00011 1.91313 R9 2.91740 -0.00001 0.00019 0.00007 0.00026 2.91766 R10 2.89787 -0.00026 -0.00009 -0.00032 -0.00042 2.89746 R11 2.06954 0.00011 -0.00000 0.00014 0.00014 2.06968 R12 2.91712 0.00020 0.00008 0.00052 0.00060 2.91772 R13 2.64879 0.00015 0.00014 0.00017 0.00032 2.64911 R14 2.08435 -0.00004 -0.00003 -0.00010 -0.00014 2.08422 R15 2.91964 0.00010 0.00006 0.00005 0.00011 2.91975 R16 2.68337 -0.00007 -0.00007 -0.00002 -0.00009 2.68328 R17 2.08090 0.00018 0.00007 0.00018 0.00024 2.08114 R18 2.69707 -0.00005 -0.00004 -0.00021 -0.00025 2.69681 R19 2.89261 0.00049 0.00006 0.00073 0.00079 2.89340 R20 2.07209 -0.00009 -0.00000 0.00001 0.00000 2.07209 R21 2.67519 -0.00001 0.00010 0.00040 0.00050 2.67569 R22 2.64112 -0.00031 0.00001 -0.00007 -0.00005 2.64107 R23 2.08971 -0.00021 -0.00007 -0.00056 -0.00063 2.08909 R24 1.83629 0.00003 0.00004 -0.00001 0.00003 1.83631 R25 2.72986 -0.00050 -0.00039 -0.00035 -0.00074 2.72912 R26 2.06477 -0.00016 -0.00005 -0.00018 -0.00023 2.06453 R27 2.06952 0.00008 0.00009 -0.00019 -0.00010 2.06942 R28 3.01075 0.00015 0.00049 -0.00077 -0.00028 3.01047 R29 2.78493 -0.00064 -0.00022 -0.00053 -0.00075 2.78418 R30 3.06257 -0.00057 -0.00039 0.00022 -0.00017 3.06239 R31 3.07640 -0.00027 -0.00027 0.00009 -0.00017 3.07623 R32 1.83816 -0.00126 -0.00053 -0.00076 -0.00129 1.83687 R33 1.83861 -0.00089 -0.00043 -0.00045 -0.00088 1.83773 R34 1.83128 0.00001 0.00002 0.00002 0.00004 1.83132 R35 1.85260 -0.00012 -0.00000 -0.00007 -0.00007 1.85253 A1 1.89756 0.00019 0.00014 0.00050 0.00064 1.89820 A2 1.89931 -0.00010 -0.00007 -0.00009 -0.00017 1.89914 A3 1.98030 0.00000 -0.00006 -0.00010 -0.00016 1.98014 A4 1.87599 -0.00001 0.00004 0.00012 0.00016 1.87615 A5 1.90050 -0.00009 0.00001 -0.00024 -0.00023 1.90028 A6 1.90740 0.00001 -0.00004 -0.00018 -0.00023 1.90718 A7 2.11620 0.00031 0.00010 0.00038 0.00048 2.11667 A8 2.02487 0.00007 -0.00003 -0.00020 -0.00023 2.02464 A9 2.14212 -0.00037 -0.00007 -0.00018 -0.00025 2.14187 A10 2.11518 -0.00033 0.00010 0.00010 0.00020 2.11538 A11 2.03402 0.00016 0.00024 -0.00019 0.00005 2.03407 A12 2.01210 0.00017 0.00041 -0.00057 -0.00016 2.01194 A13 1.98420 -0.00008 0.00003 0.00023 0.00026 1.98446 A14 1.90229 0.00002 0.00019 -0.00010 0.00010 1.90239 A15 1.90843 0.00001 -0.00006 0.00018 0.00012 1.90855 A16 1.88201 0.00007 -0.00000 -0.00036 -0.00036 1.88165 A17 1.90081 -0.00007 -0.00003 -0.00046 -0.00049 1.90032 A18 1.88348 0.00005 -0.00014 0.00052 0.00038 1.88386 A19 1.88457 -0.00008 0.00002 -0.00024 -0.00022 1.88435 A20 2.00536 -0.00019 -0.00006 -0.00013 -0.00019 2.00516 A21 1.88198 0.00012 0.00006 0.00028 0.00033 1.88231 A22 1.93674 0.00016 0.00028 -0.00017 0.00011 1.93685 A23 1.87854 0.00004 0.00001 0.00021 0.00022 1.87876 A24 1.87215 -0.00004 -0.00031 0.00011 -0.00021 1.87195 A25 1.93866 -0.00003 -0.00003 0.00047 0.00044 1.93909 A26 1.86294 -0.00007 -0.00003 -0.00030 -0.00033 1.86261 A27 1.88114 0.00012 0.00005 0.00006 0.00012 1.88126 A28 1.93235 -0.00003 0.00010 0.00016 0.00026 1.93261 A29 1.91605 -0.00002 -0.00003 -0.00019 -0.00021 1.91584 A30 1.93159 0.00003 -0.00006 -0.00021 -0.00027 1.93133 A31 1.94347 -0.00017 0.00012 0.00044 0.00057 1.94404 A32 1.96949 0.00004 -0.00008 -0.00041 -0.00049 1.96900 A33 1.89980 -0.00003 0.00004 0.00038 0.00042 1.90023 A34 1.95989 0.00031 0.00002 -0.00011 -0.00009 1.95980 A35 1.81375 -0.00010 -0.00006 -0.00009 -0.00015 1.81359 A36 1.86817 -0.00007 -0.00004 -0.00020 -0.00024 1.86793 A37 2.02549 0.00013 0.00008 0.00030 0.00038 2.02587 A38 1.93797 -0.00007 -0.00019 -0.00021 -0.00040 1.93756 A39 1.89270 0.00014 0.00016 -0.00025 -0.00009 1.89261 A40 1.91623 0.00006 0.00012 0.00046 0.00058 1.91682 A41 1.88460 -0.00006 -0.00008 -0.00013 -0.00021 1.88440 A42 1.91068 0.00001 -0.00002 0.00031 0.00028 1.91096 A43 1.92139 -0.00009 0.00001 -0.00020 -0.00019 1.92119 A44 1.86915 -0.00023 -0.00005 -0.00042 -0.00047 1.86868 A45 1.87747 0.00016 -0.00023 0.00142 0.00120 1.87866 A46 1.95647 0.00039 0.00009 -0.00076 -0.00067 1.95579 A47 1.92665 -0.00045 -0.00019 0.00039 0.00020 1.92685 A48 1.91937 -0.00030 0.00018 0.00098 0.00116 1.92053 A49 1.89012 0.00024 0.00026 -0.00170 -0.00144 1.88868 A50 1.89282 -0.00006 -0.00011 -0.00035 -0.00046 1.89236 A51 2.14236 -0.00113 -0.00062 -0.00001 -0.00063 2.14173 A52 1.99392 0.00010 -0.00022 0.00003 -0.00020 1.99372 A53 1.75873 -0.00061 -0.00014 -0.00056 -0.00070 1.75803 A54 1.86157 -0.00008 0.00028 0.00043 0.00070 1.86228 A55 2.06648 0.00018 0.00030 -0.00024 0.00006 2.06655 A56 1.99156 -0.00002 0.00005 0.00166 0.00171 1.99327 A57 1.76021 0.00038 -0.00028 -0.00162 -0.00190 1.75831 A58 1.94780 -0.00045 -0.00013 -0.00044 -0.00057 1.94723 A59 1.90735 -0.00002 0.00025 0.00166 0.00191 1.90926 A60 1.89537 0.00003 0.00004 0.00015 0.00019 1.89557 A61 1.89340 -0.00010 0.00006 0.00046 0.00052 1.89392 D1 1.20451 0.00000 -0.00011 -0.00319 -0.00331 1.20121 D2 -1.93673 0.00001 0.00002 -0.00313 -0.00311 -1.93984 D3 -0.83385 -0.00003 -0.00019 -0.00357 -0.00376 -0.83761 D4 2.30809 -0.00003 -0.00006 -0.00350 -0.00357 2.30452 D5 -2.96130 0.00003 -0.00004 -0.00320 -0.00324 -2.96454 D6 0.18064 0.00003 0.00009 -0.00314 -0.00304 0.17759 D7 2.86907 0.00003 0.00114 0.00091 0.00205 2.87112 D8 0.26203 -0.00004 -0.00050 0.00243 0.00193 0.26396 D9 -0.27218 0.00003 0.00128 0.00097 0.00225 -0.26993 D10 -2.87921 -0.00003 -0.00037 0.00250 0.00213 -2.87708 D11 1.43291 -0.00019 -0.00028 -0.00146 -0.00174 1.43117 D12 -2.75052 -0.00014 -0.00013 -0.00183 -0.00196 -2.75248 D13 -0.69538 -0.00006 -0.00022 -0.00115 -0.00138 -0.69675 D14 -2.23698 -0.00012 0.00129 -0.00286 -0.00157 -2.23855 D15 -0.13723 -0.00007 0.00145 -0.00323 -0.00179 -0.13901 D16 1.91792 0.00000 0.00135 -0.00256 -0.00120 1.91671 D17 -3.13904 0.00008 0.00043 0.00069 0.00112 -3.13792 D18 -0.96738 0.00009 0.00077 0.00018 0.00095 -0.96642 D19 1.11898 0.00001 0.00038 0.00043 0.00081 1.11979 D20 1.03299 0.00006 0.00017 0.00092 0.00109 1.03407 D21 -3.07853 0.00007 0.00051 0.00041 0.00092 -3.07761 D22 -0.99217 -0.00001 0.00011 0.00066 0.00077 -0.99140 D23 -1.00654 -0.00001 0.00035 0.00074 0.00109 -1.00545 D24 1.16513 0.00001 0.00069 0.00023 0.00092 1.16605 D25 -3.03170 -0.00007 0.00030 0.00048 0.00078 -3.03092 D26 3.07222 0.00002 -0.00039 -0.00139 -0.00178 3.07044 D27 1.00430 0.00005 -0.00028 -0.00096 -0.00123 1.00307 D28 -1.09564 0.00004 -0.00045 -0.00084 -0.00129 -1.09693 D29 -1.04938 -0.00002 -0.00023 -0.00139 -0.00163 -1.05100 D30 -3.11730 0.00001 -0.00012 -0.00096 -0.00108 -3.11838 D31 1.06595 -0.00001 -0.00030 -0.00084 -0.00114 1.06481 D32 1.00138 -0.00003 -0.00034 -0.00185 -0.00219 0.99920 D33 -1.06654 -0.00001 -0.00023 -0.00141 -0.00165 -1.06818 D34 3.11671 -0.00002 -0.00041 -0.00130 -0.00170 3.11501 D35 -0.97075 -0.00006 0.00024 0.00069 0.00093 -0.96983 D36 1.13729 -0.00016 0.00032 0.00096 0.00128 1.13857 D37 -3.07035 -0.00010 0.00026 0.00060 0.00085 -3.06950 D38 3.10019 0.00013 0.00011 0.00115 0.00126 3.10145 D39 -1.07495 0.00003 0.00019 0.00143 0.00161 -1.07334 D40 1.00059 0.00009 0.00013 0.00106 0.00118 1.00178 D41 1.05665 0.00006 0.00032 0.00099 0.00131 1.05797 D42 -3.11849 -0.00004 0.00040 0.00127 0.00167 -3.11682 D43 -1.04295 0.00002 0.00034 0.00090 0.00124 -1.04170 D44 -0.23585 0.00000 -0.00255 0.00083 -0.00172 -0.23757 D45 1.90808 -0.00012 -0.00234 0.00026 -0.00207 1.90601 D46 -2.32766 0.00000 -0.00236 0.00048 -0.00187 -2.32953 D47 0.88953 0.00007 -0.00033 -0.00197 -0.00230 0.88723 D48 -1.33312 -0.00025 -0.00039 -0.00186 -0.00225 -1.33537 D49 2.87885 -0.00017 -0.00032 -0.00161 -0.00193 2.87692 D50 -1.17707 0.00019 -0.00033 -0.00200 -0.00233 -1.17940 D51 2.88346 -0.00012 -0.00039 -0.00189 -0.00228 2.88118 D52 0.81225 -0.00004 -0.00032 -0.00164 -0.00196 0.81029 D53 2.96831 0.00019 -0.00030 -0.00172 -0.00202 2.96629 D54 0.74566 -0.00012 -0.00036 -0.00160 -0.00197 0.74369 D55 -1.32555 -0.00005 -0.00029 -0.00136 -0.00165 -1.32720 D56 2.99455 0.00008 0.00183 0.00232 0.00415 2.99870 D57 -1.17657 -0.00001 0.00183 0.00279 0.00462 -1.17195 D58 0.95214 -0.00004 0.00182 0.00252 0.00434 0.95649 D59 -0.91990 -0.00012 0.00009 0.00174 0.00183 -0.91807 D60 1.30796 0.00004 0.00010 0.00147 0.00156 1.30952 D61 -2.96229 0.00005 0.00002 0.00113 0.00115 -2.96114 D62 -3.06923 0.00005 -0.00081 -0.00040 -0.00121 -3.07044 D63 1.10187 0.00007 -0.00094 -0.00209 -0.00303 1.09884 D64 -1.01029 0.00019 -0.00073 -0.00139 -0.00213 -1.01241 D65 0.99999 -0.00001 -0.00093 -0.00057 -0.00150 0.99849 D66 -1.11209 0.00001 -0.00106 -0.00226 -0.00332 -1.11541 D67 3.05894 0.00013 -0.00085 -0.00157 -0.00242 3.05652 D68 -0.97969 -0.00001 -0.00084 -0.00029 -0.00113 -0.98082 D69 -3.09177 0.00001 -0.00097 -0.00199 -0.00295 -3.09472 D70 1.07926 0.00013 -0.00076 -0.00129 -0.00205 1.07721 D71 1.01472 0.00011 0.00013 0.00003 0.00016 1.01488 D72 3.08752 0.00021 0.00017 -0.00047 -0.00031 3.08722 D73 -1.10386 0.00006 0.00011 -0.00061 -0.00050 -1.10436 D74 3.06507 -0.00004 -0.00061 0.00675 0.00614 3.07120 D75 0.96365 -0.00000 -0.00043 0.00722 0.00679 0.97044 D76 -1.12139 0.00008 -0.00036 0.00704 0.00668 -1.11471 D77 -2.62612 0.00002 0.00589 0.04141 0.04729 -2.57882 D78 -0.49092 0.00043 0.00596 0.04196 0.04793 -0.44299 D79 1.57464 0.00033 0.00609 0.04109 0.04718 1.62182 D80 -3.07655 -0.00014 -0.00211 0.00501 0.00290 -3.07365 D81 0.97138 0.00002 -0.00226 0.00570 0.00344 0.97482 D82 -0.85930 -0.00015 -0.00198 0.00754 0.00555 -0.85374 D83 -3.06819 0.00000 0.00075 0.00703 0.00778 -3.06041 D84 1.02793 0.00024 0.00096 0.00759 0.00855 1.03648 D85 -1.15726 -0.00014 0.00093 0.00689 0.00782 -1.14944 D86 -1.84956 -0.00017 0.00341 0.00630 0.00971 -1.83985 D87 0.36909 -0.00011 0.00337 0.00786 0.01123 0.38032 D88 2.60401 0.00038 0.00358 0.00737 0.01095 2.61496 Item Value Threshold Converged? Maximum Force 0.001260 0.002500 YES RMS Force 0.000227 0.001667 YES Maximum Displacement 0.161904 0.010000 NO RMS Displacement 0.030559 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518793 0.000000 3 O 2.401445 1.231877 0.000000 4 N 2.447429 1.365522 2.280507 0.000000 5 C 3.810400 2.466849 2.815743 1.465396 0.000000 6 C 4.693644 3.272079 3.273482 2.519939 1.543958 7 C 6.082736 4.612443 4.454053 3.834967 2.497651 8 C 6.703550 5.348806 5.467072 4.282840 2.911856 9 O 6.060858 4.843848 5.163593 3.696075 2.431613 10 C 4.789452 3.706594 4.277097 2.441563 1.533269 11 O 4.671734 3.893328 4.620233 2.777796 2.379013 12 C 7.354921 6.115305 6.388461 4.930880 3.806406 13 O 8.244445 7.101487 7.491171 5.827045 4.744617 14 P 8.838853 7.882748 8.452166 6.543829 5.724110 15 O 9.985665 9.072728 9.667497 7.719958 6.880786 16 O 7.625197 6.855510 7.599912 5.501499 4.988123 17 O 9.406026 8.443182 8.955976 7.166230 6.420169 18 O 6.207831 4.701551 4.273614 4.208633 2.869092 19 O 4.559067 3.155613 2.742497 2.982075 2.484090 20 H 1.095317 2.139255 2.774577 3.098332 4.312139 21 H 1.093155 2.138345 2.650554 3.221583 4.542501 22 H 1.093994 2.196854 3.305085 2.570213 4.023353 23 H 2.542827 2.031043 3.142562 1.012386 2.106937 24 H 4.025577 2.647779 2.669761 2.100134 1.095226 25 H 4.950903 3.709681 3.949868 2.789377 2.155016 26 H 6.814954 5.355050 5.108198 4.651841 3.447130 27 H 7.611135 6.226607 6.235593 5.230483 3.802599 28 H 5.015045 4.075708 4.787434 2.715832 2.173199 29 H 5.547767 4.841322 5.587734 3.679804 3.220790 30 H 6.750684 5.624766 6.034107 4.406811 3.542455 31 H 8.074743 6.779766 6.917527 5.693680 4.554147 32 H 8.052245 7.424209 8.250318 6.090897 5.751516 33 H 10.365884 9.378955 9.857834 8.102979 7.298770 34 H 7.167662 5.664714 5.203133 5.151827 3.772591 35 H 3.931983 2.512216 1.848984 2.694767 2.424501 6 7 8 9 10 6 C 0.000000 7 C 1.543989 0.000000 8 C 2.547326 1.545066 0.000000 9 O 2.879971 2.455981 1.427092 0.000000 10 C 2.486547 2.879497 2.411979 1.415912 0.000000 11 O 3.715649 4.140595 3.596652 2.275736 1.397592 12 C 3.221732 2.562465 1.531122 2.457308 3.100211 13 O 4.494015 3.798240 2.402109 2.823020 3.644421 14 P 5.563791 5.163855 3.860306 4.035269 4.499210 15 O 6.868635 6.349334 4.915329 4.926173 5.525482 16 O 5.070894 5.123109 4.001061 3.812531 3.747761 17 O 5.913375 5.574928 4.570020 5.106297 5.456619 18 O 2.379398 1.419931 2.440606 2.962749 3.485790 19 O 1.401848 2.428687 3.785807 4.208151 3.772040 20 H 5.370204 6.634248 7.210223 6.436733 5.232928 21 H 5.157099 6.604481 7.387298 6.896485 5.650991 22 H 4.968774 6.380643 6.800694 6.075908 4.705517 23 H 3.283482 4.505449 4.653682 3.854873 2.460852 24 H 2.162804 2.690540 3.204019 2.645566 2.141210 25 H 1.102919 2.152369 2.760966 3.178809 2.661222 26 H 2.153060 1.101291 2.179709 3.390512 3.844580 27 H 3.473710 2.164645 1.096502 1.997830 3.280826 28 H 2.725266 3.273597 2.710252 2.066744 1.105496 29 H 4.400531 4.626349 3.769977 2.399154 1.922168 30 H 2.968944 2.862986 2.189595 2.785038 2.900904 31 H 3.650203 2.800506 2.170828 3.394203 4.085175 32 H 5.857951 6.025634 4.960247 4.742940 4.546484 33 H 6.756072 6.280934 5.235873 5.831156 6.311460 34 H 3.231420 1.957937 2.661068 3.365611 4.174183 35 H 1.949087 2.993006 4.296169 4.461917 3.906568 11 12 13 14 15 11 O 0.000000 12 C 4.321558 0.000000 13 O 4.546352 1.444186 0.000000 14 P 5.216454 2.666498 1.593073 0.000000 15 O 5.995451 3.925431 2.575893 1.473324 0.000000 16 O 4.326192 2.999392 2.474911 1.620549 2.658642 17 O 6.387928 3.080693 2.584246 1.627868 2.605265 18 O 4.449357 3.788729 4.822822 6.294656 7.337419 19 O 4.852223 4.443430 5.795816 6.861795 8.203916 20 H 4.876303 8.007207 8.821416 9.472242 10.535293 21 H 5.681494 7.979840 8.972875 9.561038 10.776713 22 H 4.489393 7.278998 8.054550 8.462462 9.570488 23 H 2.426938 5.153426 5.851123 6.367107 7.460675 24 H 2.619306 4.409849 5.279684 6.416548 7.467531 25 H 3.960579 2.871224 4.163848 4.992662 6.387581 26 H 5.167640 2.686907 4.025964 5.345568 6.577529 27 H 4.262886 2.128318 2.575063 4.160976 4.977367 28 H 2.058181 2.810215 3.325068 3.862624 5.008218 29 H 0.971736 4.316224 4.225056 4.738565 5.331252 30 H 4.148977 1.092504 2.088174 2.746568 4.172715 31 H 5.360079 1.095091 2.067249 3.166960 4.371705 32 H 5.001145 3.901255 3.355678 2.174655 2.911873 33 H 7.215982 3.778190 3.116911 2.155683 2.623999 34 H 5.110103 3.966247 4.874902 6.427487 7.365736 35 H 4.760562 5.145206 6.419091 7.505582 8.798757 16 17 18 19 20 16 O 0.000000 17 O 2.501932 0.000000 18 O 6.291736 6.860509 0.000000 19 O 6.364915 7.036438 2.808418 0.000000 20 H 8.282546 10.170866 6.562708 5.260829 0.000000 21 H 8.353266 9.984748 6.741108 4.751925 1.764833 22 H 7.124113 9.034888 6.691516 5.058015 1.780995 23 H 5.156832 7.084480 4.969376 3.924674 3.129822 24 H 5.820702 7.220186 2.479924 2.800876 4.283565 25 H 4.398369 5.150733 3.322827 2.024556 5.767569 26 H 5.482377 5.454882 2.081427 2.647402 7.449507 27 H 4.637914 4.937942 2.590774 4.574596 8.032889 28 H 2.872988 4.682874 4.207174 4.023800 5.618430 29 H 3.900847 6.063090 5.012042 5.638879 5.739905 30 H 2.542224 2.957200 4.214713 4.172158 7.495042 31 H 3.785326 3.106710 4.015582 4.649305 8.772076 32 H 0.972028 2.719716 7.221471 7.098967 8.734623 33 H 3.313152 0.972484 7.517830 7.861291 11.119380 34 H 6.657628 6.983042 0.969093 3.645075 7.491290 35 H 6.914618 7.818758 2.989603 0.980316 4.516946 21 22 23 24 25 21 H 0.000000 22 H 1.783613 0.000000 23 H 3.449403 2.256910 0.000000 24 H 4.780237 4.438988 2.767240 0.000000 25 H 5.365274 5.023746 3.341870 3.056174 0.000000 26 H 7.212724 7.120857 5.352078 3.714468 2.448834 27 H 8.314182 7.761035 5.610241 3.851655 3.799796 28 H 5.804365 4.742121 2.549453 3.062045 2.427648 29 H 6.565665 5.258161 3.227432 3.483062 4.524855 30 H 7.329474 6.578440 4.553371 4.367921 2.293950 31 H 8.604416 8.062965 6.025577 5.109563 3.283405 32 H 8.750904 7.443773 5.645334 6.631560 5.100437 33 H 10.947559 10.002153 8.030958 8.050144 6.033350 34 H 7.702290 7.648015 5.873268 3.361866 4.065624 35 H 4.124725 4.591091 3.703312 2.471188 2.735604 26 27 28 29 30 26 H 0.000000 27 H 2.606750 0.000000 28 H 4.032858 3.692688 0.000000 29 H 5.608140 4.318766 2.311795 0.000000 30 H 3.011422 3.060069 2.277828 4.217035 0.000000 31 H 2.480505 2.474523 3.811874 5.397035 1.774548 32 H 6.346234 5.605269 3.600695 4.541236 3.349912 33 H 6.087842 5.443033 5.592912 6.833747 3.827949 34 H 2.301931 2.410645 4.874147 5.554235 4.596923 35 H 3.417839 5.040812 4.328660 5.636700 4.892855 31 32 33 34 35 31 H 0.000000 32 H 4.597190 0.000000 33 H 3.642478 3.439191 0.000000 34 H 4.031922 7.611730 7.538801 0.000000 35 H 5.461245 7.647028 8.663822 3.886829 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.856268 -2.280561 -0.579203 2 6 0 4.067100 -1.000888 -0.363841 3 8 0 4.627828 0.094544 -0.307848 4 7 0 2.715096 -1.145322 -0.237850 5 6 0 1.883074 -0.065442 0.299721 6 6 0 1.516000 1.012796 -0.742616 7 6 0 0.649791 2.079891 -0.039130 8 6 0 -0.587682 1.439856 0.628883 9 8 0 -0.220756 0.333285 1.451962 10 6 0 0.576914 -0.662033 0.837249 11 8 0 0.893536 -1.619319 1.805040 12 6 0 -1.684199 1.077419 -0.376415 13 8 0 -2.816588 0.582271 0.370711 14 15 0 -3.800104 -0.535272 -0.196452 15 8 0 -4.943627 -0.836842 0.682237 16 8 0 -2.748326 -1.722773 -0.527787 17 8 0 -4.217734 -0.071551 -1.699949 18 8 0 1.478114 2.703948 0.930735 19 8 0 2.609712 1.602480 -1.391649 20 1 0 5.456417 -2.479052 0.315304 21 1 0 5.547841 -2.132189 -1.412690 22 1 0 4.226388 -3.151439 -0.783271 23 1 0 2.374735 -2.082219 -0.060919 24 1 0 2.404633 0.412751 1.135680 25 1 0 0.893887 0.535350 -1.518150 26 1 0 0.327575 2.807215 -0.800719 27 1 0 -1.022624 2.159252 1.332882 28 1 0 0.010753 -1.130332 0.011247 29 1 0 0.054037 -1.937028 2.177294 30 1 0 -1.350499 0.323884 -1.093628 31 1 0 -2.002405 1.966339 -0.931203 32 1 0 -3.184582 -2.476158 -0.960142 33 1 0 -5.130789 0.263120 -1.692721 34 1 0 1.003809 3.464489 1.299182 35 1 0 3.425858 1.367763 -0.901921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6416032 0.1704639 0.1548691 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1822.9177110906 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65570987 A.U. after 10 cycles Convg = 0.8322D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000647648 RMS 0.000153577 Step number 58 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.58D-01 RLast= 8.84D-02 DXMaxT set to 1.25D-01 Eigenvalues --- -0.01082 -0.00004 0.00000 0.00000 0.00073 Eigenvalues --- 0.00115 0.00286 0.00496 0.00551 0.00865 Eigenvalues --- 0.01011 0.01239 0.01445 0.01631 0.02146 Eigenvalues --- 0.02759 0.03003 0.03204 0.03879 0.04372 Eigenvalues --- 0.04577 0.04761 0.05002 0.05348 0.05467 Eigenvalues --- 0.05830 0.05909 0.06311 0.06354 0.06606 Eigenvalues --- 0.06923 0.07095 0.07210 0.07495 0.08177 Eigenvalues --- 0.09492 0.10379 0.10861 0.11594 0.12980 Eigenvalues --- 0.13291 0.13491 0.13793 0.14696 0.15246 Eigenvalues --- 0.15468 0.15700 0.15984 0.16041 0.16104 Eigenvalues --- 0.16214 0.16388 0.16530 0.17652 0.18553 Eigenvalues --- 0.19198 0.19955 0.20373 0.21129 0.22183 Eigenvalues --- 0.23918 0.24978 0.25220 0.25913 0.26364 Eigenvalues --- 0.27031 0.27404 0.28299 0.28609 0.33807 Eigenvalues --- 0.34103 0.34247 0.34305 0.34321 0.34328 Eigenvalues --- 0.34485 0.34637 0.34650 0.34725 0.37427 Eigenvalues --- 0.38678 0.38950 0.41083 0.41198 0.42122 Eigenvalues --- 0.43490 0.50694 0.50773 0.51005 0.51715 Eigenvalues --- 0.56368 0.60710 0.62315 0.71232 0.76453 Eigenvalues --- 0.87736 0.91610 1.00036 1.091041000.00000 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 Eigenvalue 1 out of range, new value = 0.010819 Eigenvector: 1 R1 0.06613 R2 -0.01547 R3 0.00896 R4 -0.00253 R5 -0.03048 R6 0.01288 R7 -0.08566 R8 -0.00052 R9 -0.01416 R10 0.00531 R11 -0.00192 R12 -0.00802 R13 0.01300 R14 -0.01194 R15 0.01670 R16 -0.01625 R17 -0.01126 R18 0.01046 R19 -0.00769 R20 0.01380 R21 0.07148 R22 -0.04255 R23 -0.01104 R24 -0.01379 R25 0.00239 R26 0.01182 R27 -0.00666 R28 0.32863 R29 0.04409 R30 -0.21780 R31 -0.17649 R32 0.12618 R33 0.09817 R34 -0.00222 R35 -0.00330 A1 0.06261 A2 -0.02327 A3 -0.02106 A4 0.00807 A5 -0.00253 A6 -0.02191 A7 0.03528 A8 -0.00727 A9 -0.02801 A10 -0.04018 A11 0.04642 A12 0.05822 A13 -0.04124 A14 0.04733 A15 0.02832 A16 -0.05642 A17 0.00084 A18 0.02327 A19 0.01333 A20 -0.01234 A21 -0.04354 A22 0.01665 A23 0.03135 A24 -0.00442 A25 0.07016 A26 -0.01016 A27 0.02428 A28 -0.02596 A29 -0.02432 A30 -0.03186 A31 -0.04440 A32 0.01792 A33 -0.02571 A34 0.05781 A35 0.05495 A36 -0.06175 A37 -0.05152 A38 -0.02770 A39 -0.08026 A40 -0.01427 A41 0.05121 A42 0.07381 A43 -0.00331 A44 -0.09632 A45 0.06509 A46 -0.02146 A47 -0.04251 A48 0.09557 A49 -0.06458 A50 -0.03272 A51 -0.11990 A52 0.02537 A53 0.03122 A54 -0.04775 A55 -0.03425 A56 0.10511 A57 -0.10288 A58 0.04269 A59 0.07553 A60 0.00439 A61 0.08927 D1 0.07320 D2 0.06792 D3 0.04179 D4 0.03651 D5 0.10077 D6 0.09549 D7 0.24234 D8 0.09340 D9 0.23695 D10 0.08802 D11 -0.05879 D12 -0.12408 D13 -0.05238 D14 0.08549 D15 0.02020 D16 0.09190 D17 -0.00768 D18 0.01585 D19 -0.02873 D20 -0.00148 D21 0.02205 D22 -0.02253 D23 0.00133 D24 0.02486 D25 -0.01972 D26 -0.08818 D27 -0.08491 D28 -0.02318 D29 -0.14500 D30 -0.14172 D31 -0.08000 D32 -0.16167 D33 -0.15840 D34 -0.09667 D35 0.06456 D36 0.06722 D37 0.03710 D38 0.05918 D39 0.06183 D40 0.03172 D41 0.03670 D42 0.03935 D43 0.00924 D44 -0.04590 D45 -0.02410 D46 0.02012 D47 -0.06479 D48 -0.12100 D49 -0.03782 D50 -0.08024 D51 -0.13645 D52 -0.05327 D53 -0.00631 D54 -0.06252 D55 0.02066 D56 -0.02622 D57 0.03773 D58 -0.03246 D59 -0.03973 D60 -0.00506 D61 -0.01938 D62 0.11127 D63 -0.03756 D64 0.04822 D65 0.10886 D66 -0.03997 D67 0.04582 D68 0.04939 D69 -0.09944 D70 -0.01365 D71 0.18985 D72 0.10753 D73 0.17653 D74 -0.06605 D75 -0.01651 D76 -0.13493 D77 -0.02892 D78 0.04409 D79 0.02087 D80 -0.07902 D81 -0.07383 D82 0.03913 D83 0.05076 D84 0.01416 D85 -0.01871 D86 -0.13350 D87 -0.06261 D88 -0.11700 Eigenvalue 2 out of range, new value = 0.000100 Eigenvector: 1 R1 -0.00192 R2 -0.00469 R3 0.00327 R4 -0.00210 R5 0.00959 R6 0.00764 R7 0.00556 R8 0.00388 R9 0.00861 R10 0.02796 R11 0.00049 R12 -0.01151 R13 -0.00145 R14 0.00415 R15 0.00153 R16 -0.01028 R17 -0.00163 R18 -0.00083 R19 0.00303 R20 0.00014 R21 0.01357 R22 0.01937 R23 -0.01544 R24 -0.00081 R25 -0.00262 R26 0.00472 R27 -0.00521 R28 0.02732 R29 0.00194 R30 -0.00753 R31 -0.00985 R32 0.01249 R33 0.00639 R34 -0.00230 R35 0.01580 A1 0.00156 A2 0.00062 A3 -0.00159 A4 -0.00065 A5 0.00263 A6 -0.00253 A7 -0.01769 A8 0.00578 A9 0.01192 A10 0.04240 A11 0.01436 A12 -0.03020 A13 -0.00525 A14 -0.03303 A15 0.02935 A16 -0.01671 A17 0.01771 A18 0.00794 A19 0.01396 A20 0.03119 A21 -0.02806 A22 -0.05308 A23 -0.00606 A24 0.04034 A25 0.03301 A26 -0.00655 A27 -0.01830 A28 -0.01465 A29 0.00381 A30 0.00261 A31 -0.01648 A32 -0.02358 A33 -0.00679 A34 0.00716 A35 0.03355 A36 0.01183 A37 -0.02025 A38 0.02347 A39 -0.01330 A40 -0.01767 A41 -0.00085 A42 0.02006 A43 -0.01197 A44 -0.00743 A45 0.02621 A46 -0.00902 A47 0.01488 A48 0.02199 A49 -0.05208 A50 -0.00354 A51 -0.03047 A52 0.04014 A53 -0.00699 A54 -0.00430 A55 -0.02172 A56 0.00168 A57 -0.01446 A58 -0.00878 A59 0.01524 A60 -0.01549 A61 0.00529 D1 0.03109 D2 0.01445 D3 0.03066 D4 0.01403 D5 0.03452 D6 0.01788 D7 0.01071 D8 -0.03337 D9 -0.00618 D10 -0.05027 D11 -0.11228 D12 -0.16045 D13 -0.15313 D14 -0.05633 D15 -0.10449 D16 -0.09717 D17 -0.11106 D18 -0.14756 D19 -0.09663 D20 -0.05415 D21 -0.09065 D22 -0.03972 D23 -0.06387 D24 -0.10037 D25 -0.04944 D26 0.04572 D27 0.04119 D28 0.07447 D29 0.00835 D30 0.00381 D31 0.03710 D32 0.02452 D33 0.01999 D34 0.05328 D35 0.02216 D36 0.01933 D37 0.00938 D38 0.00902 D39 0.00619 D40 -0.00376 D41 -0.00664 D42 -0.00947 D43 -0.01942 D44 0.41043 D45 0.41022 D46 0.39774 D47 0.00271 D48 0.02582 D49 0.03018 D50 -0.00079 D51 0.02232 D52 0.02668 D53 0.00312 D54 0.02623 D55 0.03059 D56 -0.10026 D57 -0.07268 D58 -0.07604 D59 -0.01522 D60 -0.05477 D61 -0.01835 D62 -0.01736 D63 -0.05657 D64 -0.05631 D65 0.01868 D66 -0.02053 D67 -0.02027 D68 -0.03194 D69 -0.07115 D70 -0.07089 D71 0.03483 D72 0.03173 D73 0.02835 D74 0.13880 D75 0.11875 D76 0.10187 D77 0.02414 D78 0.04306 D79 0.02052 D80 0.17021 D81 0.17852 D82 0.19783 D83 -0.14881 D84 -0.18178 D85 -0.15909 D86 -0.08854 D87 -0.03813 D88 -0.07461 Cosine: 0.307 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.57209 2.35977 -1.93186 Cosine: 0.833 > 0.500 Length: 0.894 GDIIS step was calculated using 3 of the last 15 vectors. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.242 Iteration 1 RMS(Cart)= 0.03007741 RMS(Int)= 0.00039020 Iteration 2 RMS(Cart)= 0.00078559 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87010 -0.00041 -0.00067 0.00074 0.00007 2.87018 R2 2.06985 0.00007 0.00005 -0.00018 -0.00013 2.06972 R3 2.06576 -0.00004 -0.00003 0.00011 0.00008 2.06584 R4 2.06735 0.00004 0.00007 -0.00012 -0.00006 2.06729 R5 2.32791 -0.00001 0.00031 -0.00041 -0.00010 2.32781 R6 2.58046 -0.00032 -0.00035 0.00095 0.00060 2.58106 R7 2.76920 -0.00023 -0.00033 -0.00163 -0.00196 2.76723 R8 1.91313 -0.00011 -0.00017 0.00007 -0.00010 1.91303 R9 2.91766 -0.00002 0.00035 0.00094 0.00129 2.91895 R10 2.89746 -0.00017 -0.00015 0.00063 0.00049 2.89794 R11 2.06968 0.00008 -0.00002 0.00050 0.00048 2.07015 R12 2.91772 0.00006 0.00010 0.00003 0.00013 2.91784 R13 2.64911 -0.00003 0.00026 -0.00039 -0.00013 2.64898 R14 2.08422 -0.00001 -0.00005 -0.00040 -0.00045 2.08377 R15 2.91975 0.00008 0.00012 0.00023 0.00034 2.92009 R16 2.68328 -0.00002 -0.00013 -0.00040 -0.00054 2.68274 R17 2.08114 0.00012 0.00011 0.00034 0.00045 2.08159 R18 2.69681 -0.00009 -0.00006 -0.00065 -0.00071 2.69610 R19 2.89340 0.00041 0.00003 0.00271 0.00275 2.89615 R20 2.07209 -0.00007 -0.00001 0.00002 0.00001 2.07210 R21 2.67569 -0.00005 0.00016 0.00162 0.00178 2.67746 R22 2.64107 -0.00023 0.00003 -0.00003 0.00001 2.64107 R23 2.08909 -0.00022 -0.00007 -0.00153 -0.00160 2.08749 R24 1.83631 0.00002 0.00007 -0.00013 -0.00006 1.83625 R25 2.72912 -0.00016 -0.00072 0.00022 -0.00049 2.72862 R26 2.06453 -0.00009 -0.00008 -0.00041 -0.00048 2.06405 R27 2.06942 0.00008 0.00019 -0.00032 -0.00014 2.06929 R28 3.01047 0.00032 0.00101 0.00157 0.00258 3.01305 R29 2.78418 -0.00026 -0.00037 -0.00013 -0.00050 2.78368 R30 3.06239 -0.00021 -0.00077 -0.00097 -0.00174 3.06065 R31 3.07623 -0.00026 -0.00052 -0.00133 -0.00186 3.07437 R32 1.83687 -0.00055 -0.00094 0.00096 0.00002 1.83688 R33 1.83773 -0.00046 -0.00077 0.00088 0.00011 1.83784 R34 1.83132 -0.00001 0.00003 -0.00010 -0.00007 1.83125 R35 1.85253 -0.00010 0.00000 0.00007 0.00008 1.85261 A1 1.89820 0.00013 0.00022 0.00115 0.00137 1.89957 A2 1.89914 -0.00006 -0.00013 -0.00022 -0.00035 1.89879 A3 1.98014 0.00002 -0.00011 -0.00082 -0.00093 1.97921 A4 1.87615 -0.00003 0.00006 0.00021 0.00027 1.87643 A5 1.90028 -0.00006 0.00004 0.00002 0.00006 1.90033 A6 1.90718 -0.00001 -0.00007 -0.00028 -0.00035 1.90683 A7 2.11667 0.00013 0.00015 0.00022 0.00037 2.11704 A8 2.02464 0.00010 -0.00003 -0.00071 -0.00074 2.02390 A9 2.14187 -0.00023 -0.00012 0.00049 0.00037 2.14224 A10 2.11538 -0.00023 0.00019 0.00155 0.00170 2.11708 A11 2.03407 0.00012 0.00048 0.00338 0.00383 2.03790 A12 2.01194 0.00012 0.00085 -0.00006 0.00076 2.01270 A13 1.98446 -0.00006 0.00004 0.00028 0.00032 1.98478 A14 1.90239 0.00002 0.00038 0.00018 0.00056 1.90295 A15 1.90855 0.00001 -0.00014 0.00066 0.00052 1.90907 A16 1.88165 0.00003 0.00003 -0.00189 -0.00186 1.87979 A17 1.90032 -0.00003 -0.00001 0.00079 0.00078 1.90111 A18 1.88386 0.00004 -0.00032 -0.00007 -0.00039 1.88347 A19 1.88435 -0.00004 0.00007 -0.00013 -0.00006 1.88428 A20 2.00516 -0.00013 -0.00010 0.00046 0.00036 2.00552 A21 1.88231 0.00009 0.00008 0.00059 0.00067 1.88298 A22 1.93685 0.00010 0.00055 -0.00067 -0.00012 1.93673 A23 1.87876 0.00003 0.00000 -0.00038 -0.00038 1.87838 A24 1.87195 -0.00004 -0.00061 0.00012 -0.00049 1.87146 A25 1.93909 -0.00004 -0.00011 0.00008 -0.00003 1.93906 A26 1.86261 -0.00005 -0.00003 -0.00218 -0.00221 1.86040 A27 1.88126 0.00010 0.00010 -0.00018 -0.00009 1.88117 A28 1.93261 -0.00003 0.00017 0.00083 0.00100 1.93361 A29 1.91584 -0.00002 -0.00003 0.00063 0.00060 1.91643 A30 1.93133 0.00004 -0.00010 0.00073 0.00063 1.93196 A31 1.94404 -0.00013 0.00019 -0.00017 0.00003 1.94407 A32 1.96900 0.00016 -0.00011 -0.00235 -0.00247 1.96654 A33 1.90023 -0.00011 0.00004 0.00024 0.00027 1.90050 A34 1.95980 0.00018 0.00004 0.00234 0.00238 1.96218 A35 1.81359 -0.00006 -0.00011 -0.00014 -0.00026 1.81334 A36 1.86793 -0.00007 -0.00006 0.00024 0.00019 1.86812 A37 2.02587 0.00009 0.00012 0.00069 0.00081 2.02667 A38 1.93756 -0.00007 -0.00034 -0.00024 -0.00057 1.93699 A39 1.89261 0.00022 0.00033 0.00019 0.00051 1.89312 A40 1.91682 0.00005 0.00019 0.00100 0.00119 1.91801 A41 1.88440 -0.00009 -0.00014 -0.00120 -0.00134 1.88306 A42 1.91096 -0.00000 -0.00007 0.00092 0.00085 1.91182 A43 1.92119 -0.00011 0.00003 -0.00073 -0.00070 1.92049 A44 1.86868 -0.00020 -0.00005 -0.00116 -0.00121 1.86747 A45 1.87866 0.00004 -0.00058 0.00537 0.00479 1.88346 A46 1.95579 0.00039 0.00025 -0.00035 -0.00011 1.95569 A47 1.92685 -0.00045 -0.00040 -0.00138 -0.00177 1.92508 A48 1.92053 -0.00017 0.00025 0.00051 0.00075 1.92127 A49 1.88868 0.00024 0.00068 -0.00318 -0.00250 1.88618 A50 1.89236 -0.00005 -0.00017 -0.00107 -0.00125 1.89111 A51 2.14173 -0.00065 -0.00118 -0.00212 -0.00330 2.13843 A52 1.99372 0.00004 -0.00043 -0.00059 -0.00102 1.99270 A53 1.75803 -0.00028 -0.00021 -0.00124 -0.00145 1.75659 A54 1.86228 -0.00008 0.00049 0.00078 0.00127 1.86354 A55 2.06655 0.00014 0.00060 -0.00017 0.00043 2.06698 A56 1.99327 -0.00014 -0.00007 0.00337 0.00330 1.99657 A57 1.75831 0.00032 -0.00037 -0.00271 -0.00307 1.75523 A58 1.94723 -0.00038 -0.00021 -0.00143 -0.00164 1.94558 A59 1.90926 -0.00010 0.00031 0.00408 0.00438 1.91364 A60 1.89557 -0.00000 0.00007 -0.00087 -0.00080 1.89476 A61 1.89392 -0.00026 0.00006 -0.00191 -0.00184 1.89208 D1 1.20121 -0.00000 0.00012 0.00143 0.00155 1.20276 D2 -1.93984 -0.00001 0.00036 0.00294 0.00330 -1.93654 D3 -0.83761 -0.00000 0.00000 0.00066 0.00066 -0.83695 D4 2.30452 -0.00002 0.00025 0.00217 0.00242 2.30694 D5 -2.96454 0.00003 0.00025 0.00173 0.00199 -2.96255 D6 0.17759 0.00002 0.00050 0.00324 0.00374 0.18133 D7 2.87112 0.00001 0.00209 0.00469 0.00679 2.87790 D8 0.26396 -0.00004 -0.00121 -0.00515 -0.00636 0.25760 D9 -0.26993 -0.00000 0.00234 0.00622 0.00857 -0.26136 D10 -2.87708 -0.00005 -0.00096 -0.00362 -0.00458 -2.88166 D11 1.43117 -0.00013 -0.00039 -0.01050 -0.01089 1.42027 D12 -2.75248 -0.00012 -0.00006 -0.01260 -0.01266 -2.76514 D13 -0.69675 -0.00005 -0.00030 -0.01220 -0.01250 -0.70926 D14 -2.23855 -0.00008 0.00277 0.00019 0.00296 -2.23559 D15 -0.13901 -0.00007 0.00310 -0.00191 0.00119 -0.13783 D16 1.91671 -0.00000 0.00285 -0.00151 0.00134 1.91806 D17 -3.13792 0.00006 0.00075 0.00156 0.00231 -3.13561 D18 -0.96642 0.00006 0.00145 0.00091 0.00236 -0.96406 D19 1.11979 -0.00001 0.00067 0.00177 0.00245 1.12223 D20 1.03407 0.00005 0.00022 0.00250 0.00272 1.03679 D21 -3.07761 0.00006 0.00092 0.00184 0.00276 -3.07485 D22 -0.99140 -0.00001 0.00014 0.00270 0.00285 -0.98855 D23 -1.00545 0.00000 0.00059 0.00318 0.00377 -1.00167 D24 1.16605 0.00001 0.00130 0.00252 0.00382 1.16987 D25 -3.03092 -0.00006 0.00052 0.00339 0.00391 -3.02701 D26 3.07044 0.00002 -0.00060 -0.00069 -0.00129 3.06915 D27 1.00307 0.00004 -0.00043 0.00080 0.00036 1.00343 D28 -1.09693 0.00001 -0.00078 0.00098 0.00019 -1.09673 D29 -1.05100 -0.00002 -0.00030 -0.00143 -0.00173 -1.05274 D30 -3.11838 -0.00000 -0.00013 0.00006 -0.00007 -3.11846 D31 1.06481 -0.00003 -0.00048 0.00024 -0.00025 1.06456 D32 0.99920 -0.00002 -0.00046 -0.00154 -0.00200 0.99719 D33 -1.06818 -0.00000 -0.00030 -0.00005 -0.00035 -1.06853 D34 3.11501 -0.00003 -0.00065 0.00013 -0.00052 3.11449 D35 -0.96983 -0.00006 0.00038 -0.00175 -0.00136 -0.97119 D36 1.13857 -0.00014 0.00051 -0.00206 -0.00154 1.13703 D37 -3.06950 -0.00007 0.00043 -0.00245 -0.00202 -3.07152 D38 3.10145 0.00007 0.00008 -0.00177 -0.00169 3.09976 D39 -1.07334 -0.00002 0.00021 -0.00208 -0.00187 -1.07521 D40 1.00178 0.00005 0.00013 -0.00248 -0.00235 0.99943 D41 1.05797 0.00004 0.00051 -0.00132 -0.00081 1.05716 D42 -3.11682 -0.00004 0.00064 -0.00163 -0.00099 -3.11781 D43 -1.04170 0.00003 0.00056 -0.00202 -0.00147 -1.04317 D44 -0.23757 -0.00001 -0.00495 -0.00170 -0.00665 -0.24423 D45 1.90601 -0.00009 -0.00450 -0.00207 -0.00657 1.89944 D46 -2.32953 -0.00002 -0.00455 -0.00283 -0.00738 -2.33691 D47 0.88723 0.00007 -0.00043 -0.00089 -0.00132 0.88591 D48 -1.33537 -0.00020 -0.00055 -0.00201 -0.00256 -1.33794 D49 2.87692 -0.00014 -0.00044 -0.00101 -0.00145 2.87547 D50 -1.17940 0.00018 -0.00043 0.00125 0.00081 -1.17859 D51 2.88118 -0.00009 -0.00056 0.00013 -0.00043 2.88075 D52 0.81029 -0.00003 -0.00044 0.00112 0.00068 0.81097 D53 2.96629 0.00016 -0.00040 -0.00066 -0.00106 2.96524 D54 0.74369 -0.00011 -0.00053 -0.00178 -0.00231 0.74139 D55 -1.32720 -0.00005 -0.00041 -0.00078 -0.00119 -1.32839 D56 2.99870 0.00008 0.00326 0.00905 0.01231 3.01101 D57 -1.17195 -0.00002 0.00321 0.00827 0.01148 -1.16047 D58 0.95649 -0.00003 0.00322 0.01014 0.01336 0.96984 D59 -0.91807 -0.00014 -0.00001 0.00170 0.00169 -0.91637 D60 1.30952 0.00012 0.00003 0.00028 0.00031 1.30983 D61 -2.96114 0.00009 -0.00008 0.00158 0.00150 -2.95964 D62 -3.07044 0.00014 -0.00151 0.01055 0.00904 -3.06140 D63 1.09884 0.00009 -0.00159 0.00656 0.00497 1.10381 D64 -1.01241 0.00021 -0.00126 0.00912 0.00786 -1.00455 D65 0.99849 0.00004 -0.00172 0.01078 0.00906 1.00755 D66 -1.11541 -0.00001 -0.00179 0.00679 0.00500 -1.11041 D67 3.05652 0.00011 -0.00146 0.00935 0.00789 3.06440 D68 -0.98082 0.00006 -0.00157 0.00961 0.00804 -0.97278 D69 -3.09472 0.00001 -0.00165 0.00562 0.00397 -3.09075 D70 1.07721 0.00013 -0.00132 0.00818 0.00686 1.08407 D71 1.01488 0.00013 0.00025 0.00019 0.00045 1.01533 D72 3.08722 0.00030 0.00037 -0.00045 -0.00008 3.08713 D73 -1.10436 0.00010 0.00028 -0.00152 -0.00124 -1.10560 D74 3.07120 -0.00004 -0.00187 0.01293 0.01107 3.08227 D75 0.97044 -0.00002 -0.00157 0.01380 0.01223 0.98267 D76 -1.11471 0.00010 -0.00142 0.01383 0.01242 -1.10229 D77 -2.57882 0.00002 0.00695 0.05009 0.05704 -2.52179 D78 -0.44299 0.00042 0.00704 0.05337 0.06041 -0.38257 D79 1.62182 0.00040 0.00737 0.05048 0.05786 1.67968 D80 -3.07365 -0.00003 -0.00456 -0.01269 -0.01725 -3.09090 D81 0.97482 -0.00003 -0.00491 -0.01123 -0.01614 0.95868 D82 -0.85374 -0.00025 -0.00457 -0.00808 -0.01265 -0.86639 D83 -3.06041 0.00003 0.00070 0.00046 0.00116 -3.05925 D84 1.03648 0.00011 0.00105 0.00232 0.00337 1.03985 D85 -1.14944 -0.00005 0.00106 0.00022 0.00129 -1.14815 D86 -1.83985 -0.00002 0.00586 0.01945 0.02531 -1.81454 D87 0.38032 -0.00013 0.00563 0.02172 0.02735 0.40768 D88 2.61496 0.00019 0.00608 0.02155 0.02763 2.64259 Item Value Threshold Converged? Maximum Force 0.000648 0.002500 YES RMS Force 0.000154 0.001667 YES Maximum Displacement 0.158714 0.010000 NO RMS Displacement 0.030101 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518831 0.000000 3 O 2.401682 1.231824 0.000000 4 N 2.447161 1.365840 2.280974 0.000000 5 C 3.810758 2.467387 2.816774 1.464356 0.000000 6 C 4.689167 3.268097 3.268540 2.519919 1.544643 7 C 6.079947 4.609646 4.449922 3.834617 2.498201 8 C 6.704452 5.349127 5.466294 4.283708 2.913048 9 O 6.064923 4.846811 5.166544 3.696155 2.432111 10 C 4.792945 3.709541 4.280206 2.441425 1.533526 11 O 4.682210 3.901900 4.629371 2.778865 2.379669 12 C 7.357029 6.116848 6.387372 4.935599 3.810379 13 O 8.259658 7.114545 7.500611 5.841969 4.757777 14 P 8.804405 7.851227 8.423146 6.512395 5.696032 15 O 9.959567 9.049275 9.646415 7.695776 6.860322 16 O 7.557016 6.786552 7.532074 5.431630 4.915164 17 O 9.335526 8.385329 8.908568 7.109299 6.379321 18 O 6.202713 4.696014 4.267618 4.203681 2.866036 19 O 4.551074 3.148744 2.733737 2.981706 2.484904 20 H 1.095249 2.140243 2.776571 3.097708 4.314678 21 H 1.093197 2.138152 2.650382 3.221990 4.542020 22 H 1.093965 2.196221 3.304604 2.568905 4.022099 23 H 2.545119 2.033613 3.144908 1.012333 2.106440 24 H 4.030698 2.652986 2.677006 2.099794 1.095479 25 H 4.945927 3.705800 3.944612 2.791222 2.155943 26 H 6.809877 5.350418 5.101172 4.651972 3.447991 27 H 7.611997 6.226562 6.234602 5.230202 3.802825 28 H 5.015847 4.076480 4.787725 2.716576 2.173663 29 H 5.554969 4.847438 5.596120 3.677769 3.221116 30 H 6.753028 5.627209 6.034141 4.413301 3.547514 31 H 8.068837 6.773359 6.907292 5.692684 4.552676 32 H 7.951839 7.328898 8.160624 5.995017 5.660620 33 H 10.297820 9.323361 9.811709 8.049194 7.261547 34 H 7.161759 5.658630 5.197880 5.144946 3.766604 35 H 3.928566 2.508723 1.842511 2.695845 2.424371 6 7 8 9 10 6 C 0.000000 7 C 1.544057 0.000000 8 C 2.547506 1.545247 0.000000 9 O 2.879310 2.455849 1.426715 0.000000 10 C 2.485619 2.879783 2.413061 1.416853 0.000000 11 O 3.715585 4.140695 3.596476 2.275392 1.397596 12 C 3.221963 2.561721 1.532575 2.460186 3.104706 13 O 4.499335 3.800414 2.407293 2.836778 3.660848 14 P 5.543734 5.153206 3.848725 4.008624 4.465157 15 O 6.853897 6.342877 4.908496 4.908063 5.500848 16 O 5.019956 5.077540 3.951101 3.732335 3.660848 17 O 5.886676 5.575854 4.572046 5.082826 5.408237 18 O 2.377279 1.419646 2.441373 2.963122 3.484918 19 O 1.401778 2.428586 3.785840 4.208109 3.771505 20 H 5.368156 6.634627 7.215160 6.445436 5.240370 21 H 5.150459 6.599108 7.385297 6.898231 5.652407 22 H 4.963492 6.377101 6.800523 6.078155 4.706984 23 H 3.282892 4.505512 4.655320 3.856027 2.461346 24 H 2.164171 2.690096 3.203126 2.644627 2.141329 25 H 1.102681 2.151967 2.760293 3.176672 2.659007 26 H 2.153228 1.101528 2.180483 3.390742 3.845139 27 H 3.473856 2.165011 1.096508 1.997321 3.281566 28 H 2.724383 3.274407 2.712497 2.067518 1.104650 29 H 4.399306 4.628208 3.771970 2.402636 1.921330 30 H 2.970825 2.863799 2.190612 2.786135 2.904278 31 H 3.644036 2.794156 2.170770 3.395631 4.086464 32 H 5.796585 5.976983 4.909441 4.655449 4.442176 33 H 6.726829 6.279378 5.237990 5.814659 6.270159 34 H 3.230173 1.957121 2.656082 3.357862 4.167520 35 H 1.947822 2.989130 4.293493 4.460096 3.905862 11 12 13 14 15 11 O 0.000000 12 C 4.325508 0.000000 13 O 4.564108 1.443925 0.000000 14 P 5.175355 2.665087 1.594437 0.000000 15 O 5.963337 3.924393 2.575988 1.473062 0.000000 16 O 4.225443 2.986200 2.473760 1.619627 2.657956 17 O 6.329319 3.085345 2.585757 1.626886 2.606976 18 O 4.448275 3.789066 4.827563 6.283914 7.332383 19 O 4.853239 4.441859 5.798429 6.843543 8.190156 20 H 4.891278 8.013584 8.842466 9.440966 10.513330 21 H 5.690523 7.977530 8.982643 9.524406 10.747824 22 H 4.497325 7.280825 8.069810 8.424957 9.540990 23 H 2.429136 5.159239 5.868877 6.331785 7.433155 24 H 2.619994 4.411795 5.290854 6.388127 7.446679 25 H 3.959302 2.870499 4.166853 4.972058 6.371170 26 H 5.168029 2.684823 4.023244 5.344129 6.577645 27 H 4.261828 2.129727 2.577873 4.158024 4.978076 28 H 2.057039 2.816758 3.342694 3.828012 4.983061 29 H 0.971704 4.319240 4.243321 4.691736 5.294221 30 H 4.151859 1.092248 2.088282 2.731805 4.160591 31 H 5.361755 1.095019 2.065151 3.188904 4.389444 32 H 4.873515 3.888814 3.354385 2.172718 2.911126 33 H 7.168052 3.773076 3.109913 2.157867 2.635839 34 H 5.101378 3.962962 4.872096 6.417909 7.360054 35 H 4.761985 5.143111 6.422819 7.483524 8.781936 16 17 18 19 20 16 O 0.000000 17 O 2.497279 0.000000 18 O 6.234761 6.866909 0.000000 19 O 6.319665 7.012421 2.806825 0.000000 20 H 8.210645 10.105750 6.560655 5.254529 0.000000 21 H 8.289017 9.910510 6.734455 4.741732 1.764988 22 H 7.057329 8.954436 6.685544 5.049877 1.780953 23 H 5.082649 7.015946 4.965699 3.923377 3.132398 24 H 5.740903 7.187027 2.475708 2.804218 4.290948 25 H 4.360789 5.114175 3.320817 2.023962 5.764937 26 H 5.456422 5.471479 2.081807 2.646287 7.447358 27 H 4.592594 4.961837 2.592425 4.574837 8.037993 28 H 2.795009 4.621898 4.206441 4.022397 5.622754 29 H 3.789235 5.998220 5.016113 5.638681 5.753689 30 H 2.530965 2.924757 4.215608 4.172440 7.501041 31 H 3.799187 3.152006 4.010926 4.639847 8.770382 32 H 0.972037 2.712837 7.159812 7.043307 8.628857 33 H 3.316812 0.972542 7.526458 7.832453 11.059022 34 H 6.601396 7.002283 0.969054 3.647622 7.487840 35 H 6.859901 7.789938 2.981572 0.980357 4.513587 21 22 23 24 25 21 H 0.000000 22 H 1.783403 0.000000 23 H 3.451357 2.257659 0.000000 24 H 4.785560 4.441693 2.767729 0.000000 25 H 5.357349 5.018034 3.342192 3.057299 0.000000 26 H 7.204239 7.115618 5.352432 3.714354 2.449055 27 H 8.312344 7.760843 5.611044 3.849223 3.799407 28 H 5.802422 4.741380 2.550168 3.062091 2.425736 29 H 6.570794 5.261316 3.224608 3.486341 4.519720 30 H 7.327516 6.580282 4.559982 4.371283 2.295023 31 H 8.593156 8.057819 6.026501 5.106114 3.277238 32 H 8.656259 7.341024 5.538690 6.534862 5.052138 33 H 10.873126 9.924274 7.967393 8.022394 5.991098 34 H 7.696008 7.640639 5.866543 3.353109 4.064567 35 H 4.121190 4.587864 3.704127 2.472571 2.736087 26 27 28 29 30 26 H 0.000000 27 H 2.608217 0.000000 28 H 4.034222 3.694814 0.000000 29 H 5.609548 4.322254 2.305154 0.000000 30 H 3.011577 3.060903 2.283424 4.215429 0.000000 31 H 2.471696 2.477098 3.815745 5.399620 1.773484 32 H 6.321244 5.561917 3.502743 4.400490 3.333236 33 H 6.096851 5.469592 5.537782 6.781862 3.787321 34 H 2.306184 2.405087 4.869160 5.550838 4.595169 35 H 3.413260 5.037113 4.328003 5.637562 4.893826 31 32 33 34 35 31 H 0.000000 32 H 4.616851 0.000000 33 H 3.670198 3.446362 0.000000 34 H 4.027036 7.554422 7.561129 0.000000 35 H 5.450953 7.579059 8.632636 3.881900 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.837660 -2.290663 -0.575033 2 6 0 4.053222 -1.008160 -0.358947 3 8 0 4.617074 0.085810 -0.307084 4 7 0 2.701294 -1.149485 -0.225391 5 6 0 1.871821 -0.065603 0.305189 6 6 0 1.512707 1.011626 -0.741967 7 6 0 0.650544 2.085597 -0.043846 8 6 0 -0.592958 1.454416 0.621813 9 8 0 -0.235509 0.346933 1.447177 10 6 0 0.559657 -0.654603 0.837171 11 8 0 0.865661 -1.611073 1.809180 12 6 0 -1.688690 1.100237 -0.389480 13 8 0 -2.835581 0.623642 0.347011 14 15 0 -3.782251 -0.537772 -0.198115 15 8 0 -4.935740 -0.832794 0.669258 16 8 0 -2.696162 -1.709949 -0.461944 17 8 0 -4.174532 -0.144810 -1.727316 18 8 0 1.481578 2.704977 0.926281 19 8 0 2.610649 1.593591 -1.390676 20 1 0 5.439965 -2.491433 0.317430 21 1 0 5.526813 -2.145338 -1.411111 22 1 0 4.203618 -3.158988 -0.776924 23 1 0 2.355865 -2.084713 -0.049761 24 1 0 2.390767 0.412496 1.143156 25 1 0 0.889816 0.535730 -1.517489 26 1 0 0.335620 2.813417 -0.808350 27 1 0 -1.025256 2.177337 1.323835 28 1 0 -0.004864 -1.122082 0.010714 29 1 0 0.021487 -1.930114 2.169446 30 1 0 -1.358967 0.341272 -1.102403 31 1 0 -1.991039 1.991238 -0.949631 32 1 0 -3.106044 -2.488334 -0.875428 33 1 0 -5.086676 0.191464 -1.754739 34 1 0 1.007304 3.462863 1.300097 35 1 0 3.423009 1.360467 -0.893860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6401461 0.1718149 0.1558668 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1825.2761582904 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65575585 A.U. after 11 cycles Convg = 0.7708D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000798464 RMS 0.000205443 Step number 59 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.26D-01 RLast= 1.25D-01 DXMaxT set to 1.25D-01 Eigenvalues --- -0.01357 -0.00003 0.00000 0.00000 0.00113 Eigenvalues --- 0.00164 0.00333 0.00438 0.00575 0.00850 Eigenvalues --- 0.00973 0.01179 0.01446 0.01528 0.01615 Eigenvalues --- 0.02208 0.02764 0.03122 0.03582 0.04123 Eigenvalues --- 0.04528 0.04821 0.04841 0.05055 0.05431 Eigenvalues --- 0.05611 0.05861 0.06122 0.06437 0.06580 Eigenvalues --- 0.06657 0.07000 0.07280 0.07448 0.07875 Eigenvalues --- 0.09095 0.10402 0.11095 0.11464 0.12112 Eigenvalues --- 0.13340 0.13494 0.14288 0.14796 0.14997 Eigenvalues --- 0.15612 0.15877 0.16001 0.16042 0.16124 Eigenvalues --- 0.16240 0.16557 0.16780 0.17244 0.18052 Eigenvalues --- 0.19094 0.19711 0.20242 0.20585 0.23192 Eigenvalues --- 0.23622 0.24985 0.25211 0.25967 0.26263 Eigenvalues --- 0.27145 0.27796 0.28085 0.29030 0.33074 Eigenvalues --- 0.34059 0.34210 0.34264 0.34316 0.34337 Eigenvalues --- 0.34409 0.34523 0.34650 0.34691 0.34880 Eigenvalues --- 0.38056 0.39271 0.39952 0.41926 0.42327 Eigenvalues --- 0.43008 0.44745 0.50828 0.51016 0.51553 Eigenvalues --- 0.53018 0.60124 0.62331 0.64423 0.75686 Eigenvalues --- 0.77120 0.92281 0.96910 1.007301000.00000 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 Eigenvalue 1 out of range, new value = 0.013566 Eigenvector: 1 R1 0.22121 R2 -0.02459 R3 0.01135 R4 -0.01250 R5 -0.10303 R6 0.05237 R7 -0.07255 R8 0.01437 R9 -0.06502 R10 -0.00523 R11 -0.00175 R12 -0.00791 R13 -0.03005 R14 -0.01283 R15 -0.01330 R16 0.01466 R17 -0.02772 R18 0.02026 R19 -0.02278 R20 0.02356 R21 0.03514 R22 -0.08031 R23 0.02765 R24 -0.02422 R25 0.12941 R26 0.01549 R27 -0.02600 R28 0.21452 R29 0.11314 R30 -0.13533 R31 -0.12982 R32 0.29361 R33 0.23923 R34 -0.00308 R35 -0.03249 A1 0.01706 A2 -0.00261 A3 -0.02002 A4 0.00904 A5 0.00571 A6 -0.00762 A7 0.04112 A8 -0.03275 A9 -0.00836 A10 -0.08925 A11 0.03278 A12 0.04129 A13 -0.01639 A14 0.04067 A15 -0.00046 A16 -0.04421 A17 -0.01064 A18 0.03340 A19 0.00639 A20 -0.03688 A21 -0.02053 A22 0.03174 A23 0.02120 A24 0.00013 A25 0.04474 A26 -0.00792 A27 0.02053 A28 -0.00207 A29 -0.02511 A30 -0.02878 A31 -0.03707 A32 0.04964 A33 0.00649 A34 0.01553 A35 0.04234 A36 -0.08034 A37 -0.02677 A38 -0.02136 A39 -0.10029 A40 -0.01155 A41 0.06697 A42 0.05140 A43 0.01497 A44 -0.08464 A45 0.12172 A46 -0.06790 A47 -0.01217 A48 0.06762 A49 -0.10558 A50 -0.00566 A51 0.12236 A52 -0.04243 A53 0.15095 A54 -0.08593 A55 -0.06821 A56 0.17145 A57 -0.14384 A58 0.09789 A59 0.05182 A60 0.00410 A61 0.06945 D1 0.00812 D2 0.00642 D3 -0.01068 D4 -0.01238 D5 0.01432 D6 0.01262 D7 0.09231 D8 0.11013 D9 0.09051 D10 0.10833 D11 0.00688 D12 -0.03132 D13 0.03227 D14 -0.01235 D15 -0.05055 D16 0.01304 D17 0.04203 D18 0.06246 D19 0.02453 D20 0.03216 D21 0.05260 D22 0.01466 D23 0.02242 D24 0.04285 D25 0.00491 D26 -0.08801 D27 -0.09547 D28 -0.04518 D29 -0.11086 D30 -0.11832 D31 -0.06803 D32 -0.12918 D33 -0.13665 D34 -0.08636 D35 0.01317 D36 0.03149 D37 0.00422 D38 0.03364 D39 0.05197 D40 0.02469 D41 0.00341 D42 0.02173 D43 -0.00554 D44 -0.02394 D45 -0.01787 D46 0.02503 D47 -0.05328 D48 -0.08406 D49 -0.01879 D50 -0.07065 D51 -0.10142 D52 -0.03616 D53 -0.01586 D54 -0.04663 D55 0.01863 D56 -0.04149 D57 0.00673 D58 -0.04625 D59 -0.00133 D60 0.04793 D61 -0.01522 D62 0.11421 D63 -0.00938 D64 0.05188 D65 0.11072 D66 -0.01287 D67 0.04839 D68 0.09888 D69 -0.02471 D70 0.03655 D71 0.10878 D72 0.01550 D73 0.10286 D74 -0.10472 D75 -0.06060 D76 -0.17172 D77 0.02053 D78 0.05664 D79 0.02585 D80 -0.12080 D81 -0.11904 D82 0.00525 D83 0.09650 D84 0.07305 D85 0.00790 D86 -0.13568 D87 -0.13599 D88 -0.22344 Eigenvalue 2 out of range, new value = 0.000100 Eigenvector: 1 R1 -0.02408 R2 0.00107 R3 0.00051 R4 0.00246 R5 0.00688 R6 -0.00762 R7 -0.00751 R8 -0.00113 R9 0.00005 R10 -0.00420 R11 0.00069 R12 0.00988 R13 0.01095 R14 -0.00045 R15 0.00546 R16 -0.00785 R17 0.00077 R18 0.00389 R19 -0.00470 R20 0.00118 R21 0.01023 R22 0.00111 R23 -0.00662 R24 -0.00044 R25 -0.02456 R26 0.00267 R27 -0.00221 R28 0.04236 R29 -0.01039 R30 -0.03877 R31 -0.01999 R32 -0.02026 R33 -0.01406 R34 -0.00018 R35 0.00466 A1 0.02016 A2 -0.00355 A3 -0.00174 A4 0.00317 A5 -0.01085 A6 -0.00678 A7 0.00651 A8 0.00302 A9 -0.00948 A10 0.00055 A11 -0.02478 A12 -0.02015 A13 -0.00488 A14 -0.00938 A15 0.01745 A16 -0.00504 A17 -0.01738 A18 0.02039 A19 0.00383 A20 0.00097 A21 -0.01141 A22 -0.01967 A23 0.00983 A24 0.01737 A25 0.03426 A26 0.00766 A27 0.00086 A28 -0.01592 A29 -0.01182 A30 -0.01385 A31 -0.00705 A32 -0.00853 A33 0.00077 A34 0.00641 A35 0.02004 A36 -0.00955 A37 -0.01842 A38 -0.00109 A39 -0.02205 A40 -0.00805 A41 0.01479 A42 0.02144 A43 -0.00516 A44 -0.01829 A45 0.01066 A46 -0.00453 A47 -0.00125 A48 0.02273 A49 -0.01843 A50 -0.00954 A51 -0.05945 A52 0.03899 A53 -0.02317 A54 -0.02443 A55 -0.02032 A56 0.02421 A57 -0.00614 A58 0.00943 A59 0.01997 A60 0.00358 A61 0.04176 D1 -0.00987 D2 -0.02860 D3 -0.02286 D4 -0.04159 D5 -0.01046 D6 -0.02920 D7 0.01493 D8 0.11377 D9 -0.00412 D10 0.09471 D11 -0.00512 D12 -0.02137 D13 0.00782 D14 -0.10402 D15 -0.12028 D16 -0.09108 D17 -0.04865 D18 -0.07076 D19 -0.05624 D20 -0.03016 D21 -0.05227 D22 -0.03775 D23 -0.04230 D24 -0.06441 D25 -0.04989 D26 -0.02674 D27 -0.03058 D28 -0.00591 D29 -0.04165 D30 -0.04549 D31 -0.02081 D32 -0.05401 D33 -0.05784 D34 -0.03317 D35 0.05667 D36 0.06186 D37 0.05016 D38 0.06626 D39 0.07145 D40 0.05975 D41 0.05037 D42 0.05556 D43 0.04386 D44 0.21837 D45 0.20849 D46 0.21982 D47 -0.04070 D48 -0.03663 D49 -0.01996 D50 -0.06192 D51 -0.05785 D52 -0.04118 D53 -0.02573 D54 -0.02166 D55 -0.00499 D56 -0.10462 D57 -0.06740 D58 -0.10276 D59 -0.00507 D60 -0.01720 D61 -0.01395 D62 -0.16847 D63 -0.20113 D64 -0.18509 D65 -0.15710 D66 -0.18977 D67 -0.17373 D68 -0.17882 D69 -0.21148 D70 -0.19544 D71 0.05946 D72 0.04107 D73 0.05595 D74 0.05474 D75 0.06008 D76 0.02821 D77 -0.03868 D78 -0.02340 D79 -0.03291 D80 0.29412 D81 0.31304 D82 0.33468 D83 -0.02295 D84 -0.04246 D85 -0.05639 D86 -0.13799 D87 -0.08868 D88 -0.10414 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.28551 1.27211 -0.55763 Cosine: 0.962 > 0.500 Length: 0.921 GDIIS step was calculated using 3 of the last 16 vectors. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.248 Iteration 1 RMS(Cart)= 0.03400395 RMS(Int)= 0.00039228 Iteration 2 RMS(Cart)= 0.00080189 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87018 -0.00043 -0.00012 -0.00740 -0.00753 2.86265 R2 2.06972 0.00010 0.00004 0.00052 0.00056 2.07028 R3 2.06584 -0.00006 -0.00002 -0.00019 -0.00021 2.06564 R4 2.06729 0.00006 0.00002 0.00036 0.00038 2.06767 R5 2.32781 -0.00002 0.00003 0.00382 0.00385 2.33166 R6 2.58106 -0.00074 -0.00013 -0.00243 -0.00257 2.57850 R7 2.76723 0.00036 0.00027 0.00139 0.00166 2.76890 R8 1.91303 -0.00016 0.00000 -0.00080 -0.00080 1.91223 R9 2.91895 0.00011 -0.00019 0.00220 0.00201 2.92096 R10 2.89794 -0.00032 -0.00014 -0.00002 -0.00017 2.89777 R11 2.07015 -0.00010 -0.00007 -0.00036 -0.00043 2.06973 R12 2.91784 0.00012 0.00006 -0.00084 -0.00078 2.91707 R13 2.64898 0.00006 0.00007 0.00139 0.00146 2.65044 R14 2.08377 0.00013 0.00006 0.00058 0.00064 2.08441 R15 2.92009 0.00002 -0.00005 0.00129 0.00124 2.92134 R16 2.68274 0.00028 0.00008 -0.00046 -0.00038 2.68236 R17 2.08159 -0.00003 -0.00005 0.00078 0.00074 2.08232 R18 2.69610 -0.00019 0.00009 -0.00128 -0.00119 2.69491 R19 2.89615 -0.00038 -0.00038 0.00052 0.00014 2.89629 R20 2.07210 -0.00004 -0.00000 -0.00077 -0.00078 2.07132 R21 2.67746 -0.00038 -0.00025 -0.00005 -0.00030 2.67717 R22 2.64107 -0.00014 -0.00001 0.00197 0.00196 2.64304 R23 2.08749 0.00001 0.00020 -0.00166 -0.00146 2.08602 R24 1.83625 0.00006 0.00001 0.00072 0.00074 1.83699 R25 2.72862 0.00018 -0.00002 -0.00413 -0.00414 2.72448 R26 2.06405 -0.00002 0.00005 -0.00036 -0.00030 2.06375 R27 2.06929 0.00013 0.00001 0.00139 0.00140 2.07068 R28 3.01305 -0.00013 -0.00050 0.00124 0.00074 3.01379 R29 2.78368 -0.00011 -0.00002 -0.00281 -0.00282 2.78086 R30 3.06065 0.00070 0.00028 0.00161 0.00189 3.06254 R31 3.07437 0.00011 0.00030 0.00025 0.00055 3.07492 R32 1.83688 -0.00047 -0.00018 -0.00776 -0.00794 1.82894 R33 1.83784 -0.00053 -0.00014 -0.00716 -0.00730 1.83054 R34 1.83125 0.00010 0.00002 0.00017 0.00019 1.83144 R35 1.85261 -0.00013 -0.00002 0.00119 0.00117 1.85378 A1 1.89957 -0.00002 -0.00015 -0.00032 -0.00048 1.89909 A2 1.89879 -0.00002 0.00004 -0.00080 -0.00076 1.89803 A3 1.97921 0.00012 0.00014 0.00152 0.00166 1.98087 A4 1.87643 -0.00002 -0.00003 -0.00111 -0.00114 1.87529 A5 1.90033 -0.00004 -0.00004 0.00086 0.00082 1.90115 A6 1.90683 -0.00002 0.00003 -0.00028 -0.00025 1.90657 A7 2.11704 -0.00004 0.00000 -0.00148 -0.00148 2.11556 A8 2.02390 0.00007 0.00010 0.00257 0.00267 2.02657 A9 2.14224 -0.00003 -0.00010 -0.00109 -0.00119 2.14105 A10 2.11708 0.00022 -0.00027 0.00140 0.00112 2.11820 A11 2.03790 -0.00042 -0.00067 0.00123 0.00054 2.03844 A12 2.01270 0.00015 -0.00016 0.00329 0.00312 2.01582 A13 1.98478 0.00020 -0.00002 -0.00101 -0.00103 1.98375 A14 1.90295 -0.00020 -0.00009 0.00071 0.00063 1.90358 A15 1.90907 -0.00004 -0.00008 -0.00049 -0.00056 1.90851 A16 1.87979 0.00002 0.00028 -0.00041 -0.00013 1.87966 A17 1.90111 -0.00002 -0.00021 0.00269 0.00249 1.90360 A18 1.88347 0.00003 0.00012 -0.00156 -0.00144 1.88203 A19 1.88428 -0.00007 -0.00002 0.00026 0.00024 1.88452 A20 2.00552 0.00012 -0.00009 0.00111 0.00102 2.00654 A21 1.88298 -0.00002 -0.00007 -0.00091 -0.00098 1.88200 A22 1.93673 0.00002 0.00004 0.00144 0.00147 1.93820 A23 1.87838 0.00006 0.00010 0.00045 0.00054 1.87892 A24 1.87146 -0.00012 0.00006 -0.00244 -0.00239 1.86907 A25 1.93906 -0.00013 0.00007 -0.00158 -0.00151 1.93756 A26 1.86040 0.00023 0.00035 0.00025 0.00060 1.86099 A27 1.88117 0.00008 0.00003 0.00068 0.00071 1.88188 A28 1.93361 -0.00009 -0.00014 -0.00099 -0.00114 1.93247 A29 1.91643 -0.00003 -0.00014 0.00049 0.00035 1.91679 A30 1.93196 -0.00005 -0.00015 0.00118 0.00104 1.93299 A31 1.94407 -0.00007 0.00007 0.00085 0.00092 1.94499 A32 1.96654 0.00061 0.00037 0.00343 0.00380 1.97033 A33 1.90050 -0.00022 0.00001 -0.00409 -0.00408 1.89642 A34 1.96218 -0.00026 -0.00044 0.00026 -0.00019 1.96200 A35 1.81334 0.00008 0.00002 -0.00203 -0.00200 1.81133 A36 1.86812 -0.00021 -0.00007 0.00089 0.00083 1.86894 A37 2.02667 0.00013 -0.00009 -0.00088 -0.00097 2.02570 A38 1.93699 -0.00003 0.00005 -0.00127 -0.00122 1.93577 A39 1.89312 0.00015 -0.00010 0.00462 0.00452 1.89764 A40 1.91801 0.00001 -0.00013 0.00074 0.00061 1.91861 A41 1.88306 -0.00006 0.00021 -0.00164 -0.00143 1.88162 A42 1.91182 -0.00002 -0.00011 -0.00203 -0.00214 1.90968 A43 1.92049 -0.00005 0.00010 -0.00041 -0.00032 1.92017 A44 1.86747 -0.00006 0.00015 0.00083 0.00098 1.86845 A45 1.88346 -0.00080 -0.00068 -0.00760 -0.00828 1.87517 A46 1.95569 0.00042 -0.00007 0.00343 0.00336 1.95905 A47 1.92508 -0.00029 0.00034 -0.00173 -0.00139 1.92369 A48 1.92127 0.00027 0.00003 0.00301 0.00305 1.92432 A49 1.88618 0.00047 0.00024 0.00344 0.00367 1.88984 A50 1.89111 -0.00006 0.00016 -0.00047 -0.00032 1.89079 A51 2.13843 0.00058 0.00050 -0.00395 -0.00345 2.13498 A52 1.99270 -0.00012 0.00015 -0.00048 -0.00033 1.99237 A53 1.75659 0.00053 0.00016 -0.00228 -0.00212 1.75447 A54 1.86354 -0.00016 -0.00013 0.00574 0.00562 1.86916 A55 2.06698 -0.00002 -0.00007 0.00476 0.00470 2.07168 A56 1.99657 -0.00035 -0.00035 -0.00924 -0.00959 1.98699 A57 1.75523 0.00022 0.00028 0.00292 0.00320 1.75843 A58 1.94558 -0.00014 0.00021 -0.00573 -0.00552 1.94006 A59 1.91364 -0.00032 -0.00051 -0.00406 -0.00458 1.90907 A60 1.89476 0.00023 0.00017 0.00054 0.00071 1.89548 A61 1.89208 0.00024 0.00040 -0.00239 -0.00199 1.89009 D1 1.20276 -0.00003 -0.00073 -0.00407 -0.00480 1.19796 D2 -1.93654 0.00000 -0.00102 -0.00292 -0.00393 -1.94048 D3 -0.83695 0.00001 -0.00064 -0.00212 -0.00276 -0.83970 D4 2.30694 0.00005 -0.00092 -0.00097 -0.00189 2.30504 D5 -2.96255 -0.00002 -0.00080 -0.00220 -0.00300 -2.96555 D6 0.18133 0.00001 -0.00108 -0.00105 -0.00213 0.17920 D7 2.87790 0.00002 -0.00092 0.00440 0.00348 2.88138 D8 0.25760 0.00009 0.00140 -0.00892 -0.00752 0.25008 D9 -0.26136 0.00006 -0.00121 0.00557 0.00435 -0.25701 D10 -2.88166 0.00012 0.00111 -0.00776 -0.00664 -2.88831 D11 1.42027 0.00026 0.00169 0.00356 0.00525 1.42552 D12 -2.76514 0.00028 0.00197 0.00289 0.00486 -2.76029 D13 -0.70926 0.00018 0.00203 0.00114 0.00316 -0.70610 D14 -2.23559 0.00004 -0.00074 0.01614 0.01540 -2.22019 D15 -0.13783 0.00005 -0.00046 0.01547 0.01501 -0.12281 D16 1.91806 -0.00004 -0.00040 0.01372 0.01332 1.93137 D17 -3.13561 -0.00008 -0.00025 0.00095 0.00070 -3.13491 D18 -0.96406 -0.00002 -0.00029 0.00383 0.00354 -0.96052 D19 1.12223 -0.00011 -0.00032 0.00077 0.00045 1.12268 D20 1.03679 0.00003 -0.00033 0.00098 0.00065 1.03743 D21 -3.07485 0.00009 -0.00036 0.00385 0.00349 -3.07136 D22 -0.98855 0.00001 -0.00040 0.00080 0.00040 -0.98816 D23 -1.00167 -0.00001 -0.00052 0.00162 0.00110 -1.00057 D24 1.16987 0.00005 -0.00055 0.00449 0.00394 1.17381 D25 -3.02701 -0.00003 -0.00059 0.00143 0.00085 -3.02617 D26 3.06915 -0.00016 -0.00002 -0.00042 -0.00044 3.06871 D27 1.00343 -0.00016 -0.00024 -0.00052 -0.00076 1.00268 D28 -1.09673 -0.00020 -0.00021 -0.00331 -0.00352 -1.10026 D29 -1.05274 -0.00002 0.00008 -0.00147 -0.00139 -1.05413 D30 -3.11846 -0.00003 -0.00014 -0.00157 -0.00171 -3.12016 D31 1.06456 -0.00006 -0.00011 -0.00436 -0.00447 1.06009 D32 0.99719 -0.00002 0.00005 0.00065 0.00070 0.99790 D33 -1.06853 -0.00002 -0.00017 0.00055 0.00039 -1.06814 D34 3.11449 -0.00006 -0.00014 -0.00223 -0.00238 3.11211 D35 -0.97119 -0.00001 0.00037 0.00054 0.00091 -0.97028 D36 1.13703 -0.00005 0.00045 -0.00142 -0.00097 1.13606 D37 -3.07152 0.00006 0.00048 0.00045 0.00093 -3.07059 D38 3.09976 -0.00012 0.00047 -0.00205 -0.00158 3.09818 D39 -1.07521 -0.00017 0.00055 -0.00401 -0.00346 -1.07867 D40 0.99943 -0.00006 0.00058 -0.00214 -0.00156 0.99786 D41 1.05716 -0.00004 0.00033 -0.00017 0.00016 1.05732 D42 -3.11781 -0.00008 0.00041 -0.00213 -0.00172 -3.11953 D43 -1.04317 0.00003 0.00043 -0.00025 0.00018 -1.04299 D44 -0.24423 0.00000 0.00094 -0.02147 -0.02053 -0.26476 D45 1.89944 0.00001 0.00088 -0.01914 -0.01826 1.88118 D46 -2.33691 0.00003 0.00105 -0.01926 -0.01822 -2.35513 D47 0.88591 0.00007 -0.00009 0.00099 0.00091 0.88682 D48 -1.33794 -0.00003 0.00014 -0.00284 -0.00270 -1.34064 D49 2.87547 0.00000 -0.00001 -0.00336 -0.00337 2.87210 D50 -1.17859 -0.00008 -0.00047 0.00232 0.00185 -1.17674 D51 2.88075 -0.00017 -0.00024 -0.00152 -0.00176 2.87899 D52 0.81097 -0.00014 -0.00039 -0.00203 -0.00242 0.80854 D53 2.96524 0.00007 -0.00009 0.00116 0.00107 2.96630 D54 0.74139 -0.00003 0.00014 -0.00268 -0.00255 0.73884 D55 -1.32839 0.00000 -0.00002 -0.00319 -0.00321 -1.33160 D56 3.01101 0.00009 -0.00161 0.01103 0.00943 3.02044 D57 -1.16047 0.00002 -0.00140 0.00871 0.00731 -1.15315 D58 0.96984 -0.00012 -0.00177 0.00946 0.00769 0.97753 D59 -0.91637 -0.00018 -0.00005 -0.00283 -0.00287 -0.91925 D60 1.30983 0.00039 0.00016 0.00272 0.00287 1.31270 D61 -2.95964 0.00007 -0.00011 0.00272 0.00261 -2.95703 D62 -3.06140 0.00022 -0.00177 0.01870 0.01693 -3.04447 D63 1.10381 0.00015 -0.00130 0.01790 0.01660 1.12042 D64 -1.00455 0.00015 -0.00169 0.01740 0.01571 -0.98884 D65 1.00755 0.00001 -0.00181 0.01449 0.01267 1.02022 D66 -1.11041 -0.00005 -0.00135 0.01368 0.01234 -1.09808 D67 3.06440 -0.00006 -0.00173 0.01318 0.01145 3.07585 D68 -0.97278 0.00017 -0.00158 0.01626 0.01468 -0.95810 D69 -3.09075 0.00010 -0.00111 0.01546 0.01435 -3.07640 D70 1.08407 0.00010 -0.00150 0.01496 0.01346 1.09753 D71 1.01533 0.00014 -0.00006 0.00267 0.00262 1.01795 D72 3.08713 0.00027 -0.00003 0.00656 0.00653 3.09366 D73 -1.10560 0.00016 0.00015 0.00393 0.00408 -1.10152 D74 3.08227 -0.00004 -0.00111 -0.00227 -0.00339 3.07888 D75 0.98267 -0.00006 -0.00123 -0.00244 -0.00367 0.97900 D76 -1.10229 0.00003 -0.00128 0.00124 -0.00004 -1.10233 D77 -2.52179 0.00004 -0.00357 0.05816 0.05459 -2.46720 D78 -0.38257 0.00021 -0.00408 0.05938 0.05529 -0.32728 D79 1.67968 0.00056 -0.00373 0.06253 0.05881 1.73850 D80 -3.09090 0.00033 0.00346 -0.01176 -0.00830 -3.09920 D81 0.95868 0.00004 0.00334 -0.01577 -0.01244 0.94624 D82 -0.86639 -0.00034 0.00301 -0.01967 -0.01666 -0.88305 D83 -3.05925 0.00011 0.00087 0.00785 0.00872 -3.05053 D84 1.03985 -0.00014 0.00059 0.00737 0.00795 1.04781 D85 -1.14815 0.00015 0.00085 0.01406 0.01491 -1.13324 D86 -1.81454 0.00033 -0.00314 0.01325 0.01011 -1.80443 D87 0.40768 -0.00020 -0.00330 0.01051 0.00722 0.41489 D88 2.64259 -0.00028 -0.00338 0.01309 0.00970 2.65229 Item Value Threshold Converged? Maximum Force 0.000798 0.002500 YES RMS Force 0.000205 0.001667 YES Maximum Displacement 0.167930 0.010000 NO RMS Displacement 0.034150 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514848 0.000000 3 O 2.398832 1.233861 0.000000 4 N 2.444620 1.364482 2.280782 0.000000 5 C 3.809230 2.467764 2.816452 1.465236 0.000000 6 C 4.687347 3.271137 3.274409 2.520699 1.545704 7 C 6.078069 4.611696 4.452747 3.835453 2.498941 8 C 6.701244 5.348517 5.465919 4.283001 2.911528 9 O 6.062841 4.845292 5.163133 3.696461 2.430888 10 C 4.791830 3.708828 4.278729 2.442606 1.533435 11 O 4.686809 3.905072 4.630471 2.784887 2.384274 12 C 7.358011 6.121275 6.394366 4.938950 3.812690 13 O 8.268270 7.122380 7.506010 5.851744 4.761348 14 P 8.773335 7.823383 8.400256 6.483101 5.663467 15 O 9.936834 9.027132 9.625239 7.674956 6.834136 16 O 7.498494 6.727224 7.476909 5.369675 4.843162 17 O 9.288292 8.353252 8.895224 7.069678 6.350680 18 O 6.201551 4.697886 4.267629 4.204579 2.866451 19 O 4.548397 3.153315 2.744654 2.981865 2.487260 20 H 1.095544 2.136629 2.771154 3.096618 4.314976 21 H 1.093088 2.134028 2.646587 3.218220 4.538290 22 H 1.094165 2.193984 3.303953 2.568941 4.023341 23 H 2.544096 2.032387 3.145611 1.011909 2.108889 24 H 4.029148 2.652554 2.673031 2.099983 1.095252 25 H 4.943325 3.708622 3.952487 2.791191 2.156378 26 H 6.808549 5.354147 5.107530 4.653339 3.449482 27 H 7.606161 6.222680 6.229265 5.227151 3.798531 28 H 5.017264 4.078182 4.789869 2.719530 2.173448 29 H 5.562043 4.851735 5.597677 3.684926 3.225201 30 H 6.759764 5.639460 6.052709 4.421962 3.556002 31 H 8.061120 6.769948 6.907068 5.688043 4.548323 32 H 7.867211 7.247249 8.087678 5.909562 5.571017 33 H 10.248593 9.290387 9.798284 8.008693 7.233293 34 H 7.159999 5.660015 5.198378 5.144419 3.764844 35 H 3.938174 2.523684 1.859208 2.705097 2.427965 6 7 8 9 10 6 C 0.000000 7 C 1.543645 0.000000 8 C 2.546391 1.545905 0.000000 9 O 2.879108 2.456662 1.426087 0.000000 10 C 2.486288 2.880984 2.411664 1.416696 0.000000 11 O 3.719829 4.144655 3.595586 2.274916 1.398636 12 C 3.226166 2.565567 1.532650 2.459582 3.104677 13 O 4.502787 3.795278 2.398349 2.832863 3.665854 14 P 5.531772 5.140832 3.823136 3.959983 4.419275 15 O 6.843608 6.328648 4.885149 4.867876 5.466864 16 O 4.984768 5.036829 3.891562 3.631876 3.563608 17 O 5.887943 5.594124 4.573162 5.049580 5.358782 18 O 2.377312 1.419446 2.440808 2.961976 3.485380 19 O 1.402551 2.430085 3.786746 4.209541 3.773141 20 H 5.368783 6.635495 7.214064 6.444832 5.240444 21 H 5.145693 6.593716 7.379707 6.894235 5.650111 22 H 4.962765 6.377114 6.799862 6.079980 4.709336 23 H 3.280049 4.505449 4.654452 3.859749 2.464902 24 H 2.166774 2.692647 3.202248 2.642106 2.140010 25 H 1.103021 2.152265 2.759396 3.176704 2.658794 26 H 2.153685 1.101919 2.181614 3.391790 3.846439 27 H 3.470264 2.162260 1.096097 1.994970 3.278853 28 H 2.722813 3.271800 2.707024 2.065265 1.103875 29 H 4.402304 4.630045 3.768956 2.401294 1.923184 30 H 2.987461 2.878546 2.192936 2.783098 2.902527 31 H 3.638454 2.790936 2.170380 3.395324 4.083040 32 H 5.750767 5.930461 4.844751 4.545283 4.326558 33 H 6.726405 6.297761 5.239748 5.783807 6.222166 34 H 3.230932 1.957492 2.652426 3.351248 4.163698 35 H 1.947620 2.982026 4.288203 4.457180 3.908454 11 12 13 14 15 11 O 0.000000 12 C 4.322831 0.000000 13 O 4.564940 1.441734 0.000000 14 P 5.109920 2.661031 1.594830 0.000000 15 O 5.909773 3.919760 2.574821 1.471569 0.000000 16 O 4.097453 2.972849 2.472657 1.620628 2.661271 17 O 6.255538 3.096186 2.591695 1.627179 2.597946 18 O 4.452967 3.790678 4.815621 6.259793 7.304721 19 O 4.859686 4.447180 5.801902 6.838576 8.184626 20 H 4.896765 8.015709 8.850170 9.402972 10.483122 21 H 5.694454 7.977606 8.990905 9.500546 10.731325 22 H 4.505536 7.283219 8.083900 8.395974 9.523313 23 H 2.442253 5.157996 5.879120 6.293266 7.407914 24 H 2.623649 4.413728 5.288546 6.347956 7.410231 25 H 3.961024 2.875598 4.176714 4.971368 6.372641 26 H 5.171698 2.689486 4.017885 5.347763 6.575418 27 H 4.259263 2.130118 2.561484 4.132692 4.950891 28 H 2.057115 2.812978 3.352660 3.789836 4.960716 29 H 0.972093 4.313072 4.241696 4.615451 5.231219 30 H 4.144469 1.092088 2.088410 2.719168 4.149704 31 H 5.358014 1.095758 2.066477 3.213584 4.407036 32 H 4.716989 3.869420 3.347432 2.166883 2.912243 33 H 7.096095 3.777476 3.106085 2.152257 2.620150 34 H 5.100078 3.961643 4.851400 6.391219 7.326259 35 H 4.771108 5.145459 6.422838 7.470684 8.768653 16 17 18 19 20 16 O 0.000000 17 O 2.501593 0.000000 18 O 6.172489 6.881320 0.000000 19 O 6.295651 7.025580 2.810860 0.000000 20 H 8.137357 10.054342 6.562623 5.255465 0.000000 21 H 8.245200 9.871905 6.729001 4.734496 1.764402 22 H 7.004896 8.897291 6.686802 5.046690 1.781876 23 H 5.009117 6.952542 4.969170 3.919151 3.136126 24 H 5.653572 7.161052 2.478468 2.810345 4.291411 25 H 4.351359 5.115442 3.321322 2.023133 5.764274 26 H 5.442058 5.513620 2.082661 2.648004 7.448898 27 H 4.530287 4.976034 2.586726 4.573286 8.034119 28 H 2.718202 4.562313 4.203715 4.021292 5.624957 29 H 3.645598 5.910782 5.018305 5.643826 5.761639 30 H 2.524184 2.905974 4.227324 4.191492 7.507780 31 H 3.816204 3.208247 4.008446 4.634423 8.765037 32 H 0.967836 2.704845 7.090724 7.010322 8.526721 33 H 3.317412 0.968681 7.544087 7.844139 11.006571 34 H 6.536456 7.024334 0.969155 3.654834 7.488693 35 H 6.824132 7.795232 2.971423 0.980977 4.524431 21 22 23 24 25 21 H 0.000000 22 H 1.783318 0.000000 23 H 3.447906 2.257371 0.000000 24 H 4.781255 4.443271 2.773550 0.000000 25 H 5.353026 5.015461 3.334238 3.058891 0.000000 26 H 7.199351 7.115232 5.350681 3.717977 2.450061 27 H 8.303686 7.758520 5.609996 3.844470 3.797516 28 H 5.803333 4.745917 2.551192 3.060650 2.423242 29 H 6.577327 5.272874 3.238926 3.488958 4.520670 30 H 7.335750 6.585539 4.557822 4.379326 2.313472 31 H 8.583154 8.051242 6.017323 5.103419 3.271051 32 H 8.590307 7.259035 5.434599 6.430266 5.031654 33 H 10.831659 9.864204 7.903274 7.998406 5.987786 34 H 7.690900 7.640842 5.867951 3.352709 4.065870 35 H 4.126680 4.598492 3.711960 2.474652 2.739712 26 27 28 29 30 26 H 0.000000 27 H 2.607095 0.000000 28 H 4.031404 3.689410 0.000000 29 H 5.610713 4.317830 2.306338 0.000000 30 H 3.029677 3.062223 2.275402 4.201627 0.000000 31 H 2.467902 2.482083 3.807383 5.394162 1.773748 32 H 6.304782 5.496453 3.405171 4.226382 3.314216 33 H 6.138029 5.487211 5.478515 6.696016 3.761429 34 H 2.310317 2.395049 4.862610 5.546018 4.603842 35 H 3.406724 5.026127 4.331651 5.645227 4.912219 31 32 33 34 35 31 H 0.000000 32 H 4.632124 0.000000 33 H 3.719619 3.439504 0.000000 34 H 4.025595 7.485018 7.587994 0.000000 35 H 5.442339 7.533055 8.636814 3.873667 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.824893 -2.295111 -0.567614 2 6 0 4.044998 -1.015947 -0.343407 3 8 0 4.615355 0.075427 -0.265885 4 7 0 2.691744 -1.149506 -0.230822 5 6 0 1.860155 -0.066558 0.300781 6 6 0 1.516937 1.021230 -0.742349 7 6 0 0.652297 2.093493 -0.045579 8 6 0 -0.600430 1.460408 0.602265 9 8 0 -0.256088 0.346424 1.423356 10 6 0 0.539711 -0.654241 0.813110 11 8 0 0.824857 -1.623131 1.780647 12 6 0 -1.691452 1.118881 -0.418541 13 8 0 -2.844755 0.664177 0.317485 14 15 0 -3.762227 -0.536866 -0.191653 15 8 0 -4.922901 -0.814772 0.669230 16 8 0 -2.647588 -1.695901 -0.393279 17 8 0 -4.152130 -0.218249 -1.738963 18 8 0 1.474328 2.701120 0.939247 19 8 0 2.623984 1.601904 -1.378284 20 1 0 5.416686 -2.509776 0.329000 21 1 0 5.524755 -2.139856 -1.392800 22 1 0 4.191309 -3.159022 -0.789934 23 1 0 2.336611 -2.085131 -0.081006 24 1 0 2.371245 0.400229 1.149588 25 1 0 0.900422 0.553119 -1.528120 26 1 0 0.347734 2.828727 -0.807745 27 1 0 -1.032639 2.180349 1.306758 28 1 0 -0.019539 -1.108508 -0.023204 29 1 0 -0.026530 -1.937325 2.129053 30 1 0 -1.369288 0.353127 -1.127403 31 1 0 -1.975161 2.013956 -0.983373 32 1 0 -3.036875 -2.490503 -0.785414 33 1 0 -5.065064 0.102905 -1.780839 34 1 0 0.996131 3.453210 1.319970 35 1 0 3.428243 1.375105 -0.864432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6418579 0.1731570 0.1566072 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1828.0122514221 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65573752 A.U. after 11 cycles Convg = 0.6066D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003858479 RMS 0.000624218 Step number 60 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.82D-01 RLast= 1.25D-01 DXMaxT set to 6.25D-02 Eigenvalues --- -0.00380 -0.00005 0.00000 0.00000 0.00107 Eigenvalues --- 0.00176 0.00290 0.00430 0.00839 0.00918 Eigenvalues --- 0.01156 0.01418 0.01467 0.01570 0.02093 Eigenvalues --- 0.02702 0.02863 0.03483 0.04106 0.04358 Eigenvalues --- 0.04588 0.04814 0.05045 0.05233 0.05413 Eigenvalues --- 0.05839 0.05931 0.06371 0.06481 0.06639 Eigenvalues --- 0.06983 0.07188 0.07390 0.07790 0.09045 Eigenvalues --- 0.09632 0.10378 0.11053 0.11996 0.12754 Eigenvalues --- 0.13283 0.13452 0.14774 0.14897 0.15380 Eigenvalues --- 0.15581 0.15887 0.15991 0.16051 0.16181 Eigenvalues --- 0.16285 0.16578 0.16868 0.17944 0.18817 Eigenvalues --- 0.19434 0.20052 0.20437 0.22685 0.23173 Eigenvalues --- 0.24536 0.25026 0.25280 0.25930 0.26451 Eigenvalues --- 0.26874 0.27239 0.28173 0.30000 0.31571 Eigenvalues --- 0.34082 0.34209 0.34286 0.34315 0.34338 Eigenvalues --- 0.34377 0.34528 0.34666 0.34677 0.34767 Eigenvalues --- 0.37833 0.38885 0.39736 0.41101 0.41928 Eigenvalues --- 0.42800 0.45247 0.50811 0.50983 0.51496 Eigenvalues --- 0.55074 0.59688 0.62327 0.62705 0.71628 Eigenvalues --- 0.76793 0.90753 0.96813 1.002591000.00000 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 Eigenvalue 1 out of range, new value = 0.003798 Eigenvector: 1 R1 0.02312 R2 -0.00173 R3 -0.00008 R4 -0.00468 R5 0.00065 R6 0.02663 R7 0.03862 R8 0.00840 R9 0.01084 R10 0.03294 R11 0.00130 R12 -0.01661 R13 -0.01852 R14 0.00338 R15 -0.01759 R16 0.00277 R17 0.00003 R18 -0.00235 R19 0.00725 R20 -0.00177 R21 -0.01596 R22 0.03121 R23 0.00350 R24 0.00311 R25 0.03015 R26 -0.00019 R27 -0.00809 R28 -0.18325 R29 -0.00023 R30 0.12180 R31 0.09541 R32 0.00180 R33 0.00311 R34 -0.00169 R35 0.00642 A1 -0.04571 A2 0.01964 A3 -0.00382 A4 0.00114 A5 0.01220 A6 0.01655 A7 -0.03046 A8 -0.01059 A9 0.04107 A10 0.04431 A11 0.02566 A12 -0.04327 A13 0.01234 A14 -0.02638 A15 -0.00846 A16 0.03298 A17 0.01638 A18 -0.02879 A19 0.00727 A20 0.02111 A21 0.01888 A22 -0.02799 A23 -0.04080 A24 0.01841 A25 -0.02946 A26 -0.01606 A27 -0.03649 A28 0.03195 A29 0.02387 A30 0.02310 A31 0.01838 A32 -0.06161 A33 0.03752 A34 -0.04053 A35 0.00362 A36 0.05399 A37 0.04021 A38 0.04375 A39 0.02435 A40 -0.00034 A41 -0.03825 A42 -0.02858 A43 -0.00127 A44 0.06077 A45 0.01888 A46 -0.02794 A47 0.07182 A48 -0.06280 A49 -0.02540 A50 0.02479 A51 0.09161 A52 -0.00913 A53 -0.00216 A54 0.03626 A55 0.00336 A56 -0.01937 A57 -0.00287 A58 -0.00696 A59 -0.00682 A60 -0.02685 A61 -0.06633 D1 0.00256 D2 -0.00395 D3 0.01557 D4 0.00906 D5 -0.01722 D6 -0.02373 D7 -0.11995 D8 -0.16428 D9 -0.12642 D10 -0.17075 D11 -0.05359 D12 -0.02219 D13 -0.07702 D14 0.00863 D15 0.04003 D16 -0.01479 D17 -0.03776 D18 -0.05372 D19 -0.00351 D20 -0.03545 D21 -0.05141 D22 -0.00119 D23 -0.02814 D24 -0.04410 D25 0.00611 D26 0.13891 D27 0.14478 D28 0.13145 D29 0.15855 D30 0.16442 D31 0.15109 D32 0.18007 D33 0.18594 D34 0.17261 D35 -0.06248 D36 -0.05060 D37 -0.05105 D38 -0.07527 D39 -0.06338 D40 -0.06383 D41 -0.05778 D42 -0.04590 D43 -0.04635 D44 0.10106 D45 0.10434 D46 0.05095 D47 0.06321 D48 0.15362 D49 0.09919 D50 0.08152 D51 0.17192 D52 0.11750 D53 0.01474 D54 0.10514 D55 0.05072 D56 0.06149 D57 0.03414 D58 0.10210 D59 0.04208 D60 -0.05944 D61 -0.01268 D62 -0.08874 D63 -0.00601 D64 -0.06877 D65 -0.02827 D66 0.05445 D67 -0.00831 D68 -0.04324 D69 0.03949 D70 -0.02327 D71 -0.16788 D72 -0.13645 D73 -0.17678 D74 0.14577 D75 0.10158 D76 0.15971 D77 -0.01331 D78 -0.07379 D79 -0.09503 D80 0.15122 D81 0.15397 D82 0.14795 D83 -0.09840 D84 -0.08691 D85 -0.06159 D86 0.17582 D87 0.17846 D88 0.16919 Eigenvalue 2 out of range, new value = 0.000100 Eigenvector: 1 R1 -0.02729 R2 0.00111 R3 0.00056 R4 0.00211 R5 0.00989 R6 -0.00809 R7 -0.00366 R8 -0.00087 R9 0.00283 R10 -0.00095 R11 0.00145 R12 0.00883 R13 0.00889 R14 0.00042 R15 0.00518 R16 -0.00874 R17 0.00136 R18 0.00266 R19 -0.00107 R20 0.00019 R21 0.00849 R22 0.00483 R23 -0.00875 R24 0.00000 R25 -0.02501 R26 0.00176 R27 -0.00142 R28 0.04185 R29 -0.01122 R30 -0.03493 R31 -0.01971 R32 -0.02314 R33 -0.01731 R34 -0.00051 R35 0.00710 A1 0.01789 A2 -0.00280 A3 -0.00067 A4 0.00180 A5 -0.00968 A6 -0.00629 A7 0.00169 A8 0.00491 A9 -0.00656 A10 0.00704 A11 -0.02480 A12 -0.02810 A13 -0.00160 A14 -0.01671 A15 0.02046 A16 -0.00827 A17 -0.01235 A18 0.01930 A19 0.00398 A20 0.00724 A21 -0.01336 A22 -0.02722 A23 0.00776 A24 0.02221 A25 0.03265 A26 0.00637 A27 -0.00212 A28 -0.01716 A29 -0.00863 A30 -0.01004 A31 -0.00949 A32 -0.01223 A33 -0.00080 A34 0.01096 A35 0.01902 A36 -0.00495 A37 -0.01921 A38 0.00129 A39 -0.01912 A40 -0.00795 A41 0.01174 A42 0.02114 A43 -0.00712 A44 -0.01711 A45 0.01356 A46 0.00070 A47 -0.00794 A48 0.02016 A49 -0.01748 A50 -0.00953 A51 -0.06412 A52 0.04146 A53 -0.02586 A54 -0.02599 A55 -0.02142 A56 0.01840 A57 0.00358 A58 0.00428 A59 0.01793 A60 0.00071 A61 0.03473 D1 -0.01009 D2 -0.02741 D3 -0.02056 D4 -0.03788 D5 -0.01005 D6 -0.02737 D7 -0.00093 D8 0.10558 D9 -0.01854 D10 0.08797 D11 -0.02690 D12 -0.05031 D13 -0.02494 D14 -0.13139 D15 -0.15480 D16 -0.12943 D17 -0.05896 D18 -0.08642 D19 -0.06318 D20 -0.03103 D21 -0.05849 D22 -0.03525 D23 -0.04278 D24 -0.07024 D25 -0.04700 D26 -0.02101 D27 -0.02433 D28 0.00107 D29 -0.03845 D30 -0.04177 D31 -0.01637 D32 -0.04717 D33 -0.05049 D34 -0.02509 D35 0.04999 D36 0.05189 D37 0.04242 D38 0.05676 D39 0.05866 D40 0.04919 D41 0.04042 D42 0.04232 D43 0.03285 D44 0.27391 D45 0.26286 D46 0.27050 D47 -0.03260 D48 -0.02954 D49 -0.01532 D50 -0.05033 D51 -0.04727 D52 -0.03304 D53 -0.02029 D54 -0.01723 D55 -0.00301 D56 -0.12568 D57 -0.09196 D58 -0.12153 D59 -0.01019 D60 -0.02567 D61 -0.01548 D62 -0.16294 D63 -0.19755 D64 -0.18036 D65 -0.14892 D66 -0.18354 D67 -0.16634 D68 -0.17444 D69 -0.20905 D70 -0.19185 D71 0.06077 D72 0.04546 D73 0.05585 D74 0.06566 D75 0.06820 D76 0.03971 D77 -0.05626 D78 -0.03446 D79 -0.04486 D80 0.22101 D81 0.24178 D82 0.25452 D83 -0.07408 D84 -0.09391 D85 -0.10744 D86 -0.15072 D87 -0.10364 D88 -0.11686 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.09989 0.54500 0.35511 Cosine: 0.969 > 0.840 Length: 0.860 GDIIS step was calculated using 3 of the last 17 vectors. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.182 Iteration 1 RMS(Cart)= 0.01521964 RMS(Int)= 0.00009026 Iteration 2 RMS(Cart)= 0.00022214 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86265 0.00154 0.00123 0.00031 0.00154 2.86418 R2 2.07028 -0.00008 -0.00008 -0.00006 -0.00015 2.07013 R3 2.06564 0.00005 0.00003 0.00005 0.00008 2.06571 R4 2.06767 -0.00003 -0.00006 -0.00002 -0.00008 2.06759 R5 2.33166 -0.00237 -0.00062 -0.00022 -0.00084 2.33082 R6 2.57850 -0.00006 0.00038 -0.00040 -0.00002 2.57848 R7 2.76890 -0.00079 -0.00015 -0.00044 -0.00059 2.76831 R8 1.91223 0.00013 0.00014 -0.00011 0.00002 1.91225 R9 2.92096 -0.00087 -0.00041 -0.00036 -0.00077 2.92019 R10 2.89777 -0.00052 -0.00000 -0.00063 -0.00063 2.89714 R11 2.06973 -0.00004 0.00004 -0.00005 -0.00001 2.06971 R12 2.91707 0.00014 0.00012 -0.00006 0.00006 2.91712 R13 2.65044 -0.00026 -0.00023 -0.00003 -0.00026 2.65017 R14 2.08441 -0.00014 -0.00008 0.00009 0.00002 2.08443 R15 2.92134 -0.00010 -0.00023 0.00028 0.00006 2.92140 R16 2.68236 0.00036 0.00010 0.00029 0.00038 2.68275 R17 2.08232 -0.00028 -0.00015 -0.00003 -0.00018 2.08214 R18 2.69491 0.00021 0.00024 -0.00029 -0.00005 2.69486 R19 2.89629 -0.00001 -0.00020 0.00027 0.00007 2.89635 R20 2.07132 0.00024 0.00013 -0.00002 0.00011 2.07143 R21 2.67717 0.00015 -0.00007 0.00023 0.00017 2.67733 R22 2.64304 -0.00120 -0.00032 -0.00078 -0.00110 2.64194 R23 2.08602 0.00023 0.00034 -0.00041 -0.00007 2.08595 R24 1.83699 -0.00036 -0.00012 -0.00010 -0.00021 1.83678 R25 2.72448 0.00208 0.00071 0.00056 0.00127 2.72575 R26 2.06375 -0.00001 0.00008 -0.00010 -0.00002 2.06373 R27 2.07068 -0.00033 -0.00022 0.00015 -0.00007 2.07061 R28 3.01379 0.00012 -0.00029 0.00342 0.00313 3.01692 R29 2.78086 0.00188 0.00049 0.00047 0.00097 2.78183 R30 3.06254 0.00026 -0.00020 -0.00109 -0.00128 3.06126 R31 3.07492 -0.00015 0.00003 -0.00192 -0.00189 3.07303 R32 1.82894 0.00386 0.00130 0.00117 0.00247 1.83141 R33 1.83054 0.00323 0.00119 0.00069 0.00187 1.83242 R34 1.83144 0.00001 -0.00003 0.00006 0.00003 1.83147 R35 1.85378 -0.00076 -0.00020 -0.00016 -0.00036 1.85342 A1 1.89909 0.00010 -0.00001 0.00031 0.00030 1.89939 A2 1.89803 0.00013 0.00015 -0.00043 -0.00028 1.89775 A3 1.98087 0.00009 -0.00021 0.00047 0.00026 1.98112 A4 1.87529 -0.00007 0.00017 -0.00037 -0.00020 1.87508 A5 1.90115 -0.00018 -0.00014 0.00027 0.00013 1.90128 A6 1.90657 -0.00008 0.00006 -0.00029 -0.00023 1.90635 A7 2.11556 0.00041 0.00022 0.00028 0.00050 2.11607 A8 2.02657 0.00004 -0.00039 0.00053 0.00014 2.02671 A9 2.14105 -0.00044 0.00017 -0.00082 -0.00065 2.14040 A10 2.11820 -0.00097 -0.00029 -0.00116 -0.00145 2.11675 A11 2.03844 0.00041 -0.00034 -0.00012 -0.00045 2.03799 A12 2.01582 0.00043 -0.00056 0.00121 0.00065 2.01647 A13 1.98375 -0.00015 0.00015 -0.00008 0.00007 1.98382 A14 1.90358 0.00018 -0.00014 0.00029 0.00016 1.90374 A15 1.90851 -0.00012 0.00006 -0.00013 -0.00007 1.90844 A16 1.87966 -0.00000 0.00014 -0.00140 -0.00126 1.87841 A17 1.90360 -0.00011 -0.00046 0.00079 0.00033 1.90393 A18 1.88203 0.00022 0.00026 0.00054 0.00080 1.88283 A19 1.88452 0.00006 -0.00003 -0.00045 -0.00048 1.88404 A20 2.00654 -0.00062 -0.00019 -0.00004 -0.00023 2.00631 A21 1.88200 0.00020 0.00012 -0.00063 -0.00051 1.88148 A22 1.93820 0.00045 -0.00023 0.00087 0.00064 1.93884 A23 1.87892 -0.00008 -0.00006 0.00091 0.00085 1.87977 A24 1.86907 0.00000 0.00042 -0.00063 -0.00021 1.86886 A25 1.93756 0.00016 0.00025 -0.00018 0.00007 1.93762 A26 1.86099 -0.00006 0.00004 0.00006 0.00010 1.86110 A27 1.88188 0.00007 -0.00011 0.00102 0.00091 1.88279 A28 1.93247 0.00003 0.00012 -0.00063 -0.00051 1.93196 A29 1.91679 -0.00014 -0.00010 -0.00020 -0.00030 1.91649 A30 1.93299 -0.00006 -0.00021 -0.00001 -0.00022 1.93277 A31 1.94499 -0.00056 -0.00015 -0.00023 -0.00039 1.94460 A32 1.97033 0.00082 -0.00046 0.00312 0.00266 1.97299 A33 1.89642 0.00004 0.00065 -0.00173 -0.00108 1.89534 A34 1.96200 -0.00000 -0.00012 0.00070 0.00057 1.96257 A35 1.81133 0.00032 0.00034 -0.00079 -0.00045 1.81089 A36 1.86894 -0.00067 -0.00015 -0.00162 -0.00176 1.86718 A37 2.02570 0.00015 0.00011 -0.00055 -0.00044 2.02526 A38 1.93577 -0.00002 0.00024 -0.00090 -0.00066 1.93510 A39 1.89764 -0.00047 -0.00077 0.00025 -0.00052 1.89712 A40 1.91861 -0.00001 -0.00018 0.00031 0.00014 1.91875 A41 1.88162 0.00034 0.00032 0.00038 0.00070 1.88232 A42 1.90968 0.00009 0.00030 0.00007 0.00037 1.91005 A43 1.92017 0.00008 0.00010 -0.00011 -0.00001 1.92016 A44 1.86845 -0.00075 -0.00008 -0.00145 -0.00154 1.86692 A45 1.87517 0.00143 0.00105 -0.00057 0.00048 1.87565 A46 1.95905 -0.00029 -0.00054 0.00064 0.00010 1.95914 A47 1.92369 -0.00044 0.00034 -0.00172 -0.00138 1.92230 A48 1.92432 -0.00020 -0.00055 0.00267 0.00212 1.92644 A49 1.88984 -0.00072 -0.00044 -0.00057 -0.00101 1.88884 A50 1.89079 0.00019 0.00013 -0.00047 -0.00034 1.89045 A51 2.13498 0.00248 0.00078 0.00106 0.00183 2.13681 A52 1.99237 -0.00031 0.00012 -0.00143 -0.00131 1.99107 A53 1.75447 0.00176 0.00044 0.00177 0.00222 1.75668 A54 1.86916 -0.00098 -0.00100 0.00062 -0.00038 1.86878 A55 2.07168 -0.00077 -0.00080 0.00063 -0.00017 2.07151 A56 1.98699 0.00121 0.00136 -0.00040 0.00095 1.98794 A57 1.75843 -0.00101 -0.00033 -0.00090 -0.00123 1.75721 A58 1.94006 0.00063 0.00101 -0.00137 -0.00036 1.93970 A59 1.90907 0.00002 0.00047 -0.00068 -0.00021 1.90886 A60 1.89548 0.00012 -0.00006 0.00062 0.00055 1.89603 A61 1.89009 0.00030 0.00044 0.00029 0.00074 1.89083 D1 1.19796 0.00007 0.00069 -0.00344 -0.00276 1.19520 D2 -1.94048 0.00003 0.00043 -0.00268 -0.00225 -1.94272 D3 -0.83970 0.00002 0.00041 -0.00294 -0.00253 -0.84223 D4 2.30504 -0.00002 0.00015 -0.00217 -0.00202 2.30303 D5 -2.96555 -0.00003 0.00036 -0.00256 -0.00220 -2.96775 D6 0.17920 -0.00007 0.00011 -0.00180 -0.00169 0.17751 D7 2.88138 -0.00002 -0.00101 0.00149 0.00048 2.88186 D8 0.25008 0.00010 0.00164 0.00130 0.00294 0.25302 D9 -0.25701 -0.00006 -0.00127 0.00227 0.00100 -0.25601 D10 -2.88831 0.00006 0.00138 0.00207 0.00346 -2.88485 D11 1.42552 -0.00013 -0.00016 0.00067 0.00051 1.42604 D12 -2.76029 -0.00010 0.00002 -0.00095 -0.00093 -2.76122 D13 -0.70610 0.00021 0.00029 -0.00021 0.00008 -0.70601 D14 -2.22019 -0.00024 -0.00271 0.00050 -0.00221 -2.22240 D15 -0.12281 -0.00021 -0.00253 -0.00112 -0.00365 -0.12647 D16 1.93137 0.00009 -0.00227 -0.00037 -0.00264 1.92874 D17 -3.13491 0.00022 -0.00026 0.00199 0.00173 -3.13318 D18 -0.96052 0.00041 -0.00073 0.00275 0.00202 -0.95850 D19 1.12268 0.00017 -0.00023 0.00148 0.00125 1.12393 D20 1.03743 0.00008 -0.00028 0.00265 0.00237 1.03980 D21 -3.07136 0.00028 -0.00075 0.00341 0.00266 -3.06870 D22 -0.98816 0.00004 -0.00025 0.00214 0.00189 -0.98627 D23 -1.00057 -0.00012 -0.00042 0.00236 0.00193 -0.99864 D24 1.17381 0.00007 -0.00089 0.00312 0.00223 1.17604 D25 -3.02617 -0.00017 -0.00039 0.00184 0.00145 -3.02471 D26 3.06871 -0.00001 0.00016 -0.00276 -0.00260 3.06611 D27 1.00268 -0.00013 0.00010 -0.00284 -0.00274 0.99993 D28 -1.10026 0.00008 0.00056 -0.00305 -0.00249 -1.10274 D29 -1.05413 -0.00008 0.00034 -0.00355 -0.00321 -1.05734 D30 -3.12016 -0.00020 0.00028 -0.00364 -0.00335 -3.12352 D31 1.06009 0.00001 0.00075 -0.00384 -0.00310 1.05699 D32 0.99790 -0.00009 0.00001 -0.00308 -0.00307 0.99483 D33 -1.06814 -0.00021 -0.00004 -0.00316 -0.00321 -1.07135 D34 3.11211 -0.00000 0.00042 -0.00337 -0.00295 3.10916 D35 -0.97028 -0.00025 -0.00006 -0.00071 -0.00077 -0.97105 D36 1.13606 -0.00016 0.00026 -0.00155 -0.00129 1.13477 D37 -3.07059 -0.00022 -0.00002 -0.00100 -0.00102 -3.07161 D38 3.09818 0.00018 0.00037 -0.00094 -0.00057 3.09761 D39 -1.07867 0.00027 0.00069 -0.00177 -0.00109 -1.07976 D40 0.99786 0.00021 0.00041 -0.00123 -0.00082 0.99705 D41 1.05732 -0.00003 0.00003 -0.00120 -0.00118 1.05614 D42 -3.11953 0.00006 0.00035 -0.00204 -0.00170 -3.12122 D43 -1.04299 0.00000 0.00007 -0.00149 -0.00143 -1.04442 D44 -0.26476 0.00014 0.00379 -0.00513 -0.00134 -0.26610 D45 1.88118 0.00012 0.00341 -0.00506 -0.00165 1.87953 D46 -2.35513 0.00027 0.00346 -0.00386 -0.00040 -2.35553 D47 0.88682 -0.00003 -0.00006 -0.00068 -0.00075 0.88607 D48 -1.34064 -0.00023 0.00061 -0.00401 -0.00340 -1.34404 D49 2.87210 0.00008 0.00065 -0.00276 -0.00212 2.86998 D50 -1.17674 -0.00007 -0.00036 -0.00024 -0.00059 -1.17733 D51 2.87899 -0.00027 0.00032 -0.00356 -0.00324 2.87574 D52 0.80854 0.00004 0.00035 -0.00231 -0.00196 0.80658 D53 2.96630 0.00008 -0.00011 0.00034 0.00023 2.96653 D54 0.73884 -0.00012 0.00057 -0.00298 -0.00242 0.73642 D55 -1.33160 0.00018 0.00060 -0.00174 -0.00114 -1.33274 D56 3.02044 -0.00006 -0.00234 0.00372 0.00138 3.02181 D57 -1.15315 0.00011 -0.00194 0.00317 0.00123 -1.15192 D58 0.97753 -0.00008 -0.00212 0.00247 0.00035 0.97788 D59 -0.91925 -0.00004 0.00036 -0.00018 0.00018 -0.91907 D60 1.31270 0.00060 -0.00049 0.00443 0.00394 1.31665 D61 -2.95703 0.00000 -0.00052 0.00240 0.00188 -2.95515 D62 -3.04447 0.00033 -0.00336 0.01571 0.01236 -3.03211 D63 1.12042 -0.00021 -0.00304 0.01238 0.00934 1.12975 D64 -0.98884 0.00006 -0.00308 0.01375 0.01067 -0.97817 D65 1.02022 0.00041 -0.00266 0.01283 0.01017 1.03039 D66 -1.09808 -0.00012 -0.00234 0.00949 0.00715 -1.09093 D67 3.07585 0.00014 -0.00238 0.01087 0.00848 3.08434 D68 -0.95810 0.00042 -0.00292 0.01436 0.01144 -0.94666 D69 -3.07640 -0.00012 -0.00261 0.01102 0.00842 -3.06798 D70 1.09753 0.00015 -0.00265 0.01240 0.00975 1.10728 D71 1.01795 0.00022 -0.00046 0.00258 0.00212 1.02007 D72 3.09366 -0.00015 -0.00106 0.00259 0.00153 3.09519 D73 -1.10152 0.00019 -0.00059 0.00272 0.00213 -1.09939 D74 3.07888 0.00006 -0.00016 -0.00019 -0.00036 3.07853 D75 0.97900 0.00016 -0.00019 0.00052 0.00033 0.97934 D76 -1.10233 -0.00020 -0.00080 0.00027 -0.00052 -1.10286 D77 -2.46720 -0.00005 -0.01262 0.04026 0.02764 -2.43957 D78 -0.32728 0.00039 -0.01296 0.04231 0.02935 -0.29793 D79 1.73850 0.00007 -0.01337 0.04293 0.02956 1.76805 D80 -3.09920 -0.00003 0.00247 -0.00945 -0.00698 -3.10618 D81 0.94624 -0.00015 0.00308 -0.01067 -0.00759 0.93866 D82 -0.88305 0.00056 0.00355 -0.01051 -0.00697 -0.89002 D83 -3.05053 0.00050 -0.00150 0.00261 0.00111 -3.04942 D84 1.04781 -0.00004 -0.00152 0.00265 0.00113 1.04893 D85 -1.13324 -0.00033 -0.00252 0.00350 0.00098 -1.13226 D86 -1.80443 0.00040 -0.00329 0.00582 0.00252 -1.80190 D87 0.41489 0.00010 -0.00295 0.00415 0.00120 0.41610 D88 2.65229 -0.00086 -0.00337 0.00405 0.00068 2.65297 Item Value Threshold Converged? Maximum Force 0.003858 0.002500 NO RMS Force 0.000624 0.001667 YES Maximum Displacement 0.070509 0.010000 NO RMS Displacement 0.015318 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515661 0.000000 3 O 2.399522 1.233416 0.000000 4 N 2.445422 1.364471 2.279987 0.000000 5 C 3.809227 2.466479 2.813533 1.464926 0.000000 6 C 4.686914 3.269766 3.271860 2.520155 1.545297 7 C 6.076787 4.609134 4.447862 3.834623 2.498197 8 C 6.701535 5.347038 5.461689 4.283071 2.911335 9 O 6.062581 4.843252 5.158539 3.695673 2.430122 10 C 4.792801 3.708043 4.275981 2.442215 1.533100 11 O 4.686058 3.903087 4.627538 2.782235 2.383087 12 C 7.365533 6.126456 6.396555 4.945129 3.817181 13 O 8.286608 7.136226 7.514072 5.867772 4.773116 14 P 8.780975 7.827466 8.401222 6.487021 5.662611 15 O 9.950489 9.035229 9.627739 7.684098 6.836639 16 O 7.503231 6.727158 7.473786 5.367992 4.832520 17 O 9.280649 8.347089 8.892151 7.060571 6.343383 18 O 6.197944 4.693363 4.260458 4.202541 2.865114 19 O 4.545820 3.150727 2.742380 2.980129 2.486612 20 H 1.095467 2.137504 2.771194 3.098354 4.315885 21 H 1.093129 2.134562 2.648074 3.218191 4.537378 22 H 1.094122 2.194850 3.304608 2.570014 4.024053 23 H 2.544668 2.032112 3.144468 1.011922 2.109033 24 H 4.028437 2.650689 2.669106 2.099659 1.095245 25 H 4.944047 3.708400 3.951626 2.790824 2.155644 26 H 6.808086 5.352451 5.103605 4.653298 3.449189 27 H 7.604339 6.219044 6.222328 5.225738 3.796900 28 H 5.020384 4.078860 4.788128 2.720483 2.173226 29 H 5.561983 4.849947 5.594535 3.682439 3.223426 30 H 6.771937 5.650036 6.061914 4.431773 3.563738 31 H 8.061685 6.768148 6.902060 5.687860 4.547004 32 H 7.866785 7.243216 8.082513 5.902546 5.556488 33 H 10.242682 9.286220 9.797064 8.002111 7.229379 34 H 7.156129 5.655296 5.190894 5.142313 3.763355 35 H 3.935107 2.520824 1.856404 2.703895 2.428172 6 7 8 9 10 6 C 0.000000 7 C 1.543676 0.000000 8 C 2.546500 1.545936 0.000000 9 O 2.878394 2.456342 1.426059 0.000000 10 C 2.484546 2.880005 2.411382 1.416784 0.000000 11 O 3.717674 4.143976 3.595364 2.275099 1.398054 12 C 3.230988 2.567883 1.532685 2.460060 3.107122 13 O 4.511568 3.796955 2.399330 2.839905 3.679315 14 P 5.537446 5.141718 3.817271 3.946239 4.412043 15 O 6.849698 6.327415 4.879439 4.858519 5.466694 16 O 4.988046 5.031271 3.873866 3.596549 3.538439 17 O 5.892746 5.603629 4.574346 5.035822 5.340528 18 O 2.377588 1.419649 2.440568 2.961522 3.484840 19 O 1.402411 2.430532 3.787034 4.209059 3.771385 20 H 5.368825 6.634425 7.214759 6.445475 5.243017 21 H 5.144081 6.591240 7.378915 6.893069 5.649945 22 H 4.963304 6.377348 6.801841 6.080999 4.711111 23 H 3.280518 4.505840 4.655981 3.859914 2.465513 24 H 2.166656 2.691127 3.200789 2.640531 2.140309 25 H 1.103030 2.152940 2.759707 3.175342 2.655445 26 H 2.154326 1.101822 2.181348 3.391341 3.845398 27 H 3.469637 2.161530 1.096154 1.994647 3.278367 28 H 2.719453 3.269323 2.706027 2.065576 1.103839 29 H 4.399109 4.628254 3.767407 2.400442 1.921554 30 H 2.998207 2.885679 2.193027 2.780725 2.902866 31 H 3.636180 2.787997 2.169379 3.395162 4.081939 32 H 5.754109 5.926574 4.828205 4.507877 4.295540 33 H 6.732380 6.309547 5.244978 5.776355 6.209294 34 H 3.231467 1.958052 2.651960 3.350417 4.162938 35 H 1.947854 2.982025 4.288543 4.457240 3.908041 11 12 13 14 15 11 O 0.000000 12 C 4.323763 0.000000 13 O 4.577819 1.442407 0.000000 14 P 5.094877 2.664422 1.596486 0.000000 15 O 5.903896 3.922186 2.575569 1.472081 0.000000 16 O 4.056602 2.975236 2.475675 1.619949 2.660979 17 O 6.226564 3.102317 2.591850 1.626180 2.598315 18 O 4.453336 3.791697 4.814209 6.254665 7.296120 19 O 4.857591 4.451751 5.809233 6.846680 8.191941 20 H 4.898724 8.023176 8.868268 9.407620 10.493726 21 H 5.692921 7.984273 9.008016 9.510423 10.746718 22 H 4.504333 7.292826 8.106211 8.406701 9.541990 23 H 2.438305 5.166190 5.899479 6.298548 7.420680 24 H 2.624647 4.415958 5.295759 6.341215 7.405250 25 H 3.956466 2.881902 4.188560 4.983185 6.385534 26 H 5.170753 2.691461 4.016733 5.354077 6.577454 27 H 4.259168 2.128860 2.555584 4.122738 4.938325 28 H 2.056577 2.815617 3.370648 3.790228 4.970571 29 H 0.971980 4.311250 4.252892 4.593698 5.220923 30 H 4.141385 1.092078 2.090489 2.720742 4.152123 31 H 5.356822 1.095721 2.066298 3.228715 4.418420 32 H 4.664893 3.873557 3.351292 2.166957 2.912452 33 H 7.073872 3.783599 3.105633 2.151902 2.620847 34 H 5.100262 3.961244 4.845399 6.383710 7.313250 35 H 4.770654 5.150107 6.430936 7.476295 8.774020 16 17 18 19 20 16 O 0.000000 17 O 2.499028 0.000000 18 O 6.156599 6.888566 0.000000 19 O 6.304193 7.035541 2.812289 0.000000 20 H 8.135430 10.044602 6.558959 5.253396 0.000000 21 H 8.255712 9.867334 6.724408 4.730478 1.764241 22 H 7.013844 8.887860 6.684630 5.044725 1.781862 23 H 5.007616 6.939412 4.967691 3.918013 3.137402 24 H 5.633287 7.152856 2.476027 2.810914 4.291506 25 H 4.367023 5.121695 3.322023 2.022870 5.765354 26 H 5.446912 5.533441 2.082606 2.649043 7.448318 27 H 4.506159 4.981259 2.584542 4.572889 8.032324 28 H 2.708257 4.542133 4.202004 4.017406 5.629792 29 H 3.591430 5.873843 5.017948 5.640824 5.764492 30 H 2.533701 2.899077 4.233208 4.203172 7.519517 31 H 3.830663 3.236061 4.005524 4.631364 8.765772 32 H 0.969142 2.701953 7.075661 7.020516 8.518076 33 H 3.316042 0.969673 7.555250 7.854400 10.999414 34 H 6.517481 7.034489 0.969172 3.656796 7.484455 35 H 6.827539 7.801575 2.971878 0.980787 4.521975 21 22 23 24 25 21 H 0.000000 22 H 1.783172 0.000000 23 H 3.448066 2.258564 0.000000 24 H 4.779965 4.443096 2.772772 0.000000 25 H 5.352715 5.017107 3.335172 3.058429 0.000000 26 H 7.197621 7.116511 5.352114 3.716697 2.452147 27 H 8.300856 7.758769 5.610102 3.840780 3.797922 28 H 5.804798 4.750550 2.555077 3.060831 2.417665 29 H 6.576342 5.272628 3.235915 3.489095 4.514814 30 H 7.348034 6.598559 4.567996 4.385097 2.326167 31 H 8.582214 8.054409 6.019995 5.100596 3.270223 32 H 8.597828 7.261645 5.425035 6.406045 5.047787 33 H 10.827835 9.856384 7.893156 7.994474 5.993490 34 H 7.686138 7.638564 5.866379 3.349720 4.067085 35 H 4.122072 4.596024 3.710913 2.476232 2.739815 26 27 28 29 30 26 H 0.000000 27 H 2.606458 0.000000 28 H 4.028688 3.689049 0.000000 29 H 5.608470 4.317112 2.304743 0.000000 30 H 3.038147 3.061144 2.274172 4.193369 0.000000 31 H 2.464015 2.483209 3.805676 5.391938 1.773491 32 H 6.313663 5.474123 3.388072 4.158948 3.323287 33 H 6.158427 5.497900 5.462959 6.666853 3.753611 34 H 2.310827 2.392442 4.860875 5.545489 4.608108 35 H 3.406833 5.025118 4.329584 5.644080 4.923724 31 32 33 34 35 31 H 0.000000 32 H 4.650973 0.000000 33 H 3.745970 3.437650 0.000000 34 H 4.022984 7.467682 7.602688 0.000000 35 H 5.439370 7.536758 8.644353 3.874335 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.831849 -2.290028 -0.563944 2 6 0 4.048009 -1.012785 -0.337068 3 8 0 4.615398 0.078779 -0.248334 4 7 0 2.694223 -1.148917 -0.234542 5 6 0 1.859319 -0.069231 0.297645 6 6 0 1.522004 1.023667 -0.741457 7 6 0 0.655010 2.092873 -0.042847 8 6 0 -0.601658 1.457517 0.595140 9 8 0 -0.262220 0.337970 1.410639 10 6 0 0.535410 -0.659334 0.797084 11 8 0 0.814192 -1.636106 1.757684 12 6 0 -1.692256 1.125970 -0.429455 13 8 0 -2.853973 0.684087 0.302454 14 15 0 -3.763315 -0.532865 -0.188354 15 8 0 -4.928108 -0.797442 0.672040 16 8 0 -2.644745 -1.691849 -0.360963 17 8 0 -4.144097 -0.247529 -1.743361 18 8 0 1.472542 2.693643 0.950187 19 8 0 2.632583 1.605998 -1.369361 20 1 0 5.419695 -2.508337 0.334290 21 1 0 5.535569 -2.128953 -1.384776 22 1 0 4.201300 -3.154007 -0.794273 23 1 0 2.340009 -2.085778 -0.090291 24 1 0 2.365056 0.392918 1.152168 25 1 0 0.909242 0.559331 -1.532399 26 1 0 0.354767 2.833385 -0.801469 27 1 0 -1.034501 2.173890 1.302961 28 1 0 -0.019391 -1.106135 -0.046139 29 1 0 -0.040006 -1.951199 2.097988 30 1 0 -1.374380 0.358068 -1.137915 31 1 0 -1.964601 2.024315 -0.994618 32 1 0 -3.030255 -2.495807 -0.740789 33 1 0 -5.058428 0.070825 -1.797366 34 1 0 0.993110 3.443380 1.334028 35 1 0 3.434273 1.377184 -0.852757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6443559 0.1731707 0.1564888 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1828.3743899944 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65580711 A.U. after 10 cycles Convg = 0.7274D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002583700 RMS 0.000474442 Step number 61 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.91D-01 RLast= 6.25D-02 DXMaxT set to 8.84D-02 Eigenvalues --- -0.00005 0.00000 0.00000 0.00113 0.00180 Eigenvalues --- 0.00326 0.00424 0.00843 0.00961 0.01155 Eigenvalues --- 0.01399 0.01461 0.01588 0.02061 0.02551 Eigenvalues --- 0.02871 0.02974 0.04002 0.04232 0.04508 Eigenvalues --- 0.04759 0.04949 0.05108 0.05313 0.05420 Eigenvalues --- 0.05901 0.05996 0.06486 0.06512 0.06955 Eigenvalues --- 0.07058 0.07227 0.07416 0.07878 0.09060 Eigenvalues --- 0.10212 0.10631 0.11861 0.12769 0.12886 Eigenvalues --- 0.13281 0.13886 0.14882 0.15191 0.15563 Eigenvalues --- 0.15738 0.15917 0.16039 0.16193 0.16226 Eigenvalues --- 0.16508 0.16817 0.17167 0.18777 0.19283 Eigenvalues --- 0.19615 0.20038 0.20617 0.23242 0.23515 Eigenvalues --- 0.24856 0.24972 0.25588 0.26300 0.26787 Eigenvalues --- 0.27466 0.27921 0.29439 0.33402 0.33998 Eigenvalues --- 0.34210 0.34274 0.34312 0.34323 0.34454 Eigenvalues --- 0.34572 0.34654 0.34715 0.35925 0.38189 Eigenvalues --- 0.39004 0.39976 0.40377 0.41543 0.43120 Eigenvalues --- 0.44097 0.50206 0.50984 0.51128 0.51765 Eigenvalues --- 0.59720 0.61625 0.62331 0.70429 0.76863 Eigenvalues --- 0.89044 0.96606 1.00198 3.169401000.00000 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 Eigenvalue 1 out of range, new value = 0.000100 Eigenvector: 1 R1 -0.02680 R2 0.00081 R3 0.00078 R4 0.00204 R5 0.00978 R6 -0.00789 R7 -0.00440 R8 -0.00077 R9 0.00296 R10 -0.00034 R11 0.00138 R12 0.00856 R13 0.00900 R14 0.00046 R15 0.00558 R16 -0.00911 R17 0.00126 R18 0.00222 R19 -0.00052 R20 0.00028 R21 0.00938 R22 0.00484 R23 -0.00950 R24 -0.00017 R25 -0.02465 R26 0.00171 R27 -0.00145 R28 0.04502 R29 -0.01050 R30 -0.03573 R31 -0.02144 R32 -0.02120 R33 -0.01605 R34 -0.00063 R35 0.00745 A1 0.01836 A2 -0.00301 A3 -0.00027 A4 0.00144 A5 -0.00963 A6 -0.00669 A7 0.00135 A8 0.00543 A9 -0.00673 A10 0.00847 A11 -0.02262 A12 -0.02697 A13 -0.00226 A14 -0.01678 A15 0.02113 A16 -0.00953 A17 -0.01154 A18 0.01980 A19 0.00511 A20 0.00755 A21 -0.01445 A22 -0.02813 A23 0.00783 A24 0.02268 A25 0.03394 A26 0.00579 A27 -0.00208 A28 -0.01807 A29 -0.00864 A30 -0.00986 A31 -0.01043 A32 -0.01159 A33 -0.00218 A34 0.01201 A35 0.01966 A36 -0.00496 A37 -0.02105 A38 0.00059 A39 -0.01914 A40 -0.00803 A41 0.01224 A42 0.02174 A43 -0.00742 A44 -0.01873 A45 0.01466 A46 0.00064 A47 -0.00882 A48 0.02250 A49 -0.01959 A50 -0.01005 A51 -0.06431 A52 0.04246 A53 -0.02510 A54 -0.02560 A55 -0.02213 A56 0.01828 A57 0.00218 A58 0.00324 A59 0.01811 A60 0.00026 A61 0.03499 D1 -0.01414 D2 -0.03150 D3 -0.02432 D4 -0.04169 D5 -0.01342 D6 -0.03078 D7 0.00386 D8 0.09930 D9 -0.01379 D10 0.08165 D11 -0.02992 D12 -0.05538 D13 -0.02906 D14 -0.12322 D15 -0.14869 D16 -0.12236 D17 -0.06223 D18 -0.08979 D19 -0.06655 D20 -0.03295 D21 -0.06050 D22 -0.03727 D23 -0.04504 D24 -0.07260 D25 -0.04936 D26 -0.02215 D27 -0.02566 D28 0.00016 D29 -0.04119 D30 -0.04470 D31 -0.01887 D32 -0.04937 D33 -0.05288 D34 -0.02705 D35 0.05283 D36 0.05398 D37 0.04443 D38 0.05902 D39 0.06018 D40 0.05063 D41 0.04260 D42 0.04375 D43 0.03420 D44 0.27969 D45 0.26965 D46 0.27717 D47 -0.03341 D48 -0.03144 D49 -0.01667 D50 -0.05062 D51 -0.04866 D52 -0.03388 D53 -0.02025 D54 -0.01828 D55 -0.00350 D56 -0.12701 D57 -0.09262 D58 -0.12265 D59 -0.01344 D60 -0.02801 D61 -0.01701 D62 -0.16243 D63 -0.20072 D64 -0.18224 D65 -0.14851 D66 -0.18680 D67 -0.16832 D68 -0.17527 D69 -0.21356 D70 -0.19507 D71 0.06679 D72 0.05135 D73 0.06204 D74 0.06669 D75 0.06980 D76 0.04046 D77 -0.01715 D78 0.00685 D79 -0.00416 D80 0.20648 D81 0.22691 D82 0.24082 D83 -0.06872 D84 -0.08996 D85 -0.10181 D86 -0.15996 D87 -0.11137 D88 -0.12654 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.08208 -1.08208 Cosine: 0.999 > 0.970 Length: 1.075 GDIIS step was calculated using 2 of the last 18 vectors. Maximum step size ( 0.088) exceeded in Quadratic search. -- Step size scaled by 0.143 Iteration 1 RMS(Cart)= 0.02187779 RMS(Int)= 0.00019755 Iteration 2 RMS(Cart)= 0.00049391 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86418 0.00111 0.00024 0.00182 0.00206 2.86624 R2 2.07013 -0.00004 -0.00002 -0.00012 -0.00014 2.06999 R3 2.06571 0.00004 0.00001 0.00005 0.00006 2.06577 R4 2.06759 -0.00000 -0.00001 -0.00019 -0.00021 2.06738 R5 2.33082 -0.00175 -0.00013 -0.00069 -0.00082 2.33000 R6 2.57848 0.00013 -0.00000 0.00072 0.00071 2.57919 R7 2.76831 -0.00046 -0.00009 0.00064 0.00055 2.76886 R8 1.91225 0.00013 0.00000 0.00024 0.00025 1.91250 R9 2.92019 -0.00053 -0.00012 -0.00037 -0.00049 2.91969 R10 2.89714 -0.00027 -0.00010 0.00011 0.00002 2.89715 R11 2.06971 -0.00006 -0.00000 0.00006 0.00005 2.06977 R12 2.91712 0.00005 0.00001 -0.00030 -0.00029 2.91683 R13 2.65017 -0.00021 -0.00004 -0.00083 -0.00087 2.64930 R14 2.08443 -0.00011 0.00000 0.00007 0.00008 2.08450 R15 2.92140 -0.00009 0.00001 -0.00035 -0.00034 2.92106 R16 2.68275 0.00021 0.00006 0.00054 0.00060 2.68334 R17 2.08214 -0.00024 -0.00003 -0.00011 -0.00013 2.08201 R18 2.69486 0.00030 -0.00001 -0.00020 -0.00021 2.69465 R19 2.89635 -0.00011 0.00001 0.00046 0.00047 2.89683 R20 2.07143 0.00023 0.00002 -0.00001 0.00000 2.07144 R21 2.67733 0.00011 0.00003 -0.00051 -0.00049 2.67685 R22 2.64194 -0.00070 -0.00017 -0.00009 -0.00026 2.64168 R23 2.08595 0.00021 -0.00001 -0.00002 -0.00003 2.08593 R24 1.83678 -0.00019 -0.00003 -0.00004 -0.00007 1.83671 R25 2.72575 0.00150 0.00020 0.00199 0.00218 2.72794 R26 2.06373 -0.00000 -0.00000 -0.00016 -0.00016 2.06356 R27 2.07061 -0.00032 -0.00001 -0.00022 -0.00024 2.07038 R28 3.01692 -0.00107 0.00048 -0.00315 -0.00267 3.01426 R29 2.78183 0.00121 0.00015 0.00074 0.00089 2.78272 R30 3.06126 0.00071 -0.00020 0.00289 0.00269 3.06395 R31 3.07303 0.00049 -0.00029 0.00122 0.00093 3.07397 R32 1.83141 0.00258 0.00038 0.00186 0.00224 1.83365 R33 1.83242 0.00229 0.00029 0.00141 0.00170 1.83412 R34 1.83147 -0.00001 0.00001 -0.00002 -0.00002 1.83145 R35 1.85342 -0.00061 -0.00006 -0.00028 -0.00033 1.85309 A1 1.89939 0.00005 0.00005 -0.00111 -0.00106 1.89833 A2 1.89775 0.00014 -0.00004 0.00025 0.00021 1.89796 A3 1.98112 0.00002 0.00004 0.00025 0.00029 1.98141 A4 1.87508 -0.00004 -0.00003 -0.00024 -0.00027 1.87482 A5 1.90128 -0.00013 0.00002 0.00056 0.00058 1.90186 A6 1.90635 -0.00005 -0.00004 0.00025 0.00021 1.90656 A7 2.11607 0.00019 0.00008 -0.00048 -0.00041 2.11566 A8 2.02671 -0.00015 0.00002 -0.00021 -0.00019 2.02652 A9 2.14040 -0.00003 -0.00010 0.00069 0.00060 2.14100 A10 2.11675 -0.00048 -0.00022 -0.00040 -0.00063 2.11612 A11 2.03799 0.00026 -0.00007 0.00007 -0.00001 2.03798 A12 2.01647 0.00014 0.00010 -0.00086 -0.00076 2.01571 A13 1.98382 -0.00007 0.00001 0.00065 0.00066 1.98448 A14 1.90374 0.00012 0.00002 -0.00011 -0.00009 1.90365 A15 1.90844 -0.00009 -0.00001 -0.00037 -0.00038 1.90806 A16 1.87841 -0.00002 -0.00019 -0.00063 -0.00083 1.87758 A17 1.90393 -0.00013 0.00005 0.00063 0.00069 1.90461 A18 1.88283 0.00020 0.00012 -0.00021 -0.00008 1.88275 A19 1.88404 0.00008 -0.00007 -0.00044 -0.00052 1.88352 A20 2.00631 -0.00045 -0.00004 0.00027 0.00023 2.00655 A21 1.88148 0.00018 -0.00008 0.00044 0.00036 1.88184 A22 1.93884 0.00031 0.00010 0.00027 0.00037 1.93920 A23 1.87977 -0.00014 0.00013 -0.00044 -0.00031 1.87947 A24 1.86886 0.00003 -0.00003 -0.00013 -0.00016 1.86870 A25 1.93762 0.00014 0.00001 -0.00090 -0.00089 1.93673 A26 1.86110 -0.00007 0.00002 -0.00039 -0.00037 1.86073 A27 1.88279 0.00002 0.00014 -0.00030 -0.00015 1.88263 A28 1.93196 0.00005 -0.00008 0.00055 0.00048 1.93244 A29 1.91649 -0.00009 -0.00005 0.00038 0.00033 1.91682 A30 1.93277 -0.00005 -0.00003 0.00060 0.00057 1.93334 A31 1.94460 -0.00037 -0.00006 0.00069 0.00062 1.94522 A32 1.97299 0.00059 0.00041 0.00069 0.00111 1.97410 A33 1.89534 0.00007 -0.00017 -0.00005 -0.00022 1.89513 A34 1.96257 -0.00010 0.00009 -0.00092 -0.00083 1.96174 A35 1.81089 0.00031 -0.00007 -0.00058 -0.00065 1.81024 A36 1.86718 -0.00053 -0.00027 0.00005 -0.00022 1.86696 A37 2.02526 0.00010 -0.00007 0.00063 0.00056 2.02582 A38 1.93510 0.00001 -0.00010 -0.00012 -0.00023 1.93487 A39 1.89712 -0.00014 -0.00008 0.00092 0.00084 1.89795 A40 1.91875 -0.00012 0.00002 0.00040 0.00042 1.91917 A41 1.88232 0.00014 0.00011 -0.00041 -0.00030 1.88203 A42 1.91005 0.00008 0.00006 -0.00086 -0.00080 1.90924 A43 1.92016 0.00003 -0.00000 0.00007 0.00007 1.92023 A44 1.86692 -0.00045 -0.00024 0.00055 0.00031 1.86723 A45 1.87565 0.00137 0.00007 0.00089 0.00096 1.87661 A46 1.95914 -0.00022 0.00001 -0.00032 -0.00031 1.95884 A47 1.92230 -0.00028 -0.00021 0.00043 0.00022 1.92252 A48 1.92644 -0.00031 0.00033 0.00017 0.00050 1.92694 A49 1.88884 -0.00077 -0.00016 -0.00172 -0.00188 1.88696 A50 1.89045 0.00017 -0.00005 0.00048 0.00043 1.89088 A51 2.13681 0.00215 0.00028 0.00505 0.00533 2.14215 A52 1.99107 -0.00021 -0.00020 -0.00147 -0.00167 1.98940 A53 1.75668 0.00144 0.00034 0.00166 0.00200 1.75869 A54 1.86878 -0.00089 -0.00006 0.00069 0.00063 1.86942 A55 2.07151 -0.00070 -0.00003 0.00013 0.00011 2.07162 A56 1.98794 0.00105 0.00015 -0.00027 -0.00012 1.98782 A57 1.75721 -0.00077 -0.00019 -0.00039 -0.00058 1.75663 A58 1.93970 0.00053 -0.00006 -0.00062 -0.00068 1.93902 A59 1.90886 0.00012 -0.00003 -0.00052 -0.00055 1.90830 A60 1.89603 -0.00001 0.00009 -0.00026 -0.00018 1.89585 A61 1.89083 0.00009 0.00011 -0.00191 -0.00180 1.88903 D1 1.19520 0.00010 -0.00043 -0.00399 -0.00442 1.19079 D2 -1.94272 0.00002 -0.00035 -0.00373 -0.00407 -1.94680 D3 -0.84223 0.00003 -0.00039 -0.00324 -0.00363 -0.84586 D4 2.30303 -0.00004 -0.00031 -0.00297 -0.00329 2.29974 D5 -2.96775 -0.00002 -0.00034 -0.00390 -0.00424 -2.97199 D6 0.17751 -0.00010 -0.00026 -0.00364 -0.00390 0.17361 D7 2.88186 -0.00003 0.00007 -0.00306 -0.00298 2.87888 D8 0.25302 0.00009 0.00045 -0.00028 0.00018 0.25319 D9 -0.25601 -0.00011 0.00015 -0.00279 -0.00263 -0.25864 D10 -2.88485 0.00001 0.00053 -0.00001 0.00053 -2.88433 D11 1.42604 -0.00010 0.00008 -0.00031 -0.00024 1.42580 D12 -2.76122 -0.00008 -0.00014 -0.00078 -0.00092 -2.76214 D13 -0.70601 0.00018 0.00001 -0.00131 -0.00129 -0.70731 D14 -2.22240 -0.00018 -0.00034 -0.00281 -0.00315 -2.22555 D15 -0.12647 -0.00016 -0.00056 -0.00327 -0.00384 -0.13030 D16 1.92874 0.00009 -0.00041 -0.00380 -0.00421 1.92453 D17 -3.13318 0.00014 0.00027 0.00239 0.00266 -3.13052 D18 -0.95850 0.00029 0.00031 0.00259 0.00290 -0.95560 D19 1.12393 0.00017 0.00019 0.00291 0.00310 1.12703 D20 1.03980 0.00004 0.00037 0.00257 0.00294 1.04274 D21 -3.06870 0.00019 0.00041 0.00277 0.00318 -3.06552 D22 -0.98627 0.00007 0.00029 0.00309 0.00338 -0.98289 D23 -0.99864 -0.00011 0.00030 0.00283 0.00313 -0.99551 D24 1.17604 0.00004 0.00034 0.00302 0.00337 1.17941 D25 -3.02471 -0.00008 0.00022 0.00334 0.00357 -3.02115 D26 3.06611 -0.00000 -0.00040 -0.00084 -0.00124 3.06487 D27 0.99993 -0.00009 -0.00042 -0.00083 -0.00126 0.99868 D28 -1.10274 0.00003 -0.00038 -0.00173 -0.00211 -1.10486 D29 -1.05734 -0.00002 -0.00050 -0.00051 -0.00101 -1.05835 D30 -3.12352 -0.00011 -0.00052 -0.00051 -0.00103 -3.12454 D31 1.05699 0.00001 -0.00048 -0.00140 -0.00188 1.05511 D32 0.99483 -0.00008 -0.00047 -0.00021 -0.00068 0.99415 D33 -1.07135 -0.00017 -0.00050 -0.00021 -0.00070 -1.07205 D34 3.10916 -0.00005 -0.00046 -0.00110 -0.00156 3.10761 D35 -0.97105 -0.00017 -0.00012 -0.00193 -0.00205 -0.97310 D36 1.13477 -0.00007 -0.00020 -0.00202 -0.00222 1.13256 D37 -3.07161 -0.00016 -0.00016 -0.00167 -0.00183 -3.07344 D38 3.09761 0.00013 -0.00009 -0.00214 -0.00223 3.09538 D39 -1.07976 0.00023 -0.00017 -0.00223 -0.00240 -1.08215 D40 0.99705 0.00015 -0.00013 -0.00188 -0.00201 0.99503 D41 1.05614 0.00000 -0.00018 -0.00187 -0.00206 1.05408 D42 -3.12122 0.00011 -0.00026 -0.00196 -0.00222 -3.12344 D43 -1.04442 0.00002 -0.00022 -0.00161 -0.00184 -1.04626 D44 -0.26610 0.00011 -0.00021 -0.00417 -0.00438 -0.27048 D45 1.87953 0.00012 -0.00025 -0.00434 -0.00460 1.87493 D46 -2.35553 0.00014 -0.00006 -0.00480 -0.00486 -2.36039 D47 0.88607 -0.00007 -0.00012 -0.00029 -0.00040 0.88567 D48 -1.34404 -0.00012 -0.00053 -0.00019 -0.00071 -1.34475 D49 2.86998 0.00013 -0.00033 -0.00064 -0.00097 2.86902 D50 -1.17733 -0.00011 -0.00009 0.00041 0.00032 -1.17701 D51 2.87574 -0.00016 -0.00050 0.00051 0.00001 2.87576 D52 0.80658 0.00009 -0.00030 0.00006 -0.00024 0.80634 D53 2.96653 -0.00002 0.00004 -0.00098 -0.00094 2.96559 D54 0.73642 -0.00007 -0.00037 -0.00088 -0.00125 0.73517 D55 -1.33274 0.00019 -0.00018 -0.00133 -0.00150 -1.33424 D56 3.02181 -0.00008 0.00021 0.00069 0.00091 3.02272 D57 -1.15192 0.00008 0.00019 -0.00032 -0.00013 -1.15205 D58 0.97788 -0.00004 0.00005 0.00095 0.00101 0.97889 D59 -0.91907 0.00006 0.00003 0.00186 0.00188 -0.91719 D60 1.31665 0.00049 0.00061 0.00262 0.00323 1.31987 D61 -2.95515 -0.00001 0.00029 0.00192 0.00221 -2.95294 D62 -3.03211 0.00027 0.00191 0.00997 0.01188 -3.02024 D63 1.12975 -0.00013 0.00144 0.00936 0.01080 1.14055 D64 -0.97817 0.00000 0.00165 0.00866 0.01031 -0.96786 D65 1.03039 0.00036 0.00157 0.00922 0.01079 1.04118 D66 -1.09093 -0.00004 0.00110 0.00861 0.00971 -1.08122 D67 3.08434 0.00009 0.00131 0.00791 0.00922 3.09356 D68 -0.94666 0.00035 0.00177 0.01035 0.01212 -0.93455 D69 -3.06798 -0.00005 0.00130 0.00974 0.01104 -3.05694 D70 1.10728 0.00008 0.00151 0.00904 0.01055 1.11783 D71 1.02007 0.00008 0.00033 -0.00181 -0.00148 1.01858 D72 3.09519 0.00000 0.00024 -0.00102 -0.00078 3.09441 D73 -1.09939 0.00017 0.00033 -0.00166 -0.00133 -1.10072 D74 3.07853 0.00009 -0.00005 0.00365 0.00359 3.08212 D75 0.97934 0.00007 0.00005 0.00351 0.00356 0.98290 D76 -1.10286 -0.00012 -0.00008 0.00475 0.00467 -1.09819 D77 -2.43957 0.00003 0.00427 0.03847 0.04274 -2.39683 D78 -0.29793 0.00045 0.00454 0.03875 0.04329 -0.25464 D79 1.76805 0.00001 0.00457 0.03840 0.04296 1.81102 D80 -3.10618 0.00001 -0.00108 -0.00933 -0.01041 -3.11659 D81 0.93866 -0.00003 -0.00117 -0.00982 -0.01099 0.92767 D82 -0.89002 0.00052 -0.00108 -0.01020 -0.01128 -0.90130 D83 -3.04942 0.00046 0.00017 0.00977 0.00994 -3.03948 D84 1.04893 0.00001 0.00017 0.01026 0.01044 1.05937 D85 -1.13226 -0.00030 0.00015 0.01084 0.01099 -1.12127 D86 -1.80190 0.00032 0.00039 0.00178 0.00217 -1.79973 D87 0.41610 0.00009 0.00019 0.00020 0.00039 0.41649 D88 2.65297 -0.00070 0.00011 -0.00006 0.00004 2.65302 Item Value Threshold Converged? Maximum Force 0.002584 0.002500 NO RMS Force 0.000474 0.001667 YES Maximum Displacement 0.105096 0.010000 NO RMS Displacement 0.022060 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516751 0.000000 3 O 2.399867 1.232982 0.000000 4 N 2.446534 1.364849 2.280318 0.000000 5 C 3.810089 2.466624 2.814076 1.465216 0.000000 6 C 4.689237 3.270123 3.271559 2.520717 1.545036 7 C 6.077223 4.607879 4.445719 3.834549 2.497393 8 C 6.702279 5.346382 5.460436 4.283251 2.910572 9 O 6.062587 4.842995 5.158951 3.695483 2.429730 10 C 4.793650 3.708484 4.276877 2.442377 1.533108 11 O 4.686287 3.904382 4.630382 2.782432 2.383698 12 C 7.370745 6.129149 6.397615 4.948442 3.818646 13 O 8.302703 7.148586 7.522914 5.881583 4.783047 14 P 8.773724 7.818218 8.391759 6.476807 5.648565 15 O 9.950437 9.031437 9.621206 7.680795 6.827238 16 O 7.484603 6.704510 7.450198 5.343219 4.798526 17 O 9.253471 8.324964 8.878012 7.034103 6.323516 18 O 6.193910 4.688751 4.255845 4.199735 2.862632 19 O 4.547355 3.150162 2.741602 2.979424 2.486191 20 H 1.095392 2.137621 2.768995 3.100207 4.316301 21 H 1.093160 2.135693 2.649799 3.218430 4.538393 22 H 1.094012 2.195937 3.305168 2.571011 4.024740 23 H 2.545517 2.032551 3.144681 1.012051 2.108913 24 H 4.027937 2.650585 2.670863 2.099658 1.095274 25 H 4.949834 3.711338 3.953188 2.793184 2.155717 26 H 6.809252 5.351247 5.100679 4.653501 3.448429 27 H 7.603205 6.216943 6.219875 5.224762 3.795168 28 H 5.023652 4.080504 4.789032 2.721919 2.173529 29 H 5.561261 4.850628 5.597167 3.681807 3.224046 30 H 6.779713 5.655635 6.066987 4.436406 3.566363 31 H 8.060532 6.764211 6.896096 5.685177 4.543400 32 H 7.833888 7.208743 8.049683 5.864922 5.513437 33 H 10.217859 9.267468 9.786885 7.979356 7.214787 34 H 7.151713 5.650475 5.185906 5.139537 3.760828 35 H 3.936814 2.520453 1.856146 2.703121 2.426726 6 7 8 9 10 6 C 0.000000 7 C 1.543522 0.000000 8 C 2.545449 1.545758 0.000000 9 O 2.877537 2.456624 1.425948 0.000000 10 C 2.483590 2.880057 2.411494 1.416525 0.000000 11 O 3.717260 4.143940 3.595003 2.274535 1.397919 12 C 3.231521 2.568881 1.532935 2.459500 3.108519 13 O 4.517189 3.798462 2.401298 2.846769 3.691970 14 P 5.533953 5.137719 3.805416 3.918441 4.390041 15 O 6.846954 6.320383 4.867096 4.836023 5.453508 16 O 4.976575 5.014136 3.843284 3.535302 3.486453 17 O 5.891651 5.616515 4.577157 5.012305 5.307156 18 O 2.377379 1.419964 2.441073 2.962417 3.484220 19 O 1.401950 2.430335 3.785959 4.208667 3.770208 20 H 5.369310 6.632306 7.214247 6.445636 5.245109 21 H 5.146711 6.592485 7.379911 6.893208 5.650192 22 H 4.967236 6.379426 6.803574 6.080190 4.711066 23 H 3.281726 4.506407 4.656728 3.859070 2.465230 24 H 2.166954 2.689351 3.198817 2.639784 2.140275 25 H 1.103071 2.152604 2.757253 3.172252 2.652988 26 H 2.154024 1.101751 2.181383 3.391516 3.845452 27 H 3.468597 2.161215 1.096156 1.994062 3.277768 28 H 2.717811 3.269193 2.706148 2.064770 1.103825 29 H 4.398457 4.629313 3.768460 2.401641 1.921619 30 H 3.003650 2.891514 2.192964 2.775615 2.900309 31 H 3.630243 2.785003 2.169664 3.394950 4.080409 32 H 5.738500 5.908829 4.797676 4.443380 4.233643 33 H 6.734098 6.327141 5.253893 5.761323 6.182907 34 H 3.231258 1.958205 2.652517 3.351134 4.162272 35 H 1.946112 2.978720 4.285333 4.455398 3.906270 11 12 13 14 15 11 O 0.000000 12 C 4.324266 0.000000 13 O 4.590439 1.443562 0.000000 14 P 5.062561 2.668047 1.595075 0.000000 15 O 5.882047 3.923941 2.573361 1.472551 0.000000 16 O 3.984027 2.977661 2.477753 1.621375 2.662709 17 O 6.178335 3.113724 2.591724 1.626673 2.599019 18 O 4.452566 3.792982 4.814967 6.244106 7.281218 19 O 4.857452 4.451250 5.812704 6.846062 8.190612 20 H 4.901928 8.027619 8.884277 9.396907 10.490276 21 H 5.692655 7.988986 9.022873 9.506067 10.748886 22 H 4.501148 7.300190 8.125210 8.401360 9.545470 23 H 2.436039 5.171108 5.916576 6.287351 7.418917 24 H 2.625698 4.415957 5.302407 6.321240 7.387808 25 H 3.954479 2.881064 4.193863 4.985184 6.389079 26 H 5.170679 2.692589 4.015491 5.359910 6.577306 27 H 4.257741 2.128909 2.551776 4.107750 4.918871 28 H 2.056496 2.817387 3.386194 3.775761 4.967839 29 H 0.971943 4.311511 4.266228 4.554610 5.194573 30 H 4.136444 1.091991 2.091783 2.721969 4.154116 31 H 5.355595 1.095596 2.065838 3.248808 4.432375 32 H 4.575421 3.875587 3.353196 2.168642 2.917782 33 H 7.033595 3.795218 3.104831 2.152597 2.621197 34 H 5.099128 3.962420 4.843121 6.373375 7.295998 35 H 4.770403 5.148481 6.434102 7.470231 8.767876 16 17 18 19 20 16 O 0.000000 17 O 2.499906 0.000000 18 O 6.124416 6.899961 0.000000 19 O 6.298935 7.040570 2.813375 0.000000 20 H 8.108444 10.015317 6.551297 5.252349 0.000000 21 H 8.244500 9.843819 6.722242 4.732834 1.764032 22 H 6.999542 8.856268 6.681437 5.048068 1.782081 23 H 4.980707 6.904137 4.964667 3.917895 3.140297 24 H 5.587145 7.134252 2.472062 2.812653 4.289590 25 H 4.372315 5.118824 3.321866 2.022388 5.769765 26 H 5.447082 5.563170 2.083224 2.647973 7.446397 27 H 4.468778 4.992159 2.584782 4.572265 8.029272 28 H 2.675003 4.503440 4.201395 4.014706 5.634924 29 H 3.503769 5.816463 5.019479 5.640304 5.767555 30 H 2.546532 2.891814 4.238026 4.208725 7.526459 31 H 3.850632 3.278261 4.004855 4.623476 8.763757 32 H 0.970326 2.697382 7.041977 7.012287 8.475773 33 H 3.317658 0.970573 7.574339 7.861550 10.973559 34 H 6.484546 7.053592 0.969162 3.657911 7.475960 35 H 6.812227 7.799930 2.968105 0.980611 4.520486 21 22 23 24 25 21 H 0.000000 22 H 1.783240 0.000000 23 H 3.447659 2.258825 0.000000 24 H 4.780965 4.441275 2.771117 0.000000 25 H 5.358222 5.025349 3.338756 3.058697 0.000000 26 H 7.199515 7.120347 5.353577 3.714924 2.452302 27 H 8.300534 7.758377 5.609308 3.837259 3.795863 28 H 5.806333 4.754363 2.558022 3.060998 2.414186 29 H 6.574733 5.268009 3.232717 3.490979 4.511379 30 H 7.355890 6.607894 4.572829 4.386489 2.331142 31 H 8.580089 8.056226 6.019695 5.096631 3.262147 32 H 8.574177 7.231234 5.381416 6.351242 5.049041 33 H 10.805585 9.826287 7.861534 7.982722 5.990534 34 H 7.683759 7.635091 5.863344 3.345270 4.066956 35 H 4.125568 4.598907 3.710430 2.476502 2.739593 26 27 28 29 30 26 H 0.000000 27 H 2.606958 0.000000 28 H 4.028594 3.688933 0.000000 29 H 5.609262 4.317990 2.303152 0.000000 30 H 3.046589 3.060679 2.270672 4.185131 0.000000 31 H 2.460364 2.487463 3.803492 5.391967 1.773594 32 H 6.315910 5.438418 3.342430 4.052010 3.331246 33 H 6.191130 5.517278 5.429784 6.618200 3.744847 34 H 2.311762 2.392853 4.860471 5.547087 4.612751 35 H 3.402892 5.021493 4.327159 5.643639 4.927931 31 32 33 34 35 31 H 0.000000 32 H 4.673718 0.000000 33 H 3.787158 3.434813 0.000000 34 H 4.024237 7.434914 7.630798 0.000000 35 H 5.430701 7.516840 8.646001 3.870518 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.831079 -2.291098 -0.554446 2 6 0 4.045854 -1.012986 -0.329978 3 8 0 4.613576 0.077277 -0.233740 4 7 0 2.690879 -1.148718 -0.238155 5 6 0 1.853431 -0.070697 0.294208 6 6 0 1.524723 1.028911 -0.740174 7 6 0 0.657507 2.096218 -0.039280 8 6 0 -0.604971 1.459896 0.585708 9 8 0 -0.275059 0.332714 1.394378 10 6 0 0.524747 -0.661759 0.779662 11 8 0 0.793412 -1.646103 1.735206 12 6 0 -1.691571 1.139851 -0.447133 13 8 0 -2.865287 0.710894 0.275542 14 15 0 -3.756058 -0.529708 -0.184565 15 8 0 -4.926512 -0.777316 0.674000 16 8 0 -2.624918 -1.684460 -0.310771 17 8 0 -4.125626 -0.298442 -1.751728 18 8 0 1.471592 2.686303 0.963399 19 8 0 2.639635 1.611236 -1.359312 20 1 0 5.414665 -2.509001 0.346568 21 1 0 5.538909 -2.129590 -1.371692 22 1 0 4.201753 -3.154944 -0.788074 23 1 0 2.335066 -2.085879 -0.098965 24 1 0 2.353392 0.384879 1.155669 25 1 0 0.914178 0.571362 -1.536823 26 1 0 0.364723 2.843098 -0.794464 27 1 0 -1.039425 2.171882 1.296963 28 1 0 -0.025457 -1.100686 -0.070660 29 1 0 -0.064133 -1.963953 2.064236 30 1 0 -1.376243 0.368819 -1.153195 31 1 0 -1.950843 2.040956 -1.013805 32 1 0 -2.999025 -2.501265 -0.677386 33 1 0 -5.043100 0.009953 -1.823455 34 1 0 0.992437 3.434587 1.350381 35 1 0 3.436533 1.379590 -0.836922 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6459028 0.1737321 0.1567442 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1829.5343381389 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65586718 A.U. after 10 cycles Convg = 0.9284D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001820276 RMS 0.000386462 Step number 62 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.69D-01 RLast= 8.84D-02 DXMaxT set to 1.25D-01 Eigenvalues --- -0.00010 0.00000 0.00000 0.00117 0.00254 Eigenvalues --- 0.00305 0.00479 0.00571 0.00908 0.00998 Eigenvalues --- 0.01172 0.01434 0.01543 0.01701 0.02428 Eigenvalues --- 0.02891 0.03060 0.03866 0.04387 0.04512 Eigenvalues --- 0.04872 0.04988 0.05204 0.05394 0.05474 Eigenvalues --- 0.05920 0.06166 0.06450 0.06535 0.06783 Eigenvalues --- 0.07050 0.07279 0.07384 0.07962 0.09312 Eigenvalues --- 0.10555 0.10714 0.11869 0.12495 0.13217 Eigenvalues --- 0.13745 0.14668 0.15013 0.15260 0.15505 Eigenvalues --- 0.15730 0.15882 0.16039 0.16166 0.16332 Eigenvalues --- 0.16557 0.16687 0.16984 0.18135 0.19166 Eigenvalues --- 0.19582 0.20163 0.20636 0.21837 0.23721 Eigenvalues --- 0.23906 0.24908 0.25157 0.25713 0.26309 Eigenvalues --- 0.26682 0.27326 0.28448 0.30247 0.33978 Eigenvalues --- 0.34134 0.34206 0.34286 0.34333 0.34381 Eigenvalues --- 0.34456 0.34649 0.34700 0.34827 0.36562 Eigenvalues --- 0.38124 0.39437 0.39812 0.41008 0.42602 Eigenvalues --- 0.44017 0.46180 0.50921 0.51044 0.51495 Eigenvalues --- 0.56513 0.60510 0.62332 0.65927 0.71274 Eigenvalues --- 0.76865 0.90598 0.97762 1.002971000.00000 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 Eigenvalue 1 out of range, new value = 0.000101 Eigenvector: 1 R1 -0.00182 R2 -0.00167 R3 0.00029 R4 -0.00034 R5 0.00813 R6 0.00468 R7 0.00298 R8 -0.00039 R9 0.00903 R10 0.01835 R11 -0.00367 R12 -0.01132 R13 0.00625 R14 -0.00029 R15 -0.00615 R16 -0.00427 R17 0.00020 R18 0.00019 R19 -0.00925 R20 0.00108 R21 0.00803 R22 0.01417 R23 0.00355 R24 0.00165 R25 -0.01032 R26 0.00405 R27 -0.00112 R28 -0.03818 R29 -0.00675 R30 0.01635 R31 0.02468 R32 -0.01424 R33 -0.01110 R34 0.00042 R35 0.00515 A1 -0.01322 A2 0.00401 A3 -0.00643 A4 0.00518 A5 0.00600 A6 0.00503 A7 -0.00454 A8 -0.00299 A9 0.00754 A10 0.02030 A11 0.03366 A12 0.02388 A13 -0.01407 A14 0.00839 A15 -0.01039 A16 0.03496 A17 0.00498 A18 -0.02416 A19 0.01324 A20 -0.00052 A21 0.00097 A22 0.00386 A23 -0.01230 A24 -0.00664 A25 -0.00719 A26 -0.00163 A27 -0.01312 A28 0.01743 A29 0.00504 A30 -0.00164 A31 0.00743 A32 -0.03540 A33 0.02312 A34 -0.02890 A35 0.01307 A36 0.02867 A37 0.01881 A38 0.02205 A39 -0.00533 A40 -0.00011 A41 -0.01488 A42 -0.00567 A43 0.00374 A44 0.02684 A45 -0.02515 A46 -0.03233 A47 0.05952 A48 -0.01138 A49 0.00196 A50 0.00881 A51 -0.00100 A52 -0.00304 A53 -0.01183 A54 0.04259 A55 0.01924 A56 -0.00966 A57 -0.03683 A58 0.01090 A59 0.00770 A60 -0.00525 A61 -0.00147 D1 0.02634 D2 0.02235 D3 0.02524 D4 0.02126 D5 0.02022 D6 0.01623 D7 0.04006 D8 -0.13098 D9 0.03604 D10 -0.13499 D11 0.02228 D12 0.06351 D13 0.03326 D14 0.19400 D15 0.23523 D16 0.20498 D17 -0.02761 D18 -0.01247 D19 -0.02053 D20 -0.05381 D21 -0.03867 D22 -0.04673 D23 -0.04702 D24 -0.03188 D25 -0.03995 D26 0.09824 D27 0.10667 D28 0.10548 D29 0.10811 D30 0.11655 D31 0.11535 D32 0.11976 D33 0.12820 D34 0.12700 D35 -0.00684 D36 0.00919 D37 -0.00043 D38 -0.01846 D39 -0.00243 D40 -0.01204 D41 -0.00526 D42 0.01077 D43 0.00115 D44 -0.09768 D45 -0.07723 D46 -0.09386 D47 0.03645 D48 0.09899 D49 0.06948 D50 0.03193 D51 0.09448 D52 0.06497 D53 0.01889 D54 0.08144 D55 0.05192 D56 0.13397 D57 0.13422 D58 0.15143 D59 0.00577 D60 -0.05998 D61 -0.03219 D62 -0.17617 D63 -0.12491 D64 -0.15577 D65 -0.13197 D66 -0.08070 D67 -0.11156 D68 -0.14949 D69 -0.09823 D70 -0.12909 D71 -0.08680 D72 -0.08966 D73 -0.09714 D74 -0.00391 D75 -0.01870 D76 -0.00509 D77 -0.03071 D78 -0.09374 D79 -0.08841 D80 0.24910 D81 0.23542 D82 0.26781 D83 0.07453 D84 0.07607 D85 0.10623 D86 0.19070 D87 0.21327 D88 0.20530 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.49837 1.07934 -1.14876 -0.10544 0.67649 Cosine: 0.728 > 0.500 Length: 0.515 GDIIS step was calculated using 5 of the last 19 vectors. Maximum step size ( 0.125) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.03997072 RMS(Int)= 0.00072999 Iteration 2 RMS(Cart)= 0.00133015 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86624 0.00058 0.00151 -0.00079 0.00072 2.86696 R2 2.06999 -0.00001 -0.00009 0.00007 -0.00002 2.06998 R3 2.06577 0.00003 0.00003 0.00005 0.00007 2.06585 R4 2.06738 0.00005 -0.00004 0.00007 0.00002 2.06741 R5 2.33000 -0.00131 -0.00081 -0.00011 -0.00092 2.32908 R6 2.57919 -0.00017 0.00025 0.00004 0.00029 2.57948 R7 2.76886 -0.00058 -0.00009 -0.00035 -0.00043 2.76843 R8 1.91250 0.00002 0.00015 0.00002 0.00018 1.91268 R9 2.91969 -0.00037 -0.00081 0.00007 -0.00074 2.91896 R10 2.89715 -0.00028 -0.00022 -0.00068 -0.00090 2.89625 R11 2.06977 -0.00009 -0.00004 0.00016 0.00012 2.06989 R12 2.91683 0.00017 0.00020 0.00037 0.00056 2.91740 R13 2.64930 0.00024 -0.00017 0.00009 -0.00007 2.64923 R14 2.08450 -0.00012 -0.00003 0.00008 0.00005 2.08455 R15 2.92106 0.00001 -0.00027 0.00058 0.00031 2.92137 R16 2.68334 -0.00000 0.00018 0.00011 0.00029 2.68363 R17 2.08201 -0.00023 -0.00028 0.00016 -0.00012 2.08189 R18 2.69465 0.00038 0.00045 -0.00038 0.00007 2.69472 R19 2.89683 -0.00025 -0.00078 0.00105 0.00027 2.89709 R20 2.07144 0.00024 0.00018 -0.00004 0.00015 2.07158 R21 2.67685 0.00046 -0.00025 0.00067 0.00041 2.67726 R22 2.64168 -0.00070 -0.00060 -0.00026 -0.00086 2.64083 R23 2.08593 0.00008 0.00069 -0.00144 -0.00074 2.08518 R24 1.83671 -0.00014 -0.00017 0.00002 -0.00015 1.83655 R25 2.72794 0.00082 0.00086 0.00021 0.00107 2.72901 R26 2.06356 0.00001 0.00021 -0.00026 -0.00005 2.06351 R27 2.07038 -0.00033 -0.00023 -0.00031 -0.00054 2.06983 R28 3.01426 -0.00040 0.00036 -0.00031 0.00004 3.01430 R29 2.78272 0.00062 0.00076 -0.00044 0.00032 2.78304 R30 3.06395 -0.00003 -0.00073 0.00093 0.00019 3.06415 R31 3.07397 0.00019 -0.00023 -0.00032 -0.00055 3.07342 R32 1.83365 0.00147 0.00177 -0.00027 0.00150 1.83515 R33 1.83412 0.00143 0.00159 -0.00024 0.00135 1.83546 R34 1.83145 0.00002 -0.00001 0.00001 0.00000 1.83145 R35 1.85309 -0.00043 -0.00028 -0.00010 -0.00038 1.85270 A1 1.89833 0.00012 0.00002 0.00094 0.00096 1.89929 A2 1.89796 0.00009 0.00015 -0.00039 -0.00025 1.89771 A3 1.98141 -0.00001 -0.00012 0.00029 0.00018 1.98159 A4 1.87482 -0.00001 0.00018 -0.00024 -0.00006 1.87476 A5 1.90186 -0.00016 -0.00026 -0.00017 -0.00043 1.90143 A6 1.90656 -0.00004 0.00005 -0.00046 -0.00041 1.90615 A7 2.11566 0.00029 0.00040 0.00021 0.00061 2.11627 A8 2.02652 -0.00015 -0.00031 0.00001 -0.00030 2.02622 A9 2.14100 -0.00013 -0.00009 -0.00022 -0.00031 2.14069 A10 2.11612 -0.00043 -0.00085 -0.00014 -0.00099 2.11513 A11 2.03798 0.00018 -0.00116 -0.00075 -0.00192 2.03606 A12 2.01571 0.00017 -0.00056 -0.00117 -0.00174 2.01398 A13 1.98448 -0.00011 0.00003 0.00030 0.00033 1.98480 A14 1.90365 0.00014 -0.00022 -0.00031 -0.00052 1.90312 A15 1.90806 -0.00005 0.00005 0.00075 0.00079 1.90885 A16 1.87758 -0.00001 0.00038 -0.00247 -0.00210 1.87548 A17 1.90461 -0.00014 -0.00077 0.00005 -0.00072 1.90390 A18 1.88275 0.00019 0.00058 0.00173 0.00231 1.88506 A19 1.88352 0.00004 -0.00004 -0.00069 -0.00073 1.88279 A20 2.00655 -0.00039 -0.00039 0.00041 0.00002 2.00656 A21 1.88184 0.00015 -0.00013 -0.00012 -0.00025 1.88159 A22 1.93920 0.00034 -0.00021 -0.00025 -0.00046 1.93874 A23 1.87947 -0.00014 0.00022 0.00043 0.00064 1.88011 A24 1.86870 0.00002 0.00061 0.00025 0.00086 1.86956 A25 1.93673 0.00027 0.00050 0.00113 0.00163 1.93837 A26 1.86073 -0.00004 0.00051 -0.00068 -0.00016 1.86056 A27 1.88263 0.00001 0.00009 0.00068 0.00078 1.88341 A28 1.93244 -0.00004 -0.00021 -0.00071 -0.00091 1.93153 A29 1.91682 -0.00012 -0.00035 -0.00034 -0.00069 1.91614 A30 1.93334 -0.00007 -0.00053 -0.00005 -0.00058 1.93276 A31 1.94522 -0.00043 -0.00040 0.00061 0.00021 1.94543 A32 1.97410 0.00063 0.00018 0.00254 0.00272 1.97682 A33 1.89513 0.00008 0.00060 -0.00168 -0.00108 1.89405 A34 1.96174 -0.00007 -0.00028 0.00027 -0.00001 1.96173 A35 1.81024 0.00037 0.00051 0.00006 0.00057 1.81081 A36 1.86696 -0.00063 -0.00055 -0.00228 -0.00284 1.86412 A37 2.02582 0.00007 -0.00019 -0.00055 -0.00075 2.02507 A38 1.93487 0.00002 0.00030 -0.00082 -0.00052 1.93435 A39 1.89795 -0.00016 -0.00134 0.00134 0.00000 1.89796 A40 1.91917 -0.00018 -0.00047 -0.00010 -0.00057 1.91860 A41 1.88203 0.00014 0.00084 0.00002 0.00086 1.88289 A42 1.90924 0.00016 0.00046 0.00029 0.00076 1.91000 A43 1.92023 0.00001 0.00023 -0.00074 -0.00052 1.91971 A44 1.86723 -0.00067 -0.00029 -0.00172 -0.00201 1.86522 A45 1.87661 0.00128 0.00047 0.00218 0.00264 1.87926 A46 1.95884 -0.00007 -0.00060 0.00076 0.00016 1.95899 A47 1.92252 -0.00021 0.00040 -0.00102 -0.00061 1.92191 A48 1.92694 -0.00032 -0.00047 0.00320 0.00273 1.92967 A49 1.88696 -0.00084 -0.00002 -0.00459 -0.00460 1.88236 A50 1.89088 0.00013 0.00023 -0.00074 -0.00051 1.89037 A51 2.14215 0.00182 0.00095 0.00226 0.00320 2.14535 A52 1.98940 -0.00004 0.00035 -0.00024 0.00011 1.98951 A53 1.75869 0.00144 0.00090 0.00100 0.00190 1.76059 A54 1.86942 -0.00091 -0.00169 0.00046 -0.00122 1.86819 A55 2.07162 -0.00070 -0.00115 -0.00026 -0.00141 2.07021 A56 1.98782 0.00106 0.00141 0.00104 0.00245 1.99027 A57 1.75663 -0.00098 -0.00006 -0.00213 -0.00219 1.75444 A58 1.93902 0.00032 0.00161 -0.00260 -0.00099 1.93803 A59 1.90830 0.00009 -0.00007 0.00109 0.00102 1.90932 A60 1.89585 0.00002 0.00020 0.00015 0.00035 1.89620 A61 1.88903 0.00058 0.00136 -0.00001 0.00135 1.89038 D1 1.19079 0.00012 0.00085 -0.00600 -0.00515 1.18563 D2 -1.94680 0.00004 0.00028 -0.00635 -0.00607 -1.95287 D3 -0.84586 0.00001 0.00054 -0.00602 -0.00548 -0.85134 D4 2.29974 -0.00007 -0.00003 -0.00637 -0.00639 2.29335 D5 -2.97199 -0.00001 0.00045 -0.00535 -0.00490 -2.97689 D6 0.17361 -0.00009 -0.00012 -0.00569 -0.00581 0.16780 D7 2.87888 0.00004 -0.00176 0.00126 -0.00050 2.87838 D8 0.25319 0.00013 0.00375 0.00594 0.00969 0.26288 D9 -0.25864 -0.00005 -0.00234 0.00091 -0.00143 -0.26007 D10 -2.88433 0.00005 0.00317 0.00559 0.00876 -2.87557 D11 1.42580 -0.00008 0.00176 -0.00276 -0.00101 1.42479 D12 -2.76214 -0.00006 0.00210 -0.00593 -0.00384 -2.76597 D13 -0.70731 0.00021 0.00270 -0.00359 -0.00089 -0.70820 D14 -2.22555 -0.00017 -0.00385 -0.00728 -0.01112 -2.23667 D15 -0.13030 -0.00015 -0.00351 -0.01045 -0.01396 -0.14426 D16 1.92453 0.00012 -0.00291 -0.00810 -0.01101 1.91352 D17 -3.13052 0.00010 -0.00084 0.00177 0.00093 -3.12960 D18 -0.95560 0.00028 -0.00143 0.00119 -0.00025 -0.95584 D19 1.12703 0.00016 -0.00101 0.00169 0.00068 1.12771 D20 1.04274 -0.00001 -0.00085 0.00370 0.00285 1.04559 D21 -3.06552 0.00018 -0.00144 0.00312 0.00168 -3.06384 D22 -0.98289 0.00006 -0.00101 0.00362 0.00261 -0.98029 D23 -0.99551 -0.00015 -0.00133 0.00298 0.00165 -0.99387 D24 1.17941 0.00004 -0.00192 0.00240 0.00047 1.17989 D25 -3.02115 -0.00008 -0.00150 0.00290 0.00140 -3.01974 D26 3.06487 -0.00001 0.00009 -0.00502 -0.00494 3.05994 D27 0.99868 -0.00010 -0.00028 -0.00540 -0.00568 0.99300 D28 -1.10486 0.00009 0.00055 -0.00526 -0.00471 -1.10956 D29 -1.05835 -0.00006 0.00023 -0.00640 -0.00617 -1.06452 D30 -3.12454 -0.00015 -0.00015 -0.00677 -0.00692 -3.13146 D31 1.05511 0.00004 0.00069 -0.00663 -0.00594 1.04917 D32 0.99415 -0.00013 -0.00017 -0.00674 -0.00691 0.98723 D33 -1.07205 -0.00022 -0.00055 -0.00711 -0.00766 -1.07971 D34 3.10761 -0.00003 0.00029 -0.00697 -0.00668 3.10092 D35 -0.97310 -0.00012 0.00036 0.00104 0.00140 -0.97170 D36 1.13256 -0.00003 0.00072 0.00041 0.00113 1.13368 D37 -3.07344 -0.00013 0.00043 0.00034 0.00077 -3.07267 D38 3.09538 0.00013 0.00104 0.00119 0.00223 3.09760 D39 -1.08215 0.00021 0.00140 0.00056 0.00196 -1.08020 D40 0.99503 0.00011 0.00111 0.00049 0.00160 0.99663 D41 1.05408 0.00001 0.00030 0.00077 0.00106 1.05515 D42 -3.12344 0.00009 0.00066 0.00014 0.00079 -3.12265 D43 -1.04626 -0.00001 0.00036 0.00007 0.00043 -1.04582 D44 -0.27048 0.00012 0.00648 0.00168 0.00816 -0.26232 D45 1.87493 0.00014 0.00595 0.00086 0.00682 1.88175 D46 -2.36039 0.00016 0.00646 0.00139 0.00785 -2.35254 D47 0.88567 -0.00010 0.00005 -0.00458 -0.00453 0.88114 D48 -1.34475 -0.00017 0.00061 -0.00756 -0.00695 -1.35170 D49 2.86902 0.00017 0.00080 -0.00515 -0.00436 2.86466 D50 -1.17701 -0.00020 -0.00078 -0.00400 -0.00478 -1.18179 D51 2.87576 -0.00027 -0.00021 -0.00699 -0.00720 2.86856 D52 0.80634 0.00007 -0.00003 -0.00457 -0.00461 0.80173 D53 2.96559 0.00000 0.00026 -0.00324 -0.00298 2.96262 D54 0.73517 -0.00007 0.00082 -0.00622 -0.00540 0.72978 D55 -1.33424 0.00027 0.00100 -0.00381 -0.00281 -1.33705 D56 3.02272 -0.00013 -0.00491 0.00146 -0.00344 3.01928 D57 -1.15205 0.00015 -0.00410 0.00202 -0.00208 -1.15414 D58 0.97889 -0.00008 -0.00504 0.00107 -0.00397 0.97492 D59 -0.91719 0.00012 -0.00013 0.00312 0.00299 -0.91419 D60 1.31987 0.00056 -0.00044 0.00730 0.00686 1.32673 D61 -2.95294 0.00001 -0.00093 0.00477 0.00384 -2.94910 D62 -3.02024 0.00032 -0.00536 0.02204 0.01668 -3.00356 D63 1.14055 -0.00011 -0.00472 0.01611 0.01139 1.15194 D64 -0.96786 -0.00007 -0.00488 0.01724 0.01236 -0.95550 D65 1.04118 0.00043 -0.00473 0.01883 0.01410 1.05528 D66 -1.08122 0.00000 -0.00410 0.01291 0.00881 -1.07241 D67 3.09356 0.00004 -0.00426 0.01403 0.00978 3.10333 D68 -0.93455 0.00038 -0.00488 0.01995 0.01507 -0.91948 D69 -3.05694 -0.00005 -0.00424 0.01402 0.00978 -3.04717 D70 1.11783 -0.00001 -0.00440 0.01515 0.01075 1.12857 D71 1.01858 0.00013 0.00006 0.00317 0.00323 1.02182 D72 3.09441 0.00004 -0.00088 0.00435 0.00346 3.09787 D73 -1.10072 0.00023 0.00015 0.00363 0.00378 -1.09694 D74 3.08212 0.00013 -0.00277 0.01291 0.01014 3.09226 D75 0.98290 0.00011 -0.00285 0.01311 0.01026 0.99316 D76 -1.09819 -0.00018 -0.00404 0.01317 0.00913 -1.08906 D77 -2.39683 -0.00004 -0.02760 0.08705 0.05944 -2.33739 D78 -0.25464 0.00050 -0.02833 0.09135 0.06303 -0.19161 D79 1.81102 -0.00004 -0.02833 0.08954 0.06121 1.87223 D80 -3.11659 0.00003 0.00646 0.00610 0.01256 -3.10402 D81 0.92767 -0.00011 0.00703 0.00585 0.01288 0.94055 D82 -0.90130 0.00067 0.00723 0.00766 0.01489 -0.88641 D83 -3.03948 0.00056 -0.00371 0.01381 0.01010 -3.02937 D84 1.05937 -0.00011 -0.00418 0.01348 0.00930 1.06867 D85 -1.12127 -0.00027 -0.00526 0.01400 0.00873 -1.11254 D86 -1.79973 0.00022 -0.00827 0.00643 -0.00184 -1.80157 D87 0.41649 0.00022 -0.00812 0.00723 -0.00089 0.41560 D88 2.65302 -0.00073 -0.00875 0.00600 -0.00275 2.65026 Item Value Threshold Converged? Maximum Force 0.001820 0.002500 YES RMS Force 0.000386 0.001667 YES Maximum Displacement 0.205796 0.010000 NO RMS Displacement 0.040473 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517130 0.000000 3 O 2.400204 1.232495 0.000000 4 N 2.446765 1.365003 2.279843 0.000000 5 C 3.809712 2.465868 2.812533 1.464988 0.000000 6 C 4.688700 3.268797 3.268369 2.520465 1.544645 7 C 6.076122 4.606044 4.442048 3.834009 2.496650 8 C 6.702880 5.346045 5.458014 4.284198 2.910899 9 O 6.061347 4.841479 5.156726 3.694370 2.429071 10 C 4.793643 3.707964 4.275764 2.441344 1.532630 11 O 4.683396 3.902814 4.631185 2.777952 2.382944 12 C 7.382251 6.138584 6.403615 4.958892 3.826213 13 O 8.328656 7.170005 7.537679 5.905593 4.801203 14 P 8.768180 7.810211 8.381581 6.468082 5.633421 15 O 9.974073 9.048485 9.631087 7.699287 6.835834 16 O 7.473464 6.687322 7.429358 5.323546 4.760238 17 O 9.176561 8.258091 8.822991 6.961737 6.263440 18 O 6.191395 4.685955 4.251467 4.198949 2.862478 19 O 4.546621 3.148634 2.737651 2.979413 2.485836 20 H 1.095384 2.138651 2.768429 3.103371 4.318558 21 H 1.093199 2.135873 2.651893 3.216682 4.536756 22 H 1.094025 2.196407 3.305637 2.570836 4.023931 23 H 2.544928 2.031601 3.142785 1.012145 2.107678 24 H 4.027916 2.650513 2.670683 2.100080 1.095338 25 H 4.950167 3.710630 3.950376 2.793121 2.155207 26 H 6.809342 5.350414 5.097763 4.653773 3.448082 27 H 7.600667 6.213518 6.214024 5.223430 3.793331 28 H 5.026034 4.080702 4.786625 2.722370 2.172398 29 H 5.555793 4.847317 5.597316 3.674962 3.222623 30 H 6.798476 5.672940 6.082184 4.452792 3.579053 31 H 8.064606 6.765983 6.893989 5.688554 4.544418 32 H 7.799578 7.171539 8.012876 5.823195 5.458132 33 H 10.143476 9.205161 9.736867 7.913080 7.164880 34 H 7.149298 5.647752 5.181112 5.139330 3.761450 35 H 3.930515 2.514378 1.849232 2.699645 2.426588 6 7 8 9 10 6 C 0.000000 7 C 1.543820 0.000000 8 C 2.547254 1.545920 0.000000 9 O 2.877720 2.456965 1.425987 0.000000 10 C 2.480977 2.878228 2.411148 1.416745 0.000000 11 O 3.714915 4.144056 3.595055 2.275059 1.397465 12 C 3.240486 2.571443 1.533076 2.459641 3.111963 13 O 4.531649 3.801145 2.404185 2.857876 3.712033 14 P 5.534516 5.130960 3.787963 3.881257 4.362216 15 O 6.858558 6.318600 4.860581 4.827279 5.459520 16 O 4.978403 4.995115 3.798297 3.439268 3.413895 17 O 5.860866 5.606792 4.558553 4.954973 5.227146 18 O 2.377599 1.420118 2.440567 2.964581 3.485539 19 O 1.401911 2.430171 3.787042 4.208613 3.768001 20 H 5.369839 6.632158 7.216728 6.447899 5.250194 21 H 5.144296 6.590239 7.379037 6.890653 5.647666 22 H 4.968297 6.379477 6.804900 6.077788 4.709539 23 H 3.284175 4.507054 4.658645 3.856313 2.463416 24 H 2.166130 2.686954 3.196195 2.638015 2.141630 25 H 1.103098 2.153367 2.760477 3.172136 2.648499 26 H 2.154825 1.101690 2.180977 3.391188 3.842695 27 H 3.469036 2.160611 1.096234 1.994583 3.277747 28 H 2.711237 3.263286 2.704470 2.065200 1.103431 29 H 4.394613 4.630185 3.769650 2.405108 1.919806 30 H 3.020477 2.899851 2.193180 2.772148 2.901376 31 H 3.631516 2.782255 2.169128 3.394696 4.079488 32 H 5.730894 5.886093 4.750518 4.340345 4.142260 33 H 6.705690 6.324485 5.248068 5.724358 6.119020 34 H 3.231482 1.958573 2.653046 3.355693 4.165410 35 H 1.946836 2.982128 4.288701 4.457488 3.905380 11 12 13 14 15 11 O 0.000000 12 C 4.324953 0.000000 13 O 4.608827 1.444129 0.000000 14 P 5.017985 2.670880 1.595098 0.000000 15 O 5.880601 3.925876 2.573615 1.472719 0.000000 16 O 3.868474 2.990578 2.479801 1.621477 2.661834 17 O 6.075479 3.108654 2.590337 1.626384 2.600974 18 O 4.457990 3.793416 4.813807 6.226984 7.270585 19 O 4.855811 4.459985 5.824964 6.852387 8.203561 20 H 4.906912 8.040558 8.912193 9.388100 10.513412 21 H 5.687966 7.998300 9.045757 9.503242 10.772111 22 H 4.492609 7.313765 8.154994 8.398406 9.574430 23 H 2.423418 5.185273 5.946712 6.279907 7.443666 24 H 2.630584 4.419163 5.313602 6.295956 7.385709 25 H 3.948304 2.893755 4.213699 4.998421 6.410918 26 H 5.169514 2.693385 4.012661 5.364205 6.576694 27 H 4.258912 2.126945 2.545750 4.085940 4.902569 28 H 2.055438 2.821143 3.412835 3.762395 4.989140 29 H 0.971862 4.308147 4.282854 4.496500 5.187119 30 H 4.131908 1.091963 2.094179 2.722272 4.157220 31 H 5.353851 1.095309 2.062758 3.273240 4.441579 32 H 4.429720 3.885255 3.354807 2.168630 2.919417 33 H 6.951311 3.789027 3.105347 2.153541 2.624858 34 H 5.107235 3.960798 4.836682 6.355494 7.280015 35 H 4.770405 5.158031 6.448345 7.469972 8.778956 16 17 18 19 20 16 O 0.000000 17 O 2.497489 0.000000 18 O 6.078209 6.888680 0.000000 19 O 6.314464 7.021289 2.811952 0.000000 20 H 8.081803 9.937794 6.549165 5.250758 0.000000 21 H 8.246429 9.770051 6.719803 4.730883 1.764019 22 H 6.995443 8.771769 6.679421 5.049977 1.781811 23 H 4.959513 6.822236 4.962663 3.920709 3.141291 24 H 5.524202 7.077053 2.470131 2.811925 4.291741 25 H 4.409134 5.087888 3.322429 2.023003 5.771519 26 H 5.454690 5.577438 2.082906 2.649113 7.446783 27 H 4.407694 4.993352 2.581232 4.571388 8.027983 28 H 2.645587 4.414343 4.198876 4.008473 5.642926 29 H 3.352340 5.698787 5.028396 5.637213 5.771645 30 H 2.589167 2.846091 4.245084 4.227714 7.546400 31 H 3.891382 3.323168 4.000607 4.624152 8.768997 32 H 0.971117 2.689984 6.991278 7.021390 8.423394 33 H 3.316119 0.971285 7.576522 7.840819 10.902170 34 H 6.434060 7.056405 0.969162 3.655577 7.473959 35 H 6.809890 7.769993 2.972436 0.980408 4.513991 21 22 23 24 25 21 H 0.000000 22 H 1.783025 0.000000 23 H 3.446176 2.258441 0.000000 24 H 4.781346 4.439750 2.767097 0.000000 25 H 5.355385 5.028109 3.344190 3.057927 0.000000 26 H 7.198267 7.122351 5.356247 3.713057 2.453634 27 H 8.297099 7.756747 5.608278 3.831237 3.798915 28 H 5.804029 4.757495 2.564272 3.061218 2.404854 29 H 6.566640 5.255507 3.217916 3.497217 4.501417 30 H 7.372870 6.627744 4.592327 4.395403 2.352300 31 H 8.581487 8.063409 6.028107 5.094146 3.266802 32 H 8.556442 7.201493 5.332746 6.272338 5.076017 33 H 10.730412 9.742886 7.786523 7.939776 5.955078 34 H 7.681169 7.633395 5.862136 3.344064 4.067712 35 H 4.118507 4.594288 3.707739 2.478648 2.738610 26 27 28 29 30 26 H 0.000000 27 H 2.606834 0.000000 28 H 4.020853 3.688918 0.000000 29 H 5.607791 4.323455 2.297107 0.000000 30 H 3.054483 3.059001 2.269616 4.170639 0.000000 31 H 2.455423 2.488720 3.801112 5.388251 1.773013 32 H 6.324099 5.378622 3.289038 3.866174 3.361656 33 H 6.206198 5.536852 5.352568 6.524561 3.693408 34 H 2.310306 2.390780 4.859545 5.560061 4.617134 35 H 3.407288 5.023125 4.321790 5.643139 4.946083 31 32 33 34 35 31 H 0.000000 32 H 4.717175 0.000000 33 H 3.822971 3.428026 0.000000 34 H 4.018794 7.382671 7.649619 0.000000 35 H 5.432669 7.504555 8.618523 3.874213 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.831549 -2.289278 -0.543334 2 6 0 4.044442 -1.012134 -0.317390 3 8 0 4.610793 0.076904 -0.206542 4 7 0 2.688289 -1.147995 -0.242393 5 6 0 1.846499 -0.073596 0.289815 6 6 0 1.531789 1.036042 -0.737602 7 6 0 0.659078 2.098398 -0.035352 8 6 0 -0.611178 1.460454 0.572386 9 8 0 -0.292904 0.322055 1.370000 10 6 0 0.510230 -0.666654 0.749843 11 8 0 0.763538 -1.666899 1.692314 12 6 0 -1.695192 1.159454 -0.469072 13 8 0 -2.883539 0.748553 0.241210 14 15 0 -3.749241 -0.523138 -0.180335 15 8 0 -4.947954 -0.733115 0.649062 16 8 0 -2.608895 -1.675653 -0.202867 17 8 0 -4.060353 -0.382037 -1.770437 18 8 0 1.464298 2.677801 0.980842 19 8 0 2.654783 1.622529 -1.337826 20 1 0 5.409744 -2.512515 0.359839 21 1 0 5.544308 -2.123347 -1.355447 22 1 0 4.204084 -3.152096 -0.785662 23 1 0 2.332686 -2.085802 -0.106365 24 1 0 2.336342 0.373786 1.161405 25 1 0 0.929319 0.587007 -1.545205 26 1 0 0.374826 2.853290 -0.785723 27 1 0 -1.047064 2.166768 1.288524 28 1 0 -0.030428 -1.090249 -0.113764 29 1 0 -0.099979 -1.991594 1.997975 30 1 0 -1.385423 0.387861 -1.176935 31 1 0 -1.937915 2.066446 -1.033124 32 1 0 -2.964856 -2.511693 -0.545501 33 1 0 -4.977211 -0.086549 -1.894750 34 1 0 0.984114 3.425263 1.368140 35 1 0 3.446635 1.379237 -0.813440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6489518 0.1745205 0.1570209 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1831.3913262807 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65596062 A.U. after 11 cycles Convg = 0.7424D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001608117 RMS 0.000296387 Step number 63 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.77D-01 RLast= 1.25D-01 DXMaxT set to 1.77D-01 Eigenvalues --- -0.00023 0.00000 0.00000 0.00116 0.00246 Eigenvalues --- 0.00318 0.00428 0.00496 0.00904 0.00997 Eigenvalues --- 0.01168 0.01415 0.01495 0.01613 0.02516 Eigenvalues --- 0.02932 0.03075 0.04008 0.04194 0.04470 Eigenvalues --- 0.04606 0.05000 0.05288 0.05358 0.05502 Eigenvalues --- 0.05914 0.06145 0.06485 0.06546 0.06937 Eigenvalues --- 0.07105 0.07260 0.07380 0.07940 0.09145 Eigenvalues --- 0.10506 0.10693 0.12036 0.12149 0.13161 Eigenvalues --- 0.13444 0.14592 0.14731 0.15133 0.15669 Eigenvalues --- 0.15786 0.15867 0.16044 0.16170 0.16266 Eigenvalues --- 0.16596 0.16771 0.17038 0.18415 0.19003 Eigenvalues --- 0.19596 0.20176 0.20633 0.20944 0.23783 Eigenvalues --- 0.23967 0.25040 0.25149 0.25748 0.26350 Eigenvalues --- 0.26697 0.27497 0.28298 0.30039 0.33883 Eigenvalues --- 0.34125 0.34225 0.34284 0.34327 0.34357 Eigenvalues --- 0.34449 0.34644 0.34707 0.34762 0.36577 Eigenvalues --- 0.38268 0.39648 0.39850 0.41232 0.42522 Eigenvalues --- 0.43558 0.46226 0.50880 0.50990 0.51584 Eigenvalues --- 0.58274 0.60350 0.62328 0.64037 0.71880 Eigenvalues --- 0.76897 0.90807 0.97583 1.002831000.00000 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 Eigenvalue 1 out of range, new value = 0.000229 Eigenvector: 1 R1 0.00715 R2 -0.00016 R3 -0.00037 R4 -0.00111 R5 -0.00063 R6 0.00587 R7 0.01091 R8 0.00144 R9 0.00341 R10 0.00842 R11 -0.00083 R12 -0.00773 R13 -0.00396 R14 0.00200 R15 -0.00660 R16 0.00413 R17 0.00057 R18 -0.00316 R19 0.00351 R20 -0.00079 R21 -0.00234 R22 0.00646 R23 -0.00135 R24 0.00126 R25 0.01208 R26 -0.00150 R27 -0.00212 R28 -0.06677 R29 -0.00133 R30 0.04740 R31 0.03218 R32 -0.00099 R33 -0.00079 R34 0.00055 R35 0.00011 A1 -0.01666 A2 0.00455 A3 0.00080 A4 -0.00057 A5 0.00612 A6 0.00560 A7 -0.00635 A8 -0.00307 A9 0.00941 A10 0.01249 A11 0.01488 A12 0.00323 A13 0.00118 A14 -0.00536 A15 -0.01123 A16 0.01343 A17 0.01158 A18 -0.00990 A19 -0.00180 A20 0.00475 A21 0.00632 A22 0.00198 A23 -0.01026 A24 -0.00190 A25 -0.02015 A26 -0.00637 A27 -0.00362 A28 0.01275 A29 0.00962 A30 0.00675 A31 0.00779 A32 0.00158 A33 0.00646 A34 -0.01779 A35 -0.00506 A36 0.00744 A37 0.02318 A38 0.01870 A39 0.01289 A40 0.00119 A41 -0.01865 A42 -0.01289 A43 -0.00144 A44 0.01733 A45 -0.00361 A46 -0.01023 A47 0.02833 A48 -0.00775 A49 -0.01521 A50 0.00831 A51 0.05581 A52 -0.02368 A53 0.01376 A54 0.03306 A55 0.01375 A56 -0.00949 A57 -0.02198 A58 -0.01459 A59 -0.00334 A60 -0.00334 A61 -0.02136 D1 -0.02486 D2 -0.02071 D3 -0.01752 D4 -0.01336 D5 -0.02850 D6 -0.02435 D7 -0.02238 D8 -0.08628 D9 -0.01813 D10 -0.08203 D11 -0.00446 D12 0.00961 D13 -0.01193 D14 0.06193 D15 0.07599 D16 0.05446 D17 0.00582 D18 0.01039 D19 0.01549 D20 0.00245 D21 0.00701 D22 0.01211 D23 0.00070 D24 0.00527 D25 0.01036 D26 0.06483 D27 0.06862 D28 0.06167 D29 0.07140 D30 0.07519 D31 0.06823 D32 0.08694 D33 0.09073 D34 0.08377 D35 -0.04695 D36 -0.04699 D37 -0.04436 D38 -0.05308 D39 -0.05312 D40 -0.05049 D41 -0.04577 D42 -0.04581 D43 -0.04318 D44 -0.05290 D45 -0.05011 D46 -0.06250 D47 0.03546 D48 0.05189 D49 0.03729 D50 0.04802 D51 0.06446 D52 0.04986 D53 0.02449 D54 0.04092 D55 0.02632 D56 0.11194 D57 0.09088 D58 0.11637 D59 0.02645 D60 0.02039 D61 0.01805 D62 0.11770 D63 0.13629 D64 0.11292 D65 0.12085 D66 0.13944 D67 0.11607 D68 0.13156 D69 0.15016 D70 0.12679 D71 -0.08760 D72 -0.07252 D73 -0.09263 D74 0.06040 D75 0.04142 D76 0.06899 D77 0.42397 D78 0.40414 D79 0.40068 D80 0.02871 D81 0.01580 D82 0.02531 D83 0.03975 D84 0.05088 D85 0.07227 D86 0.20812 D87 0.19636 D88 0.19224 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.81009 0.04546 -0.30859 -0.60235 -0.30586 DIIS coeff's: 0.36124 Cosine: 0.887 > 0.500 Length: 0.938 GDIIS step was calculated using 6 of the last 20 vectors. Maximum step size ( 0.177) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.04161767 RMS(Int)= 0.00067302 Iteration 2 RMS(Cart)= 0.00168457 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86696 0.00037 0.00203 -0.00055 0.00148 2.86844 R2 2.06998 -0.00002 -0.00011 0.00013 0.00002 2.06999 R3 2.06585 0.00003 0.00008 -0.00005 0.00003 2.06587 R4 2.06741 0.00003 -0.00012 0.00017 0.00005 2.06746 R5 2.32908 -0.00063 -0.00118 -0.00005 -0.00123 2.32785 R6 2.57948 0.00001 0.00043 -0.00012 0.00031 2.57980 R7 2.76843 -0.00016 0.00024 -0.00021 0.00002 2.76845 R8 1.91268 0.00003 0.00025 0.00004 0.00030 1.91298 R9 2.91896 0.00002 -0.00115 0.00095 -0.00019 2.91876 R10 2.89625 -0.00002 -0.00070 0.00002 -0.00068 2.89557 R11 2.06989 -0.00012 -0.00001 -0.00006 -0.00007 2.06982 R12 2.91740 -0.00001 0.00013 0.00004 0.00017 2.91757 R13 2.64923 0.00011 -0.00056 0.00010 -0.00046 2.64877 R14 2.08455 -0.00006 0.00014 0.00019 0.00032 2.08488 R15 2.92137 0.00001 -0.00011 0.00062 0.00051 2.92188 R16 2.68363 -0.00007 0.00066 -0.00011 0.00056 2.68419 R17 2.08189 -0.00020 -0.00029 -0.00004 -0.00033 2.08156 R18 2.69472 0.00022 0.00010 -0.00032 -0.00022 2.69450 R19 2.89709 -0.00036 -0.00019 0.00011 -0.00009 2.89701 R20 2.07158 0.00020 0.00013 0.00001 0.00014 2.07172 R21 2.67726 0.00019 -0.00035 -0.00034 -0.00069 2.67657 R22 2.64083 -0.00036 -0.00092 -0.00022 -0.00114 2.63969 R23 2.08518 0.00013 -0.00000 -0.00054 -0.00054 2.08465 R24 1.83655 0.00003 -0.00018 0.00024 0.00006 1.83661 R25 2.72901 0.00043 0.00218 -0.00000 0.00218 2.73118 R26 2.06351 0.00009 -0.00000 -0.00019 -0.00019 2.06332 R27 2.06983 -0.00024 -0.00040 -0.00001 -0.00041 2.06943 R28 3.01430 -0.00055 -0.00085 -0.00119 -0.00204 3.01226 R29 2.78304 0.00030 0.00107 -0.00024 0.00083 2.78387 R30 3.06415 0.00030 0.00130 0.00104 0.00233 3.06648 R31 3.07342 0.00045 -0.00002 0.00045 0.00043 3.07385 R32 1.83515 0.00076 0.00278 -0.00044 0.00235 1.83749 R33 1.83546 0.00075 0.00223 -0.00040 0.00184 1.83730 R34 1.83145 -0.00001 0.00001 -0.00006 -0.00005 1.83140 R35 1.85270 -0.00021 -0.00050 -0.00006 -0.00056 1.85215 A1 1.89929 0.00002 -0.00025 0.00064 0.00040 1.89969 A2 1.89771 0.00012 -0.00000 -0.00012 -0.00012 1.89759 A3 1.98159 -0.00007 0.00044 -0.00012 0.00032 1.98191 A4 1.87476 0.00001 -0.00024 -0.00001 -0.00025 1.87451 A5 1.90143 -0.00006 0.00009 -0.00038 -0.00029 1.90114 A6 1.90615 -0.00001 -0.00008 -0.00001 -0.00008 1.90607 A7 2.11627 -0.00000 0.00021 -0.00014 0.00007 2.11634 A8 2.02622 -0.00026 -0.00012 -0.00085 -0.00097 2.02525 A9 2.14069 0.00026 -0.00009 0.00100 0.00091 2.14160 A10 2.11513 0.00009 -0.00159 0.00277 0.00116 2.11628 A11 2.03606 0.00001 -0.00183 0.00071 -0.00114 2.03493 A12 2.01398 -0.00012 -0.00122 -0.00031 -0.00155 2.01243 A13 1.98480 0.00004 0.00046 0.00066 0.00112 1.98592 A14 1.90312 0.00006 -0.00037 -0.00087 -0.00123 1.90189 A15 1.90885 -0.00004 0.00007 0.00101 0.00108 1.90993 A16 1.87548 -0.00010 -0.00137 -0.00261 -0.00399 1.87148 A17 1.90390 -0.00009 -0.00013 0.00035 0.00022 1.90412 A18 1.88506 0.00014 0.00140 0.00146 0.00285 1.88791 A19 1.88279 0.00007 -0.00073 0.00030 -0.00044 1.88234 A20 2.00656 -0.00014 -0.00006 0.00126 0.00120 2.00776 A21 1.88159 0.00007 -0.00021 -0.00046 -0.00066 1.88093 A22 1.93874 0.00015 0.00014 -0.00051 -0.00036 1.93839 A23 1.88011 -0.00017 0.00047 -0.00120 -0.00073 1.87938 A24 1.86956 0.00002 0.00043 0.00044 0.00087 1.87043 A25 1.93837 0.00015 0.00039 0.00092 0.00130 1.93967 A26 1.86056 -0.00000 0.00021 -0.00079 -0.00058 1.85998 A27 1.88341 -0.00004 0.00056 0.00013 0.00069 1.88411 A28 1.93153 0.00001 -0.00052 -0.00067 -0.00118 1.93035 A29 1.91614 -0.00006 -0.00038 0.00020 -0.00018 1.91595 A30 1.93276 -0.00006 -0.00022 0.00022 -0.00001 1.93276 A31 1.94543 -0.00013 0.00024 -0.00012 0.00011 1.94554 A32 1.97682 0.00046 0.00300 0.00283 0.00584 1.98266 A33 1.89405 0.00003 -0.00086 -0.00155 -0.00240 1.89165 A34 1.96173 -0.00026 -0.00071 0.00010 -0.00063 1.96110 A35 1.81081 0.00029 -0.00008 0.00061 0.00052 1.81133 A36 1.86412 -0.00041 -0.00202 -0.00229 -0.00431 1.85981 A37 2.02507 -0.00000 -0.00034 -0.00156 -0.00191 2.02316 A38 1.93435 0.00009 -0.00040 0.00023 -0.00019 1.93416 A39 1.89796 0.00026 -0.00000 0.00395 0.00396 1.90191 A40 1.91860 -0.00026 -0.00028 -0.00224 -0.00251 1.91608 A41 1.88289 -0.00014 0.00079 -0.00056 0.00022 1.88311 A42 1.91000 0.00010 -0.00003 -0.00050 -0.00053 1.90947 A43 1.91971 -0.00006 -0.00005 -0.00083 -0.00088 1.91883 A44 1.86522 -0.00051 -0.00103 -0.00245 -0.00348 1.86174 A45 1.87926 0.00100 0.00111 0.00219 0.00329 1.88255 A46 1.95899 0.00016 -0.00013 0.00450 0.00435 1.96335 A47 1.92191 -0.00020 -0.00020 -0.00248 -0.00267 1.91923 A48 1.92967 -0.00043 0.00190 -0.00139 0.00050 1.93016 A49 1.88236 -0.00065 -0.00294 -0.00298 -0.00592 1.87644 A50 1.89037 0.00008 0.00013 -0.00018 -0.00004 1.89033 A51 2.14535 0.00155 0.00541 0.00347 0.00889 2.15424 A52 1.98951 -0.00012 -0.00094 -0.00069 -0.00164 1.98788 A53 1.76059 0.00161 0.00290 0.00426 0.00716 1.76775 A54 1.86819 -0.00082 -0.00081 -0.00107 -0.00187 1.86632 A55 2.07021 -0.00056 -0.00088 -0.00002 -0.00091 2.06931 A56 1.99027 0.00073 0.00099 -0.00059 0.00039 1.99066 A57 1.75444 -0.00089 -0.00114 -0.00164 -0.00278 1.75166 A58 1.93803 0.00010 -0.00039 -0.00250 -0.00288 1.93514 A59 1.90932 0.00004 -0.00062 -0.00006 -0.00068 1.90865 A60 1.89620 -0.00008 0.00039 -0.00063 -0.00024 1.89596 A61 1.89038 0.00028 0.00042 -0.00048 -0.00006 1.89031 D1 1.18563 0.00012 -0.00553 0.00393 -0.00160 1.18403 D2 -1.95287 0.00002 -0.00602 0.00306 -0.00296 -1.95582 D3 -0.85134 0.00004 -0.00511 0.00365 -0.00146 -0.85279 D4 2.29335 -0.00006 -0.00559 0.00278 -0.00282 2.29054 D5 -2.97689 0.00000 -0.00531 0.00383 -0.00148 -2.97837 D6 0.16780 -0.00009 -0.00579 0.00295 -0.00283 0.16496 D7 2.87838 0.00001 -0.00303 0.00325 0.00022 2.87860 D8 0.26288 0.00008 0.00699 -0.00313 0.00385 0.26674 D9 -0.26007 -0.00009 -0.00352 0.00236 -0.00115 -0.26123 D10 -2.87557 -0.00002 0.00650 -0.00402 0.00248 -2.87309 D11 1.42479 0.00000 0.00165 -0.00636 -0.00471 1.42009 D12 -2.76597 -0.00006 -0.00006 -0.00986 -0.00992 -2.77590 D13 -0.70820 0.00013 0.00145 -0.00802 -0.00657 -0.71477 D14 -2.23667 -0.00003 -0.00842 0.00022 -0.00819 -2.24487 D15 -0.14426 -0.00009 -0.01012 -0.00328 -0.01341 -0.15766 D16 1.91352 0.00009 -0.00861 -0.00144 -0.01006 1.90346 D17 -3.12960 -0.00003 0.00176 -0.00188 -0.00013 -3.12973 D18 -0.95584 0.00012 0.00133 -0.00142 -0.00009 -0.95593 D19 1.12771 0.00010 0.00169 -0.00039 0.00130 1.12901 D20 1.04559 -0.00005 0.00289 0.00062 0.00351 1.04910 D21 -3.06384 0.00009 0.00247 0.00108 0.00354 -3.06029 D22 -0.98029 0.00008 0.00283 0.00211 0.00493 -0.97535 D23 -0.99387 -0.00012 0.00207 0.00014 0.00220 -0.99167 D24 1.17989 0.00002 0.00164 0.00060 0.00224 1.18212 D25 -3.01974 0.00001 0.00200 0.00162 0.00362 -3.01612 D26 3.05994 -0.00002 -0.00340 -0.00313 -0.00653 3.05340 D27 0.99300 -0.00006 -0.00412 -0.00501 -0.00914 0.98386 D28 -1.10956 -0.00000 -0.00389 -0.00509 -0.00898 -1.11854 D29 -1.06452 -0.00000 -0.00392 -0.00448 -0.00840 -1.07292 D30 -3.13146 -0.00004 -0.00465 -0.00636 -0.01100 3.14072 D31 1.04917 0.00002 -0.00441 -0.00644 -0.01085 1.03832 D32 0.98723 -0.00009 -0.00407 -0.00469 -0.00876 0.97847 D33 -1.07971 -0.00013 -0.00480 -0.00657 -0.01137 -1.09108 D34 3.10092 -0.00007 -0.00456 -0.00665 -0.01121 3.08971 D35 -0.97170 -0.00003 -0.00034 0.00144 0.00110 -0.97061 D36 1.13368 0.00007 -0.00061 0.00066 0.00005 1.13373 D37 -3.07267 -0.00002 -0.00047 0.00056 0.00009 -3.07258 D38 3.09760 0.00000 0.00016 -0.00003 0.00013 3.09774 D39 -1.08020 0.00010 -0.00011 -0.00080 -0.00091 -1.08111 D40 0.99663 0.00001 0.00003 -0.00090 -0.00087 0.99576 D41 1.05515 -0.00000 -0.00072 0.00044 -0.00028 1.05486 D42 -3.12265 0.00010 -0.00098 -0.00034 -0.00133 -3.12398 D43 -1.04582 0.00001 -0.00084 -0.00044 -0.00128 -1.04711 D44 -0.26232 0.00002 0.00322 0.00626 0.00948 -0.25284 D45 1.88175 0.00012 0.00231 0.00721 0.00951 1.89126 D46 -2.35254 0.00001 0.00321 0.00575 0.00895 -2.34359 D47 0.88114 -0.00009 -0.00227 -0.00216 -0.00442 0.87672 D48 -1.35170 -0.00001 -0.00398 -0.00455 -0.00854 -1.36025 D49 2.86466 0.00020 -0.00273 -0.00239 -0.00511 2.85954 D50 -1.18179 -0.00019 -0.00245 -0.00133 -0.00378 -1.18556 D51 2.86856 -0.00011 -0.00417 -0.00373 -0.00790 2.86066 D52 0.80173 0.00010 -0.00291 -0.00156 -0.00447 0.79726 D53 2.96262 -0.00009 -0.00157 -0.00129 -0.00286 2.95976 D54 0.72978 -0.00000 -0.00329 -0.00369 -0.00698 0.72280 D55 -1.33705 0.00020 -0.00203 -0.00152 -0.00355 -1.34060 D56 3.01928 -0.00011 -0.00353 -0.00309 -0.00662 3.01266 D57 -1.15414 0.00008 -0.00322 -0.00285 -0.00607 -1.16021 D58 0.97492 -0.00002 -0.00421 -0.00291 -0.00711 0.96781 D59 -0.91419 0.00014 0.00209 -0.00019 0.00190 -0.91229 D60 1.32673 0.00044 0.00579 0.00365 0.00943 1.33617 D61 -2.94910 -0.00000 0.00303 0.00135 0.00437 -2.94473 D62 -3.00356 0.00024 0.01488 0.02169 0.03658 -2.96698 D63 1.15194 -0.00001 0.01183 0.01910 0.03093 1.18287 D64 -0.95550 -0.00008 0.01189 0.01803 0.02992 -0.92558 D65 1.05528 0.00025 0.01262 0.01937 0.03199 1.08727 D66 -1.07241 0.00001 0.00957 0.01677 0.02634 -1.04607 D67 3.10333 -0.00006 0.00962 0.01571 0.02534 3.12867 D68 -0.91948 0.00028 0.01425 0.01992 0.03416 -0.88532 D69 -3.04717 0.00004 0.01120 0.01732 0.02851 -3.01866 D70 1.12857 -0.00003 0.01125 0.01626 0.02751 1.15608 D71 1.02182 0.00004 0.00125 0.00480 0.00604 1.02786 D72 3.09787 0.00033 0.00150 0.00939 0.01088 3.10875 D73 -1.09694 0.00023 0.00188 0.00778 0.00965 -1.08729 D74 3.09226 0.00011 0.00413 0.00269 0.00682 3.09907 D75 0.99316 -0.00007 0.00416 0.00049 0.00465 0.99781 D76 -1.08906 -0.00007 0.00376 0.00190 0.00566 -1.08340 D77 -2.33739 -0.00016 0.04323 0.02720 0.07042 -2.26698 D78 -0.19161 0.00043 0.04496 0.03332 0.07829 -0.11332 D79 1.87223 -0.00012 0.04445 0.03054 0.07499 1.94722 D80 -3.10402 0.00013 0.00235 -0.01919 -0.01684 -3.12087 D81 0.94055 -0.00026 0.00193 -0.02182 -0.01989 0.92066 D82 -0.88641 0.00035 0.00232 -0.02130 -0.01898 -0.90538 D83 -3.02937 0.00054 0.00930 0.01838 0.02769 -3.00169 D84 1.06867 -0.00024 0.00875 0.01586 0.02461 1.09327 D85 -1.11254 -0.00013 0.00892 0.01795 0.02686 -1.08568 D86 -1.80157 0.00043 -0.00451 0.00279 -0.00172 -1.80329 D87 0.41560 0.00014 -0.00568 0.00062 -0.00505 0.41055 D88 2.65026 -0.00076 -0.00700 -0.00092 -0.00792 2.64234 Item Value Threshold Converged? Maximum Force 0.001608 0.002500 YES RMS Force 0.000296 0.001667 YES Maximum Displacement 0.196100 0.010000 NO RMS Displacement 0.042438 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517914 0.000000 3 O 2.400405 1.231845 0.000000 4 N 2.446842 1.365170 2.279994 0.000000 5 C 3.810536 2.466824 2.814857 1.465000 0.000000 6 C 4.689398 3.268499 3.267241 2.521304 1.544542 7 C 6.077009 4.606378 4.443248 3.834278 2.496235 8 C 6.704199 5.347411 5.460722 4.285134 2.911389 9 O 6.060666 4.841856 5.160261 3.692690 2.428313 10 C 4.794016 3.709004 4.278975 2.439985 1.532269 11 O 4.684537 3.907752 4.642997 2.775220 2.385526 12 C 7.395794 6.151360 6.415529 4.972122 3.836548 13 O 8.372217 7.207987 7.568180 5.947175 4.833521 14 P 8.792692 7.829745 8.396766 6.487656 5.638067 15 O 10.017259 9.081049 9.652997 7.734640 6.851013 16 O 7.500960 6.706282 7.441809 5.341244 4.750284 17 O 9.157672 8.247494 8.823490 6.944234 6.248099 18 O 6.192168 4.686356 4.254512 4.198297 2.861580 19 O 4.549292 3.149375 2.735609 2.981748 2.486496 20 H 1.095393 2.139635 2.768513 3.104875 4.321015 21 H 1.093213 2.136480 2.652641 3.215965 4.537285 22 H 1.094053 2.197345 3.305937 2.570682 4.023655 23 H 2.543841 2.031185 3.142130 1.012303 2.106826 24 H 4.031432 2.654779 2.679177 2.100840 1.095303 25 H 4.950639 3.710013 3.947929 2.794238 2.154744 26 H 6.810783 5.350827 5.097908 4.654787 3.447921 27 H 7.598926 6.211742 6.213710 5.221525 3.790899 28 H 5.028028 4.080597 4.784556 2.722760 2.170027 29 H 5.556387 4.851032 5.607982 3.670673 3.223000 30 H 6.824957 5.701236 6.112944 4.478166 3.601405 31 H 8.059169 6.759394 6.885684 5.684028 4.538799 32 H 7.814481 7.179008 8.016598 5.826650 5.435792 33 H 10.125819 9.197525 9.741253 7.899359 7.156820 34 H 7.150551 5.648499 5.183756 5.139761 3.762184 35 H 3.927499 2.510148 1.844637 2.696946 2.426366 6 7 8 9 10 6 C 0.000000 7 C 1.543909 0.000000 8 C 2.548691 1.546190 0.000000 9 O 2.877387 2.457191 1.425868 0.000000 10 C 2.476965 2.875204 2.409299 1.416380 0.000000 11 O 3.713660 4.145470 3.593664 2.274464 1.396862 12 C 3.252911 2.576560 1.533029 2.458985 3.114589 13 O 4.555423 3.804522 2.407946 2.879065 3.748423 14 P 5.555351 5.129571 3.767347 3.843129 4.350606 15 O 6.879429 6.310449 4.841146 4.805229 5.470437 16 O 5.003371 4.984307 3.752532 3.348173 3.367473 17 O 5.880796 5.628771 4.555071 4.910345 5.178436 18 O 2.377392 1.420412 2.440038 2.965914 3.485555 19 O 1.401668 2.429756 3.787710 4.208495 3.765072 20 H 5.370811 6.633523 7.219766 6.450564 5.255659 21 H 5.144397 6.591308 7.379882 6.889404 5.645869 22 H 4.969950 6.380194 6.805203 6.074181 4.707066 23 H 3.286823 4.507695 4.659573 3.852504 2.461236 24 H 2.166179 2.685552 3.194024 2.636012 2.143414 25 H 1.103269 2.153020 2.761428 3.169753 2.640728 26 H 2.155296 1.101514 2.180949 3.390888 3.838498 27 H 3.468398 2.159112 1.096306 1.994934 3.276452 28 H 2.698759 3.251296 2.697420 2.064291 1.103147 29 H 4.388821 4.627869 3.764496 2.403867 1.916940 30 H 3.055192 2.923552 2.196132 2.764011 2.899250 31 H 3.623781 2.773640 2.166980 3.392961 4.071974 32 H 5.749778 5.872949 4.702762 4.243459 4.079204 33 H 6.728233 6.353902 5.256714 5.696310 6.082462 34 H 3.230905 1.958652 2.654874 3.361541 4.168810 35 H 1.946365 2.985570 4.291971 4.459619 3.903729 11 12 13 14 15 11 O 0.000000 12 C 4.321094 0.000000 13 O 4.640148 1.445280 0.000000 14 P 4.979318 2.677322 1.594018 0.000000 15 O 5.873150 3.929316 2.571692 1.473160 0.000000 16 O 3.769870 2.999250 2.487245 1.622711 2.662570 17 O 5.988154 3.124257 2.587865 1.626612 2.601859 18 O 4.466748 3.795313 4.809837 6.206877 7.240636 19 O 4.857514 4.471523 5.843633 6.879224 8.226090 20 H 4.917129 8.055108 8.957044 9.405406 10.550270 21 H 5.687256 8.010851 9.086332 9.533319 10.818620 22 H 4.484760 7.327606 8.203057 8.427549 9.627261 23 H 2.410966 5.200278 5.996108 6.302111 7.488443 24 H 2.641657 4.424550 5.334948 6.281500 7.378186 25 H 3.939225 2.908631 4.244372 5.039133 6.452583 26 H 5.168747 2.697737 4.006863 5.374608 6.573171 27 H 4.259371 2.123691 2.530794 4.046257 4.856563 28 H 2.054078 2.820322 3.458583 3.778251 5.032344 29 H 0.971892 4.294133 4.307987 4.435802 5.167627 30 H 4.115616 1.091863 2.095458 2.728098 4.163071 31 H 5.344577 1.095093 2.059263 3.304532 4.461761 32 H 4.304281 3.889063 3.359346 2.168682 2.926922 33 H 6.878942 3.807404 3.103952 2.153961 2.624417 34 H 5.120314 3.960570 4.823230 6.327913 7.237410 35 H 4.775055 5.170086 6.469998 7.488896 8.796496 16 17 18 19 20 16 O 0.000000 17 O 2.495721 0.000000 18 O 6.036211 6.900388 0.000000 19 O 6.353005 7.056806 2.811571 0.000000 20 H 8.091637 9.912769 6.549705 5.251812 0.000000 21 H 8.287904 9.760162 6.722384 4.733901 1.763879 22 H 7.031715 8.745068 6.679078 5.054743 1.781656 23 H 4.978353 6.792146 4.960461 3.924936 3.141178 24 H 5.482152 7.055284 2.468116 2.813946 4.296303 25 H 4.471884 5.117057 3.322197 2.023558 5.772770 26 H 5.467631 5.625895 2.083021 2.648861 7.448080 27 H 4.334574 4.992276 2.576352 4.569426 8.027342 28 H 2.658446 4.366886 4.191313 3.996404 5.651230 29 H 3.208425 5.581026 5.036387 5.634391 5.783758 30 H 2.622608 2.832857 4.264645 4.266288 7.572599 31 H 3.924826 3.389482 3.992948 4.613846 8.765395 32 H 0.972359 2.673126 6.947042 7.058086 8.418118 33 H 3.313825 0.972257 7.599847 7.876924 10.880670 34 H 6.381989 7.072757 0.969134 3.652653 7.475390 35 H 6.831970 7.792350 2.978419 0.980114 4.510098 21 22 23 24 25 21 H 0.000000 22 H 1.783007 0.000000 23 H 3.444705 2.257208 0.000000 24 H 4.786445 4.440462 2.763825 0.000000 25 H 5.353976 5.030390 3.349116 3.057568 0.000000 26 H 7.199749 7.124566 5.358659 3.712018 2.454177 27 H 8.295533 7.754092 5.606015 3.824624 3.799512 28 H 5.800781 4.760027 2.571940 3.060733 2.386809 29 H 6.563960 5.246549 3.206005 3.507467 4.485501 30 H 7.400703 6.651312 4.614501 4.413043 2.391742 31 H 8.573503 8.059676 6.027669 5.086587 3.259379 32 H 8.588947 7.223915 5.333225 6.219089 5.132088 33 H 10.719425 9.716155 7.760510 7.928295 5.981380 34 H 7.683625 7.633783 5.861524 3.343787 4.067106 35 H 4.116326 4.592245 3.705581 2.483427 2.736514 26 27 28 29 30 26 H 0.000000 27 H 2.606376 0.000000 28 H 4.006121 3.684641 0.000000 29 H 5.601893 4.323219 2.290876 0.000000 30 H 3.081927 3.057464 2.258656 4.134513 0.000000 31 H 2.444441 2.493533 3.786160 5.373077 1.772731 32 H 6.338223 5.306853 3.279221 3.690460 3.381503 33 H 6.259134 5.552395 5.313813 6.424769 3.677469 34 H 2.307865 2.389133 4.854704 5.573535 4.632832 35 H 3.410721 5.024225 4.311219 5.644878 4.981330 31 32 33 34 35 31 H 0.000000 32 H 4.750380 0.000000 33 H 3.891463 3.411125 0.000000 34 H 4.012327 7.330225 7.679771 0.000000 35 H 5.424502 7.522193 8.643908 3.878475 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.851300 -2.277142 0.532112 2 6 0 -4.058724 -1.003205 0.301961 3 8 0 -4.621314 0.084958 0.172207 4 7 0 -2.701857 -1.143221 0.247244 5 6 0 -1.848668 -0.077998 -0.285292 6 6 0 -1.549030 1.046436 0.730323 7 6 0 -0.661787 2.095772 0.026514 8 6 0 0.617053 1.446944 -0.551668 9 8 0 0.310070 0.294437 -1.333072 10 6 0 -0.503819 -0.680190 -0.705521 11 8 0 -0.733143 -1.705293 -1.626280 12 6 0 1.693704 1.166671 0.503058 13 8 0 2.905243 0.790360 -0.189328 14 15 0 3.754354 -0.509910 0.170115 15 8 0 4.966340 -0.676881 -0.650499 16 8 0 2.612448 -1.661304 0.110672 17 8 0 4.038851 -0.462355 1.770949 18 8 0 -1.448984 2.660733 -1.012097 19 8 0 -2.679580 1.645293 1.302951 20 1 0 -5.420022 -2.508751 -0.374970 21 1 0 -5.572784 -2.101465 1.334430 22 1 0 -4.228604 -3.138859 0.790271 23 1 0 -2.347949 -2.083550 0.123601 24 1 0 -2.320325 0.357149 -1.172915 25 1 0 -0.960284 0.608092 1.553995 26 1 0 -0.387967 2.861850 0.769131 27 1 0 1.060900 2.141748 -1.274256 28 1 0 0.019325 -1.079687 0.179722 29 1 0 0.139329 -2.035693 -1.898682 30 1 0 1.395819 0.387059 1.207071 31 1 0 1.907965 2.078666 1.070144 32 1 0 2.959095 -2.510133 0.434410 33 1 0 4.956852 -0.182674 1.926948 34 1 0 -0.963237 3.404793 -1.398937 35 1 0 -3.464439 1.389333 0.774649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6555129 0.1742806 0.1564349 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1831.7803929319 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65601958 A.U. after 16 cycles Convg = 0.6235D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000950434 RMS 0.000195227 Step number 64 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.30D-01 RLast= 1.77D-01 DXMaxT set to 1.77D-01 Eigenvalues --- -0.00079 0.00000 0.00000 0.00122 0.00261 Eigenvalues --- 0.00266 0.00421 0.00582 0.00887 0.00973 Eigenvalues --- 0.01192 0.01419 0.01492 0.01632 0.02474 Eigenvalues --- 0.02983 0.03102 0.03976 0.04197 0.04437 Eigenvalues --- 0.04659 0.05012 0.05347 0.05434 0.05496 Eigenvalues --- 0.05897 0.06158 0.06483 0.06537 0.06877 Eigenvalues --- 0.07093 0.07287 0.07367 0.07952 0.09181 Eigenvalues --- 0.10454 0.10678 0.11807 0.12491 0.13190 Eigenvalues --- 0.13701 0.14535 0.14772 0.15099 0.15649 Eigenvalues --- 0.15767 0.15899 0.16049 0.16159 0.16295 Eigenvalues --- 0.16540 0.16689 0.17082 0.18264 0.19015 Eigenvalues --- 0.19577 0.20183 0.20195 0.21123 0.23946 Eigenvalues --- 0.24140 0.24767 0.25112 0.25756 0.26336 Eigenvalues --- 0.26687 0.27369 0.28169 0.30126 0.33953 Eigenvalues --- 0.34192 0.34245 0.34287 0.34336 0.34361 Eigenvalues --- 0.34450 0.34644 0.34707 0.34753 0.36880 Eigenvalues --- 0.38304 0.39621 0.39897 0.41239 0.42480 Eigenvalues --- 0.43558 0.47127 0.50950 0.51030 0.51591 Eigenvalues --- 0.59769 0.60522 0.62331 0.64928 0.72118 Eigenvalues --- 0.76916 0.91036 0.98219 1.002891000.00000 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 Eigenvalue 1 out of range, new value = 0.000791 Eigenvector: 1 R1 0.01561 R2 0.00041 R3 -0.00128 R4 -0.00268 R5 -0.00245 R6 0.01242 R7 0.02377 R8 0.00390 R9 0.00508 R10 0.01741 R11 0.00198 R12 -0.00891 R13 -0.01279 R14 0.00215 R15 -0.01658 R16 0.00579 R17 0.00175 R18 -0.00275 R19 0.01208 R20 -0.00223 R21 -0.01068 R22 0.01427 R23 0.00294 R24 0.00138 R25 0.02174 R26 -0.00407 R27 -0.00360 R28 -0.12687 R29 -0.00164 R30 0.08103 R31 0.06126 R32 -0.00259 R33 0.00046 R34 0.00007 R35 0.00126 A1 -0.03093 A2 0.01273 A3 -0.00128 A4 0.00054 A5 0.00650 A6 0.01239 A7 -0.01383 A8 -0.00700 A9 0.02082 A10 0.02480 A11 0.01679 A12 -0.01796 A13 0.01035 A14 -0.02205 A15 -0.01740 A16 0.03395 A17 0.01457 A18 -0.02029 A19 -0.00401 A20 0.00903 A21 0.01791 A22 -0.01303 A23 -0.02078 A24 0.00978 A25 -0.04070 A26 -0.01087 A27 -0.01324 A28 0.02487 A29 0.02157 A30 0.01626 A31 0.00546 A32 -0.03092 A33 0.02761 A34 -0.01559 A35 -0.01224 A36 0.03124 A37 0.04731 A38 0.03922 A39 0.00683 A40 0.00707 A41 -0.03358 A42 -0.01823 A43 -0.00192 A44 0.04137 A45 0.01116 A46 -0.02020 A47 0.03924 A48 -0.04451 A49 -0.00086 A50 0.01616 A51 0.06704 A52 -0.02668 A53 -0.00352 A54 0.03283 A55 0.00854 A56 -0.00451 A57 -0.00075 A58 -0.00731 A59 -0.00055 A60 -0.01068 A61 -0.04413 D1 -0.00753 D2 0.00346 D3 0.00184 D4 0.01283 D5 -0.02236 D6 -0.01136 D7 -0.09778 D8 -0.14052 D9 -0.08657 D10 -0.12931 D11 -0.03548 D12 -0.00119 D13 -0.04861 D14 0.01639 D15 0.05068 D16 0.00326 D17 -0.00727 D18 -0.02112 D19 0.00988 D20 -0.00958 D21 -0.02343 D22 0.00757 D23 -0.01178 D24 -0.02563 D25 0.00537 D26 0.13660 D27 0.15005 D28 0.14386 D29 0.15694 D30 0.17040 D31 0.16421 D32 0.18153 D33 0.19499 D34 0.18880 D35 -0.09812 D36 -0.09803 D37 -0.09166 D38 -0.09772 D39 -0.09763 D40 -0.09126 D41 -0.08993 D42 -0.08984 D43 -0.08347 D44 0.04989 D45 0.04089 D46 0.01456 D47 0.09065 D48 0.13351 D49 0.09473 D50 0.11405 D51 0.15691 D52 0.11813 D53 0.06248 D54 0.10534 D55 0.06656 D56 0.10979 D57 0.06800 D58 0.12327 D59 0.03094 D60 -0.01974 D61 0.00288 D62 0.02865 D63 0.08990 D64 0.05544 D65 0.06116 D66 0.12241 D67 0.08795 D68 0.06558 D69 0.12683 D70 0.09238 D71 -0.17083 D72 -0.16036 D73 -0.19284 D74 0.08853 D75 0.05711 D76 0.10027 D77 0.05273 D78 0.00683 D79 0.00096 D80 -0.03567 D81 -0.02762 D82 -0.03489 D83 -0.14954 D84 -0.11735 D85 -0.11608 D86 0.24177 D87 0.22946 D88 0.23689 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.74300 0.38550 -0.43522 0.13228 -0.05652 DIIS coeff's: -0.02880 0.25976 Cosine: 0.750 > 0.500 Length: 0.984 GDIIS step was calculated using 7 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.02901493 RMS(Int)= 0.00017799 Iteration 2 RMS(Cart)= 0.00029285 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86844 0.00002 0.00053 0.00034 0.00087 2.86932 R2 2.06999 -0.00003 -0.00003 -0.00013 -0.00016 2.06983 R3 2.06587 0.00003 -0.00000 0.00012 0.00011 2.06599 R4 2.06746 0.00000 -0.00001 0.00003 0.00002 2.06748 R5 2.32785 0.00020 -0.00027 -0.00008 -0.00035 2.32750 R6 2.57980 -0.00007 0.00018 -0.00047 -0.00029 2.57951 R7 2.76845 -0.00006 -0.00000 -0.00033 -0.00033 2.76812 R8 1.91298 -0.00005 0.00008 0.00002 0.00009 1.91307 R9 2.91876 0.00032 -0.00056 0.00120 0.00065 2.91941 R10 2.89557 0.00012 0.00008 0.00036 0.00044 2.89601 R11 2.06982 -0.00010 -0.00001 -0.00023 -0.00024 2.06958 R12 2.91757 0.00000 0.00025 0.00028 0.00053 2.91810 R13 2.64877 0.00021 0.00012 0.00008 0.00019 2.64896 R14 2.08488 -0.00004 -0.00014 0.00006 -0.00008 2.08480 R15 2.92188 -0.00002 -0.00038 -0.00015 -0.00053 2.92134 R16 2.68419 -0.00021 -0.00013 -0.00040 -0.00052 2.68367 R17 2.08156 -0.00016 -0.00014 -0.00030 -0.00045 2.08111 R18 2.69450 0.00023 0.00060 -0.00027 0.00033 2.69483 R19 2.89701 -0.00060 -0.00084 -0.00082 -0.00166 2.89534 R20 2.07172 0.00015 0.00014 0.00030 0.00044 2.07216 R21 2.67657 0.00018 -0.00004 -0.00007 -0.00011 2.67646 R22 2.63969 -0.00005 -0.00000 -0.00031 -0.00031 2.63937 R23 2.08465 0.00036 0.00082 0.00027 0.00108 2.08573 R24 1.83661 0.00012 -0.00013 0.00014 0.00001 1.83662 R25 2.73118 -0.00039 -0.00023 -0.00013 -0.00036 2.73083 R26 2.06332 0.00012 0.00029 -0.00001 0.00029 2.06361 R27 2.06943 -0.00019 -0.00017 -0.00022 -0.00039 2.06904 R28 3.01226 -0.00025 -0.00004 0.00106 0.00102 3.01328 R29 2.78387 -0.00031 0.00017 0.00017 0.00034 2.78421 R30 3.06648 -0.00015 -0.00116 -0.00005 -0.00121 3.06527 R31 3.07385 0.00056 0.00022 -0.00047 -0.00026 3.07359 R32 1.83749 -0.00039 0.00030 0.00050 0.00080 1.83829 R33 1.83730 -0.00016 0.00051 0.00036 0.00087 1.83817 R34 1.83140 0.00002 -0.00001 -0.00005 -0.00006 1.83134 R35 1.85215 0.00012 -0.00003 0.00016 0.00013 1.85227 A1 1.89969 -0.00003 0.00005 -0.00008 -0.00003 1.89965 A2 1.89759 0.00010 0.00025 0.00050 0.00075 1.89834 A3 1.98191 -0.00012 -0.00033 -0.00010 -0.00043 1.98148 A4 1.87451 0.00004 0.00037 0.00005 0.00041 1.87492 A5 1.90114 -0.00000 -0.00039 -0.00032 -0.00070 1.90044 A6 1.90607 0.00002 0.00009 -0.00004 0.00006 1.90612 A7 2.11634 -0.00003 0.00034 -0.00039 -0.00005 2.11629 A8 2.02525 -0.00015 -0.00018 -0.00033 -0.00051 2.02474 A9 2.14160 0.00018 -0.00016 0.00073 0.00056 2.14216 A10 2.11628 0.00012 -0.00068 0.00182 0.00113 2.11742 A11 2.03493 0.00004 -0.00099 0.00055 -0.00045 2.03448 A12 2.01243 -0.00018 -0.00062 -0.00089 -0.00152 2.01091 A13 1.98592 0.00007 -0.00030 0.00079 0.00048 1.98640 A14 1.90189 0.00003 -0.00004 -0.00074 -0.00078 1.90111 A15 1.90993 -0.00002 -0.00005 0.00061 0.00056 1.91049 A16 1.87148 -0.00010 0.00174 -0.00133 0.00042 1.87190 A17 1.90412 -0.00007 -0.00120 -0.00048 -0.00167 1.90245 A18 1.88791 0.00009 -0.00012 0.00116 0.00104 1.88895 A19 1.88234 0.00010 0.00022 0.00126 0.00149 1.88384 A20 2.00776 0.00000 -0.00067 0.00103 0.00036 2.00813 A21 1.88093 -0.00004 0.00017 -0.00103 -0.00086 1.88007 A22 1.93839 0.00001 -0.00050 -0.00029 -0.00080 1.93759 A23 1.87938 -0.00015 0.00019 -0.00169 -0.00150 1.87788 A24 1.87043 0.00006 0.00065 0.00047 0.00112 1.87155 A25 1.93967 0.00001 0.00049 0.00043 0.00092 1.94059 A26 1.85998 0.00014 0.00066 0.00058 0.00125 1.86123 A27 1.88411 -0.00010 -0.00033 -0.00023 -0.00056 1.88355 A28 1.93035 -0.00002 0.00013 -0.00032 -0.00019 1.93016 A29 1.91595 0.00005 -0.00033 0.00007 -0.00026 1.91569 A30 1.93276 -0.00008 -0.00061 -0.00052 -0.00113 1.93163 A31 1.94554 0.00013 -0.00035 -0.00112 -0.00147 1.94408 A32 1.98266 0.00002 -0.00219 0.00120 -0.00098 1.98167 A33 1.89165 0.00014 0.00160 0.00093 0.00253 1.89418 A34 1.96110 -0.00028 -0.00026 -0.00153 -0.00177 1.95933 A35 1.81133 0.00013 0.00074 0.00176 0.00250 1.81384 A36 1.85981 -0.00012 0.00088 -0.00107 -0.00020 1.85961 A37 2.02316 -0.00011 0.00031 -0.00249 -0.00217 2.02099 A38 1.93416 0.00009 0.00060 -0.00012 0.00048 1.93464 A39 1.90191 0.00019 -0.00236 0.00218 -0.00018 1.90173 A40 1.91608 -0.00024 -0.00003 -0.00172 -0.00175 1.91433 A41 1.88311 -0.00012 0.00070 0.00014 0.00084 1.88395 A42 1.90947 0.00008 0.00069 0.00003 0.00072 1.91019 A43 1.91883 0.00001 0.00040 -0.00046 -0.00006 1.91877 A44 1.86174 -0.00023 0.00090 -0.00265 -0.00175 1.85999 A45 1.88255 0.00048 -0.00022 0.00184 0.00163 1.88418 A46 1.96335 0.00007 -0.00177 0.00222 0.00046 1.96380 A47 1.91923 0.00018 0.00156 -0.00074 0.00083 1.92007 A48 1.93016 -0.00042 -0.00120 -0.00123 -0.00242 1.92774 A49 1.87644 -0.00034 0.00148 -0.00232 -0.00083 1.87561 A50 1.89033 0.00001 0.00027 0.00001 0.00027 1.89060 A51 2.15424 0.00030 -0.00217 0.00184 -0.00033 2.15390 A52 1.98788 0.00001 0.00152 0.00060 0.00212 1.98999 A53 1.76775 0.00095 -0.00173 0.00481 0.00308 1.77082 A54 1.86632 -0.00046 -0.00143 -0.00185 -0.00328 1.86304 A55 2.06931 -0.00027 -0.00115 -0.00099 -0.00214 2.06717 A56 1.99066 0.00055 0.00144 0.00119 0.00263 1.99329 A57 1.75166 -0.00088 0.00088 -0.00404 -0.00315 1.74850 A58 1.93514 -0.00017 0.00259 -0.00178 0.00080 1.93595 A59 1.90865 0.00009 0.00043 0.00053 0.00096 1.90961 A60 1.89596 -0.00005 0.00011 -0.00047 -0.00036 1.89560 A61 1.89031 0.00043 0.00155 0.00157 0.00313 1.89344 D1 1.18403 0.00010 0.00229 -0.00353 -0.00124 1.18279 D2 -1.95582 0.00004 0.00167 -0.00562 -0.00395 -1.95978 D3 -0.85279 0.00001 0.00169 -0.00381 -0.00212 -0.85492 D4 2.29054 -0.00005 0.00107 -0.00591 -0.00484 2.28570 D5 -2.97837 -0.00001 0.00161 -0.00406 -0.00245 -2.98082 D6 0.16496 -0.00007 0.00099 -0.00616 -0.00516 0.15980 D7 2.87860 -0.00004 -0.00186 0.00075 -0.00111 2.87750 D8 0.26674 0.00006 0.00308 -0.00201 0.00107 0.26781 D9 -0.26123 -0.00009 -0.00248 -0.00138 -0.00386 -0.26509 D10 -2.87309 0.00000 0.00245 -0.00414 -0.00169 -2.87478 D11 1.42009 0.00005 0.00268 -0.00292 -0.00024 1.41985 D12 -2.77590 -0.00001 0.00467 -0.00462 0.00005 -2.77584 D13 -0.71477 0.00011 0.00447 -0.00330 0.00117 -0.71360 D14 -2.24487 0.00001 -0.00230 0.00020 -0.00210 -2.24697 D15 -0.15766 -0.00004 -0.00031 -0.00150 -0.00181 -0.15947 D16 1.90346 0.00007 -0.00050 -0.00018 -0.00068 1.90278 D17 -3.12973 -0.00005 -0.00173 -0.00434 -0.00607 -3.13579 D18 -0.95593 0.00005 -0.00268 -0.00300 -0.00568 -0.96161 D19 1.12901 0.00009 -0.00215 -0.00249 -0.00464 1.12437 D20 1.04910 -0.00007 -0.00270 -0.00298 -0.00567 1.04342 D21 -3.06029 0.00003 -0.00366 -0.00163 -0.00528 -3.06558 D22 -0.97535 0.00007 -0.00313 -0.00112 -0.00424 -0.97960 D23 -0.99167 -0.00008 -0.00288 -0.00337 -0.00625 -0.99792 D24 1.18212 0.00002 -0.00384 -0.00202 -0.00586 1.17626 D25 -3.01612 0.00006 -0.00331 -0.00151 -0.00482 -3.02095 D26 3.05340 -0.00001 0.00232 -0.00153 0.00079 3.05419 D27 0.98386 -0.00003 0.00256 -0.00298 -0.00042 0.98344 D28 -1.11854 -0.00002 0.00355 -0.00271 0.00084 -1.11770 D29 -1.07292 0.00003 0.00301 -0.00184 0.00116 -1.07176 D30 3.14072 0.00001 0.00325 -0.00329 -0.00004 3.14068 D31 1.03832 0.00003 0.00424 -0.00302 0.00121 1.03954 D32 0.97847 -0.00006 0.00247 -0.00250 -0.00004 0.97843 D33 -1.09108 -0.00008 0.00271 -0.00395 -0.00124 -1.09232 D34 3.08971 -0.00006 0.00370 -0.00369 0.00001 3.08972 D35 -0.97061 0.00007 0.00081 0.00228 0.00308 -0.96752 D36 1.13373 0.00015 0.00166 0.00250 0.00416 1.13789 D37 -3.07258 0.00007 0.00112 0.00208 0.00321 -3.06937 D38 3.09774 -0.00001 0.00184 0.00025 0.00209 3.09983 D39 -1.08111 0.00006 0.00270 0.00047 0.00317 -1.07794 D40 0.99576 -0.00001 0.00216 0.00006 0.00222 0.99798 D41 1.05486 0.00000 0.00122 0.00085 0.00207 1.05694 D42 -3.12398 0.00008 0.00207 0.00107 0.00315 -3.12083 D43 -1.04711 0.00001 0.00154 0.00066 0.00220 -1.04491 D44 -0.25284 -0.00005 0.00666 0.01077 0.01743 -0.23541 D45 1.89126 0.00010 0.00605 0.01301 0.01907 1.91033 D46 -2.34359 -0.00005 0.00639 0.01110 0.01749 -2.32610 D47 0.87672 -0.00006 0.00094 0.00148 0.00243 0.87914 D48 -1.36025 0.00019 0.00340 0.00354 0.00695 -1.35330 D49 2.85954 0.00024 0.00258 0.00353 0.00610 2.86564 D50 -1.18556 -0.00024 -0.00028 0.00069 0.00041 -1.18515 D51 2.86066 0.00002 0.00219 0.00275 0.00494 2.86560 D52 0.79726 0.00007 0.00136 0.00273 0.00409 0.80135 D53 2.95976 -0.00015 0.00063 0.00151 0.00214 2.96190 D54 0.72280 0.00011 0.00309 0.00357 0.00666 0.72946 D55 -1.34060 0.00015 0.00226 0.00355 0.00581 -1.33479 D56 3.01266 -0.00007 -0.00463 -0.00409 -0.00872 3.00394 D57 -1.16021 0.00001 -0.00355 -0.00339 -0.00695 -1.16716 D58 0.96781 0.00000 -0.00430 -0.00388 -0.00818 0.95963 D59 -0.91229 0.00009 -0.00049 -0.00573 -0.00622 -0.91851 D60 1.33617 -0.00001 -0.00396 -0.00631 -0.01027 1.32590 D61 -2.94473 -0.00020 -0.00263 -0.00728 -0.00991 -2.95463 D62 -2.96698 -0.00019 -0.01931 -0.01150 -0.03082 -2.99780 D63 1.18287 -0.00003 -0.01655 -0.01265 -0.02920 1.15367 D64 -0.92558 -0.00023 -0.01680 -0.01363 -0.03043 -0.95601 D65 1.08727 -0.00014 -0.01677 -0.00965 -0.02642 1.06085 D66 -1.04607 0.00002 -0.01401 -0.01079 -0.02480 -1.07086 D67 3.12867 -0.00018 -0.01426 -0.01177 -0.02603 3.10264 D68 -0.88532 -0.00009 -0.01803 -0.01037 -0.02840 -0.91372 D69 -3.01866 0.00007 -0.01527 -0.01151 -0.02678 -3.04543 D70 1.15608 -0.00012 -0.01552 -0.01249 -0.02801 1.12807 D71 1.02786 -0.00004 -0.00177 0.00689 0.00512 1.03298 D72 3.10875 0.00017 -0.00387 0.00956 0.00570 3.11445 D73 -1.08729 0.00015 -0.00258 0.00911 0.00653 -1.08076 D74 3.09907 0.00006 -0.00358 -0.00237 -0.00595 3.09312 D75 0.99781 -0.00009 -0.00336 -0.00356 -0.00692 0.99089 D76 -1.08340 -0.00011 -0.00484 -0.00341 -0.00825 -1.09165 D77 -2.26698 0.00003 -0.05581 0.05271 -0.00310 -2.27008 D78 -0.11332 0.00016 -0.05888 0.05590 -0.00299 -0.11631 D79 1.94722 -0.00026 -0.05836 0.05384 -0.00451 1.94271 D80 -3.12087 -0.00002 0.01675 -0.02055 -0.00379 -3.12466 D81 0.92066 -0.00039 0.01853 -0.02316 -0.00464 0.91601 D82 -0.90538 0.00035 0.01860 -0.02001 -0.00141 -0.90679 D83 -3.00169 0.00041 -0.01138 0.01636 0.00498 -2.99671 D84 1.09327 -0.00021 -0.01124 0.01231 0.00108 1.09436 D85 -1.08568 -0.00007 -0.01310 0.01456 0.00146 -1.08423 D86 -1.80329 0.00015 -0.00981 -0.00248 -0.01228 -1.81557 D87 0.41055 0.00021 -0.00792 -0.00230 -0.01021 0.40033 D88 2.64234 -0.00043 -0.00787 -0.00569 -0.01357 2.62877 Item Value Threshold Converged? Maximum Force 0.000950 0.002500 YES RMS Force 0.000195 0.001667 YES Maximum Displacement 0.139754 0.010000 NO RMS Displacement 0.029043 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518376 0.000000 3 O 2.400634 1.231662 0.000000 4 N 2.446723 1.365015 2.280047 0.000000 5 C 3.810730 2.467321 2.816906 1.464824 0.000000 6 C 4.690994 3.269725 3.268550 2.521845 1.544884 7 C 6.081080 4.610922 4.451006 3.835834 2.498097 8 C 6.704709 5.349437 5.466719 4.284632 2.912655 9 O 6.060211 4.842668 5.164098 3.692458 2.428863 10 C 4.792556 3.708784 4.280965 2.439356 1.532504 11 O 4.681349 3.906489 4.644611 2.773958 2.385436 12 C 7.382806 6.141546 6.410749 4.959836 3.828926 13 O 8.334349 7.178590 7.550494 5.912675 4.810082 14 P 8.726754 7.776509 8.356425 6.431996 5.601071 15 O 9.937207 9.019008 9.608890 7.669041 6.808360 16 O 7.416081 6.634558 7.381669 5.269996 4.704023 17 O 9.103401 8.202845 8.786414 6.900294 6.219288 18 O 6.204622 4.698547 4.271025 4.205966 2.867452 19 O 4.555907 3.153947 2.737118 2.985590 2.487162 20 H 1.095306 2.139949 2.768243 3.106189 4.322364 21 H 1.093273 2.137479 2.654303 3.214936 4.537632 22 H 1.094064 2.197465 3.306020 2.569622 4.021982 23 H 2.543074 2.030813 3.142050 1.012353 2.105739 24 H 4.032451 2.655806 2.682719 2.100994 1.095177 25 H 4.947953 3.707256 3.944540 2.792028 2.154364 26 H 6.813938 5.354375 5.104608 4.655070 3.448829 27 H 7.605494 6.219863 6.227056 5.225771 3.796795 28 H 5.024252 4.078272 4.783778 2.720407 2.169378 29 H 5.555053 4.850790 5.609620 3.670739 3.222146 30 H 6.802957 5.680565 6.093003 4.459110 3.587806 31 H 8.066804 6.769903 6.901720 5.690120 4.547007 32 H 7.716079 7.097148 7.946222 5.748613 5.387463 33 H 10.074231 9.158319 9.712641 7.859358 7.133502 34 H 7.164104 5.661473 5.200902 5.148371 3.769764 35 H 3.926646 2.508731 1.842668 2.695752 2.427871 6 7 8 9 10 6 C 0.000000 7 C 1.544192 0.000000 8 C 2.549491 1.545907 0.000000 9 O 2.878029 2.455868 1.426041 0.000000 10 C 2.477812 2.874270 2.407753 1.416319 0.000000 11 O 3.714139 4.145592 3.593288 2.274976 1.396696 12 C 3.248031 2.574759 1.532148 2.456925 3.104637 13 O 4.542935 3.806483 2.408503 2.863568 3.715028 14 P 5.528760 5.123772 3.769351 3.833753 4.310678 15 O 6.853987 6.310202 4.844053 4.787389 5.419307 16 O 4.961786 4.970131 3.760373 3.357037 3.331671 17 O 5.855747 5.617368 4.552648 4.907116 5.153950 18 O 2.378509 1.420135 2.439416 2.963719 3.486928 19 O 1.401772 2.429414 3.787894 4.207884 3.766266 20 H 5.372520 6.638740 7.222582 6.452230 5.256456 21 H 5.146081 6.596340 7.380546 6.889051 5.643829 22 H 4.971311 6.381654 6.801938 6.070129 4.702548 23 H 3.287303 4.507354 4.656469 3.850217 2.458844 24 H 2.165151 2.689167 3.198255 2.637565 2.144301 25 H 1.103228 2.152106 2.762139 3.172801 2.642904 26 H 2.154948 1.101278 2.180333 3.389787 3.836931 27 H 3.471205 2.160919 1.096538 1.997151 3.277908 28 H 2.698942 3.248371 2.693411 2.065187 1.103721 29 H 4.388294 4.624196 3.759648 2.400131 1.915612 30 H 3.035968 2.908851 2.195786 2.772354 2.896340 31 H 3.638619 2.785151 2.166656 3.391408 4.071495 32 H 5.703851 5.856273 4.710781 4.256150 4.048199 33 H 6.713529 6.353885 5.260492 5.693427 6.058273 34 H 3.231151 1.958143 2.657158 3.364173 4.173426 35 H 1.948597 2.995147 4.299513 4.463968 3.905886 11 12 13 14 15 11 O 0.000000 12 C 4.311509 0.000000 13 O 4.602848 1.445092 0.000000 14 P 4.934496 2.677401 1.594559 0.000000 15 O 5.808567 3.930950 2.574069 1.473339 0.000000 16 O 3.736899 3.000778 2.490299 1.622071 2.660476 17 O 5.962933 3.120615 2.585038 1.626476 2.604103 18 O 4.470407 3.794061 4.815635 6.207194 7.247709 19 O 4.858286 4.468190 5.835579 6.854065 8.204095 20 H 4.917035 8.045017 8.923122 9.345624 10.475308 21 H 5.683587 7.996963 9.048737 9.464432 10.737446 22 H 4.477024 7.310528 8.155791 8.350556 9.531517 23 H 2.407156 5.184679 5.952054 6.235649 7.406395 24 H 2.642996 4.421383 5.321015 6.256695 7.349015 25 H 3.940417 2.902234 4.226736 5.005017 6.419218 26 H 5.168043 2.697858 4.016988 5.374836 6.583444 27 H 4.263360 2.122941 2.544274 4.064584 4.880138 28 H 2.054331 2.805192 3.413920 3.721860 4.965440 29 H 0.971897 4.282564 4.264736 4.391157 5.096376 30 H 4.116295 1.092014 2.093700 2.725499 4.161159 31 H 5.341427 1.094889 2.058338 3.302172 4.462805 32 H 4.277085 3.889944 3.362317 2.168949 2.925590 33 H 6.849365 3.811193 3.107458 2.154829 2.626628 34 H 5.128751 3.962734 4.840999 6.343134 7.264033 35 H 4.776207 5.169928 6.463636 7.462381 8.772231 16 17 18 19 20 16 O 0.000000 17 O 2.491843 0.000000 18 O 6.030784 6.893020 0.000000 19 O 6.307250 7.030955 2.810498 0.000000 20 H 8.016899 9.864665 6.563353 5.256110 0.000000 21 H 8.196048 9.700098 6.737107 4.742062 1.764124 22 H 6.936539 8.684257 6.687931 5.062992 1.781148 23 H 4.898422 6.743041 4.965851 3.929449 3.142581 24 H 5.451646 7.035178 2.476725 2.810647 4.298353 25 H 4.419964 5.085771 3.322161 2.024435 5.770926 26 H 5.453936 5.615949 2.081806 2.648712 7.452275 27 H 4.362419 4.997122 2.579777 4.571326 8.037238 28 H 2.597892 4.331317 4.190956 3.998132 5.650129 29 H 3.191890 5.561134 5.034367 5.634365 5.785388 30 H 2.617913 2.829412 4.252784 4.245184 7.554901 31 H 3.922852 3.380568 4.000604 4.632799 8.774219 32 H 0.972781 2.668690 6.939727 7.004720 8.331664 33 H 3.308337 0.972719 7.603548 7.863870 10.834318 34 H 6.393119 7.074105 0.969104 3.648625 7.491373 35 H 6.783653 7.764675 2.993567 0.980181 4.508386 21 22 23 24 25 21 H 0.000000 22 H 1.783102 0.000000 23 H 3.442488 2.254725 0.000000 24 H 4.788718 4.438884 2.762940 0.000000 25 H 5.349592 5.028516 3.347960 3.056555 0.000000 26 H 7.203812 7.125487 5.357188 3.714853 2.451636 27 H 8.302530 7.755504 5.606933 3.835739 3.800213 28 H 5.795112 4.754022 2.568625 3.060966 2.388241 29 H 6.561783 5.241393 3.205029 3.506728 4.487350 30 H 7.374082 6.628995 4.597618 4.403541 2.369262 31 H 8.582290 8.062674 6.028653 5.096710 3.274099 32 H 8.480373 7.114130 5.246666 6.186807 5.074869 33 H 10.663548 9.655299 7.711738 7.914049 5.960418 34 H 7.698767 7.643480 5.868363 3.355835 4.065704 35 H 4.116551 4.591917 3.704521 2.484905 2.734319 26 27 28 29 30 26 H 0.000000 27 H 2.605599 0.000000 28 H 4.001936 3.681653 0.000000 29 H 5.597685 4.320341 2.292712 0.000000 30 H 3.063525 3.058261 2.252783 4.141037 0.000000 31 H 2.460558 2.482197 3.782114 5.363355 1.772861 32 H 6.320137 5.334948 3.226012 3.685850 3.376426 33 H 6.264068 5.563182 5.278151 6.396042 3.680126 34 H 2.303454 2.396148 4.856116 5.575907 4.624305 35 H 3.419976 5.037349 4.311256 5.645499 4.961939 31 32 33 34 35 31 H 0.000000 32 H 4.746527 0.000000 33 H 3.892029 3.401570 0.000000 34 H 4.016837 7.339890 7.693001 0.000000 35 H 5.446452 7.464728 8.628394 3.891980 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.806399 -2.316048 0.519072 2 6 0 -4.031653 -1.028823 0.299329 3 8 0 -4.608931 0.053553 0.188862 4 7 0 -2.673657 -1.151111 0.234840 5 6 0 -1.835972 -0.070596 -0.290975 6 6 0 -1.543235 1.047098 0.734565 7 6 0 -0.664641 2.110768 0.040875 8 6 0 0.616942 1.478676 -0.548899 9 8 0 0.313716 0.335757 -1.346007 10 6 0 -0.486918 -0.653867 -0.725046 11 8 0 -0.710671 -1.671947 -1.654674 12 6 0 1.693453 1.185011 0.501037 13 8 0 2.896201 0.786108 -0.193630 14 15 0 3.727448 -0.524654 0.171816 15 8 0 4.931512 -0.720923 -0.654281 16 8 0 2.570629 -1.661057 0.133445 17 8 0 4.018344 -0.464379 1.770932 18 8 0 -1.457377 2.684952 -0.988040 19 8 0 -2.677185 1.632319 1.314769 20 1 0 -5.380782 -2.542067 -0.385745 21 1 0 -5.521980 -2.161627 1.331072 22 1 0 -4.170160 -3.173405 0.758063 23 1 0 -2.309236 -2.085470 0.096894 24 1 0 -2.317781 0.369655 -1.170436 25 1 0 -0.948857 0.605277 1.552258 26 1 0 -0.394001 2.869113 0.792194 27 1 0 1.059146 2.186582 -1.260039 28 1 0 0.043946 -1.057340 0.154494 29 1 0 0.164433 -1.985279 -1.938576 30 1 0 1.387393 0.411837 1.208867 31 1 0 1.925656 2.094804 1.064190 32 1 0 2.907052 -2.510621 0.467157 33 1 0 4.944329 -0.207433 1.921634 34 1 0 -0.979737 3.441304 -1.360807 35 1 0 -3.464903 1.363863 0.796901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6475975 0.1761952 0.1577299 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1833.8792586150 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65602739 A.U. after 11 cycles Convg = 0.7087D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001189505 RMS 0.000194698 Step number 65 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.29D-01 RLast= 1.00D-01 DXMaxT set to 1.77D-01 Eigenvalues --- -0.00084 0.00000 0.00000 0.00108 0.00181 Eigenvalues --- 0.00328 0.00421 0.00631 0.00915 0.00960 Eigenvalues --- 0.01216 0.01426 0.01454 0.01620 0.02483 Eigenvalues --- 0.03020 0.03135 0.03664 0.04027 0.04454 Eigenvalues --- 0.04655 0.05002 0.05144 0.05346 0.05564 Eigenvalues --- 0.05905 0.06174 0.06217 0.06532 0.06901 Eigenvalues --- 0.07028 0.07115 0.07358 0.07927 0.09041 Eigenvalues --- 0.09238 0.10678 0.10915 0.12551 0.13178 Eigenvalues --- 0.13556 0.13752 0.14758 0.15100 0.15311 Eigenvalues --- 0.15804 0.15875 0.15986 0.16092 0.16200 Eigenvalues --- 0.16492 0.16959 0.17078 0.17786 0.18897 Eigenvalues --- 0.19371 0.20204 0.20629 0.21075 0.23848 Eigenvalues --- 0.24379 0.25078 0.25181 0.25950 0.26380 Eigenvalues --- 0.26861 0.27481 0.28432 0.30435 0.34071 Eigenvalues --- 0.34236 0.34273 0.34335 0.34367 0.34419 Eigenvalues --- 0.34616 0.34646 0.34707 0.34797 0.36842 Eigenvalues --- 0.38252 0.39871 0.40031 0.41236 0.42548 Eigenvalues --- 0.43402 0.47352 0.50961 0.51083 0.51617 Eigenvalues --- 0.59664 0.60731 0.62333 0.67846 0.73467 Eigenvalues --- 0.76926 0.91740 0.99363 1.004741000.00000 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 Eigenvalue 1 out of range, new value = 0.000839 Eigenvector: 1 R1 0.02944 R2 0.00155 R3 -0.00163 R4 -0.00074 R5 -0.01849 R6 0.00730 R7 0.01292 R8 0.00367 R9 0.00684 R10 0.00038 R11 -0.00060 R12 0.00304 R13 -0.01205 R14 0.00077 R15 -0.01583 R16 0.00887 R17 -0.00332 R18 -0.00079 R19 -0.00407 R20 0.00257 R21 -0.01911 R22 -0.00751 R23 0.01561 R24 0.00162 R25 0.03177 R26 -0.00482 R27 -0.00680 R28 -0.12699 R29 0.00551 R30 0.08001 R31 0.05981 R32 0.01365 R33 0.01692 R34 0.00051 R35 -0.00966 A1 -0.02213 A2 0.01640 A3 -0.00253 A4 0.00222 A5 -0.00487 A6 0.01107 A7 -0.00259 A8 -0.01868 A9 0.02125 A10 0.01817 A11 0.00441 A12 -0.01661 A13 0.02177 A14 -0.01513 A15 -0.01990 A16 0.01680 A17 -0.00847 A18 0.00516 A19 -0.00127 A20 0.00138 A21 0.02058 A22 0.00880 A23 -0.03325 A24 0.00136 A25 -0.04290 A26 -0.00118 A27 0.00277 A28 0.02046 A29 0.01514 A30 0.00445 A31 -0.00298 A32 0.01610 A33 0.03207 A34 -0.02905 A35 -0.00414 A36 -0.01151 A37 0.02224 A38 0.02522 A39 0.03731 A40 -0.01513 A41 -0.02182 A42 -0.02227 A43 -0.00313 A44 0.00346 A45 0.03473 A46 0.01783 A47 0.01416 A48 -0.07413 A49 -0.00986 A50 0.01570 A51 0.11272 A52 -0.03422 A53 0.06816 A54 -0.01156 A55 -0.00841 A56 0.02454 A57 -0.03530 A58 -0.02271 A59 -0.00351 A60 -0.00639 A61 -0.01970 D1 -0.02439 D2 -0.03617 D3 -0.02389 D4 -0.03566 D5 -0.04822 D6 -0.05999 D7 -0.08522 D8 -0.09219 D9 -0.09720 D10 -0.10416 D11 -0.01760 D12 0.00715 D13 -0.00696 D14 -0.00493 D15 0.01982 D16 0.00571 D17 0.00166 D18 0.01320 D19 0.03059 D20 -0.00454 D21 0.00701 D22 0.02439 D23 -0.01534 D24 -0.00379 D25 0.01359 D26 0.07116 D27 0.05961 D28 0.04965 D29 0.09894 D30 0.08738 D31 0.07742 D32 0.10062 D33 0.08907 D34 0.07911 D35 -0.07786 D36 -0.07843 D37 -0.07240 D38 -0.08481 D39 -0.08538 D40 -0.07935 D41 -0.07158 D42 -0.07215 D43 -0.06612 D44 0.02458 D45 0.03101 D46 -0.00337 D47 0.08841 D48 0.11743 D49 0.10030 D50 0.10399 D51 0.13301 D52 0.11588 D53 0.07462 D54 0.10364 D55 0.08651 D56 0.07717 D57 0.03616 D58 0.07219 D59 -0.01736 D60 -0.02199 D61 -0.05127 D62 0.06610 D63 0.12390 D64 0.08199 D65 0.08160 D66 0.13940 D67 0.09748 D68 0.10758 D69 0.16538 D70 0.12347 D71 -0.08805 D72 -0.04129 D73 -0.07072 D74 0.00490 D75 -0.03420 D76 0.00758 D77 0.31693 D78 0.31499 D79 0.28697 D80 -0.22651 D81 -0.24477 D82 -0.22796 D83 -0.02413 D84 -0.02947 D85 -0.02826 D86 0.18407 D87 0.14770 D88 0.12643 Cosine: 0.391 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.66690 0.76050 -0.67048 -0.21483 0.01060 DIIS coeff's: 0.22971 0.21760 Cosine: 0.518 > 0.500 Length: 0.591 GDIIS step was calculated using 7 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.02279117 RMS(Int)= 0.00014804 Iteration 2 RMS(Cart)= 0.00025155 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000421 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86932 -0.00019 0.00018 0.00024 0.00042 2.86973 R2 2.06983 0.00002 0.00008 0.00017 0.00025 2.07008 R3 2.06599 -0.00002 -0.00006 -0.00015 -0.00021 2.06578 R4 2.06748 -0.00001 0.00006 0.00003 0.00009 2.06757 R5 2.32750 0.00049 -0.00027 -0.00036 -0.00064 2.32687 R6 2.57951 0.00002 0.00040 -0.00007 0.00033 2.57984 R7 2.76812 0.00010 -0.00012 -0.00047 -0.00059 2.76752 R8 1.91307 -0.00007 0.00010 -0.00017 -0.00007 1.91300 R9 2.91941 0.00009 0.00002 0.00038 0.00040 2.91981 R10 2.89601 0.00006 0.00009 -0.00137 -0.00127 2.89474 R11 2.06958 0.00006 0.00009 -0.00002 0.00008 2.06966 R12 2.91810 -0.00019 0.00003 0.00033 0.00036 2.91846 R13 2.64896 -0.00011 -0.00004 -0.00003 -0.00008 2.64889 R14 2.08480 0.00004 -0.00003 -0.00028 -0.00031 2.08449 R15 2.92134 0.00009 0.00018 0.00010 0.00028 2.92162 R16 2.68367 -0.00002 -0.00002 0.00028 0.00026 2.68393 R17 2.08111 0.00005 0.00002 -0.00006 -0.00004 2.08107 R18 2.69483 0.00019 0.00016 0.00032 0.00047 2.69530 R19 2.89534 0.00018 0.00017 -0.00088 -0.00071 2.89463 R20 2.07216 -0.00002 -0.00001 0.00020 0.00019 2.07235 R21 2.67646 0.00028 -0.00014 0.00006 -0.00008 2.67637 R22 2.63937 0.00015 0.00001 -0.00109 -0.00108 2.63829 R23 2.08573 -0.00027 -0.00005 0.00094 0.00089 2.08662 R24 1.83662 0.00018 0.00003 0.00020 0.00022 1.83684 R25 2.73083 0.00005 0.00012 0.00008 0.00020 2.73103 R26 2.06361 0.00001 -0.00001 0.00013 0.00011 2.06372 R27 2.06904 -0.00005 -0.00008 -0.00012 -0.00020 2.06884 R28 3.01328 -0.00083 -0.00157 -0.00128 -0.00284 3.01044 R29 2.78421 -0.00063 -0.00006 -0.00035 -0.00041 2.78380 R30 3.06527 0.00034 0.00028 0.00012 0.00041 3.06568 R31 3.07359 0.00081 0.00070 0.00132 0.00202 3.07562 R32 1.83829 -0.00085 -0.00003 -0.00060 -0.00062 1.83767 R33 1.83817 -0.00061 0.00014 -0.00013 0.00001 1.83818 R34 1.83134 0.00002 -0.00005 0.00017 0.00012 1.83146 R35 1.85227 0.00009 -0.00013 -0.00061 -0.00074 1.85154 A1 1.89965 -0.00003 0.00040 0.00011 0.00051 1.90017 A2 1.89834 0.00001 -0.00005 0.00033 0.00029 1.89862 A3 1.98148 -0.00008 -0.00037 -0.00068 -0.00106 1.98042 A4 1.87492 0.00003 0.00023 0.00038 0.00062 1.87554 A5 1.90044 0.00004 -0.00029 -0.00030 -0.00059 1.89985 A6 1.90612 0.00003 0.00011 0.00022 0.00032 1.90645 A7 2.11629 -0.00002 0.00018 0.00101 0.00119 2.11748 A8 2.02474 0.00001 -0.00073 -0.00025 -0.00098 2.02375 A9 2.14216 0.00002 0.00055 -0.00076 -0.00020 2.14196 A10 2.11742 -0.00004 0.00105 -0.00312 -0.00206 2.11535 A11 2.03448 0.00011 0.00022 -0.00045 -0.00022 2.03426 A12 2.01091 -0.00008 -0.00036 0.00055 0.00020 2.01111 A13 1.98640 -0.00007 0.00013 0.00005 0.00017 1.98658 A14 1.90111 0.00009 -0.00030 0.00249 0.00218 1.90329 A15 1.91049 -0.00001 0.00041 -0.00115 -0.00074 1.90975 A16 1.87190 -0.00003 -0.00037 -0.00029 -0.00065 1.87126 A17 1.90245 -0.00001 -0.00018 -0.00147 -0.00165 1.90080 A18 1.88895 0.00004 0.00030 0.00043 0.00073 1.88969 A19 1.88384 -0.00005 -0.00011 -0.00072 -0.00082 1.88302 A20 2.00813 -0.00006 0.00016 -0.00137 -0.00121 2.00692 A21 1.88007 0.00008 0.00034 0.00131 0.00164 1.88172 A22 1.93759 -0.00002 -0.00055 0.00295 0.00239 1.93998 A23 1.87788 0.00002 -0.00033 -0.00025 -0.00057 1.87730 A24 1.87155 0.00004 0.00047 -0.00190 -0.00142 1.87013 A25 1.94059 0.00019 0.00056 -0.00133 -0.00077 1.93982 A26 1.86123 -0.00012 -0.00063 0.00078 0.00016 1.86139 A27 1.88355 -0.00004 -0.00020 0.00069 0.00049 1.88404 A28 1.93016 -0.00002 0.00004 0.00077 0.00081 1.93096 A29 1.91569 -0.00006 0.00008 -0.00040 -0.00032 1.91537 A30 1.93163 0.00005 0.00013 -0.00049 -0.00037 1.93126 A31 1.94408 -0.00011 0.00017 0.00073 0.00091 1.94499 A32 1.98167 0.00002 -0.00036 0.00127 0.00091 1.98259 A33 1.89418 0.00000 -0.00014 0.00069 0.00054 1.89472 A34 1.95933 0.00021 0.00049 -0.00033 0.00018 1.95951 A35 1.81384 0.00004 0.00018 -0.00091 -0.00072 1.81312 A36 1.85961 -0.00017 -0.00037 -0.00175 -0.00213 1.85748 A37 2.02099 -0.00002 0.00024 -0.00010 0.00015 2.02114 A38 1.93464 0.00001 0.00055 -0.00168 -0.00112 1.93352 A39 1.90173 0.00029 0.00062 0.00165 0.00227 1.90400 A40 1.91433 -0.00015 -0.00074 -0.00031 -0.00105 1.91329 A41 1.88395 -0.00020 -0.00026 0.00002 -0.00025 1.88371 A42 1.91019 0.00009 0.00002 -0.00042 -0.00040 1.90979 A43 1.91877 -0.00004 -0.00019 0.00076 0.00058 1.91934 A44 1.85999 0.00006 -0.00009 -0.00002 -0.00011 1.85988 A45 1.88418 0.00017 0.00137 -0.00077 0.00061 1.88479 A46 1.96380 0.00020 0.00104 0.00132 0.00236 1.96616 A47 1.92007 -0.00001 -0.00045 0.00033 -0.00011 1.91995 A48 1.92774 0.00005 -0.00148 -0.00124 -0.00272 1.92502 A49 1.87561 -0.00038 -0.00062 0.00059 -0.00002 1.87558 A50 1.89060 -0.00006 0.00004 -0.00025 -0.00022 1.89038 A51 2.15390 0.00119 0.00062 0.00251 0.00312 2.15703 A52 1.98999 -0.00024 -0.00001 -0.00208 -0.00209 1.98790 A53 1.77082 0.00035 0.00012 0.00191 0.00204 1.77286 A54 1.86304 0.00005 -0.00075 0.00061 -0.00014 1.86290 A55 2.06717 -0.00014 -0.00033 0.00128 0.00095 2.06811 A56 1.99329 0.00007 0.00041 0.00121 0.00162 1.99491 A57 1.74850 -0.00004 0.00051 -0.00292 -0.00240 1.74610 A58 1.93595 -0.00027 0.00042 -0.00110 -0.00069 1.93526 A59 1.90961 0.00013 0.00048 0.00010 0.00058 1.91019 A60 1.89560 0.00001 -0.00039 0.00099 0.00060 1.89620 A61 1.89344 -0.00021 -0.00047 0.00069 0.00022 1.89366 D1 1.18279 0.00001 0.00528 0.00330 0.00858 1.19138 D2 -1.95978 0.00003 0.00525 0.00412 0.00938 -1.95040 D3 -0.85492 -0.00001 0.00481 0.00260 0.00741 -0.84751 D4 2.28570 -0.00000 0.00478 0.00342 0.00820 2.29390 D5 -2.98082 -0.00001 0.00495 0.00254 0.00749 -2.97332 D6 0.15980 0.00000 0.00493 0.00336 0.00829 0.16809 D7 2.87750 -0.00007 0.00098 -0.00207 -0.00109 2.87640 D8 0.26781 -0.00001 -0.00082 0.00387 0.00305 0.27085 D9 -0.26509 -0.00005 0.00095 -0.00123 -0.00028 -0.26537 D10 -2.87478 -0.00000 -0.00085 0.00470 0.00386 -2.87092 D11 1.41985 -0.00005 -0.00295 0.00631 0.00336 1.42321 D12 -2.77584 -0.00007 -0.00354 0.00773 0.00419 -2.77166 D13 -0.71360 0.00002 -0.00312 0.00904 0.00592 -0.70767 D14 -2.24697 -0.00004 -0.00102 0.00018 -0.00084 -2.24780 D15 -0.15947 -0.00006 -0.00161 0.00160 -0.00001 -0.15948 D16 1.90278 0.00002 -0.00118 0.00291 0.00173 1.90450 D17 -3.13579 0.00010 -0.00040 0.00645 0.00606 -3.12974 D18 -0.96161 -0.00001 -0.00109 0.00878 0.00769 -0.95392 D19 1.12437 0.00006 -0.00014 0.00644 0.00630 1.13067 D20 1.04342 0.00006 0.00015 0.00349 0.00365 1.04708 D21 -3.06558 -0.00005 -0.00054 0.00582 0.00529 -3.06029 D22 -0.97960 0.00002 0.00041 0.00348 0.00389 -0.97570 D23 -0.99792 0.00003 0.00009 0.00391 0.00400 -0.99392 D24 1.17626 -0.00007 -0.00060 0.00624 0.00564 1.18190 D25 -3.02095 -0.00000 0.00035 0.00390 0.00424 -3.01670 D26 3.05419 0.00000 -0.00003 -0.00436 -0.00438 3.04981 D27 0.98344 0.00006 -0.00042 -0.00440 -0.00482 0.97862 D28 -1.11770 0.00002 -0.00013 -0.00616 -0.00629 -1.12399 D29 -1.07176 -0.00005 -0.00027 -0.00298 -0.00326 -1.07501 D30 3.14068 0.00000 -0.00067 -0.00302 -0.00369 3.13699 D31 1.03954 -0.00003 -0.00038 -0.00478 -0.00516 1.03438 D32 0.97843 -0.00006 -0.00052 -0.00464 -0.00516 0.97328 D33 -1.09232 -0.00000 -0.00091 -0.00468 -0.00559 -1.09791 D34 3.08972 -0.00004 -0.00062 -0.00644 -0.00706 3.08266 D35 -0.96752 -0.00009 0.00019 -0.00070 -0.00051 -0.96803 D36 1.13789 -0.00008 0.00016 -0.00004 0.00012 1.13802 D37 -3.06937 -0.00010 -0.00012 0.00015 0.00003 -3.06934 D38 3.09983 0.00003 0.00044 -0.00048 -0.00004 3.09979 D39 -1.07794 0.00005 0.00042 0.00018 0.00060 -1.07735 D40 0.99798 0.00002 0.00013 0.00038 0.00050 0.99849 D41 1.05694 -0.00001 0.00037 0.00033 0.00070 1.05763 D42 -3.12083 0.00000 0.00034 0.00099 0.00133 -3.11950 D43 -1.04491 -0.00002 0.00005 0.00118 0.00124 -1.04367 D44 -0.23541 0.00002 0.00334 -0.02393 -0.02059 -0.25600 D45 1.91033 -0.00011 0.00287 -0.02356 -0.02068 1.88965 D46 -2.32610 -0.00008 0.00246 -0.02337 -0.02090 -2.34700 D47 0.87914 -0.00001 -0.00127 -0.00050 -0.00178 0.87736 D48 -1.35330 -0.00022 -0.00184 -0.00174 -0.00358 -1.35687 D49 2.86564 -0.00003 -0.00104 -0.00080 -0.00184 2.86381 D50 -1.18515 0.00003 -0.00087 -0.00113 -0.00200 -1.18715 D51 2.86560 -0.00018 -0.00144 -0.00236 -0.00380 2.86180 D52 0.80135 0.00001 -0.00064 -0.00143 -0.00206 0.79929 D53 2.96190 0.00002 -0.00111 -0.00075 -0.00186 2.96003 D54 0.72946 -0.00019 -0.00168 -0.00198 -0.00366 0.72580 D55 -1.33479 0.00000 -0.00088 -0.00105 -0.00192 -1.33671 D56 3.00394 -0.00008 -0.00217 0.00791 0.00574 3.00968 D57 -1.16716 0.00007 -0.00186 0.00722 0.00536 -1.16180 D58 0.95963 0.00001 -0.00164 0.00690 0.00526 0.96489 D59 -0.91851 0.00017 0.00184 -0.00012 0.00172 -0.91679 D60 1.32590 0.00028 0.00192 0.00195 0.00388 1.32978 D61 -2.95463 0.00020 0.00182 -0.00076 0.00106 -2.95357 D62 -2.99780 0.00037 0.00719 -0.00270 0.00450 -2.99331 D63 1.15367 0.00006 0.00744 -0.00145 0.00598 1.15965 D64 -0.95601 0.00001 0.00701 -0.00225 0.00476 -0.95126 D65 1.06085 0.00033 0.00680 -0.00450 0.00230 1.06316 D66 -1.07086 0.00002 0.00704 -0.00326 0.00379 -1.06707 D67 3.10264 -0.00004 0.00661 -0.00405 0.00256 3.10521 D68 -0.91372 0.00028 0.00654 -0.00226 0.00429 -0.90943 D69 -3.04543 -0.00003 0.00679 -0.00101 0.00577 -3.03966 D70 1.12807 -0.00009 0.00635 -0.00181 0.00454 1.13262 D71 1.03298 -0.00003 -0.00075 0.00106 0.00032 1.03330 D72 3.11445 0.00021 0.00017 0.00211 0.00228 3.11673 D73 -1.08076 0.00010 -0.00020 0.00280 0.00260 -1.07816 D74 3.09312 0.00008 0.00168 -0.00454 -0.00285 3.09027 D75 0.99089 0.00002 0.00081 -0.00348 -0.00267 0.98821 D76 -1.09165 0.00005 0.00105 -0.00343 -0.00238 -1.09403 D77 -2.27008 -0.00026 -0.02713 0.00189 -0.02524 -2.29532 D78 -0.11631 0.00013 -0.02585 0.00223 -0.02364 -0.13995 D79 1.94271 -0.00013 -0.02702 0.00159 -0.02542 1.91730 D80 -3.12466 0.00010 0.00070 0.00545 0.00616 -3.11850 D81 0.91601 0.00016 0.00105 0.00373 0.00477 0.92078 D82 -0.90679 0.00006 0.00064 0.00602 0.00667 -0.90013 D83 -2.99671 -0.00003 0.00077 0.01400 0.01477 -2.98194 D84 1.09436 0.00008 0.00088 0.01435 0.01524 1.10959 D85 -1.08423 0.00010 0.00016 0.01433 0.01448 -1.06974 D86 -1.81557 0.00025 -0.00052 0.01741 0.01690 -1.79867 D87 0.40033 0.00003 -0.00083 0.01603 0.01520 0.41554 D88 2.62877 -0.00012 -0.00063 0.01624 0.01560 2.64437 Item Value Threshold Converged? Maximum Force 0.001190 0.002500 YES RMS Force 0.000195 0.001667 YES Maximum Displacement 0.109380 0.010000 NO RMS Displacement 0.022827 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518597 0.000000 3 O 2.401340 1.231325 0.000000 4 N 2.446310 1.365191 2.279786 0.000000 5 C 3.809260 2.465766 2.814128 1.464510 0.000000 6 C 4.691228 3.269939 3.268545 2.521908 1.545096 7 C 6.078556 4.607580 4.444556 3.835379 2.497681 8 C 6.703549 5.346887 5.460081 4.285199 2.911441 9 O 6.057577 4.839110 5.156765 3.692177 2.427328 10 C 4.792689 3.708237 4.277857 2.440447 1.531830 11 O 4.681232 3.906661 4.643009 2.775182 2.386342 12 C 7.390921 6.147111 6.412175 4.966765 3.831413 13 O 8.345313 7.186002 7.552178 5.922379 4.814230 14 P 8.769982 7.812716 8.384269 6.469632 5.628774 15 O 9.978709 9.051822 9.631801 7.703795 6.831810 16 O 7.477881 6.692688 7.434459 5.327951 4.755514 17 O 9.163367 8.251264 8.823486 6.949292 6.252311 18 O 6.196217 4.689774 4.257341 4.203054 2.867149 19 O 4.550893 3.150162 2.737050 2.980907 2.486357 20 H 1.095437 2.140617 2.772810 3.102721 4.317857 21 H 1.093162 2.137800 2.653317 3.217199 4.538124 22 H 1.094110 2.196964 3.305491 2.568360 4.020741 23 H 2.542362 2.030806 3.141351 1.012318 2.105555 24 H 4.028515 2.651071 2.674710 2.100220 1.095217 25 H 4.955097 3.713886 3.951000 2.796417 2.155667 26 H 6.813394 5.352980 5.100906 4.655482 3.448824 27 H 7.601340 6.214523 6.216891 5.224776 3.794713 28 H 5.029972 4.081872 4.784200 2.724229 2.168370 29 H 5.557681 4.852389 5.608228 3.673466 3.222520 30 H 6.819553 5.694871 6.104597 4.472487 3.595705 31 H 8.072713 6.773121 6.900919 5.694641 4.547480 32 H 7.797689 7.170655 8.011839 5.820614 5.447839 33 H 10.131982 9.200671 9.740116 7.903314 7.157816 34 H 7.154839 5.652101 5.186789 5.144771 3.768052 35 H 3.930637 2.512693 1.847134 2.699215 2.429316 6 7 8 9 10 6 C 0.000000 7 C 1.544384 0.000000 8 C 2.549098 1.546054 0.000000 9 O 2.877579 2.456952 1.426289 0.000000 10 C 2.476852 2.874905 2.408039 1.416276 0.000000 11 O 3.714143 4.146965 3.592924 2.274278 1.396125 12 C 3.250314 2.575339 1.531774 2.456961 3.107080 13 O 4.546049 3.806971 2.408813 2.865558 3.720758 14 P 5.546304 5.133321 3.779453 3.856493 4.342769 15 O 6.867451 6.314781 4.849245 4.805319 5.447570 16 O 4.997457 5.000867 3.789636 3.403975 3.387918 17 O 5.874625 5.621702 4.558318 4.929094 5.191414 18 O 2.378914 1.420274 2.440330 2.966899 3.489296 19 O 1.401731 2.431533 3.788950 4.208278 3.764590 20 H 5.371919 6.633926 7.215815 6.442584 5.249983 21 H 5.149358 6.595820 7.382631 6.889106 5.647189 22 H 4.968821 6.379262 6.802810 6.070970 4.704928 23 H 3.287689 4.508464 4.659168 3.851623 2.461209 24 H 2.164146 2.685191 3.193320 2.634197 2.144285 25 H 1.103063 2.151720 2.761327 3.171521 2.641505 26 H 2.155468 1.101257 2.180212 3.390349 3.837016 27 H 3.471142 2.161527 1.096640 1.996887 3.277711 28 H 2.694496 3.246015 2.692403 2.065224 1.104192 29 H 4.387164 4.623988 3.757631 2.398131 1.915122 30 H 3.044036 2.914234 2.197159 2.772796 2.900383 31 H 3.638703 2.783737 2.166164 3.391358 4.072520 32 H 5.740657 5.885384 4.738686 4.307986 4.113908 33 H 6.720913 6.342697 5.253016 5.706410 6.089851 34 H 3.232137 1.958712 2.656206 3.364324 4.173424 35 H 1.948426 2.988214 4.294204 4.460620 3.906069 11 12 13 14 15 11 O 0.000000 12 C 4.311602 0.000000 13 O 4.605934 1.445199 0.000000 14 P 4.968674 2.678391 1.593055 0.000000 15 O 5.841247 3.929580 2.570864 1.473123 0.000000 16 O 3.796772 3.007932 2.491380 1.622286 2.661228 17 O 6.004765 3.119771 2.584567 1.627546 2.606197 18 O 4.475058 3.794400 4.815596 6.218826 7.253423 19 O 4.857899 4.471017 5.838872 6.869294 8.215681 20 H 4.909011 8.046441 8.925431 9.380696 10.507662 21 H 5.685571 8.010906 9.065515 9.513067 10.784126 22 H 4.480732 7.319661 8.170147 8.398664 9.580425 23 H 2.407864 5.194193 5.965567 6.280621 7.449776 24 H 2.647601 4.419692 5.320436 6.280680 7.368202 25 H 3.938909 2.904955 4.230770 5.021441 6.432702 26 H 5.168604 2.697218 4.015654 5.375529 6.579795 27 H 4.262470 2.121073 2.540818 4.067307 4.877112 28 H 2.054608 2.807189 3.421941 3.756880 4.997560 29 H 0.972016 4.280236 4.265769 4.425008 5.130436 30 H 4.116665 1.092074 2.091915 2.727085 4.161269 31 H 5.340840 1.094783 2.058335 3.292769 4.452780 32 H 4.356848 3.891856 3.361369 2.168441 2.931328 33 H 6.888963 3.799959 3.099942 2.156201 2.632833 34 H 5.130227 3.960926 4.837057 6.347123 7.260992 35 H 4.779266 5.169986 6.464150 7.481750 8.786650 16 17 18 19 20 16 O 0.000000 17 O 2.490326 0.000000 18 O 6.069988 6.897612 0.000000 19 O 6.339887 7.045859 2.812999 0.000000 20 H 8.073126 9.916723 6.553782 5.255115 0.000000 21 H 8.261234 9.767082 6.727447 4.738306 1.764539 22 H 6.999336 8.750295 6.681772 5.052659 1.780915 23 H 4.961704 6.802775 4.964744 3.924598 3.135259 24 H 5.504882 7.061815 2.472704 2.810727 4.292408 25 H 4.446500 5.106845 3.322081 2.023237 5.775721 26 H 5.472455 5.607989 2.081653 2.651995 7.450283 27 H 4.386896 4.992452 2.580648 4.573545 8.026930 28 H 2.650351 4.375376 4.190656 3.992164 5.649181 29 H 3.250245 5.602683 5.037682 5.633086 5.779038 30 H 2.617099 2.837449 4.258139 4.253344 7.564730 31 H 3.919615 3.361550 3.998657 4.633721 8.774530 32 H 0.972451 2.658942 6.980521 7.037583 8.409923 33 H 3.310719 0.972721 7.590551 7.866226 10.883746 34 H 6.425252 7.069021 0.969166 3.653743 7.479902 35 H 6.826639 7.786769 2.981511 0.979792 4.515901 21 22 23 24 25 21 H 0.000000 22 H 1.783253 0.000000 23 H 3.445723 2.255000 0.000000 24 H 4.783818 4.437711 2.762860 0.000000 25 H 5.362608 5.031364 3.352383 3.056453 0.000000 26 H 7.206086 7.123613 5.358986 3.711497 2.451162 27 H 8.300858 7.754586 5.608111 3.829143 3.799863 28 H 5.805621 4.761032 2.575812 3.060639 2.382706 29 H 6.566991 5.249040 3.208968 3.509643 4.484615 30 H 7.398234 6.644484 4.612255 4.408073 2.377821 31 H 8.594070 8.068876 6.035943 5.092789 3.274664 32 H 8.563802 7.198798 5.328856 6.250913 5.100224 33 H 10.728255 9.722540 7.769925 7.929826 5.972611 34 H 7.688706 7.636786 5.866213 3.349599 4.066137 35 H 4.120332 4.592634 3.708002 2.482700 2.738515 26 27 28 29 30 26 H 0.000000 27 H 2.606729 0.000000 28 H 3.998393 3.680970 0.000000 29 H 5.596348 4.317676 2.293796 0.000000 30 H 3.067494 3.057812 2.254892 4.137474 0.000000 31 H 2.457793 2.481717 3.781908 5.360811 1.772683 32 H 6.333184 5.358505 3.286171 3.767747 3.370583 33 H 6.238584 5.542732 5.318801 6.437917 3.681894 34 H 2.305535 2.394752 4.854235 5.575638 4.627310 35 H 3.413957 5.029914 4.310899 5.647417 4.971453 31 32 33 34 35 31 H 0.000000 32 H 4.734171 0.000000 33 H 3.859153 3.400837 0.000000 34 H 4.014116 7.372406 7.668064 0.000000 35 H 5.443112 7.513111 8.637482 3.881148 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.833835 -2.294802 0.523915 2 6 0 -4.048843 -1.014022 0.301365 3 8 0 -4.616424 0.072273 0.183149 4 7 0 -2.691497 -1.147790 0.242514 5 6 0 -1.845714 -0.075622 -0.286540 6 6 0 -1.544769 1.043610 0.735258 7 6 0 -0.665180 2.101950 0.034286 8 6 0 0.611465 1.462199 -0.558319 9 8 0 0.301622 0.315885 -1.348421 10 6 0 -0.500924 -0.667381 -0.719971 11 8 0 -0.728260 -1.690420 -1.642398 12 6 0 1.693459 1.172003 0.486384 13 8 0 2.892938 0.770879 -0.212866 14 15 0 3.747018 -0.518170 0.170177 15 8 0 4.946198 -0.709004 -0.663875 16 8 0 2.609756 -1.675077 0.166714 17 8 0 4.049733 -0.422474 1.766457 18 8 0 -1.460327 2.676309 -0.992861 19 8 0 -2.675160 1.631788 1.319307 20 1 0 -5.399376 -2.526263 -0.385244 21 1 0 -5.556985 -2.129405 1.326848 22 1 0 -4.204445 -3.153241 0.776951 23 1 0 -2.334595 -2.085409 0.107312 24 1 0 -2.325769 0.366489 -1.166077 25 1 0 -0.948427 0.603359 1.552145 26 1 0 -0.387991 2.861783 0.781673 27 1 0 1.053222 2.164487 -1.275440 28 1 0 0.030320 -1.066102 0.162095 29 1 0 0.145868 -2.006182 -1.927019 30 1 0 1.394177 0.400174 1.198659 31 1 0 1.928352 2.083500 1.045445 32 1 0 2.960954 -2.507452 0.526537 33 1 0 4.968059 -0.133290 1.905149 34 1 0 -0.979557 3.426609 -1.373904 35 1 0 -3.463166 1.379140 0.794705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6511024 0.1747674 0.1567790 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1831.7721080445 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65603259 A.U. after 11 cycles Convg = 0.5320D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000791562 RMS 0.000163399 Step number 66 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.71D-01 RLast= 7.84D-02 DXMaxT set to 1.77D-01 Eigenvalues --- -0.00123 0.00000 0.00000 0.00132 0.00288 Eigenvalues --- 0.00357 0.00427 0.00664 0.00916 0.01061 Eigenvalues --- 0.01279 0.01441 0.01507 0.01636 0.02426 Eigenvalues --- 0.03006 0.03137 0.04003 0.04389 0.04466 Eigenvalues --- 0.04779 0.04947 0.05119 0.05365 0.05608 Eigenvalues --- 0.05914 0.06114 0.06430 0.06600 0.06896 Eigenvalues --- 0.07066 0.07293 0.07366 0.07912 0.09051 Eigenvalues --- 0.10465 0.10817 0.11190 0.12628 0.13338 Eigenvalues --- 0.13388 0.14445 0.14846 0.15109 0.15602 Eigenvalues --- 0.15929 0.15958 0.16041 0.16165 0.16301 Eigenvalues --- 0.16500 0.17222 0.17524 0.17793 0.19368 Eigenvalues --- 0.19930 0.20372 0.21207 0.22215 0.23928 Eigenvalues --- 0.24358 0.25033 0.25228 0.26336 0.26388 Eigenvalues --- 0.26953 0.27494 0.28481 0.30537 0.34090 Eigenvalues --- 0.34200 0.34276 0.34345 0.34356 0.34413 Eigenvalues --- 0.34636 0.34657 0.34702 0.34793 0.36005 Eigenvalues --- 0.38195 0.39880 0.40308 0.41163 0.42555 Eigenvalues --- 0.43300 0.47899 0.50980 0.51332 0.51560 Eigenvalues --- 0.56450 0.60618 0.62327 0.65568 0.72495 Eigenvalues --- 0.76898 0.91854 0.98319 1.003391000.00000 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 Eigenvalue 1 out of range, new value = 0.001226 Eigenvector: 1 R1 0.01935 R2 0.00049 R3 -0.00119 R4 -0.00178 R5 -0.00686 R6 0.00965 R7 0.02093 R8 0.00377 R9 0.00895 R10 0.01529 R11 -0.00035 R12 -0.00504 R13 -0.01069 R14 0.00167 R15 -0.01917 R16 0.00507 R17 -0.00083 R18 -0.00170 R19 0.00073 R20 0.00033 R21 -0.01319 R22 0.00890 R23 0.01050 R24 0.00167 R25 0.02194 R26 -0.00370 R27 -0.00526 R28 -0.13431 R29 -0.00020 R30 0.08446 R31 0.06580 R32 0.00001 R33 0.00401 R34 0.00024 R35 -0.00134 A1 -0.03095 A2 0.01665 A3 -0.00212 A4 0.00202 A5 0.00157 A6 0.01289 A7 -0.01168 A8 -0.01177 A9 0.02345 A10 0.02952 A11 0.01625 A12 -0.01586 A13 0.01354 A14 -0.02101 A15 -0.02009 A16 0.03745 A17 0.00402 A18 -0.01428 A19 0.00273 A20 0.00697 A21 0.01763 A22 -0.00544 A23 -0.03150 A24 0.00735 A25 -0.04438 A26 -0.00407 A27 -0.00976 A28 0.02616 A29 0.02041 A30 0.00975 A31 -0.00021 A32 -0.02103 A33 0.03950 A34 -0.03180 A35 -0.00197 A36 0.02202 A37 0.03857 A38 0.03994 A39 0.01592 A40 -0.00303 A41 -0.03044 A42 -0.01997 A43 -0.00270 A44 0.02950 A45 0.01546 A46 -0.01333 A47 0.04340 A48 -0.06504 A49 0.00068 A50 0.01933 A51 0.07841 A52 -0.02410 A53 0.02454 A54 0.01728 A55 0.00094 A56 0.00784 A57 -0.02286 A58 -0.01094 A59 -0.00093 A60 -0.01092 A61 -0.03052 D1 -0.01712 D2 -0.02210 D3 -0.01162 D4 -0.01660 D5 -0.03871 D6 -0.04369 D7 -0.09268 D8 -0.14788 D9 -0.09774 D10 -0.15295 D11 -0.02279 D12 0.01879 D13 -0.02247 D14 0.04071 D15 0.08229 D16 0.04103 D17 -0.02238 D18 -0.02239 D19 0.00399 D20 -0.03049 D21 -0.03050 D22 -0.00412 D23 -0.03604 D24 -0.03606 D25 -0.00967 D26 0.13819 D27 0.14160 D28 0.13693 D29 0.16528 D30 0.16869 D31 0.16403 D32 0.18251 D33 0.18593 D34 0.18126 D35 -0.09054 D36 -0.08684 D37 -0.08267 D38 -0.09764 D39 -0.09395 D40 -0.08978 D41 -0.08475 D42 -0.08105 D43 -0.07688 D44 0.06168 D45 0.06627 D46 0.02976 D47 0.10970 D48 0.17134 D49 0.13002 D50 0.12620 D51 0.18784 D52 0.14652 D53 0.08283 D54 0.14447 D55 0.10315 D56 0.10929 D57 0.06796 D58 0.11811 D59 -0.00370 D60 -0.05901 D61 -0.04887 D62 -0.04510 D63 0.03473 D64 -0.01154 D65 0.00069 D66 0.08052 D67 0.03425 D68 0.00620 D69 0.08602 D70 0.03976 D71 -0.14989 D72 -0.12592 D73 -0.15858 D74 0.04662 D75 0.00723 D76 0.05116 D77 0.14777 D78 0.10017 D79 0.08791 D80 -0.08154 D81 -0.08582 D82 -0.07494 D83 -0.12123 D84 -0.11035 D85 -0.10303 D86 0.22479 D87 0.21249 D88 0.20198 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.53794 0.44701 0.37511 -0.32223 0.09231 DIIS coeff's: -0.13012 Cosine: 0.922 > 0.500 Length: 0.887 GDIIS step was calculated using 6 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.05087161 RMS(Int)= 0.00112043 Iteration 2 RMS(Cart)= 0.00225740 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86973 -0.00026 0.00062 -0.00021 0.00041 2.87014 R2 2.07008 -0.00003 -0.00012 -0.00004 -0.00016 2.06991 R3 2.06578 0.00002 0.00012 -0.00002 0.00009 2.06587 R4 2.06757 -0.00003 -0.00005 -0.00006 -0.00010 2.06747 R5 2.32687 0.00079 -0.00028 0.00057 0.00029 2.32715 R6 2.57984 0.00020 0.00007 0.00071 0.00078 2.58062 R7 2.76752 0.00018 0.00034 0.00032 0.00067 2.76819 R8 1.91300 -0.00001 0.00018 0.00004 0.00022 1.91322 R9 2.91981 0.00011 -0.00036 0.00150 0.00114 2.92095 R10 2.89474 0.00024 0.00030 0.00068 0.00098 2.89572 R11 2.06966 0.00004 -0.00004 -0.00015 -0.00019 2.06947 R12 2.91846 -0.00022 -0.00013 -0.00077 -0.00090 2.91756 R13 2.64889 -0.00020 -0.00025 0.00015 -0.00010 2.64879 R14 2.08449 0.00003 0.00027 -0.00008 0.00020 2.08468 R15 2.92162 -0.00004 0.00003 -0.00013 -0.00010 2.92152 R16 2.68393 -0.00017 0.00018 -0.00032 -0.00014 2.68379 R17 2.08107 0.00006 -0.00012 -0.00006 -0.00018 2.08089 R18 2.69530 0.00016 -0.00033 0.00037 0.00004 2.69533 R19 2.89463 -0.00001 0.00039 -0.00126 -0.00087 2.89376 R20 2.07235 -0.00004 -0.00004 0.00025 0.00021 2.07256 R21 2.67637 0.00045 -0.00026 0.00111 0.00085 2.67722 R22 2.63829 0.00044 0.00003 0.00062 0.00065 2.63894 R23 2.08662 -0.00027 -0.00065 0.00020 -0.00045 2.08617 R24 1.83684 0.00005 -0.00010 0.00041 0.00031 1.83716 R25 2.73103 -0.00030 0.00102 -0.00047 0.00055 2.73158 R26 2.06372 0.00000 -0.00015 0.00044 0.00029 2.06401 R27 2.06884 0.00007 -0.00010 -0.00056 -0.00066 2.06818 R28 3.01044 -0.00014 0.00022 -0.00540 -0.00518 3.00526 R29 2.78380 -0.00041 0.00061 -0.00108 -0.00047 2.78333 R30 3.06568 0.00005 0.00103 0.00266 0.00369 3.06937 R31 3.07562 0.00033 -0.00067 0.00371 0.00303 3.07865 R32 1.83767 -0.00057 0.00147 -0.00169 -0.00022 1.83745 R33 1.83818 -0.00060 0.00092 -0.00107 -0.00015 1.83803 R34 1.83146 -0.00003 -0.00007 0.00012 0.00004 1.83150 R35 1.85154 0.00029 0.00008 0.00033 0.00041 1.85195 A1 1.90017 -0.00007 -0.00020 -0.00090 -0.00110 1.89907 A2 1.89862 -0.00000 -0.00017 0.00076 0.00059 1.89921 A3 1.98042 -0.00001 0.00065 -0.00116 -0.00050 1.97992 A4 1.87554 0.00001 -0.00042 0.00069 0.00027 1.87581 A5 1.89985 0.00006 0.00024 0.00016 0.00040 1.90025 A6 1.90645 0.00001 -0.00017 0.00054 0.00037 1.90682 A7 2.11748 -0.00022 -0.00055 -0.00012 -0.00068 2.11680 A8 2.02375 0.00011 0.00008 -0.00051 -0.00043 2.02332 A9 2.14196 0.00011 0.00048 0.00063 0.00111 2.14306 A10 2.11535 0.00012 0.00123 -0.00007 0.00116 2.11651 A11 2.03426 0.00004 -0.00037 0.00141 0.00104 2.03529 A12 2.01111 -0.00014 -0.00079 -0.00077 -0.00157 2.00954 A13 1.98658 -0.00009 0.00041 -0.00057 -0.00016 1.98642 A14 1.90329 0.00007 -0.00147 0.00141 -0.00006 1.90324 A15 1.90975 0.00003 0.00070 -0.00036 0.00034 1.91009 A16 1.87126 -0.00004 -0.00133 0.00019 -0.00115 1.87011 A17 1.90080 0.00006 0.00093 -0.00055 0.00039 1.90119 A18 1.88969 -0.00004 0.00075 -0.00009 0.00066 1.89034 A19 1.88302 0.00005 0.00010 0.00016 0.00026 1.88328 A20 2.00692 0.00004 0.00102 0.00023 0.00124 2.00816 A21 1.88172 -0.00003 -0.00095 0.00059 -0.00035 1.88136 A22 1.93998 -0.00014 -0.00119 0.00097 -0.00022 1.93976 A23 1.87730 0.00002 0.00001 -0.00176 -0.00176 1.87555 A24 1.87013 0.00005 0.00096 -0.00035 0.00061 1.87074 A25 1.93982 0.00013 0.00076 -0.00018 0.00057 1.94039 A26 1.86139 -0.00005 -0.00035 0.00024 -0.00011 1.86128 A27 1.88404 -0.00009 0.00004 -0.00124 -0.00120 1.88283 A28 1.93096 -0.00007 -0.00077 0.00140 0.00064 1.93160 A29 1.91537 0.00001 0.00010 0.00013 0.00023 1.91560 A30 1.93126 0.00006 0.00024 -0.00042 -0.00018 1.93108 A31 1.94499 0.00007 -0.00027 0.00135 0.00108 1.94607 A32 1.98259 -0.00016 0.00194 -0.00126 0.00068 1.98327 A33 1.89472 -0.00005 -0.00122 0.00181 0.00059 1.89531 A34 1.95951 -0.00001 -0.00039 -0.00261 -0.00301 1.95650 A35 1.81312 0.00002 0.00042 0.00138 0.00179 1.81491 A36 1.85748 0.00014 -0.00070 -0.00031 -0.00101 1.85647 A37 2.02114 -0.00012 -0.00068 0.00068 -0.00000 2.02113 A38 1.93352 -0.00008 0.00039 0.00080 0.00118 1.93470 A39 1.90400 -0.00002 0.00049 0.00203 0.00252 1.90652 A40 1.91329 -0.00000 -0.00036 -0.00160 -0.00197 1.91132 A41 1.88371 0.00004 0.00018 -0.00142 -0.00125 1.88246 A42 1.90979 0.00007 -0.00009 0.00003 -0.00007 1.90972 A43 1.91934 -0.00001 -0.00059 0.00019 -0.00040 1.91894 A44 1.85988 0.00026 -0.00121 0.00098 -0.00023 1.85964 A45 1.88479 -0.00050 0.00110 -0.00044 0.00066 1.88545 A46 1.96616 -0.00017 0.00044 -0.00010 0.00033 1.96650 A47 1.91995 0.00035 -0.00092 0.00497 0.00406 1.92401 A48 1.92502 0.00043 0.00164 -0.00115 0.00047 1.92549 A49 1.87558 -0.00004 -0.00253 -0.00380 -0.00633 1.86926 A50 1.89038 -0.00005 0.00012 0.00036 0.00047 1.89084 A51 2.15703 -0.00017 0.00258 0.00434 0.00692 2.16394 A52 1.98790 0.00012 0.00013 -0.00117 -0.00104 1.98686 A53 1.77286 -0.00058 0.00192 0.00237 0.00429 1.77716 A54 1.86290 0.00035 -0.00052 0.00302 0.00251 1.86540 A55 2.06811 0.00004 -0.00077 0.00121 0.00043 2.06855 A56 1.99491 -0.00019 -0.00057 0.00108 0.00051 1.99541 A57 1.74610 0.00028 -0.00000 -0.00664 -0.00665 1.73946 A58 1.93526 -0.00008 -0.00086 -0.00231 -0.00317 1.93209 A59 1.91019 0.00012 -0.00056 0.00145 0.00089 1.91108 A60 1.89620 -0.00009 -0.00037 -0.00007 -0.00044 1.89575 A61 1.89366 -0.00041 -0.00036 0.00035 -0.00001 1.89365 D1 1.19138 -0.00001 -0.00529 0.00325 -0.00205 1.18933 D2 -1.95040 -0.00001 -0.00610 0.00304 -0.00306 -1.95346 D3 -0.84751 0.00001 -0.00459 0.00250 -0.00209 -0.84960 D4 2.29390 0.00001 -0.00540 0.00229 -0.00310 2.29080 D5 -2.97332 0.00001 -0.00469 0.00204 -0.00266 -2.97598 D6 0.16809 0.00001 -0.00550 0.00183 -0.00367 0.16442 D7 2.87640 -0.00004 0.00019 -0.00190 -0.00171 2.87470 D8 0.27085 -0.00003 0.00035 -0.00286 -0.00250 0.26835 D9 -0.26537 -0.00004 -0.00062 -0.00212 -0.00274 -0.26811 D10 -2.87092 -0.00002 -0.00046 -0.00307 -0.00354 -2.87446 D11 1.42321 0.00001 -0.00331 0.00238 -0.00093 1.42228 D12 -2.77166 -0.00005 -0.00577 0.00325 -0.00253 -2.77419 D13 -0.70767 -0.00003 -0.00532 0.00375 -0.00157 -0.70924 D14 -2.24780 0.00005 -0.00336 0.00395 0.00059 -2.24721 D15 -0.15948 -0.00001 -0.00582 0.00481 -0.00101 -0.16049 D16 1.90450 0.00001 -0.00537 0.00532 -0.00005 1.90445 D17 -3.12974 0.00004 -0.00237 0.00187 -0.00050 -3.13024 D18 -0.95392 -0.00007 -0.00313 0.00343 0.00030 -0.95362 D19 1.13067 0.00001 -0.00194 0.00355 0.00160 1.13227 D20 1.04708 0.00003 0.00015 0.00032 0.00047 1.04754 D21 -3.06029 -0.00008 -0.00061 0.00188 0.00126 -3.05902 D22 -0.97570 -0.00000 0.00058 0.00199 0.00257 -0.97313 D23 -0.99392 0.00007 -0.00049 0.00061 0.00011 -0.99381 D24 1.18190 -0.00004 -0.00126 0.00217 0.00091 1.18281 D25 -3.01670 0.00003 -0.00007 0.00228 0.00222 -3.01449 D26 3.04981 0.00004 -0.00069 0.00179 0.00110 3.05091 D27 0.97862 0.00004 -0.00144 0.00178 0.00034 0.97897 D28 -1.12399 0.00007 -0.00079 0.00128 0.00049 -1.12350 D29 -1.07501 -0.00005 -0.00190 0.00206 0.00016 -1.07485 D30 3.13699 -0.00005 -0.00265 0.00206 -0.00059 3.13639 D31 1.03438 -0.00002 -0.00201 0.00155 -0.00045 1.03392 D32 0.97328 -0.00002 -0.00112 0.00147 0.00034 0.97362 D33 -1.09791 -0.00002 -0.00187 0.00147 -0.00041 -1.09832 D34 3.08266 0.00001 -0.00123 0.00096 -0.00027 3.08239 D35 -0.96803 0.00003 0.00037 -0.00061 -0.00024 -0.96827 D36 1.13802 -0.00000 -0.00035 0.00115 0.00080 1.13882 D37 -3.06934 -0.00000 -0.00024 0.00014 -0.00009 -3.06943 D38 3.09979 0.00003 -0.00017 -0.00168 -0.00185 3.09793 D39 -1.07735 -0.00000 -0.00089 0.00008 -0.00081 -1.07816 D40 0.99849 -0.00000 -0.00078 -0.00093 -0.00171 0.99677 D41 1.05763 0.00004 -0.00068 -0.00074 -0.00142 1.05621 D42 -3.11950 0.00000 -0.00140 0.00102 -0.00038 -3.11988 D43 -1.04367 0.00000 -0.00129 0.00001 -0.00128 -1.04495 D44 -0.25600 -0.00000 0.01240 -0.01379 -0.00138 -0.25738 D45 1.88965 -0.00001 0.01235 -0.01262 -0.00027 1.88938 D46 -2.34700 -0.00003 0.01228 -0.01443 -0.00214 -2.34914 D47 0.87736 -0.00005 -0.00103 -0.00057 -0.00160 0.87577 D48 -1.35687 0.00003 -0.00188 0.00293 0.00104 -1.35583 D49 2.86381 -0.00001 -0.00137 0.00287 0.00149 2.86530 D50 -1.18715 -0.00003 -0.00058 -0.00166 -0.00224 -1.18939 D51 2.86180 0.00005 -0.00143 0.00184 0.00040 2.86220 D52 0.79929 0.00001 -0.00092 0.00178 0.00085 0.80014 D53 2.96003 -0.00007 -0.00044 -0.00215 -0.00258 2.95745 D54 0.72580 0.00001 -0.00129 0.00135 0.00006 0.72586 D55 -1.33671 -0.00003 -0.00078 0.00129 0.00051 -1.33620 D56 3.00968 -0.00007 -0.00492 0.01124 0.00632 3.01600 D57 -1.16180 0.00002 -0.00466 0.01198 0.00732 -1.15448 D58 0.96489 0.00003 -0.00489 0.01280 0.00791 0.97280 D59 -0.91679 0.00009 0.00034 0.00296 0.00331 -0.91348 D60 1.32978 -0.00007 0.00244 0.00020 0.00264 1.33242 D61 -2.95357 0.00010 0.00167 -0.00058 0.00109 -2.95249 D62 -2.99331 0.00011 0.01373 -0.00458 0.00916 -2.98414 D63 1.15965 0.00004 0.01065 -0.00275 0.00789 1.16754 D64 -0.95126 -0.00003 0.01084 -0.00665 0.00419 -0.94706 D65 1.06316 0.00016 0.01279 -0.00311 0.00969 1.07285 D66 -1.06707 0.00008 0.00970 -0.00128 0.00842 -1.05865 D67 3.10521 0.00001 0.00990 -0.00518 0.00472 3.10993 D68 -0.90943 0.00005 0.01289 -0.00328 0.00962 -0.89981 D69 -3.03966 -0.00003 0.00981 -0.00145 0.00834 -3.03131 D70 1.13262 -0.00010 0.01000 -0.00535 0.00465 1.13726 D71 1.03330 -0.00001 0.00188 -0.00384 -0.00197 1.03133 D72 3.11673 -0.00005 0.00281 -0.00178 0.00103 3.11776 D73 -1.07816 -0.00000 0.00214 -0.00237 -0.00023 -1.07839 D74 3.09027 0.00004 0.00471 0.00687 0.01158 3.10185 D75 0.98821 0.00011 0.00386 0.00557 0.00943 0.99765 D76 -1.09403 0.00002 0.00421 0.00628 0.01049 -1.08354 D77 -2.29532 0.00034 0.04487 0.03000 0.07487 -2.22045 D78 -0.13995 0.00007 0.04717 0.02886 0.07602 -0.06393 D79 1.91730 0.00022 0.04672 0.02643 0.07315 1.99045 D80 -3.11850 -0.00007 -0.00973 0.02603 0.01630 -3.10220 D81 0.92078 0.00023 -0.01024 0.02350 0.01326 0.93404 D82 -0.90013 0.00004 -0.01079 0.02897 0.01818 -0.88195 D83 -2.98194 -0.00018 0.00475 0.01700 0.02176 -2.96018 D84 1.10959 0.00011 0.00351 0.01583 0.01934 1.12894 D85 -1.06974 0.00011 0.00472 0.01894 0.02364 -1.04610 D86 -1.79867 -0.00025 -0.00803 0.02912 0.02109 -1.77759 D87 0.41554 0.00004 -0.00867 0.03074 0.02206 0.43760 D88 2.64437 0.00018 -0.00996 0.02816 0.01820 2.66258 Item Value Threshold Converged? Maximum Force 0.000792 0.002500 YES RMS Force 0.000163 0.001667 YES Maximum Displacement 0.259911 0.010000 NO RMS Displacement 0.052123 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518814 0.000000 3 O 2.401213 1.231476 0.000000 4 N 2.446511 1.365605 2.280972 0.000000 5 C 3.810131 2.467239 2.817696 1.464863 0.000000 6 C 4.692878 3.271247 3.270730 2.522581 1.545699 7 C 6.080048 4.609138 4.448150 3.835787 2.498019 8 C 6.705164 5.349103 5.464674 4.286289 2.912399 9 O 6.059807 4.842684 5.163689 3.693914 2.429110 10 C 4.793429 3.710138 4.282214 2.441109 1.532347 11 O 4.685167 3.912568 4.652090 2.778844 2.389183 12 C 7.391131 6.147929 6.414846 4.966818 3.831583 13 O 8.354096 7.194455 7.561035 5.930837 4.821027 14 P 8.730556 7.776350 8.352890 6.431375 5.588829 15 O 9.972649 9.045007 9.625059 7.697212 6.820149 16 O 7.432079 6.644131 7.385986 5.278579 4.688821 17 O 9.032708 8.141144 8.736818 6.831727 6.158488 18 O 6.198559 4.692186 4.262551 4.203910 2.867725 19 O 4.554577 3.152721 2.739388 2.982635 2.487814 20 H 1.095351 2.139936 2.770837 3.103328 4.318518 21 H 1.093210 2.138457 2.654215 3.216937 4.539503 22 H 1.094055 2.196766 3.305344 2.567457 4.019763 23 H 2.543076 2.031899 3.143121 1.012434 2.104966 24 H 4.030040 2.653597 2.680938 2.100694 1.095116 25 H 4.957301 3.715516 3.952835 2.797488 2.156003 26 H 6.813893 5.353238 5.102554 4.654944 3.448567 27 H 7.604123 6.217983 6.223204 5.226757 3.796509 28 H 5.028378 4.080865 4.784571 2.722832 2.167201 29 H 5.558139 4.855990 5.616684 3.673899 3.225028 30 H 6.819352 5.695968 6.108305 4.472095 3.595857 31 H 8.071057 6.772405 6.902531 5.692972 4.547285 32 H 7.714873 7.090071 7.936245 5.737955 5.355753 33 H 9.998889 9.089618 9.652269 7.786679 7.068431 34 H 7.156764 5.654301 5.192877 5.144425 3.766852 35 H 3.935577 2.516494 1.850535 2.702002 2.431361 6 7 8 9 10 6 C 0.000000 7 C 1.543907 0.000000 8 C 2.549162 1.546002 0.000000 9 O 2.878394 2.457828 1.426310 0.000000 10 C 2.476704 2.874721 2.408434 1.416726 0.000000 11 O 3.715952 4.147983 3.592825 2.273889 1.396469 12 C 3.250274 2.575483 1.531312 2.454112 3.105600 13 O 4.549705 3.806913 2.409244 2.868299 3.728487 14 P 5.529171 5.116540 3.750877 3.795695 4.288352 15 O 6.863039 6.303967 4.833337 4.778400 5.431936 16 O 4.981731 4.967475 3.731454 3.278491 3.287255 17 O 5.824889 5.608034 4.532800 4.844521 5.073590 18 O 2.378369 1.420200 2.440764 2.969784 3.490374 19 O 1.401681 2.430904 3.788705 4.209819 3.765140 20 H 5.372521 6.634515 7.217641 6.446048 5.252268 21 H 5.151455 6.598264 7.384476 6.891471 5.647400 22 H 4.970205 6.379534 6.802402 6.069686 4.702710 23 H 3.287553 4.507796 4.658916 3.851470 2.460329 24 H 2.164888 2.685990 3.194377 2.636871 2.145151 25 H 1.103167 2.150053 2.759298 3.169447 2.639502 26 H 2.154079 1.101162 2.180264 3.390809 3.836287 27 H 3.471594 2.162002 1.096752 1.998349 3.279168 28 H 2.691976 3.244264 2.692751 2.065385 1.103954 29 H 4.387732 4.626498 3.759704 2.401421 1.915384 30 H 3.048010 2.918392 2.197103 2.766128 2.894815 31 H 3.637613 2.785797 2.168446 3.391003 4.070792 32 H 5.708861 5.843848 4.675201 4.173026 3.987236 33 H 6.663751 6.325711 5.230545 5.637123 5.984198 34 H 3.231774 1.958367 2.653079 3.362397 4.171016 35 H 1.948534 2.987643 4.294593 4.463475 3.907942 11 12 13 14 15 11 O 0.000000 12 C 4.308403 0.000000 13 O 4.611819 1.445490 0.000000 14 P 4.893191 2.681128 1.590313 0.000000 15 O 5.814338 3.929393 2.567453 1.472875 0.000000 16 O 3.645086 3.026049 2.495149 1.624239 2.663065 17 O 5.854696 3.120279 2.586080 1.629149 2.607791 18 O 4.478381 3.794666 4.815051 6.190084 7.234066 19 O 4.861561 4.470307 5.840770 6.858452 8.212772 20 H 4.915865 8.047210 8.935399 9.334819 10.498678 21 H 5.688966 8.010507 9.072924 9.479626 10.779943 22 H 4.479453 7.318507 8.178036 8.357451 9.574917 23 H 2.409439 5.192634 5.973979 6.235102 7.442275 24 H 2.651533 4.419898 5.325815 6.232632 7.348832 25 H 3.938290 2.902729 4.233276 5.015402 6.435172 26 H 5.168927 2.697910 4.013634 5.377620 6.575767 27 H 4.263565 2.119987 2.536097 4.035233 4.852131 28 H 2.054438 2.806040 3.433014 3.717765 4.995774 29 H 0.972182 4.275466 4.271396 4.336495 5.098006 30 H 4.107814 1.092229 2.092619 2.730703 4.164599 31 H 5.338120 1.094435 2.053679 3.318556 4.458146 32 H 4.165676 3.901585 3.361076 2.167970 2.937777 33 H 6.758094 3.785051 3.092624 2.158212 2.639916 34 H 5.129018 3.958906 4.830693 6.317047 7.234455 35 H 4.785111 5.169902 6.467578 7.462048 8.780554 16 17 18 19 20 16 O 0.000000 17 O 2.486089 0.000000 18 O 6.000800 6.880723 0.000000 19 O 6.336674 7.009497 2.812626 0.000000 20 H 8.005404 9.782241 6.554754 5.256669 0.000000 21 H 8.232963 9.644246 6.731762 4.743163 1.764685 22 H 6.960044 8.603656 6.682230 5.056929 1.781056 23 H 4.904207 6.659896 4.964875 3.925883 3.138115 24 H 5.409034 6.975031 2.474053 2.813072 4.293141 25 H 4.472045 5.054230 3.320867 2.023717 5.777316 26 H 5.474198 5.631590 2.081385 2.649440 7.449681 27 H 4.309298 4.990851 2.582195 4.573733 8.029996 28 H 2.606005 4.245702 4.190059 3.989452 5.649791 29 H 3.062536 5.436147 5.045260 5.635200 5.784466 30 H 2.675849 2.793730 4.261326 4.257977 7.564750 31 H 3.965394 3.421843 4.002192 4.631551 8.773672 32 H 0.972334 2.639511 6.902496 7.020739 8.302315 33 H 3.311663 0.972642 7.579328 7.818034 10.751555 34 H 6.348907 7.070911 0.969187 3.655400 7.480184 35 H 6.801956 7.735374 2.980811 0.980010 4.518120 21 22 23 24 25 21 H 0.000000 22 H 1.783484 0.000000 23 H 3.444938 2.253516 0.000000 24 H 4.787127 4.436338 2.762505 0.000000 25 H 5.364419 5.033980 3.352278 3.056806 0.000000 26 H 7.207329 7.123627 5.357490 3.711931 2.448635 27 H 8.304218 7.754809 5.608751 3.831435 3.797951 28 H 5.802145 4.757849 2.573709 3.060055 2.378075 29 H 6.566081 5.242643 3.205792 3.516423 4.480034 30 H 7.397825 6.642561 4.608534 4.408149 2.380682 31 H 8.591570 8.065750 6.032348 5.094210 3.269420 32 H 8.502280 7.119302 5.230412 6.131054 5.109497 33 H 10.597774 9.572412 7.630478 7.852630 5.903599 34 H 7.693497 7.636130 5.864355 3.348772 4.064718 35 H 4.127053 4.597899 3.710794 2.485542 2.739635 26 27 28 29 30 26 H 0.000000 27 H 2.607138 0.000000 28 H 3.995754 3.682231 0.000000 29 H 5.597306 4.322982 2.289610 0.000000 30 H 3.074120 3.056979 2.248190 4.122766 0.000000 31 H 2.460298 2.485506 3.777998 5.356664 1.772824 32 H 6.331494 5.280733 3.208176 3.536238 3.409497 33 H 6.250510 5.550359 5.196428 6.295144 3.617487 34 H 2.307590 2.391746 4.851038 5.579166 4.628667 35 H 3.411522 5.030857 4.309671 5.652540 4.975715 31 32 33 34 35 31 H 0.000000 32 H 4.778579 0.000000 33 H 3.892964 3.392617 0.000000 34 H 4.017949 7.291226 7.678413 0.000000 35 H 5.441935 7.471088 8.579415 3.882187 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.814311 -2.307983 0.507490 2 6 0 -4.035519 -1.022967 0.286101 3 8 0 -4.609897 0.058577 0.156164 4 7 0 -2.676351 -1.148332 0.243375 5 6 0 -1.830063 -0.075390 -0.284277 6 6 0 -1.548158 1.054275 0.732369 7 6 0 -0.665737 2.111583 0.034456 8 6 0 0.622319 1.475178 -0.536529 9 8 0 0.331414 0.319374 -1.320015 10 6 0 -0.475421 -0.662730 -0.694234 11 8 0 -0.680444 -1.696093 -1.610887 12 6 0 1.692198 1.198283 0.523474 13 8 0 2.907043 0.811211 -0.157531 14 15 0 3.723278 -0.514892 0.165434 15 8 0 4.956096 -0.662898 -0.626787 16 8 0 2.573624 -1.654360 0.031048 17 8 0 3.953658 -0.547685 1.777879 18 8 0 -1.451190 2.673886 -1.006624 19 8 0 -2.688015 1.641308 1.298784 20 1 0 -5.369957 -2.546006 -0.405963 21 1 0 -5.545652 -2.144387 1.303407 22 1 0 -4.181187 -3.161024 0.769086 23 1 0 -2.310878 -2.084415 0.120092 24 1 0 -2.301128 0.356418 -1.173613 25 1 0 -0.957983 0.624158 1.559213 26 1 0 -0.403191 2.878238 0.780021 27 1 0 1.070368 2.174848 -1.252474 28 1 0 0.044341 -1.049712 0.199526 29 1 0 0.200564 -2.014295 -1.871099 30 1 0 1.391685 0.423912 1.232702 31 1 0 1.914632 2.111347 1.084388 32 1 0 2.896583 -2.509288 0.363055 33 1 0 4.862551 -0.267680 1.981700 34 1 0 -0.966873 3.420200 -1.391041 35 1 0 -3.468742 1.381342 0.766523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6512730 0.1766986 0.1578532 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1835.2406695887 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65602096 A.U. after 12 cycles Convg = 0.5502D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001710409 RMS 0.000210586 Step number 67 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.92D-01 RLast= 1.47D-01 DXMaxT set to 8.84D-02 Eigenvalues --- -0.00062 0.00000 0.00000 0.00138 0.00308 Eigenvalues --- 0.00428 0.00432 0.00765 0.00921 0.01055 Eigenvalues --- 0.01245 0.01443 0.01520 0.01610 0.02475 Eigenvalues --- 0.02996 0.03167 0.04075 0.04429 0.04468 Eigenvalues --- 0.04804 0.04993 0.05259 0.05393 0.05847 Eigenvalues --- 0.05895 0.06176 0.06455 0.06569 0.06903 Eigenvalues --- 0.07122 0.07340 0.07389 0.07884 0.08939 Eigenvalues --- 0.10053 0.10702 0.11006 0.12477 0.13323 Eigenvalues --- 0.13376 0.14474 0.14575 0.14868 0.15227 Eigenvalues --- 0.15755 0.15964 0.16053 0.16187 0.16282 Eigenvalues --- 0.16532 0.16740 0.17560 0.17861 0.19080 Eigenvalues --- 0.19730 0.20400 0.20807 0.21484 0.23554 Eigenvalues --- 0.24250 0.24883 0.25223 0.25572 0.26290 Eigenvalues --- 0.26726 0.27497 0.28455 0.29294 0.31591 Eigenvalues --- 0.34189 0.34275 0.34282 0.34358 0.34387 Eigenvalues --- 0.34464 0.34653 0.34688 0.34719 0.35132 Eigenvalues --- 0.38286 0.40151 0.40190 0.41115 0.42438 Eigenvalues --- 0.42940 0.44912 0.50375 0.50986 0.51497 Eigenvalues --- 0.53223 0.60442 0.62312 0.62891 0.71876 Eigenvalues --- 0.76971 0.90868 0.96374 1.003231000.00000 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 Eigenvalue 1 out of range, new value = 0.000618 Eigenvector: 1 R1 -0.00056 R2 -0.00116 R3 0.00124 R4 0.00106 R5 -0.00226 R6 -0.00116 R7 -0.01660 R8 -0.00093 R9 -0.00170 R10 -0.01258 R11 -0.00134 R12 0.00325 R13 0.00671 R14 -0.00155 R15 0.01346 R16 -0.00280 R17 -0.00285 R18 0.00429 R19 -0.01305 R20 0.00330 R21 0.01141 R22 -0.01213 R23 -0.00287 R24 0.00017 R25 -0.00647 R26 0.00512 R27 -0.00204 R28 0.06502 R29 0.00211 R30 -0.04297 R31 -0.02923 R32 0.01000 R33 0.00762 R34 0.00016 R35 -0.00207 A1 0.02012 A2 -0.00703 A3 -0.00430 A4 0.00217 A5 -0.00328 A6 -0.00721 A7 0.01096 A8 -0.00042 A9 -0.01055 A10 -0.02293 A11 -0.01113 A12 0.00198 A13 -0.00741 A14 0.02131 A15 0.01504 A16 -0.03811 A17 -0.01258 A18 0.02249 A19 -0.00012 A20 -0.00395 A21 -0.01100 A22 0.01216 A23 0.00875 A24 -0.00564 A25 0.03634 A26 0.00584 A27 0.00464 A28 -0.01499 A29 -0.01732 A30 -0.01318 A31 0.00526 A32 0.03009 A33 -0.02045 A34 0.00195 A35 0.01450 A36 -0.03638 A37 -0.03569 A38 -0.02887 A39 0.00952 A40 -0.01664 A41 0.02121 A42 0.01371 A43 0.00169 A44 -0.03261 A45 0.00272 A46 0.02077 A47 -0.01296 A48 0.03511 A49 -0.03735 A50 -0.01114 A51 -0.00118 A52 0.00938 A53 0.02782 A54 -0.01701 A55 -0.00561 A56 0.01296 A57 -0.03200 A58 -0.00723 A59 0.00593 A60 0.00723 A61 0.03262 D1 0.01017 D2 0.00109 D3 0.00033 D4 -0.00875 D5 0.01752 D6 0.00844 D7 0.05965 D8 0.12372 D9 0.05044 D10 0.11451 D11 0.02456 D12 -0.01367 D13 0.03481 D14 -0.04224 D15 -0.08047 D16 -0.03199 D17 0.02414 D18 0.03721 D19 0.01962 D20 0.02847 D21 0.04154 D22 0.02395 D23 0.02916 D24 0.04223 D25 0.02464 D26 -0.12287 D27 -0.13741 D28 -0.13515 D29 -0.14272 D30 -0.15726 D31 -0.15500 D32 -0.16610 D33 -0.18064 D34 -0.17838 D35 0.07565 D36 0.08206 D37 0.07213 D38 0.07232 D39 0.07874 D40 0.06881 D41 0.06723 D42 0.07365 D43 0.06372 D44 -0.08447 D45 -0.07783 D46 -0.06401 D47 -0.09710 D48 -0.12956 D49 -0.08866 D50 -0.11791 D51 -0.15037 D52 -0.10947 D53 -0.07966 D54 -0.11212 D55 -0.07122 D56 -0.06559 D57 -0.02648 D58 -0.06752 D59 0.01085 D60 0.05782 D61 0.02417 D62 0.06681 D63 0.00717 D64 0.01646 D65 0.03232 D66 -0.02732 D67 -0.01803 D68 0.03476 D69 -0.02488 D70 -0.01559 D71 0.12454 D72 0.13240 D73 0.15473 D74 -0.00567 D75 0.01104 D76 -0.01914 D77 0.23426 D78 0.28418 D79 0.26823 D80 0.13282 D81 0.11361 D82 0.14313 D83 0.25440 D84 0.22296 D85 0.23454 D86 -0.08438 D87 -0.07624 D88 -0.09829 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.15097 0.49541 0.24778 0.38612 -0.24938 DIIS coeff's: -0.47259 -0.01578 0.45537 0.02413 -0.02204 Cosine: 0.808 > 0.500 Length: 1.032 GDIIS step was calculated using 10 of the last 24 vectors. Maximum step size ( 0.088) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.03072171 RMS(Int)= 0.00044109 Iteration 2 RMS(Cart)= 0.00068481 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87014 -0.00031 -0.00126 -0.00008 -0.00133 2.86881 R2 2.06991 0.00002 0.00014 -0.00006 0.00008 2.06999 R3 2.06587 -0.00003 -0.00005 0.00002 -0.00002 2.06585 R4 2.06747 0.00000 0.00014 -0.00016 -0.00001 2.06745 R5 2.32715 0.00042 0.00028 0.00054 0.00081 2.32797 R6 2.58062 -0.00033 -0.00068 0.00007 -0.00060 2.58002 R7 2.76819 -0.00019 -0.00025 0.00048 0.00023 2.76842 R8 1.91322 -0.00012 -0.00015 0.00002 -0.00012 1.91310 R9 2.92095 -0.00025 -0.00047 0.00035 -0.00012 2.92082 R10 2.89572 -0.00016 -0.00025 0.00011 -0.00014 2.89557 R11 2.06947 0.00010 0.00010 0.00016 0.00026 2.06973 R12 2.91756 -0.00004 0.00054 -0.00042 0.00012 2.91768 R13 2.64879 -0.00025 0.00033 -0.00061 -0.00028 2.64851 R14 2.08468 -0.00002 -0.00001 0.00004 0.00004 2.08472 R15 2.92152 0.00003 0.00023 0.00006 0.00029 2.92181 R16 2.68379 -0.00008 -0.00015 -0.00013 -0.00027 2.68351 R17 2.08089 0.00015 0.00019 0.00003 0.00022 2.08111 R18 2.69533 -0.00022 -0.00014 0.00011 -0.00003 2.69531 R19 2.89376 0.00062 0.00070 0.00012 0.00082 2.89458 R20 2.07256 -0.00012 -0.00022 -0.00005 -0.00027 2.07229 R21 2.67722 0.00014 -0.00049 0.00036 -0.00013 2.67709 R22 2.63894 -0.00025 0.00009 0.00023 0.00032 2.63927 R23 2.08617 -0.00035 -0.00015 -0.00026 -0.00041 2.08576 R24 1.83716 -0.00003 -0.00015 0.00015 -0.00000 1.83716 R25 2.73158 0.00007 -0.00101 0.00020 -0.00081 2.73076 R26 2.06401 -0.00009 -0.00022 0.00010 -0.00012 2.06389 R27 2.06818 0.00012 0.00048 -0.00006 0.00042 2.06860 R28 3.00526 0.00171 0.00326 0.00051 0.00377 3.00902 R29 2.78333 -0.00024 -0.00007 -0.00012 -0.00019 2.78314 R30 3.06937 -0.00068 -0.00225 0.00015 -0.00211 3.06726 R31 3.07865 -0.00037 -0.00198 0.00027 -0.00170 3.07694 R32 1.83745 -0.00033 -0.00077 -0.00008 -0.00085 1.83660 R33 1.83803 -0.00048 -0.00072 -0.00018 -0.00090 1.83713 R34 1.83150 -0.00003 -0.00007 -0.00001 -0.00007 1.83142 R35 1.85195 0.00009 0.00003 0.00040 0.00043 1.85238 A1 1.89907 0.00005 0.00090 -0.00056 0.00035 1.89942 A2 1.89921 -0.00008 -0.00050 0.00032 -0.00018 1.89903 A3 1.97992 0.00009 0.00048 -0.00011 0.00037 1.98029 A4 1.87581 -0.00002 -0.00025 -0.00006 -0.00030 1.87551 A5 1.90025 -0.00003 -0.00034 0.00025 -0.00009 1.90016 A6 1.90682 -0.00002 -0.00034 0.00015 -0.00018 1.90664 A7 2.11680 0.00007 0.00011 -0.00058 -0.00047 2.11633 A8 2.02332 0.00030 0.00035 0.00065 0.00100 2.02432 A9 2.14306 -0.00037 -0.00046 -0.00007 -0.00053 2.14253 A10 2.11651 -0.00034 0.00064 -0.00103 -0.00038 2.11613 A11 2.03529 0.00009 -0.00060 -0.00031 -0.00091 2.03438 A12 2.00954 0.00022 0.00070 -0.00178 -0.00106 2.00848 A13 1.98642 -0.00014 0.00002 0.00012 0.00014 1.98656 A14 1.90324 0.00009 -0.00074 0.00019 -0.00055 1.90269 A15 1.91009 0.00001 0.00033 0.00039 0.00072 1.91081 A16 1.87011 -0.00000 0.00063 -0.00148 -0.00084 1.86927 A17 1.90119 0.00005 0.00002 0.00031 0.00033 1.90152 A18 1.89034 0.00000 -0.00028 0.00045 0.00017 1.89052 A19 1.88328 -0.00009 0.00015 -0.00039 -0.00024 1.88304 A20 2.00816 -0.00017 -0.00023 0.00038 0.00015 2.00831 A21 1.88136 0.00007 -0.00021 -0.00003 -0.00024 1.88112 A22 1.93976 0.00010 -0.00082 -0.00050 -0.00132 1.93844 A23 1.87555 0.00012 0.00101 -0.00002 0.00099 1.87653 A24 1.87074 -0.00002 0.00021 0.00057 0.00079 1.87152 A25 1.94039 0.00012 0.00034 0.00027 0.00060 1.94099 A26 1.86128 -0.00011 -0.00014 0.00027 0.00013 1.86141 A27 1.88283 0.00006 0.00056 -0.00078 -0.00022 1.88261 A28 1.93160 -0.00007 -0.00080 -0.00022 -0.00103 1.93057 A29 1.91560 -0.00006 -0.00009 0.00008 -0.00000 1.91560 A30 1.93108 0.00007 0.00018 0.00038 0.00056 1.93163 A31 1.94607 -0.00020 -0.00082 0.00014 -0.00068 1.94538 A32 1.98327 0.00000 -0.00061 -0.00040 -0.00101 1.98226 A33 1.89531 -0.00008 -0.00077 -0.00036 -0.00113 1.89418 A34 1.95650 0.00034 0.00191 0.00050 0.00242 1.95892 A35 1.81491 -0.00006 -0.00063 0.00007 -0.00056 1.81435 A36 1.85647 -0.00001 0.00089 0.00005 0.00094 1.85741 A37 2.02113 0.00005 -0.00029 -0.00053 -0.00082 2.02031 A38 1.93470 -0.00008 -0.00024 -0.00073 -0.00096 1.93374 A39 1.90652 -0.00013 -0.00140 0.00052 -0.00088 1.90564 A40 1.91132 0.00013 0.00092 -0.00025 0.00068 1.91200 A41 1.88246 0.00009 0.00067 -0.00013 0.00054 1.88300 A42 1.90972 0.00004 0.00015 0.00056 0.00071 1.91043 A43 1.91894 -0.00005 -0.00011 0.00002 -0.00009 1.91885 A44 1.85964 -0.00036 -0.00006 0.00000 -0.00005 1.85959 A45 1.88545 0.00015 -0.00034 0.00007 -0.00026 1.88519 A46 1.96650 0.00026 0.00010 0.00104 0.00114 1.96764 A47 1.92401 -0.00045 -0.00271 -0.00042 -0.00312 1.92089 A48 1.92549 0.00003 -0.00010 0.00104 0.00094 1.92643 A49 1.86926 0.00001 0.00352 -0.00166 0.00186 1.87111 A50 1.89084 -0.00002 -0.00031 -0.00021 -0.00053 1.89032 A51 2.16394 0.00011 -0.00548 0.00107 -0.00441 2.15954 A52 1.98686 0.00000 0.00163 0.00015 0.00178 1.98864 A53 1.77716 0.00021 -0.00328 0.00032 -0.00296 1.77420 A54 1.86540 -0.00014 -0.00171 -0.00004 -0.00176 1.86365 A55 2.06855 -0.00020 -0.00053 -0.00020 -0.00073 2.06781 A56 1.99541 -0.00007 -0.00099 -0.00022 -0.00121 1.99421 A57 1.73946 0.00025 0.00484 0.00002 0.00486 1.74431 A58 1.93209 -0.00041 0.00177 -0.00132 0.00044 1.93253 A59 1.91108 0.00006 -0.00056 0.00010 -0.00046 1.91062 A60 1.89575 0.00002 -0.00004 -0.00002 -0.00005 1.89570 A61 1.89365 -0.00041 0.00003 -0.00089 -0.00086 1.89279 D1 1.18933 -0.00005 0.00107 0.00060 0.00167 1.19100 D2 -1.95346 0.00000 0.00115 0.00146 0.00260 -1.95086 D3 -0.84960 -0.00002 0.00114 0.00080 0.00194 -0.84766 D4 2.29080 0.00004 0.00122 0.00165 0.00287 2.29367 D5 -2.97598 0.00001 0.00160 0.00045 0.00205 -2.97393 D6 0.16442 0.00006 0.00168 0.00130 0.00299 0.16740 D7 2.87470 -0.00000 0.00233 -0.00493 -0.00260 2.87209 D8 0.26835 -0.00002 0.00055 0.00190 0.00245 0.27080 D9 -0.26811 0.00005 0.00241 -0.00407 -0.00165 -0.26977 D10 -2.87446 0.00003 0.00063 0.00276 0.00340 -2.87106 D11 1.42228 -0.00003 -0.00152 0.00045 -0.00106 1.42121 D12 -2.77419 -0.00007 -0.00122 -0.00121 -0.00243 -2.77662 D13 -0.70924 -0.00000 -0.00180 -0.00033 -0.00213 -0.71137 D14 -2.24721 -0.00005 -0.00013 -0.00587 -0.00601 -2.25322 D15 -0.16049 -0.00008 0.00016 -0.00754 -0.00737 -0.16787 D16 1.90445 -0.00002 -0.00042 -0.00665 -0.00707 1.89738 D17 -3.13024 0.00011 -0.00216 0.00156 -0.00059 -3.13083 D18 -0.95362 0.00005 -0.00329 0.00087 -0.00242 -0.95604 D19 1.13227 -0.00003 -0.00331 0.00181 -0.00150 1.13077 D20 1.04754 0.00008 -0.00168 0.00228 0.00060 1.04814 D21 -3.05902 0.00003 -0.00281 0.00158 -0.00123 -3.06025 D22 -0.97313 -0.00006 -0.00284 0.00253 -0.00031 -0.97344 D23 -0.99381 0.00005 -0.00170 0.00238 0.00068 -0.99313 D24 1.18281 -0.00000 -0.00283 0.00169 -0.00115 1.18166 D25 -3.01449 -0.00008 -0.00286 0.00263 -0.00023 -3.01471 D26 3.05091 -0.00001 0.00019 -0.00262 -0.00243 3.04848 D27 0.97897 0.00001 0.00039 -0.00234 -0.00196 0.97701 D28 -1.12350 0.00007 0.00082 -0.00254 -0.00172 -1.12522 D29 -1.07485 -0.00013 0.00016 -0.00328 -0.00311 -1.07796 D30 3.13639 -0.00011 0.00036 -0.00300 -0.00264 3.13375 D31 1.03392 -0.00005 0.00080 -0.00320 -0.00240 1.03152 D32 0.97362 -0.00007 0.00038 -0.00346 -0.00308 0.97054 D33 -1.09832 -0.00006 0.00058 -0.00319 -0.00261 -1.10093 D34 3.08239 0.00001 0.00101 -0.00338 -0.00237 3.08002 D35 -0.96827 -0.00008 0.00117 -0.00031 0.00087 -0.96740 D36 1.13882 -0.00016 0.00030 -0.00026 0.00005 1.13887 D37 -3.06943 -0.00011 0.00073 -0.00008 0.00065 -3.06878 D38 3.09793 0.00013 0.00193 -0.00016 0.00178 3.09971 D39 -1.07816 0.00004 0.00106 -0.00011 0.00095 -1.07721 D40 0.99677 0.00009 0.00148 0.00008 0.00156 0.99833 D41 1.05621 0.00002 0.00153 -0.00056 0.00097 1.05718 D42 -3.11988 -0.00006 0.00065 -0.00051 0.00015 -3.11973 D43 -1.04495 -0.00001 0.00108 -0.00033 0.00075 -1.04420 D44 -0.25738 0.00010 0.00861 0.00053 0.00913 -0.24825 D45 1.88938 -0.00006 0.00797 -0.00012 0.00785 1.89724 D46 -2.34914 0.00013 0.00886 -0.00008 0.00878 -2.34036 D47 0.87577 0.00003 0.00060 -0.00129 -0.00069 0.87508 D48 -1.35583 -0.00027 -0.00083 -0.00176 -0.00258 -1.35841 D49 2.86530 -0.00020 -0.00105 -0.00133 -0.00238 2.86292 D50 -1.18939 0.00014 0.00108 -0.00165 -0.00057 -1.18996 D51 2.86220 -0.00016 -0.00035 -0.00212 -0.00246 2.85974 D52 0.80014 -0.00009 -0.00057 -0.00169 -0.00226 0.79788 D53 2.95745 0.00014 0.00145 -0.00203 -0.00058 2.95687 D54 0.72586 -0.00016 0.00002 -0.00250 -0.00248 0.72338 D55 -1.33620 -0.00010 -0.00020 -0.00208 -0.00228 -1.33848 D56 3.01600 -0.00001 -0.00663 -0.00291 -0.00954 3.00646 D57 -1.15448 0.00002 -0.00677 -0.00255 -0.00932 -1.16380 D58 0.97280 -0.00005 -0.00731 -0.00234 -0.00964 0.96316 D59 -0.91348 -0.00005 -0.00216 0.00070 -0.00147 -0.91495 D60 1.33242 0.00007 -0.00209 0.00068 -0.00140 1.33102 D61 -2.95249 0.00018 -0.00051 0.00101 0.00050 -2.95199 D62 -2.98414 0.00020 -0.00437 -0.00244 -0.00682 -2.99096 D63 1.16754 -0.00011 -0.00408 -0.00448 -0.00857 1.15898 D64 -0.94706 0.00005 -0.00183 -0.00462 -0.00646 -0.95352 D65 1.07285 0.00018 -0.00438 -0.00273 -0.00711 1.06574 D66 -1.05865 -0.00013 -0.00409 -0.00476 -0.00886 -1.06751 D67 3.10993 0.00003 -0.00184 -0.00491 -0.00675 3.10318 D68 -0.89981 0.00009 -0.00509 -0.00309 -0.00817 -0.90799 D69 -3.03131 -0.00022 -0.00480 -0.00513 -0.00992 -3.04124 D70 1.13726 -0.00005 -0.00255 -0.00527 -0.00781 1.12945 D71 1.03133 0.00018 0.00180 0.00195 0.00375 1.03508 D72 3.11776 0.00003 0.00036 0.00207 0.00244 3.12020 D73 -1.07839 0.00004 0.00071 0.00235 0.00305 -1.07534 D74 3.10185 -0.00005 -0.00514 0.00292 -0.00222 3.09962 D75 0.99765 0.00007 -0.00443 0.00357 -0.00086 0.99678 D76 -1.08354 -0.00000 -0.00494 0.00295 -0.00199 -1.08554 D77 -2.22045 -0.00056 -0.04541 0.00441 -0.04100 -2.26145 D78 -0.06393 -0.00011 -0.04555 0.00641 -0.03915 -0.10307 D79 1.99045 -0.00012 -0.04394 0.00576 -0.03818 1.95227 D80 -3.10220 -0.00012 -0.00901 -0.00259 -0.01159 -3.11379 D81 0.93404 -0.00002 -0.00693 -0.00267 -0.00960 0.92444 D82 -0.88195 -0.00032 -0.01049 -0.00280 -0.01328 -0.89523 D83 -2.96018 0.00001 -0.01514 0.00478 -0.01037 -2.97054 D84 1.12894 -0.00003 -0.01425 0.00445 -0.00980 1.11914 D85 -1.04610 -0.00001 -0.01644 0.00483 -0.01161 -1.05771 D86 -1.77759 0.00008 -0.01777 0.00036 -0.01740 -1.79499 D87 0.43760 -0.00008 -0.01770 0.00037 -0.01733 0.42027 D88 2.66258 -0.00020 -0.01553 0.00002 -0.01551 2.64707 Item Value Threshold Converged? Maximum Force 0.001710 0.002500 YES RMS Force 0.000211 0.001667 YES Maximum Displacement 0.153869 0.010000 NO RMS Displacement 0.030693 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518109 0.000000 3 O 2.400629 1.231906 0.000000 4 N 2.446398 1.365285 2.280731 0.000000 5 C 3.809448 2.466809 2.816853 1.464986 0.000000 6 C 4.692643 3.270388 3.268072 2.522740 1.545633 7 C 6.079442 4.608558 4.446323 3.835829 2.497800 8 C 6.704765 5.348699 5.463450 4.286416 2.912397 9 O 6.058050 4.841324 5.162138 3.692959 2.428185 10 C 4.793013 3.709729 4.281837 2.440667 1.532272 11 O 4.682333 3.911034 4.652266 2.776281 2.388507 12 C 7.393839 6.149439 6.414626 4.969238 3.833520 13 O 8.350175 7.190443 7.557023 5.926922 4.817963 14 P 8.752075 7.795755 8.369906 6.451960 5.610887 15 O 9.972535 9.045958 9.627427 7.697839 6.824779 16 O 7.453434 6.666623 7.409176 5.301469 4.722677 17 O 9.111885 8.206743 8.787954 6.902248 6.215201 18 O 6.197514 4.692215 4.262036 4.204191 2.867572 19 O 4.555666 3.152853 2.736100 2.983996 2.487749 20 H 1.095392 2.139606 2.771044 3.102439 4.316400 21 H 1.093198 2.137700 2.652616 3.217440 4.539509 22 H 1.094048 2.196390 3.305068 2.568371 4.020638 23 H 2.542973 2.031009 3.142324 1.012369 2.104347 24 H 4.029226 2.654510 2.682442 2.101424 1.095253 25 H 4.956743 3.713477 3.948850 2.796761 2.155776 26 H 6.813675 5.352659 5.100352 4.655017 3.448374 27 H 7.601832 6.216019 6.220359 5.225568 3.795076 28 H 5.030066 4.081084 4.783760 2.723563 2.167470 29 H 5.556272 4.854950 5.616880 3.672208 3.224476 30 H 6.824940 5.698979 6.107987 4.477200 3.600131 31 H 8.077568 6.776951 6.904286 5.698644 4.550872 32 H 7.756612 7.129825 7.973723 5.778999 5.403570 33 H 10.079999 9.156899 9.705884 7.857500 7.123919 34 H 7.156374 5.654798 5.191609 5.146298 3.769066 35 H 3.930604 2.511776 1.844232 2.698497 2.429336 6 7 8 9 10 6 C 0.000000 7 C 1.543969 0.000000 8 C 2.549867 1.546156 0.000000 9 O 2.878156 2.457375 1.426295 0.000000 10 C 2.475821 2.873813 2.407742 1.416656 0.000000 11 O 3.714998 4.148019 3.592913 2.274414 1.396639 12 C 3.251918 2.575121 1.531744 2.456458 3.106692 13 O 4.548408 3.806818 2.409029 2.866725 3.723431 14 P 5.538215 5.125224 3.766922 3.829611 4.316992 15 O 6.864734 6.310015 4.842463 4.791910 5.437066 16 O 4.985803 4.982429 3.762255 3.347980 3.339461 17 O 5.855295 5.616386 4.548672 4.894766 5.142033 18 O 2.378420 1.420055 2.439911 2.968419 3.490109 19 O 1.401533 2.429737 3.788437 4.208671 3.764428 20 H 5.370827 6.632105 7.215264 6.442365 5.250823 21 H 5.152158 6.598625 7.385138 6.890542 5.647515 22 H 4.971664 6.380661 6.803895 6.069815 4.703772 23 H 3.288980 4.508060 4.659030 3.849548 2.459285 24 H 2.165176 2.685718 3.193456 2.634623 2.145314 25 H 1.103186 2.150867 2.761450 3.170533 2.638371 26 H 2.154053 1.101279 2.180483 3.390559 3.834974 27 H 3.471177 2.161195 1.096611 1.997813 3.278241 28 H 2.690244 3.241859 2.691072 2.065665 1.103737 29 H 4.386918 4.626069 3.759200 2.401659 1.915494 30 H 3.047273 2.914894 2.198241 2.773653 2.901385 31 H 3.642196 2.785177 2.166727 3.391313 4.072730 32 H 5.720900 5.862444 4.708433 4.247879 4.054297 33 H 6.701261 6.339399 5.247210 5.679420 6.046018 34 H 3.231240 1.958175 2.656234 3.367352 4.175410 35 H 1.947991 2.989567 4.295764 4.462449 3.905884 11 12 13 14 15 11 O 0.000000 12 C 4.309757 0.000000 13 O 4.606366 1.445059 0.000000 14 P 4.931175 2.679396 1.592306 0.000000 15 O 5.822107 3.929974 2.570552 1.472777 0.000000 16 O 3.724283 3.013776 2.492814 1.623124 2.661428 17 O 5.939272 3.120665 2.585256 1.628249 2.605924 18 O 4.479643 3.793557 4.814704 6.205695 7.244905 19 O 4.860698 4.471339 5.839736 6.863685 8.213492 20 H 4.912603 8.048178 8.929758 9.359918 10.499975 21 H 5.686456 8.014327 9.070436 9.497808 10.779094 22 H 4.477040 7.323474 8.175539 8.380671 9.574408 23 H 2.402949 5.196867 5.970250 6.260339 7.442681 24 H 2.652079 4.420719 5.322501 6.258716 7.357150 25 H 3.936352 2.906319 4.232941 5.017811 6.432728 26 H 5.168506 2.696268 4.014423 5.375196 6.578556 27 H 4.263744 2.120977 2.540444 4.055737 4.869523 28 H 2.054356 2.806260 3.426354 3.738272 4.994093 29 H 0.972181 4.276588 4.265204 4.379651 5.106862 30 H 4.115567 1.092165 2.092862 2.728808 4.163277 31 H 5.339815 1.094658 2.054838 3.304089 4.455872 32 H 4.267572 3.893044 3.360091 2.166940 2.932599 33 H 6.830813 3.797311 3.098889 2.156745 2.633660 34 H 5.136362 3.959482 4.835520 6.335941 7.252936 35 H 4.782452 5.171396 6.466395 7.471941 8.782654 16 17 18 19 20 16 O 0.000000 17 O 2.489637 0.000000 18 O 6.037319 6.890962 0.000000 19 O 6.333749 7.032032 2.810781 0.000000 20 H 8.040326 9.863653 6.551661 5.256023 0.000000 21 H 8.243680 9.718712 6.731458 4.745362 1.764512 22 H 6.978096 8.693732 6.682734 5.059717 1.781028 23 H 4.932491 6.747303 4.963861 3.928698 3.135813 24 H 5.459890 7.027023 2.473849 2.812902 4.290450 25 H 4.451310 5.086113 3.321354 2.024179 5.775636 26 H 5.468355 5.617188 2.081740 2.648561 7.447767 27 H 4.354289 4.994381 2.579125 4.571713 8.025307 28 H 2.626024 4.321225 4.188464 3.988485 5.650766 29 H 3.159977 5.526954 5.045560 5.634455 5.781932 30 H 2.641465 2.818722 4.258859 4.255663 7.569607 31 H 3.938566 3.388947 3.998529 4.635740 8.777506 32 H 0.971885 2.649823 6.943422 7.024350 8.360152 33 H 3.310570 0.972165 7.589325 7.850601 10.831810 34 H 6.392829 7.071134 0.969148 3.650077 7.478217 35 H 6.810073 7.765893 2.984299 0.980235 4.512397 21 22 23 24 25 21 H 0.000000 22 H 1.783353 0.000000 23 H 3.446341 2.255427 0.000000 24 H 4.786922 4.436784 2.760255 0.000000 25 H 5.364877 5.035227 3.354602 3.056945 0.000000 26 H 7.208220 7.125085 5.358477 3.711973 2.449138 27 H 8.302944 7.754701 5.607166 3.828397 3.799696 28 H 5.804272 4.761542 2.576964 3.060315 2.375878 29 H 6.564569 5.241543 3.201393 3.516144 4.478804 30 H 7.403354 6.651282 4.618222 4.411575 2.380443 31 H 8.599913 8.075118 6.040328 5.095088 3.278522 32 H 8.530572 7.159536 5.281859 6.195433 5.096332 33 H 10.677671 9.664498 7.715814 7.900394 5.947976 34 H 7.692747 7.637958 5.865828 3.351465 4.064800 35 H 4.122756 4.593902 3.707571 2.485748 2.737500 26 27 28 29 30 26 H 0.000000 27 H 2.607274 0.000000 28 H 3.992477 3.680936 0.000000 29 H 5.596469 4.322789 2.290271 0.000000 30 H 3.066043 3.058550 2.254701 4.131843 0.000000 31 H 2.458949 2.481085 3.780834 5.357682 1.772618 32 H 6.326109 5.325295 3.247330 3.658693 3.384740 33 H 6.247362 5.551343 5.267979 6.370957 3.656612 34 H 2.304678 2.393983 4.852975 5.586098 4.627069 35 H 3.414248 5.031050 4.306610 5.650075 4.973892 31 32 33 34 35 31 H 0.000000 32 H 4.751458 0.000000 33 H 3.879249 3.393923 0.000000 34 H 4.012243 7.337223 7.676961 0.000000 35 H 5.446546 7.487503 8.616824 3.883230 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.825791 -2.301042 0.512953 2 6 0 -4.042926 -1.018583 0.295985 3 8 0 -4.613860 0.066642 0.178026 4 7 0 -2.684928 -1.148630 0.241815 5 6 0 -1.839276 -0.075532 -0.286877 6 6 0 -1.546538 1.048438 0.732916 7 6 0 -0.665371 2.105835 0.033419 8 6 0 0.616233 1.468112 -0.550875 9 8 0 0.314563 0.316967 -1.337118 10 6 0 -0.489006 -0.665231 -0.707452 11 8 0 -0.704137 -1.696094 -1.624861 12 6 0 1.694126 1.185986 0.500216 13 8 0 2.899470 0.789269 -0.191127 14 15 0 3.735647 -0.517290 0.168245 15 8 0 4.947669 -0.694848 -0.649401 16 8 0 2.589713 -1.665466 0.112925 17 8 0 4.011434 -0.472427 1.772340 18 8 0 -1.455985 2.675505 -0.999520 19 8 0 -2.680274 1.638292 1.308249 20 1 0 -5.387495 -2.530913 -0.398931 21 1 0 -5.552277 -2.139277 1.313660 22 1 0 -4.195397 -3.158687 0.765914 23 1 0 -2.324897 -2.085024 0.106045 24 1 0 -2.314468 0.361771 -1.171489 25 1 0 -0.952911 0.612079 1.554024 26 1 0 -0.394481 2.867891 0.780884 27 1 0 1.058752 2.169716 -1.268150 28 1 0 0.036375 -1.055709 0.181219 29 1 0 0.173950 -2.015026 -1.893901 30 1 0 1.395204 0.416599 1.215418 31 1 0 1.925444 2.100488 1.055604 32 1 0 2.927953 -2.506190 0.464119 33 1 0 4.927995 -0.192635 1.935857 34 1 0 -0.975431 3.427159 -1.378110 35 1 0 -3.465967 1.376900 0.783634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6510526 0.1756556 0.1572480 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1833.3204322632 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65605153 A.U. after 11 cycles Convg = 0.8862D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000303363 RMS 0.000064977 Step number 68 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.37D-01 RLast= 8.84D-02 DXMaxT set to 1.25D-01 Eigenvalues --- -0.00202 0.00000 0.00001 0.00124 0.00271 Eigenvalues --- 0.00431 0.00437 0.00750 0.00900 0.01027 Eigenvalues --- 0.01227 0.01440 0.01525 0.01582 0.02524 Eigenvalues --- 0.03028 0.03080 0.03530 0.04188 0.04498 Eigenvalues --- 0.04676 0.04978 0.05127 0.05449 0.05764 Eigenvalues --- 0.05946 0.06114 0.06374 0.06639 0.06922 Eigenvalues --- 0.07101 0.07238 0.07393 0.07881 0.08682 Eigenvalues --- 0.09805 0.10862 0.11108 0.11882 0.12884 Eigenvalues --- 0.13354 0.13691 0.14633 0.14805 0.15199 Eigenvalues --- 0.15727 0.15973 0.16055 0.16140 0.16373 Eigenvalues --- 0.16472 0.16623 0.17237 0.17718 0.18824 Eigenvalues --- 0.19704 0.20591 0.20821 0.21747 0.23364 Eigenvalues --- 0.24130 0.25012 0.25203 0.25472 0.26438 Eigenvalues --- 0.26702 0.27460 0.28367 0.30281 0.32247 Eigenvalues --- 0.34181 0.34214 0.34283 0.34334 0.34386 Eigenvalues --- 0.34435 0.34650 0.34691 0.34759 0.35242 Eigenvalues --- 0.38276 0.39184 0.40426 0.41236 0.41990 Eigenvalues --- 0.43098 0.44881 0.50333 0.50989 0.51565 Eigenvalues --- 0.53909 0.60288 0.62310 0.62813 0.72023 Eigenvalues --- 0.76943 0.90607 0.95952 1.003091000.00000 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 Eigenvalue 1 out of range, new value = 0.002020 Eigenvector: 1 R1 -0.01928 R2 -0.00147 R3 0.00172 R4 -0.00065 R5 0.01550 R6 0.00584 R7 -0.00191 R8 0.00075 R9 0.01002 R10 0.00458 R11 0.00218 R12 -0.00539 R13 0.00592 R14 0.00022 R15 0.01411 R16 -0.00964 R17 -0.00012 R18 0.00782 R19 -0.00789 R20 0.00108 R21 0.02017 R22 0.01101 R23 -0.01247 R24 0.00368 R25 -0.02053 R26 0.00767 R27 -0.00487 R28 0.03167 R29 -0.01227 R30 -0.02672 R31 -0.00820 R32 -0.01962 R33 -0.01560 R34 -0.00004 R35 0.01126 A1 0.01273 A2 -0.00339 A3 -0.01065 A4 0.00452 A5 0.00195 A6 -0.00430 A7 -0.00211 A8 0.00443 A9 -0.00231 A10 -0.01201 A11 -0.01416 A12 -0.04121 A13 -0.00894 A14 0.00729 A15 0.02892 A16 -0.03997 A17 -0.00420 A18 0.01686 A19 -0.00394 A20 0.01563 A21 -0.01395 A22 -0.02003 A23 0.00327 A24 0.01868 A25 0.04891 A26 0.00356 A27 -0.02013 A28 -0.01279 A29 -0.01140 A30 -0.00758 A31 0.01297 A32 -0.01660 A33 -0.01218 A34 0.00980 A35 0.02258 A36 -0.01554 A37 -0.02546 A38 -0.01142 A39 0.00377 A40 -0.02279 A41 0.00554 A42 0.02577 A43 -0.00042 A44 -0.00787 A45 0.00625 A46 0.01412 A47 0.01793 A48 0.03985 A49 -0.07163 A50 -0.01080 A51 -0.01353 A52 0.02833 A53 -0.00728 A54 0.00253 A55 -0.00738 A56 0.00539 A57 -0.02792 A58 -0.01999 A59 0.01908 A60 0.00066 A61 0.02695 D1 0.01599 D2 0.01484 D3 0.00542 D4 0.00427 D5 0.02051 D6 0.01937 D7 -0.00355 D8 0.14365 D9 -0.00471 D10 0.14248 D11 -0.02392 D12 -0.07531 D13 -0.03378 D14 -0.16144 D15 -0.21283 D16 -0.17131 D17 0.00234 D18 -0.01595 D19 0.00770 D20 0.02646 D21 0.00817 D22 0.03183 D23 0.03042 D24 0.01214 D25 0.03579 D26 -0.08912 D27 -0.09137 D28 -0.07922 D29 -0.12032 D30 -0.12257 D31 -0.11042 D32 -0.13778 D33 -0.14003 D34 -0.12788 D35 0.06625 D36 0.08117 D37 0.06372 D38 0.06305 D39 0.07797 D40 0.06052 D41 0.04964 D42 0.06456 D43 0.04711 D44 0.05466 D45 0.04512 D46 0.04916 D47 -0.10944 D48 -0.12015 D49 -0.08231 D50 -0.13678 D51 -0.14749 D52 -0.10964 D53 -0.11107 D54 -0.12178 D55 -0.08394 D56 -0.11481 D57 -0.06061 D58 -0.08884 D59 0.05941 D60 0.05580 D61 0.05478 D62 0.00252 D63 -0.06138 D64 -0.06984 D65 -0.00977 D66 -0.07367 D67 -0.08213 D68 -0.03259 D69 -0.09648 D70 -0.10495 D71 0.07705 D72 0.07839 D73 0.09589 D74 0.11959 D75 0.12789 D76 0.09368 D77 0.10539 D78 0.15252 D79 0.11957 D80 0.30653 D81 0.30362 D82 0.33580 D83 0.13335 D84 0.10701 D85 0.12627 D86 -0.03678 D87 0.00619 D88 -0.01951 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.90522 -0.01308 -0.10760 0.08527 0.27604 DIIS coeff's: -0.13480 -0.10458 0.20016 -0.11342 -0.01629 DIIS coeff's: -0.02454 0.26870 -0.22108 Cosine: 0.741 > 0.500 Length: 0.751 GDIIS step was calculated using 13 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00860916 RMS(Int)= 0.00002356 Iteration 2 RMS(Cart)= 0.00006074 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86881 -0.00003 -0.00019 0.00001 -0.00018 2.86863 R2 2.06999 -0.00000 0.00000 -0.00001 -0.00001 2.06999 R3 2.06585 -0.00001 0.00002 -0.00003 -0.00002 2.06583 R4 2.06745 0.00001 0.00004 0.00003 0.00007 2.06752 R5 2.32797 0.00001 -0.00001 0.00001 0.00000 2.32797 R6 2.58002 -0.00004 -0.00024 0.00001 -0.00024 2.57978 R7 2.76842 -0.00005 -0.00016 -0.00024 -0.00040 2.76802 R8 1.91310 0.00001 -0.00006 0.00001 -0.00005 1.91305 R9 2.92082 -0.00010 -0.00023 -0.00001 -0.00024 2.92058 R10 2.89557 -0.00004 -0.00013 -0.00012 -0.00025 2.89532 R11 2.06973 0.00001 -0.00002 0.00000 -0.00002 2.06971 R12 2.91768 0.00004 0.00005 0.00011 0.00017 2.91784 R13 2.64851 -0.00008 0.00013 -0.00014 -0.00001 2.64850 R14 2.08472 0.00000 0.00008 -0.00004 0.00004 2.08476 R15 2.92181 0.00000 0.00015 0.00016 0.00031 2.92212 R16 2.68351 0.00002 0.00007 -0.00000 0.00007 2.68358 R17 2.08111 0.00007 0.00004 0.00012 0.00016 2.08128 R18 2.69531 -0.00006 -0.00017 -0.00005 -0.00022 2.69509 R19 2.89458 0.00014 0.00029 0.00021 0.00050 2.89508 R20 2.07229 -0.00006 -0.00006 -0.00007 -0.00013 2.07216 R21 2.67709 0.00015 -0.00004 0.00028 0.00024 2.67733 R22 2.63927 -0.00007 -0.00009 -0.00018 -0.00027 2.63899 R23 2.08576 -0.00017 -0.00033 -0.00018 -0.00051 2.08525 R24 1.83716 -0.00008 -0.00006 -0.00002 -0.00008 1.83708 R25 2.73076 0.00006 -0.00002 -0.00004 -0.00006 2.73070 R26 2.06389 -0.00006 -0.00012 -0.00007 -0.00019 2.06371 R27 2.06860 0.00009 0.00016 0.00011 0.00026 2.06887 R28 3.00902 0.00030 0.00138 -0.00016 0.00122 3.01024 R29 2.78314 -0.00003 0.00011 -0.00016 -0.00005 2.78310 R30 3.06726 -0.00015 -0.00051 -0.00003 -0.00054 3.06672 R31 3.07694 -0.00002 -0.00101 0.00039 -0.00062 3.07632 R32 1.83660 0.00006 0.00016 -0.00011 0.00005 1.83664 R33 1.83713 -0.00007 -0.00001 -0.00013 -0.00014 1.83699 R34 1.83142 -0.00002 -0.00000 -0.00003 -0.00004 1.83139 R35 1.85238 0.00002 -0.00004 0.00002 -0.00002 1.85236 A1 1.89942 0.00000 0.00026 0.00001 0.00027 1.89969 A2 1.89903 -0.00004 -0.00032 -0.00004 -0.00037 1.89867 A3 1.98029 0.00004 0.00031 -0.00005 0.00026 1.98055 A4 1.87551 0.00000 -0.00019 0.00011 -0.00008 1.87543 A5 1.90016 -0.00000 0.00011 -0.00004 0.00007 1.90023 A6 1.90664 -0.00001 -0.00018 0.00001 -0.00017 1.90647 A7 2.11633 0.00004 0.00005 0.00016 0.00021 2.11654 A8 2.02432 0.00008 0.00010 0.00004 0.00014 2.02446 A9 2.14253 -0.00011 -0.00015 -0.00021 -0.00035 2.14218 A10 2.11613 -0.00004 0.00031 0.00018 0.00049 2.11662 A11 2.03438 -0.00003 -0.00002 0.00043 0.00041 2.03480 A12 2.00848 0.00008 0.00068 0.00041 0.00109 2.00957 A13 1.98656 -0.00003 0.00003 -0.00015 -0.00011 1.98644 A14 1.90269 0.00000 -0.00031 0.00026 -0.00005 1.90264 A15 1.91081 -0.00000 0.00010 -0.00002 0.00008 1.91089 A16 1.86927 0.00000 -0.00032 -0.00044 -0.00077 1.86850 A17 1.90152 0.00004 0.00046 0.00004 0.00050 1.90202 A18 1.89052 -0.00001 0.00002 0.00034 0.00036 1.89088 A19 1.88304 -0.00000 -0.00007 0.00008 0.00001 1.88305 A20 2.00831 -0.00003 0.00013 -0.00037 -0.00023 2.00807 A21 1.88112 -0.00002 -0.00034 -0.00001 -0.00035 1.88076 A22 1.93844 0.00001 -0.00003 0.00003 -0.00000 1.93843 A23 1.87653 0.00006 0.00044 0.00036 0.00080 1.87733 A24 1.87152 -0.00001 -0.00011 -0.00004 -0.00015 1.87137 A25 1.94099 0.00003 0.00018 0.00035 0.00053 1.94153 A26 1.86141 -0.00005 -0.00020 -0.00035 -0.00055 1.86086 A27 1.88261 0.00002 0.00038 -0.00013 0.00025 1.88287 A28 1.93057 -0.00001 -0.00033 -0.00001 -0.00034 1.93023 A29 1.91560 -0.00002 -0.00005 -0.00002 -0.00007 1.91553 A30 1.93163 0.00002 0.00004 0.00014 0.00018 1.93181 A31 1.94538 -0.00005 -0.00005 0.00018 0.00012 1.94551 A32 1.98226 0.00006 0.00099 -0.00004 0.00095 1.98321 A33 1.89418 -0.00006 -0.00082 -0.00019 -0.00101 1.89317 A34 1.95892 0.00002 0.00030 -0.00020 0.00010 1.95902 A35 1.81435 -0.00001 -0.00025 -0.00024 -0.00050 1.81386 A36 1.85741 0.00004 -0.00036 0.00049 0.00013 1.85755 A37 2.02031 0.00001 -0.00001 -0.00029 -0.00031 2.02000 A38 1.93374 -0.00005 -0.00008 -0.00048 -0.00057 1.93317 A39 1.90564 -0.00017 -0.00010 0.00001 -0.00008 1.90555 A40 1.91200 0.00010 0.00026 0.00015 0.00041 1.91241 A41 1.88300 0.00012 0.00015 0.00026 0.00041 1.88340 A42 1.91043 -0.00001 -0.00006 -0.00005 -0.00011 1.91032 A43 1.91885 0.00001 -0.00017 0.00012 -0.00005 1.91880 A44 1.85959 0.00000 -0.00044 -0.00007 -0.00052 1.85907 A45 1.88519 -0.00025 -0.00025 -0.00019 -0.00044 1.88475 A46 1.96764 -0.00010 0.00006 -0.00040 -0.00035 1.96729 A47 1.92089 0.00002 -0.00093 0.00026 -0.00067 1.92022 A48 1.92643 0.00022 0.00112 0.00010 0.00122 1.92765 A49 1.87111 0.00013 0.00012 0.00042 0.00054 1.87165 A50 1.89032 -0.00001 -0.00013 -0.00013 -0.00026 1.89006 A51 2.15954 -0.00001 -0.00039 0.00063 0.00025 2.15978 A52 1.98864 -0.00008 -0.00028 -0.00048 -0.00077 1.98787 A53 1.77420 -0.00016 0.00004 0.00017 0.00022 1.77442 A54 1.86365 0.00019 0.00013 0.00051 0.00064 1.86429 A55 2.06781 0.00000 0.00016 -0.00025 -0.00008 2.06773 A56 1.99421 -0.00002 -0.00048 0.00057 0.00010 1.99430 A57 1.74431 0.00009 0.00055 -0.00049 0.00006 1.74437 A58 1.93253 0.00000 -0.00009 -0.00040 -0.00049 1.93204 A59 1.91062 0.00005 -0.00028 0.00081 0.00053 1.91115 A60 1.89570 0.00002 0.00006 0.00003 0.00009 1.89579 A61 1.89279 -0.00014 -0.00003 -0.00056 -0.00059 1.89220 D1 1.19100 -0.00002 -0.00175 0.00090 -0.00085 1.19015 D2 -1.95086 0.00000 -0.00166 0.00134 -0.00032 -1.95118 D3 -0.84766 -0.00000 -0.00148 0.00078 -0.00070 -0.84836 D4 2.29367 0.00002 -0.00139 0.00123 -0.00017 2.29350 D5 -2.97393 0.00001 -0.00122 0.00083 -0.00039 -2.97432 D6 0.16740 0.00003 -0.00113 0.00127 0.00013 0.16754 D7 2.87209 0.00003 0.00198 0.00079 0.00277 2.87486 D8 0.27080 -0.00001 -0.00016 -0.00138 -0.00155 0.26925 D9 -0.26977 0.00006 0.00207 0.00124 0.00330 -0.26646 D10 -2.87106 0.00002 -0.00007 -0.00094 -0.00101 -2.87207 D11 1.42121 0.00002 -0.00108 0.00043 -0.00065 1.42056 D12 -2.77662 -0.00000 -0.00168 -0.00005 -0.00173 -2.77835 D13 -0.71137 -0.00001 -0.00178 0.00050 -0.00128 -0.71265 D14 -2.25322 0.00003 0.00083 0.00258 0.00341 -2.24981 D15 -0.16787 0.00001 0.00024 0.00210 0.00233 -0.16553 D16 1.89738 0.00000 0.00014 0.00265 0.00279 1.90017 D17 -3.13083 0.00002 -0.00018 0.00037 0.00019 -3.13064 D18 -0.95604 0.00001 -0.00018 0.00021 0.00003 -0.95601 D19 1.13077 -0.00004 -0.00049 -0.00008 -0.00057 1.13020 D20 1.04814 0.00003 0.00040 0.00045 0.00085 1.04899 D21 -3.06025 0.00003 0.00040 0.00029 0.00069 -3.05956 D22 -0.97344 -0.00002 0.00010 -0.00001 0.00009 -0.97335 D23 -0.99313 0.00002 0.00031 0.00027 0.00058 -0.99255 D24 1.18166 0.00001 0.00031 0.00011 0.00042 1.18208 D25 -3.01471 -0.00004 0.00001 -0.00019 -0.00018 -3.01489 D26 3.04848 -0.00001 -0.00047 -0.00138 -0.00185 3.04663 D27 0.97701 -0.00003 -0.00054 -0.00141 -0.00195 0.97506 D28 -1.12522 0.00001 -0.00042 -0.00166 -0.00208 -1.12731 D29 -1.07796 -0.00005 -0.00081 -0.00168 -0.00249 -1.08045 D30 3.13375 -0.00007 -0.00088 -0.00171 -0.00259 3.13116 D31 1.03152 -0.00003 -0.00076 -0.00196 -0.00272 1.02880 D32 0.97054 -0.00001 -0.00043 -0.00170 -0.00212 0.96841 D33 -1.10093 -0.00003 -0.00050 -0.00173 -0.00223 -1.10316 D34 3.08002 0.00001 -0.00038 -0.00197 -0.00236 3.07766 D35 -0.96740 0.00000 0.00014 0.00101 0.00116 -0.96625 D36 1.13887 -0.00002 -0.00028 0.00099 0.00070 1.13957 D37 -3.06878 -0.00001 -0.00015 0.00090 0.00076 -3.06803 D38 3.09971 0.00004 0.00005 0.00140 0.00145 3.10116 D39 -1.07721 0.00001 -0.00038 0.00138 0.00100 -1.07621 D40 0.99833 0.00002 -0.00024 0.00129 0.00105 0.99938 D41 1.05718 0.00001 -0.00006 0.00122 0.00116 1.05834 D42 -3.11973 -0.00001 -0.00049 0.00120 0.00071 -3.11903 D43 -1.04420 -0.00000 -0.00035 0.00111 0.00076 -1.04344 D44 -0.24825 -0.00000 0.00115 -0.00137 -0.00022 -0.24847 D45 1.89724 -0.00002 0.00113 -0.00152 -0.00039 1.89684 D46 -2.34036 0.00005 0.00157 -0.00109 0.00048 -2.33988 D47 0.87508 -0.00002 -0.00061 -0.00139 -0.00200 0.87308 D48 -1.35841 -0.00005 -0.00181 -0.00123 -0.00304 -1.36145 D49 2.86292 -0.00009 -0.00141 -0.00170 -0.00311 2.85981 D50 -1.18996 0.00003 -0.00026 -0.00117 -0.00143 -1.19139 D51 2.85974 0.00000 -0.00146 -0.00102 -0.00248 2.85726 D52 0.79788 -0.00004 -0.00106 -0.00148 -0.00255 0.79533 D53 2.95687 0.00002 -0.00005 -0.00134 -0.00139 2.95548 D54 0.72338 -0.00001 -0.00125 -0.00118 -0.00243 0.72095 D55 -1.33848 -0.00005 -0.00086 -0.00165 -0.00250 -1.34098 D56 3.00646 -0.00001 0.00038 -0.00072 -0.00034 3.00612 D57 -1.16380 -0.00000 0.00028 -0.00051 -0.00023 -1.16403 D58 0.96316 -0.00001 0.00002 -0.00044 -0.00042 0.96274 D59 -0.91495 -0.00002 0.00035 0.00024 0.00060 -0.91435 D60 1.33102 0.00003 0.00191 0.00017 0.00208 1.33310 D61 -2.95199 0.00008 0.00148 0.00052 0.00201 -2.94998 D62 -2.99096 0.00003 0.00739 -0.00092 0.00647 -2.98449 D63 1.15898 -0.00000 0.00611 -0.00065 0.00546 1.16444 D64 -0.95352 0.00006 0.00689 -0.00039 0.00650 -0.94702 D65 1.06574 0.00004 0.00636 -0.00096 0.00540 1.07115 D66 -1.06751 0.00000 0.00509 -0.00069 0.00439 -1.06311 D67 3.10318 0.00007 0.00586 -0.00043 0.00543 3.10861 D68 -0.90799 0.00002 0.00672 -0.00085 0.00586 -0.90212 D69 -3.04124 -0.00002 0.00544 -0.00059 0.00485 -3.03638 D70 1.12945 0.00004 0.00622 -0.00032 0.00589 1.13534 D71 1.03508 0.00007 0.00049 0.00140 0.00189 1.03697 D72 3.12020 -0.00010 0.00042 0.00129 0.00171 3.12190 D73 -1.07534 -0.00002 0.00026 0.00155 0.00181 -1.07352 D74 3.09962 -0.00001 -0.00002 0.00098 0.00096 3.10058 D75 0.99678 0.00008 0.00005 0.00141 0.00146 0.99824 D76 -1.08554 0.00001 0.00013 0.00125 0.00138 -1.08415 D77 -2.26145 0.00009 0.01319 0.00156 0.01475 -2.24669 D78 -0.10307 -0.00006 0.01381 0.00100 0.01481 -0.08827 D79 1.95227 0.00012 0.01435 0.00113 0.01548 1.96775 D80 -3.11379 -0.00009 -0.00527 -0.00238 -0.00765 -3.12144 D81 0.92444 0.00007 -0.00534 -0.00190 -0.00723 0.91720 D82 -0.89523 -0.00002 -0.00599 -0.00157 -0.00756 -0.90279 D83 -2.97054 -0.00014 -0.00160 0.00545 0.00385 -2.96669 D84 1.11914 0.00010 -0.00137 0.00610 0.00473 1.12386 D85 -1.05771 0.00005 -0.00129 0.00589 0.00460 -1.05311 D86 -1.79499 -0.00007 -0.00074 -0.00125 -0.00200 -1.79699 D87 0.42027 -0.00003 -0.00134 -0.00107 -0.00242 0.41785 D88 2.64707 0.00002 -0.00103 -0.00140 -0.00242 2.64464 Item Value Threshold Converged? Maximum Force 0.000303 0.002500 YES RMS Force 0.000065 0.001667 YES Maximum Displacement 0.039464 0.010000 NO RMS Displacement 0.008632 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518014 0.000000 3 O 2.400685 1.231907 0.000000 4 N 2.446322 1.365160 2.280399 0.000000 5 C 3.809670 2.466850 2.816392 1.464773 0.000000 6 C 4.691500 3.269978 3.268210 2.522363 1.545507 7 C 6.078973 4.608392 4.446151 3.835572 2.497778 8 C 6.704952 5.348788 5.463027 4.286541 2.912437 9 O 6.058211 4.840894 5.160862 3.692373 2.427698 10 C 4.793507 3.709761 4.281303 2.440345 1.532139 11 O 4.682787 3.910685 4.651552 2.774779 2.388211 12 C 7.397246 6.153051 6.417973 4.972980 3.836406 13 O 8.358415 7.197478 7.562040 5.934821 4.823557 14 P 8.755209 7.797933 8.371014 6.454259 5.609825 15 O 9.975585 9.047077 9.626280 7.699688 6.822659 16 O 7.454167 6.664978 7.405571 5.299863 4.715050 17 O 9.112533 8.209428 8.793174 6.903369 6.215528 18 O 6.197282 4.691675 4.260657 4.203607 2.867477 19 O 4.553649 3.151984 2.736400 2.983372 2.487452 20 H 1.095389 2.139720 2.771046 3.102654 4.317743 21 H 1.093189 2.137340 2.652585 3.217068 4.538826 22 H 1.094084 2.196518 3.305275 2.568675 4.021101 23 H 2.543152 2.031127 3.142318 1.012344 2.104830 24 H 4.030643 2.655173 2.681970 2.101287 1.095243 25 H 4.954133 3.712229 3.948726 2.795838 2.155415 26 H 6.812983 5.352737 5.101017 4.654945 3.448499 27 H 7.600489 6.214237 6.217509 5.224153 3.793529 28 H 5.031145 4.081772 4.783793 2.724493 2.167457 29 H 5.556525 4.854422 5.616058 3.670599 3.223964 30 H 6.830203 5.705151 6.114903 4.482840 3.604586 31 H 8.076733 6.776529 6.903721 5.698649 4.550410 32 H 7.753132 7.124516 7.967411 5.773152 5.392411 33 H 10.080898 9.160531 9.712700 7.859463 7.126028 34 H 7.156184 5.654220 5.190036 5.145773 3.769019 35 H 3.929065 2.510871 1.844375 2.697491 2.428429 6 7 8 9 10 6 C 0.000000 7 C 1.544057 0.000000 8 C 2.550540 1.546320 0.000000 9 O 2.878063 2.457523 1.426181 0.000000 10 C 2.474912 2.873370 2.407516 1.416783 0.000000 11 O 3.714123 4.148356 3.592886 2.274737 1.396495 12 C 3.255581 2.576279 1.532009 2.456671 3.107848 13 O 4.553183 3.806838 2.408839 2.869502 3.729611 14 P 5.541355 5.123684 3.761599 3.819908 4.312312 15 O 6.866324 6.306320 4.836084 4.782189 5.433213 16 O 4.984282 4.974306 3.748734 3.326399 3.325565 17 O 5.863495 5.622983 4.549475 4.886945 5.134530 18 O 2.378034 1.420092 2.439792 2.969087 3.490755 19 O 1.401528 2.429805 3.788986 4.208419 3.763565 20 H 5.371035 6.633311 7.216794 6.443866 5.252676 21 H 5.149741 6.596671 7.384158 6.889736 5.647091 22 H 4.970316 6.380123 6.804343 6.070465 4.704565 23 H 3.288069 4.507903 4.659531 3.850003 2.459800 24 H 2.165426 2.685832 3.192620 2.633379 2.145459 25 H 1.103207 2.151562 2.763480 3.171080 2.636950 26 H 2.154383 1.101365 2.180642 3.390587 3.834109 27 H 3.470775 2.160535 1.096541 1.997289 3.277640 28 H 2.688104 3.239521 2.689798 2.065490 1.103468 29 H 4.385585 4.626081 3.758917 2.402242 1.914987 30 H 3.054097 2.918338 2.198157 2.771739 2.900856 31 H 3.641638 2.783247 2.166576 3.391336 4.071811 32 H 5.717699 5.853705 4.694421 4.224313 4.035749 33 H 6.711527 6.349301 5.251499 5.674685 6.040503 34 H 3.230975 1.958255 2.656200 3.368395 4.176303 35 H 1.947584 2.989128 4.295353 4.461276 3.904685 11 12 13 14 15 11 O 0.000000 12 C 4.309855 0.000000 13 O 4.611886 1.445027 0.000000 14 P 4.921395 2.680119 1.592950 0.000000 15 O 5.813584 3.930096 2.570442 1.472752 0.000000 16 O 3.702657 3.011099 2.493308 1.622838 2.661093 17 O 5.923764 3.125720 2.586123 1.627920 2.605703 18 O 4.481947 3.793936 4.812938 6.200342 7.236223 19 O 4.859887 4.475165 5.843946 6.868541 8.216203 20 H 4.914703 8.052436 8.938481 9.361347 10.500912 21 H 5.686293 8.016873 9.077737 9.502227 10.783422 22 H 4.477586 7.326976 8.185194 8.385155 9.579937 23 H 2.402417 5.200083 5.979328 6.262190 7.445386 24 H 2.653124 4.422172 5.325135 6.253178 7.349439 25 H 3.934098 2.912238 4.241120 5.026588 6.440649 26 H 5.168299 2.696787 4.012824 5.376183 6.577208 27 H 4.263565 2.121258 2.537655 4.048070 4.859609 28 H 2.053987 2.806892 3.434771 3.739360 4.997321 29 H 0.972139 4.275147 4.270081 4.365987 5.095858 30 H 4.112654 1.092066 2.093620 2.730053 4.164245 31 H 5.338800 1.094796 2.055309 3.311238 4.462330 32 H 4.238334 3.889907 3.360188 2.166367 2.933578 33 H 6.816969 3.804570 3.100857 2.156759 2.633454 34 H 5.139140 3.958968 4.831446 6.328965 7.242012 35 H 4.781468 5.174364 6.469836 7.474172 8.782447 16 17 18 19 20 16 O 0.000000 17 O 2.489229 0.000000 18 O 6.023923 6.894972 0.000000 19 O 6.334812 7.044339 2.809720 0.000000 20 H 8.037656 9.862501 6.553406 5.255307 0.000000 21 H 8.247031 9.721770 6.729522 4.741850 1.764450 22 H 6.981583 8.692651 6.682749 5.057412 1.781098 23 H 4.931011 6.743787 4.964368 3.927370 3.136768 24 H 5.445969 7.024997 2.474011 2.813166 4.293260 25 H 4.457796 5.098242 3.321492 2.024079 5.774223 26 H 5.464275 5.628696 2.081966 2.649353 7.448803 27 H 4.337389 4.995744 2.576958 4.570912 8.025200 28 H 2.623318 4.315061 4.187329 3.986532 5.653018 29 H 3.131465 5.505094 5.048034 5.633231 5.784010 30 H 2.642842 2.820781 4.261605 4.263734 7.575201 31 H 3.941193 3.404565 3.996441 4.635139 8.777918 32 H 0.971910 2.646902 6.929172 7.024567 8.352328 33 H 3.309793 0.972091 7.597097 7.865169 10.831097 34 H 6.377638 7.075152 0.969129 3.649071 7.480084 35 H 6.807754 7.775027 2.982663 0.980225 4.511997 21 22 23 24 25 21 H 0.000000 22 H 1.783269 0.000000 23 H 3.446039 2.255741 0.000000 24 H 4.787408 4.438477 2.761617 0.000000 25 H 5.361065 5.032127 3.352203 3.056937 0.000000 26 H 7.205939 7.124006 5.357919 3.712472 2.449899 27 H 8.300382 7.754053 5.606759 3.825239 3.801471 28 H 5.804306 4.763073 2.578374 3.060322 2.372981 29 H 6.564149 5.241801 3.200519 3.517019 4.475927 30 H 7.408517 6.655816 4.621665 4.414693 2.389877 31 H 8.597696 8.074420 6.040024 5.093872 3.279873 32 H 8.530906 7.158319 5.274563 6.178162 5.101012 33 H 10.680900 9.663076 7.712675 7.900640 5.961333 34 H 7.690748 7.638104 5.866514 3.351438 4.065258 35 H 4.120075 4.592200 3.706365 2.485374 2.736995 26 27 28 29 30 26 H 0.000000 27 H 2.607576 0.000000 28 H 3.989273 3.680069 0.000000 29 H 5.595680 4.323237 2.289010 0.000000 30 H 3.069598 3.058340 2.253004 4.125629 0.000000 31 H 2.455936 2.483244 3.778653 5.356118 1.772484 32 H 6.322352 5.308511 3.238923 3.621078 3.384170 33 H 6.262535 5.557171 5.263064 6.350858 3.659395 34 H 2.304838 2.392075 4.851984 5.589275 4.628767 35 H 3.414760 5.028749 4.304839 5.648803 4.980944 31 32 33 34 35 31 H 0.000000 32 H 4.754722 0.000000 33 H 3.898462 3.390491 0.000000 34 H 4.010044 7.321684 7.685316 0.000000 35 H 5.445373 7.483787 8.628194 3.881596 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.829275 -2.297845 0.512539 2 6 0 -4.045240 -1.016918 0.291445 3 8 0 -4.615150 0.067931 0.165344 4 7 0 -2.687230 -1.147556 0.242406 5 6 0 -1.838878 -0.076618 -0.285749 6 6 0 -1.549916 1.049960 0.732050 7 6 0 -0.665393 2.105140 0.033248 8 6 0 0.617943 1.465689 -0.545765 9 8 0 0.318706 0.311781 -1.328675 10 6 0 -0.486769 -0.668026 -0.697437 11 8 0 -0.697774 -1.703641 -1.610223 12 6 0 1.694987 1.188305 0.507841 13 8 0 2.903565 0.798062 -0.181471 14 15 0 3.735524 -0.515267 0.165661 15 8 0 4.946237 -0.688772 -0.654746 16 8 0 2.585985 -1.658876 0.099921 17 8 0 4.012617 -0.487027 1.769577 18 8 0 -1.452440 2.672488 -1.003734 19 8 0 -2.685969 1.641788 1.300737 20 1 0 -5.388431 -2.532343 -0.399728 21 1 0 -5.558075 -2.131282 1.310141 22 1 0 -4.200284 -3.154558 0.772221 23 1 0 -2.326581 -2.084741 0.114120 24 1 0 -2.309719 0.358009 -1.173986 25 1 0 -0.960531 0.615107 1.557031 26 1 0 -0.396472 2.868931 0.779780 27 1 0 1.060527 2.165106 -1.265026 28 1 0 0.035229 -1.053570 0.195041 29 1 0 0.181674 -2.023984 -1.872909 30 1 0 1.397546 0.417785 1.222287 31 1 0 1.919973 2.104112 1.063951 32 1 0 2.920865 -2.502879 0.446510 33 1 0 4.930714 -0.214037 1.935517 34 1 0 -0.970588 3.423198 -1.382500 35 1 0 -3.469060 1.379051 0.772931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6526289 0.1756780 0.1571821 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1833.6330986963 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65605571 A.U. after 10 cycles Convg = 0.3102D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000112317 RMS 0.000022828 Step number 69 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.29D-01 RLast= 3.75D-02 DXMaxT set to 1.25D-01 Eigenvalues --- -0.00571 0.00000 0.00001 0.00118 0.00265 Eigenvalues --- 0.00391 0.00474 0.00705 0.00915 0.00981 Eigenvalues --- 0.01160 0.01450 0.01530 0.01593 0.02599 Eigenvalues --- 0.02981 0.03147 0.03283 0.04185 0.04512 Eigenvalues --- 0.04722 0.05011 0.05138 0.05481 0.05753 Eigenvalues --- 0.05879 0.06179 0.06319 0.06684 0.07023 Eigenvalues --- 0.07129 0.07261 0.07432 0.07892 0.08756 Eigenvalues --- 0.09451 0.10892 0.11226 0.12309 0.12715 Eigenvalues --- 0.13369 0.13573 0.14708 0.15014 0.15370 Eigenvalues --- 0.15512 0.15896 0.15900 0.16088 0.16252 Eigenvalues --- 0.16504 0.16900 0.16974 0.17604 0.19307 Eigenvalues --- 0.19752 0.20578 0.20965 0.21205 0.23589 Eigenvalues --- 0.24190 0.25048 0.25232 0.25859 0.26302 Eigenvalues --- 0.26662 0.27616 0.28449 0.32694 0.32892 Eigenvalues --- 0.34097 0.34196 0.34311 0.34328 0.34372 Eigenvalues --- 0.34425 0.34623 0.34681 0.34759 0.35841 Eigenvalues --- 0.38200 0.38738 0.40549 0.41251 0.41981 Eigenvalues --- 0.43314 0.46138 0.50369 0.50982 0.51554 Eigenvalues --- 0.54620 0.60277 0.62327 0.63931 0.71994 Eigenvalues --- 0.76773 0.90764 0.95805 1.003041000.00000 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 Eigenvalue 1 out of range, new value = 0.005711 Eigenvector: 1 R1 -0.02576 R2 -0.00307 R3 0.00336 R4 -0.00153 R5 0.02200 R6 0.01105 R7 -0.00183 R8 0.00109 R9 0.00313 R10 0.02118 R11 0.00262 R12 -0.00893 R13 0.01880 R14 0.00032 R15 0.01468 R16 -0.01174 R17 0.00131 R18 0.00810 R19 0.00217 R20 -0.00082 R21 0.02567 R22 0.02909 R23 -0.01902 R24 0.00095 R25 -0.03549 R26 0.00881 R27 -0.00367 R28 0.05827 R29 -0.01216 R30 -0.04950 R31 -0.03573 R32 -0.02389 R33 -0.02008 R34 0.00023 R35 0.01694 A1 0.01720 A2 -0.01346 A3 -0.00990 A4 0.00319 A5 0.01120 A6 -0.00747 A7 -0.00335 A8 0.00598 A9 -0.00263 A10 -0.00517 A11 -0.00761 A12 -0.03036 A13 -0.01750 A14 0.00246 A15 0.03311 A16 -0.01233 A17 0.00868 A18 -0.01592 A19 -0.00679 A20 0.02803 A21 -0.02305 A22 -0.03541 A23 0.01516 A24 0.02227 A25 0.05412 A26 -0.00255 A27 -0.02418 A28 -0.00962 A29 -0.00909 A30 -0.00848 A31 0.01465 A32 -0.06038 A33 -0.00740 A34 0.02583 A35 0.02063 A36 0.01290 A37 -0.00573 A38 0.00552 A39 -0.03915 A40 -0.00267 A41 0.00360 A42 0.02835 A43 0.00430 A44 0.02590 A45 -0.00918 A46 -0.03585 A47 0.04649 A48 0.06479 A49 -0.05915 A50 -0.00799 A51 -0.08246 A52 0.04315 A53 -0.08336 A54 0.04071 A55 0.01367 A56 -0.01980 A57 -0.00106 A58 0.02349 A59 0.01794 A60 0.00027 A61 0.04456 D1 -0.00087 D2 0.00324 D3 -0.00673 D4 -0.00261 D5 0.01918 D6 0.02329 D7 0.04412 D8 0.14033 D9 0.04830 D10 0.14451 D11 -0.06078 D12 -0.08598 D13 -0.08451 D14 -0.14932 D15 -0.17452 D16 -0.17304 D17 -0.01652 D18 -0.04842 D19 -0.01891 D20 -0.00027 D21 -0.03217 D22 -0.00266 D23 0.02065 D24 -0.01125 D25 0.01826 D26 -0.02529 D27 -0.00868 D28 0.01184 D29 -0.05267 D30 -0.03607 D31 -0.01554 D32 -0.05728 D33 -0.04067 D34 -0.02015 D35 0.05456 D36 0.07248 D37 0.04862 D38 0.04826 D39 0.06619 D40 0.04233 D41 0.03196 D42 0.04988 D43 0.02602 D44 0.08289 D45 0.06658 D46 0.07865 D47 -0.09341 D48 -0.09084 D49 -0.06499 D50 -0.11845 D51 -0.11588 D52 -0.09003 D53 -0.09529 D54 -0.09272 D55 -0.06687 D56 -0.10369 D57 -0.04514 D58 -0.06891 D59 0.08635 D60 0.03781 D61 0.07645 D62 -0.00779 D63 -0.05995 D64 -0.05838 D65 0.00104 D66 -0.05112 D67 -0.04954 D68 -0.04359 D69 -0.09576 D70 -0.09418 D71 0.00274 D72 -0.03952 D73 -0.01599 D74 0.13262 D75 0.14650 D76 0.10761 D77 -0.06058 D78 -0.06990 D79 -0.07862 D80 0.39677 D81 0.41394 D82 0.43366 D83 -0.00349 D84 -0.00069 D85 0.01745 D86 -0.05376 D87 0.02077 D88 0.02566 Cosine: 0.482 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.02233 0.11739 -0.05161 -0.04493 -0.08580 DIIS coeff's: 0.02220 -0.06630 0.08419 0.05262 -0.08742 DIIS coeff's: 0.03732 Cosine: 0.569 > 0.500 Length: 0.803 GDIIS step was calculated using 11 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.00582545 RMS(Int)= 0.00001210 Iteration 2 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86863 0.00000 0.00009 -0.00005 0.00004 2.86867 R2 2.06999 -0.00000 -0.00001 -0.00001 -0.00003 2.06996 R3 2.06583 0.00000 -0.00001 0.00001 0.00000 2.06583 R4 2.06752 -0.00001 -0.00003 -0.00001 -0.00003 2.06749 R5 2.32797 0.00007 0.00005 0.00007 0.00012 2.32809 R6 2.57978 -0.00002 0.00007 0.00001 0.00007 2.57985 R7 2.76802 0.00002 0.00001 0.00007 0.00009 2.76811 R8 1.91305 -0.00000 0.00000 0.00003 0.00003 1.91308 R9 2.92058 -0.00001 0.00002 -0.00005 -0.00003 2.92055 R10 2.89532 0.00003 0.00005 0.00012 0.00017 2.89549 R11 2.06971 -0.00000 0.00004 -0.00007 -0.00003 2.06968 R12 2.91784 0.00001 -0.00009 0.00006 -0.00003 2.91782 R13 2.64850 0.00000 -0.00011 0.00008 -0.00003 2.64848 R14 2.08476 0.00000 -0.00002 0.00000 -0.00002 2.08474 R15 2.92212 0.00000 -0.00001 0.00005 0.00005 2.92217 R16 2.68358 0.00001 -0.00002 -0.00000 -0.00002 2.68356 R17 2.08128 0.00001 0.00002 -0.00001 0.00001 2.08128 R18 2.69509 0.00001 0.00004 0.00008 0.00012 2.69522 R19 2.89508 0.00006 0.00006 -0.00002 0.00005 2.89512 R20 2.07216 -0.00002 -0.00001 -0.00004 -0.00006 2.07210 R21 2.67733 0.00003 0.00006 0.00015 0.00021 2.67754 R22 2.63899 0.00002 0.00003 0.00005 0.00008 2.63908 R23 2.08525 -0.00003 0.00001 -0.00007 -0.00005 2.08520 R24 1.83708 -0.00001 0.00001 -0.00004 -0.00003 1.83705 R25 2.73070 0.00001 0.00003 -0.00003 0.00000 2.73071 R26 2.06371 0.00001 0.00002 0.00005 0.00006 2.06377 R27 2.06887 -0.00001 0.00001 -0.00001 0.00000 2.06887 R28 3.01024 -0.00001 0.00010 -0.00001 0.00010 3.01034 R29 2.78310 -0.00000 0.00001 0.00004 0.00005 2.78315 R30 3.06672 0.00011 -0.00012 0.00017 0.00005 3.06677 R31 3.07632 0.00011 0.00003 0.00016 0.00020 3.07652 R32 1.83664 0.00006 0.00004 0.00014 0.00018 1.83682 R33 1.83699 -0.00001 0.00003 0.00000 0.00003 1.83702 R34 1.83139 -0.00000 -0.00000 -0.00002 -0.00002 1.83137 R35 1.85236 0.00003 0.00004 0.00007 0.00011 1.85247 A1 1.89969 -0.00002 -0.00007 -0.00013 -0.00020 1.89948 A2 1.89867 0.00000 0.00004 -0.00004 0.00000 1.89867 A3 1.98055 0.00001 -0.00009 0.00012 0.00003 1.98058 A4 1.87543 0.00000 0.00003 -0.00004 -0.00000 1.87543 A5 1.90023 0.00001 0.00005 0.00006 0.00010 1.90033 A6 1.90647 -0.00000 0.00005 0.00002 0.00007 1.90654 A7 2.11654 -0.00001 -0.00004 -0.00010 -0.00014 2.11640 A8 2.02446 0.00004 0.00004 0.00016 0.00020 2.02467 A9 2.14218 -0.00003 0.00000 -0.00007 -0.00006 2.14211 A10 2.11662 -0.00005 -0.00013 -0.00025 -0.00038 2.11624 A11 2.03480 0.00003 0.00013 -0.00004 0.00009 2.03489 A12 2.00957 0.00002 -0.00009 0.00005 -0.00004 2.00953 A13 1.98644 -0.00002 -0.00002 -0.00008 -0.00010 1.98634 A14 1.90264 0.00002 0.00010 0.00025 0.00035 1.90299 A15 1.91089 -0.00000 0.00000 -0.00000 0.00000 1.91089 A16 1.86850 0.00000 -0.00007 0.00000 -0.00007 1.86843 A17 1.90202 0.00001 0.00007 0.00001 0.00008 1.90210 A18 1.89088 -0.00001 -0.00009 -0.00019 -0.00028 1.89060 A19 1.88305 -0.00000 -0.00007 0.00002 -0.00005 1.88300 A20 2.00807 0.00001 -0.00002 0.00016 0.00014 2.00821 A21 1.88076 -0.00001 0.00008 -0.00023 -0.00015 1.88062 A22 1.93843 -0.00001 -0.00004 0.00007 0.00003 1.93846 A23 1.87733 0.00001 0.00002 0.00004 0.00007 1.87740 A24 1.87137 0.00000 0.00004 -0.00008 -0.00004 1.87133 A25 1.94153 0.00001 -0.00003 0.00021 0.00018 1.94170 A26 1.86086 -0.00001 -0.00004 0.00001 -0.00003 1.86083 A27 1.88287 0.00000 -0.00015 0.00000 -0.00015 1.88272 A28 1.93023 0.00000 0.00007 -0.00007 -0.00000 1.93023 A29 1.91553 -0.00001 0.00005 -0.00006 -0.00001 1.91552 A30 1.93181 0.00000 0.00010 -0.00008 0.00001 1.93182 A31 1.94551 0.00000 0.00003 0.00014 0.00017 1.94568 A32 1.98321 -0.00002 -0.00035 -0.00005 -0.00040 1.98281 A33 1.89317 -0.00001 0.00003 -0.00017 -0.00015 1.89303 A34 1.95902 0.00001 0.00021 -0.00033 -0.00011 1.95891 A35 1.81386 -0.00000 -0.00007 0.00023 0.00015 1.81401 A36 1.85755 0.00001 0.00018 0.00023 0.00040 1.85795 A37 2.02000 -0.00000 0.00009 -0.00004 0.00005 2.02005 A38 1.93317 -0.00001 -0.00005 -0.00019 -0.00023 1.93293 A39 1.90555 -0.00001 -0.00008 -0.00012 -0.00020 1.90536 A40 1.91241 0.00002 0.00004 0.00020 0.00024 1.91265 A41 1.88340 0.00001 -0.00006 0.00024 0.00018 1.88358 A42 1.91032 -0.00001 0.00009 -0.00015 -0.00007 1.91026 A43 1.91880 -0.00000 0.00005 0.00002 0.00008 1.91888 A44 1.85907 0.00005 0.00016 0.00028 0.00044 1.85951 A45 1.88475 0.00004 0.00000 -0.00020 -0.00020 1.88456 A46 1.96729 -0.00006 0.00004 -0.00057 -0.00052 1.96677 A47 1.92022 0.00002 -0.00004 0.00043 0.00038 1.92060 A48 1.92765 0.00003 -0.00007 0.00014 0.00007 1.92773 A49 1.87165 -0.00004 0.00009 0.00005 0.00014 1.87179 A50 1.89006 0.00001 -0.00002 0.00018 0.00016 1.89022 A51 2.15978 0.00011 -0.00010 0.00019 0.00008 2.15987 A52 1.98787 -0.00005 -0.00007 0.00008 0.00001 1.98788 A53 1.77442 0.00005 -0.00020 -0.00001 -0.00020 1.77421 A54 1.86429 0.00004 0.00004 0.00020 0.00024 1.86453 A55 2.06773 0.00001 0.00002 0.00005 0.00007 2.06780 A56 1.99430 -0.00001 0.00002 -0.00028 -0.00026 1.99404 A57 1.74437 -0.00003 0.00019 -0.00000 0.00019 1.74456 A58 1.93204 -0.00000 0.00004 0.00013 0.00017 1.93221 A59 1.91115 -0.00001 0.00010 -0.00027 -0.00017 1.91098 A60 1.89579 0.00000 -0.00003 -0.00002 -0.00005 1.89575 A61 1.89220 -0.00000 -0.00026 0.00012 -0.00014 1.89205 D1 1.19015 0.00000 0.00099 0.00061 0.00160 1.19175 D2 -1.95118 0.00000 0.00129 0.00044 0.00173 -1.94945 D3 -0.84836 0.00001 0.00097 0.00075 0.00172 -0.84664 D4 2.29350 0.00001 0.00127 0.00057 0.00185 2.29534 D5 -2.97432 0.00000 0.00094 0.00067 0.00161 -2.97271 D6 0.16754 0.00000 0.00124 0.00049 0.00174 0.16927 D7 2.87486 -0.00001 -0.00051 -0.00024 -0.00075 2.87411 D8 0.26925 -0.00000 -0.00032 0.00022 -0.00010 0.26915 D9 -0.26646 -0.00001 -0.00020 -0.00042 -0.00062 -0.26708 D10 -2.87207 -0.00000 -0.00001 0.00004 0.00003 -2.87204 D11 1.42056 -0.00001 -0.00008 0.00061 0.00053 1.42109 D12 -2.77835 0.00000 -0.00011 0.00074 0.00062 -2.77773 D13 -0.71265 -0.00000 -0.00016 0.00065 0.00050 -0.71215 D14 -2.24981 -0.00001 -0.00020 0.00013 -0.00007 -2.24988 D15 -0.16553 -0.00000 -0.00024 0.00026 0.00002 -0.16551 D16 1.90017 -0.00001 -0.00028 0.00018 -0.00011 1.90006 D17 -3.13064 0.00002 0.00037 0.00032 0.00069 -3.12995 D18 -0.95601 0.00001 0.00025 0.00054 0.00079 -0.95522 D19 1.13020 0.00001 0.00034 0.00038 0.00072 1.13092 D20 1.04899 0.00000 0.00031 0.00006 0.00037 1.04936 D21 -3.05956 -0.00001 0.00019 0.00027 0.00046 -3.05910 D22 -0.97335 -0.00001 0.00028 0.00011 0.00039 -0.97296 D23 -0.99255 0.00001 0.00042 0.00027 0.00069 -0.99186 D24 1.18208 -0.00000 0.00029 0.00049 0.00078 1.18286 D25 -3.01489 0.00000 0.00039 0.00033 0.00071 -3.01418 D26 3.04663 0.00000 -0.00006 -0.00049 -0.00055 3.04608 D27 0.97506 -0.00000 0.00010 -0.00060 -0.00051 0.97455 D28 -1.12731 -0.00001 0.00005 -0.00068 -0.00063 -1.12793 D29 -1.08045 -0.00001 -0.00007 -0.00044 -0.00051 -1.08096 D30 3.13116 -0.00001 0.00009 -0.00055 -0.00046 3.13070 D31 1.02880 -0.00002 0.00004 -0.00063 -0.00058 1.02821 D32 0.96841 -0.00000 -0.00007 -0.00052 -0.00059 0.96782 D33 -1.10316 -0.00000 0.00008 -0.00063 -0.00055 -1.10370 D34 3.07766 -0.00001 0.00004 -0.00071 -0.00067 3.07700 D35 -0.96625 0.00000 -0.00024 0.00048 0.00024 -0.96600 D36 1.13957 0.00001 -0.00020 0.00053 0.00033 1.13990 D37 -3.06803 0.00000 -0.00019 0.00043 0.00025 -3.06778 D38 3.10116 -0.00000 -0.00013 0.00022 0.00009 3.10125 D39 -1.07621 0.00000 -0.00010 0.00027 0.00017 -1.07604 D40 0.99938 -0.00000 -0.00008 0.00017 0.00009 0.99947 D41 1.05834 -0.00000 -0.00017 0.00025 0.00008 1.05842 D42 -3.11903 -0.00000 -0.00013 0.00029 0.00016 -3.11886 D43 -1.04344 -0.00000 -0.00012 0.00020 0.00008 -1.04335 D44 -0.24847 -0.00001 -0.00067 -0.00113 -0.00181 -0.25028 D45 1.89684 -0.00001 -0.00082 -0.00093 -0.00175 1.89510 D46 -2.33988 -0.00000 -0.00079 -0.00089 -0.00168 -2.34156 D47 0.87308 -0.00001 -0.00005 -0.00062 -0.00067 0.87242 D48 -1.36145 -0.00001 -0.00008 -0.00024 -0.00032 -1.36177 D49 2.85981 -0.00001 -0.00011 -0.00037 -0.00048 2.85933 D50 -1.19139 -0.00000 -0.00002 -0.00072 -0.00074 -1.19213 D51 2.85726 -0.00001 -0.00005 -0.00034 -0.00039 2.85687 D52 0.79533 -0.00001 -0.00008 -0.00048 -0.00056 0.79478 D53 2.95548 -0.00000 -0.00022 -0.00053 -0.00075 2.95473 D54 0.72095 -0.00001 -0.00025 -0.00015 -0.00040 0.72055 D55 -1.34098 -0.00001 -0.00028 -0.00028 -0.00056 -1.34154 D56 3.00612 -0.00001 -0.00002 -0.00149 -0.00151 3.00461 D57 -1.16403 -0.00000 -0.00004 -0.00127 -0.00131 -1.16534 D58 0.96274 -0.00001 0.00013 -0.00146 -0.00132 0.96142 D59 -0.91435 0.00001 0.00025 0.00027 0.00052 -0.91383 D60 1.33310 -0.00000 -0.00002 0.00004 0.00002 1.33312 D61 -2.94998 0.00002 0.00025 0.00028 0.00053 -2.94945 D62 -2.98449 0.00002 -0.00073 0.00000 -0.00072 -2.98521 D63 1.16444 -0.00000 -0.00067 0.00034 -0.00034 1.16410 D64 -0.94702 0.00000 -0.00065 0.00019 -0.00046 -0.94748 D65 1.07115 0.00002 -0.00066 0.00014 -0.00052 1.07063 D66 -1.06311 -0.00001 -0.00061 0.00047 -0.00013 -1.06324 D67 3.10861 0.00000 -0.00058 0.00033 -0.00025 3.10836 D68 -0.90212 0.00001 -0.00078 -0.00009 -0.00087 -0.90299 D69 -3.03638 -0.00002 -0.00072 0.00024 -0.00048 -3.03687 D70 1.13534 -0.00001 -0.00069 0.00009 -0.00060 1.13474 D71 1.03697 -0.00001 -0.00020 0.00022 0.00002 1.03699 D72 3.12190 -0.00001 -0.00036 0.00011 -0.00025 3.12165 D73 -1.07352 -0.00001 -0.00029 0.00020 -0.00009 -1.07361 D74 3.10058 -0.00000 -0.00006 0.00068 0.00062 3.10121 D75 0.99824 0.00001 0.00008 0.00083 0.00092 0.99915 D76 -1.08415 0.00002 -0.00002 0.00086 0.00084 -1.08331 D77 -2.24669 -0.00001 -0.00711 -0.00102 -0.00813 -2.25482 D78 -0.08827 -0.00004 -0.00710 -0.00177 -0.00886 -0.09713 D79 1.96775 -0.00004 -0.00711 -0.00144 -0.00855 1.95919 D80 -3.12144 0.00000 -0.00069 0.00025 -0.00043 -3.12188 D81 0.91720 -0.00001 -0.00053 0.00015 -0.00038 0.91683 D82 -0.90279 -0.00001 -0.00068 0.00010 -0.00058 -0.90337 D83 -2.96669 -0.00002 -0.00076 0.00295 0.00220 -2.96450 D84 1.12386 0.00000 -0.00052 0.00283 0.00230 1.12617 D85 -1.05311 0.00003 -0.00071 0.00316 0.00245 -1.05066 D86 -1.79699 0.00003 0.00057 -0.00276 -0.00218 -1.79917 D87 0.41785 -0.00002 0.00053 -0.00270 -0.00217 0.41568 D88 2.64464 -0.00003 0.00071 -0.00280 -0.00210 2.64255 Item Value Threshold Converged? Maximum Force 0.000112 0.002500 YES RMS Force 0.000023 0.001667 YES Maximum Displacement 0.028672 0.010000 NO RMS Displacement 0.005828 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518036 0.000000 3 O 2.400665 1.231970 0.000000 4 N 2.446526 1.365198 2.280448 0.000000 5 C 3.809632 2.466663 2.816053 1.464819 0.000000 6 C 4.691685 3.269902 3.267911 2.522304 1.545490 7 C 6.078732 4.607893 4.445102 3.835505 2.497707 8 C 6.705182 5.348603 5.462158 4.286873 2.912427 9 O 6.058234 4.840631 5.160087 3.692637 2.427669 10 C 4.793975 3.709921 4.281164 2.440762 1.532230 11 O 4.682619 3.910434 4.651210 2.774807 2.388155 12 C 7.398415 6.153487 6.417693 4.973649 3.836466 13 O 8.359034 7.197391 7.561291 5.934984 4.823131 14 P 8.762810 7.804149 8.375987 6.460729 5.615278 15 O 9.980518 9.050808 9.629022 7.703590 6.825656 16 O 7.463983 6.674177 7.414252 5.309052 4.724744 17 O 9.129054 8.222773 8.803619 6.917208 6.226024 18 O 6.196173 4.690556 4.258761 4.203391 2.867570 19 O 4.553488 3.151776 2.736297 2.983041 2.487534 20 H 1.095375 2.139578 2.771402 3.102034 4.316670 21 H 1.093189 2.137358 2.651988 3.217782 4.539200 22 H 1.094067 2.196544 3.305206 2.569117 4.021592 23 H 2.543529 2.031231 3.142434 1.012359 2.104859 24 H 4.030093 2.654707 2.681342 2.101317 1.095228 25 H 4.955094 3.712717 3.949068 2.795947 2.155282 26 H 6.812869 5.352332 5.100151 4.654788 3.448367 27 H 7.600058 6.213460 6.215885 5.224155 3.793258 28 H 5.032755 4.082726 4.784314 2.725457 2.167693 29 H 5.556257 4.854163 5.615756 3.670637 3.224140 30 H 6.831452 5.705464 6.114538 4.483157 3.604111 31 H 8.078227 6.777305 6.903802 5.699588 4.550817 32 H 7.767079 7.136976 7.978734 5.785555 5.404401 33 H 10.097521 9.173719 9.722887 7.873030 7.135869 34 H 7.155112 5.653120 5.187891 5.145822 3.769435 35 H 3.929375 2.511188 1.844518 2.697823 2.428684 6 7 8 9 10 6 C 0.000000 7 C 1.544042 0.000000 8 C 2.550702 1.546344 0.000000 9 O 2.878171 2.457737 1.426247 0.000000 10 C 2.474906 2.873493 2.407707 1.416894 0.000000 11 O 3.714057 4.148591 3.593194 2.275011 1.396540 12 C 3.255593 2.575985 1.532033 2.456651 3.107938 13 O 4.552938 3.806612 2.408689 2.868942 3.729065 14 P 5.544208 5.125716 3.764791 3.826189 4.318970 15 O 6.867878 6.307492 4.837833 4.785540 5.436715 16 O 4.988811 4.979690 3.756166 3.339909 3.337894 17 O 5.869534 5.624984 4.552756 4.895503 5.146845 18 O 2.377987 1.420079 2.439802 2.969716 3.491341 19 O 1.401514 2.429802 3.789104 4.208591 3.763614 20 H 5.370515 6.632100 7.215521 6.442208 5.251617 21 H 5.150560 6.596848 7.385035 6.890295 5.648215 22 H 4.970580 6.380407 6.805495 6.071608 4.705918 23 H 3.288035 4.508013 4.660134 3.850474 2.460312 24 H 2.165462 2.685493 3.191923 2.632769 2.145323 25 H 1.103198 2.151593 2.763767 3.171007 2.636580 26 H 2.154262 1.101368 2.180655 3.390703 3.834028 27 H 3.470732 2.160425 1.096511 1.997438 3.277833 28 H 2.688005 3.239414 2.689960 2.065517 1.103439 29 H 4.385878 4.626943 3.759997 2.403278 1.915312 30 H 3.053379 2.917396 2.197836 2.771309 2.900401 31 H 3.642125 2.783388 2.166878 3.391532 4.072125 32 H 5.722694 5.858953 4.701873 4.239193 4.050803 33 H 6.717886 6.351208 5.254218 5.681735 6.051623 34 H 3.230820 1.958205 2.656769 3.369971 4.177578 35 H 1.947519 2.988342 4.294869 4.461103 3.904938 11 12 13 14 15 11 O 0.000000 12 C 4.310121 0.000000 13 O 4.611501 1.445028 0.000000 14 P 4.930010 2.680226 1.593001 0.000000 15 O 5.818542 3.930205 2.570518 1.472778 0.000000 16 O 3.719171 3.010780 2.493160 1.622863 2.661192 17 O 5.938934 3.126494 2.586478 1.628025 2.605595 18 O 4.482772 3.793691 4.812856 6.203643 7.238363 19 O 4.859870 4.475053 5.843692 6.870595 8.217352 20 H 4.912818 8.052072 8.937294 9.367827 10.504339 21 H 5.686581 8.019132 9.079504 9.510470 10.789237 22 H 4.478600 7.328915 8.186805 8.393953 9.586161 23 H 2.402430 5.201083 5.979790 6.269805 7.450099 24 H 2.653040 4.421625 5.324088 6.258563 7.352246 25 H 3.933626 2.912429 4.240928 5.028327 6.441493 26 H 5.168360 2.696200 4.012562 5.375865 6.577027 27 H 4.263950 2.121564 2.538211 4.051393 4.861870 28 H 2.054057 2.806975 3.434183 3.745130 5.000122 29 H 0.972123 4.276055 4.270346 4.375818 5.101766 30 H 4.112440 1.092099 2.093697 2.730682 4.164745 31 H 5.339217 1.094798 2.055414 3.308126 4.460664 32 H 4.260042 3.889046 3.360067 2.166572 2.934694 33 H 6.830463 3.806547 3.102069 2.156748 2.632694 34 H 5.140918 3.958984 4.832064 6.332283 7.244654 35 H 4.781712 5.174057 6.469303 7.477385 8.784216 16 17 18 19 20 16 O 0.000000 17 O 2.489527 0.000000 18 O 6.032992 6.897332 0.000000 19 O 6.338124 7.048862 2.809593 0.000000 20 H 8.047809 9.877817 6.551459 5.255169 0.000000 21 H 8.256438 9.739092 6.728188 4.742023 1.764436 22 H 6.991575 8.711392 6.682466 5.056833 1.781138 23 H 4.941174 6.760308 4.964426 3.927006 3.135948 24 H 5.457671 7.034163 2.473919 2.813672 4.291697 25 H 4.458126 5.104542 3.321475 2.024033 5.774346 26 H 5.465746 5.626624 2.081966 2.649267 7.447905 27 H 4.346298 4.996731 2.576612 4.570789 8.023145 28 H 2.631052 4.328793 4.187617 3.986410 5.653108 29 H 3.150232 5.521355 5.049565 5.633492 5.781860 30 H 2.638840 2.826464 4.260808 4.262890 7.574991 31 H 3.937511 3.398593 3.996404 4.635500 8.778011 32 H 0.972004 2.646207 6.938748 7.027955 8.367356 33 H 3.309556 0.972108 7.598484 7.870336 10.846075 34 H 6.387281 7.075557 0.969118 3.648411 7.478165 35 H 6.813706 7.781454 2.981237 0.980283 4.512389 21 22 23 24 25 21 H 0.000000 22 H 1.783299 0.000000 23 H 3.447118 2.256681 0.000000 24 H 4.786803 4.438717 2.761600 0.000000 25 H 5.363223 5.032906 3.352233 3.056834 0.000000 26 H 7.206381 7.124154 5.357891 3.712242 2.449780 27 H 8.300398 7.754796 5.607137 3.824119 3.801692 28 H 5.806963 4.765403 2.579587 3.060313 2.372497 29 H 6.564483 5.242693 3.200417 3.517143 4.475714 30 H 7.411103 6.657692 4.622371 4.413749 2.389285 31 H 8.600336 8.076494 6.041221 5.093702 3.280633 32 H 8.543871 7.172834 5.289079 6.192518 5.101276 33 H 10.698797 9.682134 7.728819 7.908632 5.968828 34 H 7.689232 7.638065 5.867022 3.351688 4.065144 35 H 4.120331 4.592297 3.706710 2.485703 2.737361 26 27 28 29 30 26 H 0.000000 27 H 2.607679 0.000000 28 H 3.988840 3.680312 0.000000 29 H 5.596347 4.324644 2.289117 0.000000 30 H 3.068316 3.058367 2.252639 4.125952 0.000000 31 H 2.455805 2.483680 3.778871 5.357108 1.772615 32 H 6.322711 5.317373 3.249374 3.645732 3.380120 33 H 6.261092 5.557041 5.276071 6.365248 3.666822 34 H 2.304350 2.392532 4.852792 5.591988 4.628224 35 H 3.413962 5.027682 4.305270 5.649238 4.980304 31 32 33 34 35 31 H 0.000000 32 H 4.749373 0.000000 33 H 3.894600 3.389116 0.000000 34 H 4.009880 7.331508 7.684448 0.000000 35 H 5.445392 7.490745 8.634741 3.879674 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.833936 -2.294660 0.513524 2 6 0 -4.047934 -1.014848 0.292806 3 8 0 -4.616361 0.070900 0.167147 4 7 0 -2.690077 -1.147318 0.243405 5 6 0 -1.840875 -0.077339 -0.285459 6 6 0 -1.549821 1.048793 0.732213 7 6 0 -0.665481 2.103469 0.032451 8 6 0 0.616571 1.463393 -0.548776 9 8 0 0.315673 0.309416 -1.331066 10 6 0 -0.489610 -0.669908 -0.698585 11 8 0 -0.702733 -1.705585 -1.610876 12 6 0 1.694848 1.185488 0.503466 13 8 0 2.901935 0.793732 -0.187599 14 15 0 3.739133 -0.514654 0.165783 15 8 0 4.946916 -0.690839 -0.658410 16 8 0 2.592387 -1.661779 0.113219 17 8 0 4.023267 -0.473913 1.768304 18 8 0 -1.453663 2.671849 -1.003086 19 8 0 -2.684602 1.641307 1.302686 20 1 0 -5.392156 -2.528678 -0.399423 21 1 0 -5.563605 -2.126726 1.310043 22 1 0 -4.206434 -3.152075 0.774413 23 1 0 -2.330635 -2.084929 0.114726 24 1 0 -2.311919 0.357827 -1.173306 25 1 0 -0.959659 0.613205 1.556238 26 1 0 -0.394909 2.866714 0.778949 27 1 0 1.058132 2.162691 -1.268736 28 1 0 0.033374 -1.055575 0.193226 29 1 0 0.175882 -2.027454 -1.874430 30 1 0 1.397303 0.415275 1.218252 31 1 0 1.921609 2.101089 1.059198 32 1 0 2.930234 -2.501940 0.466461 33 1 0 4.941946 -0.199074 1.927943 34 1 0 -0.972342 3.423125 -1.381377 35 1 0 -3.468404 1.380530 0.774857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6529441 0.1753944 0.1570033 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1833.1288510242 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65605595 A.U. after 9 cycles Convg = 0.7557D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000128047 RMS 0.000022718 Step number 70 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.11D-01 RLast= 1.73D-02 DXMaxT set to 1.25D-01 Eigenvalues --- -0.01422 0.00000 0.00001 0.00180 0.00312 Eigenvalues --- 0.00418 0.00491 0.00646 0.00858 0.00995 Eigenvalues --- 0.01145 0.01429 0.01491 0.01569 0.02544 Eigenvalues --- 0.02903 0.03039 0.03545 0.04174 0.04556 Eigenvalues --- 0.04642 0.05010 0.05142 0.05410 0.05751 Eigenvalues --- 0.05928 0.06290 0.06427 0.06659 0.06986 Eigenvalues --- 0.07138 0.07286 0.07551 0.07946 0.08974 Eigenvalues --- 0.09261 0.10820 0.11393 0.12174 0.12409 Eigenvalues --- 0.13406 0.13578 0.14668 0.14989 0.15389 Eigenvalues --- 0.15499 0.15922 0.16053 0.16112 0.16252 Eigenvalues --- 0.16488 0.16945 0.17124 0.17788 0.19935 Eigenvalues --- 0.20200 0.20493 0.20910 0.21550 0.24166 Eigenvalues --- 0.24392 0.24842 0.25132 0.25802 0.26404 Eigenvalues --- 0.26919 0.27631 0.28192 0.32917 0.33676 Eigenvalues --- 0.34194 0.34283 0.34305 0.34362 0.34432 Eigenvalues --- 0.34574 0.34638 0.34695 0.34908 0.36557 Eigenvalues --- 0.38661 0.38842 0.41022 0.41838 0.42114 Eigenvalues --- 0.43404 0.49583 0.50672 0.50965 0.51598 Eigenvalues --- 0.54345 0.59855 0.62337 0.64051 0.71584 Eigenvalues --- 0.76693 0.91523 0.95975 1.003031000.00000 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 Eigenvalue 1 out of range, new value = 0.014218 Eigenvector: 1 R1 -0.01826 R2 -0.00244 R3 0.00457 R4 0.00038 R5 0.00667 R6 0.00755 R7 -0.01991 R8 0.00048 R9 -0.01556 R10 0.01418 R11 0.00035 R12 0.01101 R13 0.04580 R14 -0.00226 R15 0.01989 R16 -0.00753 R17 -0.00209 R18 0.00811 R19 0.00408 R20 0.00196 R21 0.01550 R22 0.02184 R23 -0.01060 R24 -0.00517 R25 -0.04811 R26 0.00904 R27 -0.00469 R28 0.13058 R29 0.00042 R30 -0.11180 R31 -0.10355 R32 -0.00573 R33 -0.00082 R34 0.00207 R35 0.00727 A1 0.04286 A2 -0.02878 A3 -0.00861 A4 0.00226 A5 0.00797 A6 -0.01493 A7 0.01942 A8 -0.00564 A9 -0.01378 A10 -0.01865 A11 -0.02509 A12 -0.00013 A13 -0.01428 A14 0.00276 A15 0.03435 A16 0.01140 A17 -0.00219 A18 -0.03439 A19 -0.01459 A20 0.03451 A21 -0.03546 A22 -0.02485 A23 0.02946 A24 0.01137 A25 0.05617 A26 0.00157 A27 -0.00094 A28 -0.01314 A29 -0.01717 A30 -0.02548 A31 0.00442 A32 -0.06339 A33 0.00096 A34 0.05439 A35 0.00945 A36 -0.00125 A37 -0.00502 A38 0.00662 A39 -0.07825 A40 0.01242 A41 0.02306 A42 0.02109 A43 0.01503 A44 0.02803 A45 -0.00033 A46 -0.06486 A47 0.03555 A48 0.07256 A49 -0.03175 A50 -0.00930 A51 -0.15837 A52 0.05138 A53 -0.12791 A54 0.04687 A55 0.03928 A56 -0.02712 A57 0.00693 A58 0.09393 A59 0.00615 A60 0.01393 A61 0.12340 D1 -0.02414 D2 -0.02848 D3 -0.03462 D4 -0.03895 D5 0.01104 D6 0.00671 D7 0.12000 D8 0.20849 D9 0.11558 D10 0.20407 D11 -0.07575 D12 -0.06856 D13 -0.08854 D14 -0.17010 D15 -0.16291 D16 -0.18289 D17 -0.02071 D18 -0.04027 D19 -0.02945 D20 -0.02328 D21 -0.04284 D22 -0.03202 D23 0.01220 D24 -0.00736 D25 0.00346 D26 -0.02870 D27 -0.01232 D28 0.00995 D29 -0.03736 D30 -0.02098 D31 0.00130 D32 -0.05165 D33 -0.03528 D34 -0.01300 D35 0.06248 D36 0.07989 D37 0.05038 D38 0.04625 D39 0.06365 D40 0.03414 D41 0.02876 D42 0.04617 D43 0.01665 D44 0.08331 D45 0.06998 D46 0.09857 D47 -0.07584 D48 -0.10128 D49 -0.06154 D50 -0.10505 D51 -0.13050 D52 -0.09076 D53 -0.05273 D54 -0.07817 D55 -0.03843 D56 -0.10808 D57 -0.04652 D58 -0.09441 D59 0.06486 D60 0.02739 D61 0.05629 D62 -0.00382 D63 -0.05321 D64 -0.02256 D65 -0.00303 D66 -0.05241 D67 -0.02177 D68 -0.04048 D69 -0.08986 D70 -0.05922 D71 0.00122 D72 -0.07606 D73 -0.03225 D74 0.05508 D75 0.07875 D76 0.03083 D77 -0.06455 D78 -0.09913 D79 -0.08913 D80 0.34172 D81 0.35422 D82 0.37977 D83 -0.00942 D84 0.00247 D85 0.00866 D86 -0.09972 D87 -0.01478 D88 0.02319 Cosine: 0.460 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.35778 -0.20830 -0.03937 0.04712 -0.10468 DIIS coeff's: 0.04863 -0.01874 -0.02507 0.17432 -0.10628 DIIS coeff's: -0.04449 -0.06930 0.33671 -0.35370 0.00538 Cosine: 0.633 > 0.500 Length: 7.483 GDIIS step was calculated using 15 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.02798457 RMS(Int)= 0.00028952 Iteration 2 RMS(Cart)= 0.00059428 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86867 -0.00002 -0.00003 -0.00005 -0.00008 2.86859 R2 2.06996 0.00001 -0.00001 0.00001 0.00001 2.06996 R3 2.06583 -0.00001 0.00002 0.00000 0.00002 2.06585 R4 2.06749 0.00000 -0.00001 0.00000 -0.00000 2.06749 R5 2.32809 -0.00002 0.00000 -0.00000 -0.00000 2.32808 R6 2.57985 -0.00005 -0.00002 -0.00001 -0.00003 2.57982 R7 2.76811 -0.00001 -0.00001 -0.00002 -0.00003 2.76807 R8 1.91308 -0.00001 0.00002 -0.00000 0.00002 1.91311 R9 2.92055 -0.00000 0.00020 -0.00001 0.00019 2.92074 R10 2.89549 -0.00002 -0.00020 -0.00003 -0.00023 2.89526 R11 2.06968 0.00001 -0.00000 0.00001 0.00001 2.06969 R12 2.91782 0.00003 0.00009 0.00003 0.00012 2.91794 R13 2.64848 -0.00000 -0.00009 -0.00000 -0.00010 2.64838 R14 2.08474 0.00000 0.00006 -0.00001 0.00005 2.08480 R15 2.92217 -0.00001 0.00017 0.00001 0.00018 2.92235 R16 2.68356 0.00003 0.00009 0.00004 0.00013 2.68369 R17 2.08128 0.00000 0.00004 -0.00002 0.00002 2.08130 R18 2.69522 0.00000 -0.00019 0.00001 -0.00018 2.69504 R19 2.89512 -0.00001 0.00028 0.00003 0.00031 2.89544 R20 2.07210 -0.00001 -0.00001 -0.00001 -0.00002 2.07209 R21 2.67754 -0.00003 0.00026 0.00001 0.00026 2.67781 R22 2.63908 -0.00002 -0.00016 -0.00006 -0.00022 2.63886 R23 2.08520 0.00001 -0.00051 -0.00004 -0.00055 2.08465 R24 1.83705 -0.00001 0.00006 -0.00001 0.00005 1.83710 R25 2.73071 -0.00005 0.00028 -0.00009 0.00019 2.73090 R26 2.06377 -0.00001 -0.00011 0.00002 -0.00009 2.06368 R27 2.06887 -0.00001 -0.00012 -0.00006 -0.00018 2.06869 R28 3.01034 -0.00013 -0.00064 -0.00001 -0.00065 3.00968 R29 2.78315 -0.00003 -0.00015 -0.00001 -0.00016 2.78299 R30 3.06677 0.00006 0.00093 0.00005 0.00099 3.06775 R31 3.07652 0.00005 0.00030 0.00001 0.00031 3.07683 R32 1.83682 -0.00005 0.00002 -0.00002 -0.00001 1.83682 R33 1.83702 -0.00003 -0.00007 -0.00001 -0.00008 1.83693 R34 1.83137 0.00000 0.00001 0.00000 0.00001 1.83138 R35 1.85247 -0.00002 0.00000 -0.00001 -0.00001 1.85246 A1 1.89948 0.00001 -0.00007 0.00008 0.00001 1.89949 A2 1.89867 -0.00000 -0.00002 -0.00001 -0.00004 1.89863 A3 1.98058 -0.00000 0.00012 -0.00004 0.00008 1.98066 A4 1.87543 0.00000 -0.00007 0.00000 -0.00007 1.87535 A5 1.90033 -0.00001 0.00009 -0.00003 0.00006 1.90039 A6 1.90654 0.00000 -0.00005 0.00000 -0.00005 1.90649 A7 2.11640 0.00002 -0.00006 -0.00001 -0.00007 2.11633 A8 2.02467 -0.00001 0.00004 -0.00004 0.00000 2.02467 A9 2.14211 -0.00001 0.00002 0.00005 0.00007 2.14219 A10 2.11624 -0.00001 -0.00003 -0.00005 -0.00008 2.11616 A11 2.03489 -0.00000 -0.00006 -0.00014 -0.00021 2.03468 A12 2.00953 0.00001 -0.00048 -0.00014 -0.00063 2.00890 A13 1.98634 0.00000 0.00028 0.00002 0.00030 1.98664 A14 1.90299 -0.00001 0.00004 0.00001 0.00006 1.90305 A15 1.91089 -0.00000 0.00020 0.00006 0.00026 1.91115 A16 1.86843 0.00001 -0.00136 -0.00006 -0.00144 1.86699 A17 1.90210 -0.00000 0.00016 0.00002 0.00019 1.90229 A18 1.89060 -0.00000 0.00069 -0.00006 0.00063 1.89123 A19 1.88300 -0.00000 -0.00021 -0.00010 -0.00033 1.88267 A20 2.00821 -0.00000 0.00034 0.00007 0.00042 2.00863 A21 1.88062 0.00000 -0.00020 0.00008 -0.00011 1.88050 A22 1.93846 -0.00000 0.00013 -0.00000 0.00014 1.93860 A23 1.87740 0.00001 -0.00008 0.00000 -0.00008 1.87732 A24 1.87133 -0.00000 -0.00002 -0.00005 -0.00007 1.87126 A25 1.94170 -0.00002 0.00039 0.00001 0.00038 1.94209 A26 1.86083 0.00001 -0.00018 -0.00003 -0.00021 1.86062 A27 1.88272 0.00001 0.00002 0.00005 0.00007 1.88279 A28 1.93023 0.00001 -0.00014 0.00003 -0.00010 1.93013 A29 1.91552 0.00001 -0.00008 -0.00006 -0.00014 1.91538 A30 1.93182 -0.00000 -0.00000 0.00000 -0.00000 1.93182 A31 1.94568 0.00002 0.00046 0.00012 0.00057 1.94624 A32 1.98281 0.00001 0.00128 0.00010 0.00138 1.98419 A33 1.89303 -0.00000 -0.00058 -0.00001 -0.00058 1.89245 A34 1.95891 -0.00002 -0.00059 -0.00016 -0.00076 1.95815 A35 1.81401 -0.00001 0.00007 -0.00011 -0.00004 1.81397 A36 1.85795 0.00002 -0.00083 0.00005 -0.00078 1.85717 A37 2.02005 0.00000 -0.00039 -0.00003 -0.00044 2.01961 A38 1.93293 -0.00001 -0.00052 -0.00001 -0.00056 1.93237 A39 1.90536 -0.00001 0.00111 0.00008 0.00120 1.90655 A40 1.91265 0.00002 -0.00018 0.00008 -0.00010 1.91255 A41 1.88358 0.00000 -0.00005 -0.00007 -0.00012 1.88346 A42 1.91026 -0.00001 -0.00012 -0.00003 -0.00015 1.91011 A43 1.91888 0.00000 -0.00022 -0.00005 -0.00027 1.91861 A44 1.85951 0.00004 -0.00077 -0.00005 -0.00082 1.85869 A45 1.88456 -0.00004 0.00065 0.00007 0.00071 1.88527 A46 1.96677 -0.00006 0.00045 -0.00026 0.00017 1.96695 A47 1.92060 0.00004 -0.00003 0.00025 0.00023 1.92083 A48 1.92773 0.00002 0.00123 0.00001 0.00123 1.92896 A49 1.87179 0.00003 -0.00230 -0.00013 -0.00243 1.86936 A50 1.89022 0.00000 -0.00013 0.00006 -0.00006 1.89016 A51 2.15987 -0.00010 0.00266 0.00002 0.00268 2.16255 A52 1.98788 -0.00002 -0.00075 -0.00007 -0.00082 1.98706 A53 1.77421 -0.00009 0.00174 0.00000 0.00175 1.77596 A54 1.86453 0.00004 0.00063 0.00004 0.00067 1.86520 A55 2.06780 0.00005 0.00008 0.00010 0.00018 2.06798 A56 1.99404 0.00000 0.00034 -0.00001 0.00033 1.99437 A57 1.74456 0.00002 -0.00195 -0.00007 -0.00203 1.74254 A58 1.93221 0.00002 -0.00158 -0.00004 -0.00161 1.93060 A59 1.91098 -0.00001 0.00042 -0.00015 0.00028 1.91125 A60 1.89575 0.00001 0.00006 0.00002 0.00008 1.89583 A61 1.89205 0.00000 -0.00016 0.00006 -0.00010 1.89196 D1 1.19175 0.00000 -0.00268 0.00020 -0.00248 1.18927 D2 -1.94945 0.00001 -0.00271 0.00017 -0.00254 -1.95199 D3 -0.84664 0.00000 -0.00254 0.00016 -0.00238 -0.84903 D4 2.29534 0.00000 -0.00257 0.00013 -0.00244 2.29290 D5 -2.97271 0.00000 -0.00254 0.00019 -0.00235 -2.97506 D6 0.16927 0.00000 -0.00257 0.00017 -0.00240 0.16687 D7 2.87411 -0.00000 -0.00017 -0.00013 -0.00030 2.87381 D8 0.26915 -0.00000 0.00116 0.00057 0.00173 0.27089 D9 -0.26708 0.00000 -0.00020 -0.00016 -0.00036 -0.26744 D10 -2.87204 0.00000 0.00113 0.00055 0.00168 -2.87036 D11 1.42109 -0.00000 -0.00076 -0.00014 -0.00089 1.42020 D12 -2.77773 0.00001 -0.00228 -0.00019 -0.00248 -2.78021 D13 -0.71215 -0.00000 -0.00131 -0.00022 -0.00153 -0.71369 D14 -2.24988 -0.00001 -0.00196 -0.00083 -0.00278 -2.25266 D15 -0.16551 0.00000 -0.00348 -0.00089 -0.00437 -0.16989 D16 1.90006 -0.00001 -0.00251 -0.00092 -0.00343 1.89663 D17 -3.12995 0.00001 0.00118 0.00023 0.00141 -3.12854 D18 -0.95522 0.00000 0.00143 0.00020 0.00163 -0.95359 D19 1.13092 0.00000 0.00148 0.00024 0.00172 1.13264 D20 1.04936 0.00001 0.00190 0.00025 0.00215 1.05151 D21 -3.05910 0.00001 0.00216 0.00022 0.00237 -3.05673 D22 -0.97296 0.00000 0.00221 0.00026 0.00246 -0.97050 D23 -0.99186 0.00001 0.00175 0.00034 0.00209 -0.98977 D24 1.18286 0.00000 0.00200 0.00031 0.00231 1.18517 D25 -3.01418 0.00000 0.00205 0.00035 0.00240 -3.01178 D26 3.04608 -0.00001 -0.00281 -0.00026 -0.00308 3.04300 D27 0.97455 -0.00000 -0.00312 -0.00022 -0.00334 0.97121 D28 -1.12793 -0.00001 -0.00343 -0.00026 -0.00369 -1.13162 D29 -1.08096 0.00000 -0.00330 -0.00027 -0.00357 -1.08453 D30 3.13070 0.00000 -0.00361 -0.00022 -0.00383 3.12687 D31 1.02821 -0.00001 -0.00392 -0.00026 -0.00418 1.02404 D32 0.96782 0.00000 -0.00347 -0.00031 -0.00378 0.96404 D33 -1.10370 0.00000 -0.00378 -0.00026 -0.00405 -1.10775 D34 3.07700 -0.00000 -0.00409 -0.00030 -0.00439 3.07260 D35 -0.96600 0.00000 0.00058 -0.00002 0.00056 -0.96545 D36 1.13990 0.00000 0.00052 0.00000 0.00052 1.14042 D37 -3.06778 0.00001 0.00043 0.00002 0.00045 -3.06733 D38 3.10125 0.00001 0.00020 -0.00004 0.00016 3.10141 D39 -1.07604 0.00000 0.00014 -0.00001 0.00013 -1.07591 D40 0.99947 0.00001 0.00005 0.00000 0.00005 0.99953 D41 1.05842 0.00001 0.00020 0.00002 0.00022 1.05864 D42 -3.11886 0.00000 0.00014 0.00005 0.00018 -3.11868 D43 -1.04335 0.00001 0.00005 0.00006 0.00011 -1.04324 D44 -0.25028 -0.00000 -0.00142 -0.00029 -0.00171 -0.25199 D45 1.89510 -0.00001 -0.00134 -0.00038 -0.00172 1.89338 D46 -2.34156 -0.00000 -0.00137 -0.00040 -0.00178 -2.34333 D47 0.87242 0.00000 -0.00226 -0.00019 -0.00244 0.86997 D48 -1.36177 0.00002 -0.00289 -0.00015 -0.00304 -1.36481 D49 2.85933 -0.00001 -0.00226 -0.00026 -0.00252 2.85681 D50 -1.19213 0.00000 -0.00219 -0.00017 -0.00236 -1.19449 D51 2.85687 0.00002 -0.00282 -0.00014 -0.00296 2.85391 D52 0.79478 -0.00001 -0.00219 -0.00025 -0.00243 0.79234 D53 2.95473 -0.00000 -0.00204 -0.00016 -0.00220 2.95253 D54 0.72055 0.00001 -0.00268 -0.00012 -0.00280 0.71775 D55 -1.34154 -0.00001 -0.00204 -0.00023 -0.00227 -1.34382 D56 3.00461 0.00000 0.00072 -0.00086 -0.00013 3.00448 D57 -1.16534 -0.00002 0.00100 -0.00085 0.00014 -1.16520 D58 0.96142 -0.00001 0.00081 -0.00091 -0.00010 0.96132 D59 -0.91383 -0.00001 0.00131 0.00027 0.00158 -0.91225 D60 1.33312 -0.00001 0.00294 0.00037 0.00330 1.33642 D61 -2.94945 -0.00001 0.00172 0.00029 0.00201 -2.94744 D62 -2.98521 -0.00003 0.00786 -0.00007 0.00780 -2.97742 D63 1.16410 0.00001 0.00560 0.00004 0.00563 1.16972 D64 -0.94748 0.00001 0.00547 -0.00005 0.00542 -0.94206 D65 1.07063 -0.00004 0.00666 -0.00017 0.00650 1.07713 D66 -1.06324 0.00000 0.00440 -0.00007 0.00433 -1.05892 D67 3.10836 0.00000 0.00427 -0.00015 0.00412 3.11248 D68 -0.90299 -0.00002 0.00736 0.00000 0.00736 -0.89563 D69 -3.03687 0.00002 0.00509 0.00011 0.00519 -3.03168 D70 1.13474 0.00002 0.00496 0.00003 0.00499 1.13973 D71 1.03699 -0.00001 0.00180 -0.00006 0.00174 1.03872 D72 3.12165 -0.00002 0.00282 -0.00001 0.00280 3.12445 D73 -1.07361 -0.00002 0.00245 -0.00013 0.00232 -1.07129 D74 3.10121 -0.00000 0.00513 0.00056 0.00568 3.10689 D75 0.99915 0.00001 0.00515 0.00057 0.00573 1.00489 D76 -1.08331 0.00001 0.00546 0.00068 0.00614 -1.07717 D77 -2.25482 0.00008 0.04891 0.00029 0.04920 -2.20563 D78 -0.09713 -0.00000 0.05065 0.00002 0.05068 -0.04645 D79 1.95919 0.00003 0.04984 0.00003 0.04986 2.00906 D80 -3.12188 -0.00001 -0.00384 -0.00045 -0.00429 -3.12616 D81 0.91683 0.00001 -0.00475 -0.00054 -0.00528 0.91154 D82 -0.90337 0.00001 -0.00345 -0.00047 -0.00392 -0.90729 D83 -2.96450 -0.00003 0.01364 -0.00083 0.01282 -2.95168 D84 1.12617 0.00004 0.01316 -0.00081 0.01235 1.13852 D85 -1.05066 -0.00001 0.01422 -0.00080 0.01341 -1.03725 D86 -1.79917 -0.00003 0.00495 -0.00027 0.00468 -1.79449 D87 0.41568 -0.00003 0.00470 -0.00033 0.00437 0.42005 D88 2.64255 0.00005 0.00361 -0.00026 0.00336 2.64591 Item Value Threshold Converged? Maximum Force 0.000128 0.002500 YES RMS Force 0.000023 0.001667 YES Maximum Displacement 0.145707 0.010000 NO RMS Displacement 0.028191 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517992 0.000000 3 O 2.400576 1.231969 0.000000 4 N 2.446473 1.365180 2.280476 0.000000 5 C 3.809492 2.466574 2.816048 1.464801 0.000000 6 C 4.691738 3.269725 3.267208 2.522619 1.545591 7 C 6.078191 4.607128 4.443614 3.835534 2.497541 8 C 6.705321 5.348374 5.461141 4.287412 2.912299 9 O 6.057665 4.840083 5.159554 3.692254 2.427211 10 C 4.794360 3.710194 4.281548 2.440697 1.532107 11 O 4.683100 3.911809 4.654253 2.774180 2.388973 12 C 7.403868 6.157959 6.420810 4.978739 3.839654 13 O 8.370483 7.206664 7.567659 5.945654 4.830429 14 P 8.745929 7.786590 8.358528 6.442761 5.593139 15 O 9.974209 9.042257 9.618140 7.696124 6.812841 16 O 7.438445 6.643637 7.380631 5.278520 4.680964 17 O 9.076813 8.178820 8.770110 6.868603 6.185304 18 O 6.194155 4.688636 4.256104 4.202683 2.867468 19 O 4.553172 3.151436 2.735592 2.983114 2.487910 20 H 1.095378 2.139551 2.770405 3.102962 4.317310 21 H 1.093198 2.137299 2.652584 3.216997 4.538647 22 H 1.094066 2.196558 3.305303 2.568952 4.021227 23 H 2.543514 2.031098 3.142234 1.012372 2.104452 24 H 4.030260 2.655303 2.682634 2.101492 1.095234 25 H 4.956478 3.713588 3.949262 2.797021 2.155306 26 H 6.812812 5.351950 5.098941 4.655113 3.448311 27 H 7.598218 6.211340 6.212798 5.223208 3.791793 28 H 5.035253 4.083886 4.784234 2.726942 2.167292 29 H 5.555603 4.854582 5.618330 3.668735 3.224441 30 H 6.840658 5.713907 6.122279 4.491288 3.609824 31 H 8.080787 6.778842 6.903866 5.701929 4.551612 32 H 7.719782 7.087429 7.929340 5.734773 5.345037 33 H 10.045057 9.131285 9.691951 7.826337 7.099731 34 H 7.152978 5.651125 5.185054 5.145159 3.769302 35 H 3.929252 2.511145 1.843988 2.698258 2.429344 6 7 8 9 10 6 C 0.000000 7 C 1.544107 0.000000 8 C 2.551170 1.546441 0.000000 9 O 2.878115 2.458214 1.426152 0.000000 10 C 2.473573 2.872927 2.407412 1.417034 0.000000 11 O 3.713651 4.149377 3.592859 2.274933 1.396424 12 C 3.259380 2.577365 1.532200 2.456087 3.108784 13 O 4.558709 3.807416 2.409526 2.872686 3.736967 14 P 5.536676 5.115728 3.746544 3.788573 4.287008 15 O 6.864044 6.298528 4.824090 4.760735 5.419767 16 O 4.971885 4.951533 3.714496 3.262104 3.275219 17 O 5.855269 5.624946 4.542043 4.850939 5.088014 18 O 2.377910 1.420149 2.439853 2.971549 3.492590 19 O 1.401463 2.429933 3.789494 4.208843 3.762632 20 H 5.370627 6.631422 7.215941 6.442803 5.254103 21 H 5.149947 6.595925 7.384679 6.889248 5.647491 22 H 4.971409 6.380600 6.806192 6.070574 4.705574 23 H 3.288888 4.508406 4.661065 3.849654 2.460086 24 H 2.165695 2.684424 3.189783 2.631087 2.145686 25 H 1.103226 2.151612 2.764348 3.170071 2.633671 26 H 2.154380 1.101376 2.180646 3.390796 3.832764 27 H 3.470501 2.160072 1.096502 1.997322 3.277506 28 H 2.684077 3.235981 2.688327 2.065310 1.103148 29 H 4.384193 4.627786 3.760120 2.405025 1.914676 30 H 3.061066 2.921681 2.198071 2.768933 2.899947 31 H 3.643027 2.782992 2.167116 3.391197 4.071310 32 H 5.696327 5.826322 4.657382 4.154890 3.971347 33 H 6.704908 6.355560 5.249712 5.646652 5.999774 34 H 3.230815 1.958325 2.656788 3.372035 4.178969 35 H 1.947407 2.987677 4.294633 4.461317 3.904919 11 12 13 14 15 11 O 0.000000 12 C 4.308884 0.000000 13 O 4.617351 1.445127 0.000000 14 P 4.883068 2.681914 1.592655 0.000000 15 O 5.789789 3.930519 2.569467 1.472694 0.000000 16 O 3.628301 3.013209 2.495073 1.623385 2.661722 17 O 5.857511 3.131822 2.586980 1.628190 2.605943 18 O 4.486874 3.794265 4.811974 6.185029 7.220899 19 O 4.860420 4.478575 5.848359 6.867338 8.215585 20 H 4.917044 8.057651 8.949011 9.346317 10.494147 21 H 5.686146 8.023870 9.089878 9.497531 10.785504 22 H 4.475958 7.335529 8.200341 8.378695 9.582888 23 H 2.398741 5.207208 5.992882 6.250088 7.443416 24 H 2.656484 4.422256 5.327267 6.228258 7.330300 25 H 3.930373 2.917224 4.248683 5.030296 6.446142 26 H 5.168202 2.696884 4.011145 5.377014 6.574777 27 H 4.263858 2.121110 2.535199 4.030605 4.842590 28 H 2.053543 2.807173 3.444806 3.724721 4.995492 29 H 0.972152 4.272208 4.274890 4.319249 5.067327 30 H 4.108354 1.092053 2.094620 2.733307 4.167083 31 H 5.337307 1.094701 2.053643 3.326810 4.471035 32 H 4.142807 3.887875 3.359984 2.165943 2.938501 33 H 6.757466 3.809455 3.100636 2.157057 2.634273 34 H 5.145235 3.958415 4.828328 6.313904 7.225120 35 H 4.783955 5.177240 6.474048 7.467935 8.777862 16 17 18 19 20 16 O 0.000000 17 O 2.487931 0.000000 18 O 5.985170 6.893232 0.000000 19 O 6.328121 7.043988 2.809504 0.000000 20 H 8.010631 9.821857 6.548982 5.254351 0.000000 21 H 8.240060 9.692692 6.726215 4.741201 1.764399 22 H 6.972790 8.652650 6.680928 5.057509 1.781180 23 H 4.910052 6.700003 4.963625 3.927547 3.137096 24 H 5.395880 6.993244 2.473011 2.815286 4.292268 25 H 4.465432 5.092761 3.321435 2.023957 5.775931 26 H 5.456430 5.647345 2.082033 2.649534 7.447453 27 H 4.294965 4.996627 2.575138 4.570428 8.021159 28 H 2.602354 4.266459 4.186140 3.982397 5.658022 29 H 3.039209 5.426008 5.055457 5.632674 5.786054 30 H 2.662810 2.810730 4.264462 4.271139 7.584262 31 H 3.957177 3.440595 3.995578 4.635988 8.780579 32 H 0.972001 2.636596 6.885712 7.009991 8.306631 33 H 3.309102 0.972063 7.602648 7.865757 10.791616 34 H 6.337462 7.080505 0.969123 3.648348 7.475422 35 H 6.792005 7.767413 2.979824 0.980280 4.511481 21 22 23 24 25 21 H 0.000000 22 H 1.783274 0.000000 23 H 3.446412 2.256416 0.000000 24 H 4.787432 4.437977 2.760311 0.000000 25 H 5.363523 5.035424 3.354392 3.056865 0.000000 26 H 7.205866 7.125167 5.358823 3.711599 2.449809 27 H 8.298358 7.753633 5.606495 3.819882 3.802239 28 H 5.807253 4.768560 2.583707 3.060146 2.366508 29 H 6.562364 5.238329 3.195580 3.521250 4.469703 30 H 7.419852 6.667572 4.630835 4.417237 2.398363 31 H 8.602006 8.080595 6.044945 5.092577 3.282266 32 H 8.508296 7.130293 5.232963 6.116055 5.099054 33 H 10.650481 9.621732 7.670198 7.874748 5.953975 34 H 7.687183 7.636475 5.866275 3.350432 4.065200 35 H 4.120112 4.592970 3.707274 2.487741 2.737707 26 27 28 29 30 26 H 0.000000 27 H 2.608109 0.000000 28 H 3.984078 3.679403 0.000000 29 H 5.595520 4.326764 2.285717 0.000000 30 H 3.072433 3.057885 2.250560 4.116080 0.000000 31 H 2.454615 2.485258 3.776188 5.353284 1.772462 32 H 6.312026 5.266041 3.199860 3.504823 3.394048 33 H 6.283997 5.566561 5.217936 6.279524 3.644597 34 H 2.304452 2.391189 4.851455 5.598738 4.630499 35 H 3.413442 5.025990 4.303013 5.650640 4.988392 31 32 33 34 35 31 H 0.000000 32 H 4.769861 0.000000 33 H 3.932055 3.382643 0.000000 34 H 4.008560 7.278843 7.699455 0.000000 35 H 5.445486 7.458790 8.622634 3.878181 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.828715 -2.296466 0.502599 2 6 0 -4.042818 -1.016678 0.281674 3 8 0 -4.611903 0.067336 0.144554 4 7 0 -2.684369 -1.147154 0.245517 5 6 0 -1.832211 -0.078939 -0.282106 6 6 0 -1.553129 1.054795 0.730619 7 6 0 -0.665778 2.107170 0.031061 8 6 0 0.622774 1.467072 -0.535850 9 8 0 0.332480 0.305415 -1.310570 10 6 0 -0.475058 -0.670864 -0.675948 11 8 0 -0.674060 -1.716952 -1.579329 12 6 0 1.696404 1.202045 0.524676 13 8 0 2.912303 0.819256 -0.156100 14 15 0 3.726484 -0.512343 0.160925 15 8 0 4.944650 -0.673020 -0.650913 16 8 0 2.567139 -1.643241 0.049710 17 8 0 3.985424 -0.536436 1.768213 18 8 0 -1.447250 2.666561 -1.014504 19 8 0 -2.694079 1.647898 1.287898 20 1 0 -5.380196 -2.535315 -0.413192 21 1 0 -5.564257 -2.125832 1.293134 22 1 0 -4.202069 -3.151904 0.771896 23 1 0 -2.322454 -2.084788 0.124035 24 1 0 -2.294891 0.349101 -1.177789 25 1 0 -0.968547 0.626323 1.562354 26 1 0 -0.403198 2.876079 0.774607 27 1 0 1.066226 2.162349 -1.258523 28 1 0 0.040574 -1.044836 0.224721 29 1 0 0.208902 -2.040512 -1.825839 30 1 0 1.400297 0.432777 1.241005 31 1 0 1.912849 2.121639 1.077730 32 1 0 2.887627 -2.496311 0.387861 33 1 0 4.903629 -0.276319 1.952995 34 1 0 -0.965041 3.416702 -1.393932 35 1 0 -3.472577 1.382730 0.754443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6546265 0.1764045 0.1575181 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1835.2835404038 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65603720 A.U. after 11 cycles Convg = 0.3273D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000708225 RMS 0.000117659 Step number 71 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.04D+00 RLast= 9.43D-02 DXMaxT set to 6.25D-02 Eigenvalues --- -0.01694 0.00000 0.00001 0.00181 0.00313 Eigenvalues --- 0.00450 0.00477 0.00644 0.00909 0.01008 Eigenvalues --- 0.01142 0.01426 0.01477 0.01567 0.02556 Eigenvalues --- 0.02950 0.03046 0.03585 0.04150 0.04506 Eigenvalues --- 0.04632 0.05018 0.05268 0.05395 0.05761 Eigenvalues --- 0.05914 0.06290 0.06338 0.06551 0.07051 Eigenvalues --- 0.07185 0.07289 0.07451 0.07938 0.08955 Eigenvalues --- 0.09462 0.10805 0.11350 0.11958 0.12331 Eigenvalues --- 0.13410 0.13625 0.14701 0.14988 0.15382 Eigenvalues --- 0.15529 0.15846 0.15965 0.16118 0.16257 Eigenvalues --- 0.16470 0.16995 0.17208 0.17792 0.19614 Eigenvalues --- 0.20134 0.20499 0.21171 0.21797 0.23092 Eigenvalues --- 0.24549 0.24931 0.25115 0.25856 0.26576 Eigenvalues --- 0.26759 0.27635 0.28336 0.32793 0.34033 Eigenvalues --- 0.34189 0.34284 0.34315 0.34340 0.34439 Eigenvalues --- 0.34493 0.34638 0.34700 0.35184 0.36324 Eigenvalues --- 0.38451 0.38924 0.41105 0.41196 0.42113 Eigenvalues --- 0.42775 0.49497 0.50686 0.50967 0.51612 Eigenvalues --- 0.54683 0.60298 0.62341 0.64624 0.71702 Eigenvalues --- 0.76727 0.91197 0.95951 1.003291000.00000 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 Eigenvalue 1 out of range, new value = 0.016941 Eigenvector: 1 R1 0.00111 R2 -0.00279 R3 0.00505 R4 0.00070 R5 -0.00806 R6 0.01406 R7 -0.02499 R8 0.00268 R9 -0.02149 R10 0.01213 R11 -0.00097 R12 0.01606 R13 0.05091 R14 -0.00343 R15 0.01910 R16 -0.00370 R17 -0.00618 R18 0.01121 R19 -0.00325 R20 0.00571 R21 0.00937 R22 0.01644 R23 -0.00168 R24 -0.00687 R25 -0.03939 R26 0.01046 R27 -0.00931 R28 0.11189 R29 0.00916 R30 -0.11082 R31 -0.10721 R32 0.01298 R33 0.01894 R34 0.00268 R35 -0.00023 A1 0.04672 A2 -0.02877 A3 -0.01238 A4 0.00439 A5 0.00546 A6 -0.01432 A7 0.02789 A8 -0.02019 A9 -0.00770 A10 -0.01658 A11 -0.02815 A12 0.00264 A13 -0.00997 A14 0.00172 A15 0.03313 A16 0.01808 A17 -0.01037 A18 -0.03500 A19 -0.01588 A20 0.03451 A21 -0.03296 A22 -0.01890 A23 0.02330 A24 0.00976 A25 0.05612 A26 0.00163 A27 0.00273 A28 -0.00917 A29 -0.01853 A30 -0.03184 A31 0.00336 A32 -0.06026 A33 0.01082 A34 0.05422 A35 0.01172 A36 -0.01555 A37 -0.00162 A38 0.01383 A39 -0.08052 A40 0.00420 A41 0.02478 A42 0.01794 A43 0.02003 A44 0.02822 A45 0.01667 A46 -0.06704 A47 0.04110 A48 0.06017 A49 -0.04317 A50 -0.00638 A51 -0.13440 A52 0.04615 A53 -0.11161 A54 0.04150 A55 0.03945 A56 -0.01522 A57 -0.01234 A58 0.11336 A59 0.00465 A60 0.01562 A61 0.14649 D1 -0.02589 D2 -0.03800 D3 -0.04104 D4 -0.05315 D5 0.00636 D6 -0.00575 D7 0.13248 D8 0.21626 D9 0.12016 D10 0.20394 D11 -0.08255 D12 -0.06484 D13 -0.08686 D14 -0.17394 D15 -0.15622 D16 -0.17824 D17 -0.02234 D18 -0.03509 D19 -0.02452 D20 -0.03088 D21 -0.04363 D22 -0.03307 D23 0.00591 D24 -0.00684 D25 0.00372 D26 -0.02373 D27 -0.01243 D28 0.01021 D29 -0.02368 D30 -0.01237 D31 0.01026 D32 -0.04427 D33 -0.03296 D34 -0.01033 D35 0.06001 D36 0.08226 D37 0.04724 D38 0.04057 D39 0.06283 D40 0.02781 D41 0.02539 D42 0.04765 D43 0.01262 D44 0.08077 D45 0.07052 D46 0.09401 D47 -0.07201 D48 -0.09890 D49 -0.04985 D50 -0.10382 D51 -0.13072 D52 -0.08167 D53 -0.04524 D54 -0.07214 D55 -0.02309 D56 -0.10589 D57 -0.04208 D58 -0.09328 D59 0.07011 D60 0.03594 D61 0.04917 D62 0.01738 D63 -0.02677 D64 -0.00229 D65 0.01706 D66 -0.02709 D67 -0.00261 D68 -0.01477 D69 -0.05892 D70 -0.03444 D71 -0.01430 D72 -0.08905 D73 -0.04004 D74 0.04346 D75 0.05873 D76 0.01075 D77 -0.05218 D78 -0.08599 D79 -0.08611 D80 0.35548 D81 0.35904 D82 0.40113 D83 0.00157 D84 0.00695 D85 0.01293 D86 -0.09002 D87 -0.00762 D88 0.02379 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.26510 0.78506 -0.32945 0.08341 -0.09799 DIIS coeff's: 0.06574 0.02612 -0.00034 -0.01660 -0.06778 DIIS coeff's: 0.04590 0.00545 0.01655 0.29483 -0.54101 DIIS coeff's: 0.29021 -0.19401 -0.21753 0.71472 -0.22793 DIIS coeff's: 0.05659 0.04295 Cosine: 0.872 > 0.500 Length: 3.627 GDIIS step was calculated using 22 of the last 28 vectors. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.202 Iteration 1 RMS(Cart)= 0.01952988 RMS(Int)= 0.00014388 Iteration 2 RMS(Cart)= 0.00026676 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86859 0.00001 0.00001 -0.00000 0.00000 2.86859 R2 2.06996 0.00000 0.00002 0.00000 0.00002 2.06998 R3 2.06585 -0.00000 -0.00002 -0.00000 -0.00003 2.06582 R4 2.06749 0.00000 0.00001 0.00000 0.00001 2.06749 R5 2.32808 -0.00002 -0.00000 -0.00000 -0.00001 2.32808 R6 2.57982 0.00000 -0.00000 0.00000 0.00000 2.57982 R7 2.76807 0.00000 0.00000 -0.00001 -0.00001 2.76807 R8 1.91311 -0.00000 -0.00002 0.00000 -0.00002 1.91309 R9 2.92074 0.00000 -0.00015 0.00000 -0.00014 2.92060 R10 2.89526 -0.00003 0.00007 0.00000 0.00007 2.89534 R11 2.06969 -0.00001 0.00000 0.00000 0.00000 2.06970 R12 2.91794 -0.00000 -0.00000 0.00000 -0.00000 2.91794 R13 2.64838 -0.00001 0.00006 -0.00000 0.00005 2.64843 R14 2.08480 -0.00002 -0.00005 -0.00000 -0.00005 2.08474 R15 2.92235 0.00008 -0.00010 0.00000 -0.00010 2.92225 R16 2.68369 -0.00000 -0.00004 0.00001 -0.00003 2.68366 R17 2.08130 -0.00000 -0.00000 -0.00000 -0.00000 2.08130 R18 2.69504 -0.00011 0.00013 -0.00000 0.00013 2.69516 R19 2.89544 0.00021 -0.00014 -0.00000 -0.00014 2.89530 R20 2.07209 -0.00000 -0.00001 0.00000 -0.00001 2.07208 R21 2.67781 -0.00013 -0.00017 -0.00000 -0.00018 2.67763 R22 2.63886 -0.00009 0.00007 0.00000 0.00007 2.63893 R23 2.08465 0.00004 0.00034 0.00000 0.00034 2.08499 R24 1.83710 0.00002 -0.00004 -0.00000 -0.00004 1.83706 R25 2.73090 0.00009 -0.00018 -0.00001 -0.00019 2.73071 R26 2.06368 0.00004 0.00005 0.00000 0.00005 2.06373 R27 2.06869 -0.00003 0.00011 -0.00000 0.00010 2.06879 R28 3.00968 0.00035 0.00030 -0.00000 0.00030 3.00998 R29 2.78299 0.00000 0.00007 -0.00000 0.00007 2.78306 R30 3.06775 0.00001 -0.00055 0.00000 -0.00055 3.06720 R31 3.07683 -0.00000 -0.00011 -0.00000 -0.00011 3.07673 R32 1.83682 0.00004 -0.00007 -0.00000 -0.00007 1.83675 R33 1.83693 0.00003 -0.00001 0.00000 -0.00000 1.83693 R34 1.83138 -0.00000 -0.00000 0.00000 -0.00000 1.83137 R35 1.85246 -0.00002 -0.00002 -0.00000 -0.00003 1.85243 A1 1.89949 0.00000 0.00002 0.00001 0.00003 1.89952 A2 1.89863 0.00000 0.00001 0.00000 0.00001 1.89864 A3 1.98066 -0.00000 -0.00006 -0.00000 -0.00007 1.98059 A4 1.87535 -0.00000 0.00006 0.00000 0.00006 1.87541 A5 1.90039 -0.00000 -0.00006 -0.00001 -0.00007 1.90032 A6 1.90649 -0.00000 0.00005 -0.00000 0.00005 1.90654 A7 2.11633 -0.00000 0.00008 0.00000 0.00008 2.11641 A8 2.02467 -0.00002 -0.00001 -0.00001 -0.00002 2.02465 A9 2.14219 0.00002 -0.00006 0.00001 -0.00006 2.14213 A10 2.11616 0.00003 -0.00007 0.00001 -0.00006 2.11610 A11 2.03468 -0.00002 0.00005 -0.00001 0.00004 2.03472 A12 2.00890 -0.00001 0.00039 -0.00001 0.00038 2.00928 A13 1.98664 0.00003 -0.00015 0.00001 -0.00014 1.98650 A14 1.90305 0.00000 0.00007 0.00000 0.00007 1.90312 A15 1.91115 -0.00000 -0.00019 0.00000 -0.00018 1.91096 A16 1.86699 -0.00001 0.00087 -0.00000 0.00088 1.86787 A17 1.90229 -0.00001 -0.00014 -0.00000 -0.00015 1.90214 A18 1.89123 -0.00001 -0.00046 -0.00002 -0.00048 1.89075 A19 1.88267 -0.00005 0.00009 -0.00001 0.00009 1.88276 A20 2.00863 -0.00000 -0.00028 0.00000 -0.00028 2.00835 A21 1.88050 0.00003 0.00017 0.00001 0.00017 1.88068 A22 1.93860 0.00004 0.00001 -0.00001 0.00000 1.93860 A23 1.87732 0.00000 0.00009 0.00000 0.00010 1.87742 A24 1.87126 -0.00001 -0.00005 -0.00000 -0.00005 1.87121 A25 1.94209 0.00002 -0.00029 -0.00000 -0.00028 1.94180 A26 1.86062 -0.00004 0.00010 0.00000 0.00010 1.86072 A27 1.88279 0.00002 0.00001 -0.00000 0.00000 1.88280 A28 1.93013 0.00003 0.00012 0.00000 0.00011 1.93025 A29 1.91538 -0.00003 0.00005 -0.00000 0.00005 1.91543 A30 1.93182 0.00000 0.00001 -0.00000 0.00001 1.93183 A31 1.94624 -0.00006 -0.00024 0.00001 -0.00022 1.94602 A32 1.98419 -0.00007 -0.00085 -0.00002 -0.00087 1.98332 A33 1.89245 0.00003 0.00036 -0.00000 0.00036 1.89280 A34 1.95815 0.00018 0.00040 0.00002 0.00042 1.95856 A35 1.81397 -0.00004 -0.00012 -0.00002 -0.00014 1.81383 A36 1.85717 -0.00005 0.00056 0.00001 0.00058 1.85775 A37 2.01961 0.00004 0.00032 -0.00001 0.00033 2.01994 A38 1.93237 0.00006 0.00024 -0.00000 0.00025 1.93262 A39 1.90655 0.00008 -0.00072 -0.00000 -0.00072 1.90583 A40 1.91255 -0.00003 0.00019 0.00001 0.00020 1.91275 A41 1.88346 -0.00009 0.00007 -0.00001 0.00006 1.88352 A42 1.91011 -0.00002 0.00003 -0.00000 0.00003 1.91013 A43 1.91861 0.00000 0.00018 0.00001 0.00019 1.91880 A44 1.85869 -0.00015 0.00057 0.00001 0.00058 1.85927 A45 1.88527 0.00048 -0.00046 0.00001 -0.00044 1.88483 A46 1.96695 0.00022 -0.00030 -0.00002 -0.00031 1.96664 A47 1.92083 -0.00032 -0.00003 -0.00000 -0.00003 1.92080 A48 1.92896 -0.00028 -0.00089 0.00002 -0.00087 1.92809 A49 1.86936 -0.00014 0.00168 -0.00001 0.00167 1.87103 A50 1.89016 0.00002 0.00010 -0.00001 0.00009 1.89025 A51 2.16255 0.00051 -0.00164 -0.00001 -0.00165 2.16090 A52 1.98706 -0.00016 0.00038 -0.00000 0.00038 1.98744 A53 1.77596 0.00071 -0.00114 0.00001 -0.00113 1.77483 A54 1.86520 -0.00018 -0.00039 0.00000 -0.00039 1.86481 A55 2.06798 -0.00012 -0.00005 0.00001 -0.00003 2.06795 A56 1.99437 0.00006 -0.00020 -0.00000 -0.00020 1.99417 A57 1.74254 -0.00026 0.00135 -0.00002 0.00133 1.74387 A58 1.93060 -0.00017 0.00101 0.00000 0.00102 1.93161 A59 1.91125 -0.00002 -0.00025 -0.00001 -0.00026 1.91099 A60 1.89583 -0.00000 -0.00001 0.00001 -0.00000 1.89583 A61 1.89196 -0.00001 0.00003 -0.00000 0.00003 1.89198 D1 1.18927 0.00001 0.00202 0.00005 0.00207 1.19133 D2 -1.95199 0.00001 0.00215 0.00005 0.00219 -1.94979 D3 -0.84903 0.00000 0.00193 0.00004 0.00198 -0.84705 D4 2.29290 0.00000 0.00206 0.00004 0.00211 2.29501 D5 -2.97506 0.00000 0.00191 0.00004 0.00195 -2.97310 D6 0.16687 0.00000 0.00204 0.00004 0.00208 0.16896 D7 2.87381 -0.00000 0.00004 0.00001 0.00006 2.87386 D8 0.27089 -0.00000 -0.00081 0.00002 -0.00079 0.27010 D9 -0.26744 -0.00000 0.00018 0.00001 0.00019 -0.26726 D10 -2.87036 -0.00000 -0.00068 0.00002 -0.00066 -2.87102 D11 1.42020 0.00001 0.00064 -0.00001 0.00063 1.42083 D12 -2.78021 0.00001 0.00170 -0.00000 0.00170 -2.77851 D13 -0.71369 -0.00000 0.00107 -0.00002 0.00106 -0.71263 D14 -2.25266 0.00000 0.00139 -0.00002 0.00137 -2.25129 D15 -0.16989 0.00001 0.00245 -0.00001 0.00244 -0.16744 D16 1.89663 -0.00001 0.00182 -0.00002 0.00180 1.89843 D17 -3.12854 -0.00002 -0.00039 0.00002 -0.00037 -3.12891 D18 -0.95359 -0.00001 -0.00050 0.00000 -0.00050 -0.95409 D19 1.13264 -0.00001 -0.00063 0.00001 -0.00062 1.13203 D20 1.05151 -0.00003 -0.00100 0.00001 -0.00098 1.05052 D21 -3.05673 -0.00002 -0.00111 -0.00000 -0.00111 -3.05784 D22 -0.97050 -0.00002 -0.00123 0.00000 -0.00123 -0.97172 D23 -0.98977 -0.00001 -0.00084 0.00003 -0.00081 -0.99059 D24 1.18517 -0.00000 -0.00096 0.00001 -0.00094 1.18423 D25 -3.01178 0.00000 -0.00108 0.00002 -0.00106 -3.01284 D26 3.04300 -0.00002 0.00155 -0.00003 0.00152 3.04452 D27 0.97121 0.00001 0.00176 -0.00002 0.00175 0.97296 D28 -1.13162 -0.00003 0.00187 -0.00003 0.00184 -1.12978 D29 -1.08453 0.00001 0.00195 -0.00002 0.00193 -1.08259 D30 3.12687 0.00003 0.00217 -0.00000 0.00216 3.12903 D31 1.02404 0.00000 0.00227 -0.00002 0.00225 1.02629 D32 0.96404 -0.00001 0.00200 -0.00003 0.00198 0.96601 D33 -1.10775 0.00002 0.00222 -0.00001 0.00220 -1.10555 D34 3.07260 -0.00002 0.00232 -0.00003 0.00230 3.07490 D35 -0.96545 -0.00003 -0.00038 0.00001 -0.00038 -0.96582 D36 1.14042 -0.00001 -0.00034 0.00001 -0.00034 1.14009 D37 -3.06733 -0.00003 -0.00028 0.00001 -0.00027 -3.06760 D38 3.10141 -0.00002 -0.00010 0.00001 -0.00009 3.10132 D39 -1.07591 -0.00000 -0.00006 0.00002 -0.00004 -1.07596 D40 0.99953 -0.00001 0.00000 0.00002 0.00002 0.99955 D41 1.05864 -0.00003 -0.00010 0.00002 -0.00008 1.05856 D42 -3.11868 -0.00001 -0.00006 0.00002 -0.00004 -3.11872 D43 -1.04324 -0.00002 0.00001 0.00002 0.00003 -1.04321 D44 -0.25199 0.00002 -0.00008 0.00001 -0.00007 -0.25206 D45 1.89338 -0.00002 -0.00016 -0.00001 -0.00016 1.89322 D46 -2.34333 -0.00001 -0.00008 -0.00000 -0.00008 -2.34341 D47 0.86997 0.00003 0.00129 -0.00001 0.00128 0.87125 D48 -1.36481 -0.00011 0.00165 -0.00002 0.00163 -1.36318 D49 2.85681 -0.00002 0.00122 -0.00003 0.00120 2.85801 D50 -1.19449 0.00005 0.00127 -0.00001 0.00126 -1.19324 D51 2.85391 -0.00009 0.00163 -0.00003 0.00160 2.85551 D52 0.79234 -0.00000 0.00121 -0.00003 0.00117 0.79352 D53 2.95253 0.00005 0.00115 -0.00001 0.00114 2.95367 D54 0.71775 -0.00009 0.00151 -0.00003 0.00149 0.71924 D55 -1.34382 -0.00000 0.00109 -0.00003 0.00106 -1.34276 D56 3.00448 -0.00002 -0.00035 -0.00008 -0.00044 3.00404 D57 -1.16520 0.00000 -0.00057 -0.00008 -0.00065 -1.16585 D58 0.96132 -0.00001 -0.00043 -0.00008 -0.00051 0.96081 D59 -0.91225 0.00001 -0.00069 0.00000 -0.00069 -0.91294 D60 1.33642 0.00002 -0.00172 0.00000 -0.00171 1.33471 D61 -2.94744 0.00002 -0.00094 0.00001 -0.00092 -2.94836 D62 -2.97742 0.00007 -0.00472 0.00000 -0.00472 -2.98213 D63 1.16972 -0.00005 -0.00309 -0.00002 -0.00311 1.16661 D64 -0.94206 -0.00000 -0.00299 0.00000 -0.00299 -0.94505 D65 1.07713 0.00005 -0.00402 -0.00001 -0.00403 1.07310 D66 -1.05892 -0.00007 -0.00239 -0.00003 -0.00242 -1.06134 D67 3.11248 -0.00002 -0.00229 -0.00001 -0.00230 3.11018 D68 -0.89563 0.00003 -0.00440 0.00000 -0.00440 -0.90003 D69 -3.03168 -0.00009 -0.00277 -0.00002 -0.00279 -3.03447 D70 1.13973 -0.00004 -0.00267 -0.00000 -0.00267 1.13706 D71 1.03872 0.00001 -0.00119 0.00000 -0.00118 1.03754 D72 3.12445 0.00009 -0.00188 -0.00001 -0.00188 3.12257 D73 -1.07129 0.00003 -0.00160 0.00000 -0.00160 -1.07289 D74 3.10689 -0.00002 -0.00339 0.00003 -0.00336 3.10352 D75 1.00489 -0.00009 -0.00331 0.00004 -0.00328 1.00161 D76 -1.07717 -0.00001 -0.00349 0.00004 -0.00346 -1.08063 D77 -2.20563 -0.00054 -0.03305 0.00002 -0.03303 -2.23865 D78 -0.04645 -0.00013 -0.03427 0.00002 -0.03426 -0.08071 D79 2.00906 -0.00034 -0.03368 0.00002 -0.03366 1.97540 D80 -3.12616 0.00009 0.00149 0.00001 0.00149 -3.12467 D81 0.91154 -0.00018 0.00214 -0.00002 0.00212 0.91367 D82 -0.90729 -0.00010 0.00120 -0.00000 0.00120 -0.90609 D83 -2.95168 0.00012 -0.00839 -0.00001 -0.00840 -2.96008 D84 1.13852 -0.00016 -0.00793 -0.00002 -0.00795 1.13057 D85 -1.03725 0.00004 -0.00872 -0.00001 -0.00873 -1.04598 D86 -1.79449 0.00031 -0.00312 0.00001 -0.00310 -1.79759 D87 0.42005 -0.00001 -0.00307 0.00001 -0.00306 0.41699 D88 2.64591 -0.00031 -0.00227 0.00001 -0.00227 2.64364 Item Value Threshold Converged? Maximum Force 0.000708 0.002500 YES RMS Force 0.000118 0.001667 YES Maximum Displacement 0.100876 0.010000 NO RMS Displacement 0.019510 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517993 0.000000 3 O 2.400625 1.231965 0.000000 4 N 2.446460 1.365181 2.280437 0.000000 5 C 3.809463 2.466532 2.815893 1.464799 0.000000 6 C 4.691689 3.269802 3.267544 2.522437 1.545514 7 C 6.078287 4.607313 4.443996 3.835472 2.497559 8 C 6.705107 5.348295 5.461255 4.287109 2.912240 9 O 6.057782 4.840168 5.159434 3.692440 2.427375 10 C 4.794100 3.709982 4.281146 2.440789 1.532146 11 O 4.682604 3.910820 4.652187 2.774480 2.388426 12 C 7.401087 6.155562 6.418912 4.976113 3.837826 13 O 8.363978 7.201248 7.563650 5.939558 4.826009 14 P 8.759379 7.799972 8.371296 6.456522 5.608898 15 O 9.979548 9.048564 9.625422 7.701873 6.821355 16 O 7.457514 6.665638 7.404334 5.300468 4.711221 17 O 9.116671 8.212351 8.795983 6.905207 6.215442 18 O 6.194613 4.689068 4.256652 4.202804 2.867409 19 O 4.553073 3.151414 2.735926 2.982836 2.487646 20 H 1.095388 2.139581 2.771252 3.102142 4.316583 21 H 1.093185 2.137297 2.652046 3.217604 4.538994 22 H 1.094071 2.196518 3.305200 2.569031 4.021434 23 H 2.543427 2.031117 3.142269 1.012361 2.104683 24 H 4.029924 2.654753 2.681556 2.101360 1.095237 25 H 4.956093 3.713431 3.949441 2.796669 2.155350 26 H 6.812798 5.352062 5.099335 4.654970 3.448309 27 H 7.598836 6.212075 6.213792 5.223563 3.792357 28 H 5.034208 4.083530 4.784458 2.726420 2.167608 29 H 5.555824 4.854200 5.616564 3.669844 3.224242 30 H 6.835835 5.709294 6.117828 4.486884 3.606419 31 H 8.079647 6.778105 6.903696 5.700853 4.551150 32 H 7.754374 7.122940 7.964331 5.770956 5.386204 33 H 10.085120 9.163765 9.716027 7.861602 7.126632 34 H 7.153500 5.651594 5.185579 5.145365 3.769397 35 H 3.929454 2.511320 1.844435 2.698152 2.429014 6 7 8 9 10 6 C 0.000000 7 C 1.544105 0.000000 8 C 2.550879 1.546389 0.000000 9 O 2.878153 2.458037 1.426219 0.000000 10 C 2.474346 2.873347 2.407636 1.416940 0.000000 11 O 3.713836 4.148937 3.593054 2.274938 1.396462 12 C 3.257183 2.576530 1.532125 2.456423 3.108463 13 O 4.555233 3.806899 2.409002 2.870318 3.732290 14 P 5.542458 5.122702 3.758918 3.813976 4.309294 15 O 6.866703 6.304178 4.832749 4.776484 5.430991 16 O 4.983501 4.970621 3.742649 3.314923 3.318140 17 O 5.867268 5.626477 4.550394 4.882247 5.129971 18 O 2.377987 1.420131 2.439892 2.970731 3.492002 19 O 1.401491 2.429955 3.789304 4.208747 3.763162 20 H 5.370437 6.631373 7.215126 6.441729 5.252133 21 H 5.150499 6.596390 7.384984 6.889836 5.648115 22 H 4.970824 6.380384 6.805897 6.071274 4.705974 23 H 3.288469 4.508270 4.660708 3.850186 2.460345 24 H 2.165520 2.684713 3.190568 2.631750 2.145366 25 H 1.103198 2.151663 2.764045 3.170593 2.635371 26 H 2.154380 1.101374 2.180634 3.390795 3.833571 27 H 3.470602 2.160286 1.096496 1.997269 3.277606 28 H 2.686408 3.238132 2.689405 2.065386 1.103331 29 H 4.385208 4.627445 3.760204 2.404070 1.915087 30 H 3.056453 2.919047 2.197809 2.770102 2.900182 31 H 3.642494 2.783192 2.167068 3.391452 4.071941 32 H 5.714561 5.848566 4.687503 4.212193 4.025882 33 H 6.716094 6.354089 5.253742 5.671269 6.036803 34 H 3.230844 1.958307 2.657151 3.371476 4.178591 35 H 1.947438 2.987633 4.294422 4.461012 3.904944 11 12 13 14 15 11 O 0.000000 12 C 4.309788 0.000000 13 O 4.613894 1.445029 0.000000 14 P 4.915206 2.680795 1.592814 0.000000 15 O 5.808531 3.930160 2.569945 1.472730 0.000000 16 O 3.690356 3.011021 2.493826 1.623095 2.661475 17 O 5.914444 3.129095 2.586686 1.628133 2.605759 18 O 4.484530 3.793956 4.812536 6.197785 7.231988 19 O 4.859988 4.476537 5.845567 6.870231 8.216907 20 H 4.913752 8.054320 8.941761 9.362269 10.501285 21 H 5.686351 8.021894 9.084409 9.508748 10.789618 22 H 4.477686 7.332256 8.192895 8.391539 9.586819 23 H 2.400802 5.204245 5.985623 6.265561 7.449136 24 H 2.654384 4.421613 5.324953 6.248897 7.344125 25 H 3.932255 2.914509 4.244083 5.029880 6.443529 26 H 5.168307 2.696347 4.011883 5.376260 6.575953 27 H 4.263710 2.121478 2.537078 4.044461 4.854644 28 H 2.053851 2.807327 3.438580 3.739623 4.999120 29 H 0.972129 4.274784 4.272342 4.357595 5.089702 30 H 4.110760 1.092079 2.093941 2.731474 4.165383 31 H 5.338582 1.094755 2.054826 3.314280 4.464320 32 H 4.223072 3.888164 3.359989 2.166347 2.936126 33 H 6.808406 3.808476 3.101556 2.156822 2.633179 34 H 5.143113 3.958965 4.830903 6.326570 7.237731 35 H 4.782632 5.175236 6.471016 7.475047 8.782078 16 17 18 19 20 16 O 0.000000 17 O 2.489061 0.000000 18 O 6.017944 6.897429 0.000000 19 O 6.335029 7.049671 2.809647 0.000000 20 H 8.037201 9.863626 6.549537 5.254743 0.000000 21 H 8.253209 9.729182 6.726572 4.741492 1.764433 22 H 6.987629 8.697320 6.681354 5.056570 1.781147 23 H 4.932905 6.745135 4.963905 3.927033 3.135831 24 H 5.438149 7.022855 2.473142 2.814441 4.291494 25 H 4.460417 5.103362 3.321505 2.023920 5.775238 26 H 5.462417 5.634468 2.082020 2.649563 7.447495 27 H 4.329738 4.997369 2.575993 4.570704 8.021362 28 H 2.622150 4.311188 4.187180 3.984708 5.655059 29 H 3.114548 5.491719 5.052215 5.633122 5.782741 30 H 2.645236 2.822753 4.262240 4.266197 7.578928 31 H 3.943290 3.412747 3.996070 4.635704 8.779024 32 H 0.971965 2.642900 6.922169 7.022521 8.349970 33 H 3.309408 0.972061 7.601060 7.871396 10.832315 34 H 6.371832 7.078341 0.969122 3.648317 7.476101 35 H 6.807231 7.779549 2.979880 0.980266 4.512333 21 22 23 24 25 21 H 0.000000 22 H 1.783297 0.000000 23 H 3.447040 2.256652 0.000000 24 H 4.786781 4.438407 2.760975 0.000000 25 H 5.364171 5.034198 3.353523 3.056853 0.000000 26 H 7.206325 7.124553 5.358476 3.711711 2.449871 27 H 8.299280 7.754187 5.606828 3.821636 3.801983 28 H 5.807883 4.767261 2.581822 3.060241 2.370052 29 H 6.563664 5.241143 3.198407 3.518748 4.473269 30 H 7.415789 6.662458 4.626524 4.414893 2.393020 31 H 8.601782 8.078686 6.043333 5.092928 3.281371 32 H 8.535261 7.162031 5.273360 6.168665 5.100680 33 H 10.688441 9.667642 7.714137 7.899329 5.966873 34 H 7.687505 7.637020 5.866706 3.350878 4.065230 35 H 4.120349 4.592556 3.707104 2.486537 2.737696 26 27 28 29 30 26 H 0.000000 27 H 2.607955 0.000000 28 H 3.986982 3.679975 0.000000 29 H 5.596143 4.325503 2.287739 0.000000 30 H 3.069855 3.058139 2.251857 4.121986 0.000000 31 H 2.455152 2.484632 3.777995 5.355842 1.772582 32 H 6.319015 5.300807 3.234018 3.600632 3.383426 33 H 6.269765 5.560594 5.259733 6.338437 3.661271 34 H 2.304267 2.392397 4.852674 5.595407 4.629256 35 H 3.413396 5.026439 4.304530 5.649848 4.983597 31 32 33 34 35 31 H 0.000000 32 H 4.755357 0.000000 33 H 3.907641 3.386819 0.000000 34 H 4.009446 7.315229 7.690237 0.000000 35 H 5.445192 7.481366 8.633478 3.878095 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.833853 -2.293870 0.509731 2 6 0 -4.047150 -1.014546 0.288981 3 8 0 -4.615166 0.070893 0.158917 4 7 0 -2.689145 -1.147095 0.244593 5 6 0 -1.838320 -0.078274 -0.283946 6 6 0 -1.551053 1.050661 0.731730 7 6 0 -0.665677 2.104211 0.031444 8 6 0 0.618377 1.463688 -0.544970 9 8 0 0.320974 0.306569 -1.323897 10 6 0 -0.485185 -0.671216 -0.690047 11 8 0 -0.693594 -1.710981 -1.598651 12 6 0 1.695541 1.190825 0.509863 13 8 0 2.905510 0.802182 -0.177916 14 15 0 3.735707 -0.513490 0.163893 15 8 0 4.945694 -0.685038 -0.657956 16 8 0 2.584730 -1.655828 0.094948 17 8 0 4.014039 -0.492355 1.767920 18 8 0 -1.451804 2.669282 -1.007533 19 8 0 -2.687784 1.643621 1.297785 20 1 0 -5.389191 -2.529736 -0.404513 21 1 0 -5.566049 -2.124310 1.303578 22 1 0 -4.207214 -3.150777 0.774351 23 1 0 -2.329420 -2.084930 0.118349 24 1 0 -2.306110 0.354410 -1.174732 25 1 0 -0.962723 0.617724 1.558458 26 1 0 -0.397489 2.869625 0.776589 27 1 0 1.060247 2.161095 -1.266551 28 1 0 0.035341 -1.052361 0.205006 29 1 0 0.186466 -2.034043 -1.855870 30 1 0 1.398817 0.420970 1.225345 31 1 0 1.918702 2.107944 1.064463 32 1 0 2.917508 -2.499740 0.443931 33 1 0 4.932816 -0.221951 1.934151 34 1 0 -0.970434 3.420284 -1.386316 35 1 0 -3.469732 1.382174 0.767574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6537922 0.1756663 0.1571290 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1833.7717367253 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65605540 A.U. after 10 cycles Convg = 0.9350D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000129873 RMS 0.000021856 Step number 72 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.33D-01 RLast= 6.25D-02 DXMaxT set to 8.84D-02 Eigenvalues --- -0.03156 0.00000 0.00001 0.00173 0.00328 Eigenvalues --- 0.00408 0.00475 0.00632 0.00909 0.01009 Eigenvalues --- 0.01153 0.01404 0.01499 0.01571 0.02511 Eigenvalues --- 0.02960 0.03066 0.03590 0.04124 0.04393 Eigenvalues --- 0.04602 0.05021 0.05282 0.05353 0.05704 Eigenvalues --- 0.05907 0.06314 0.06343 0.06441 0.07054 Eigenvalues --- 0.07175 0.07320 0.07512 0.07946 0.08853 Eigenvalues --- 0.09277 0.10409 0.11301 0.11955 0.12257 Eigenvalues --- 0.13411 0.13614 0.14756 0.14907 0.15402 Eigenvalues --- 0.15559 0.15889 0.15967 0.16110 0.16255 Eigenvalues --- 0.16472 0.17068 0.17198 0.17830 0.19836 Eigenvalues --- 0.20044 0.20648 0.20743 0.21996 0.23093 Eigenvalues --- 0.24474 0.25015 0.25100 0.25872 0.26477 Eigenvalues --- 0.26803 0.27669 0.28277 0.32323 0.33912 Eigenvalues --- 0.34194 0.34264 0.34313 0.34346 0.34429 Eigenvalues --- 0.34530 0.34634 0.34697 0.35126 0.35869 Eigenvalues --- 0.38474 0.38942 0.41066 0.41284 0.42176 Eigenvalues --- 0.42668 0.48516 0.50667 0.50968 0.51562 Eigenvalues --- 0.54012 0.60518 0.62347 0.64833 0.71767 Eigenvalues --- 0.76794 0.91219 0.96081 1.003221000.00000 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 Eigenvalue 1 out of range, new value = 0.031556 Eigenvector: 1 R1 0.00479 R2 -0.00328 R3 0.00661 R4 0.00256 R5 -0.01514 R6 0.01598 R7 -0.03447 R8 0.00359 R9 -0.03062 R10 0.01453 R11 -0.00523 R12 0.02390 R13 0.07402 R14 -0.00469 R15 0.02621 R16 -0.00441 R17 -0.01041 R18 0.01630 R19 -0.01243 R20 0.00957 R21 0.00994 R22 0.01945 R23 0.00045 R24 -0.00909 R25 -0.05230 R26 0.01318 R27 -0.01234 R28 0.13884 R29 0.01578 R30 -0.14769 R31 -0.14911 R32 0.01927 R33 0.02770 R34 0.00386 R35 -0.00383 A1 0.05579 A2 -0.03529 A3 -0.01347 A4 0.00561 A5 0.00409 A6 -0.01547 A7 0.03822 A8 -0.03400 A9 -0.00421 A10 -0.01123 A11 -0.03638 A12 0.01518 A13 -0.01285 A14 0.00452 A15 0.03908 A16 0.02167 A17 -0.01456 A18 -0.04057 A19 -0.02277 A20 0.04436 A21 -0.03975 A22 -0.01318 A23 0.02366 A24 0.00673 A25 0.07042 A26 -0.00061 A27 0.00699 A28 -0.01197 A29 -0.02256 A30 -0.04108 A31 -0.00063 A32 -0.06237 A33 0.01625 A34 0.05884 A35 0.02209 A36 -0.02910 A37 -0.00570 A38 0.02000 A39 -0.09258 A40 -0.00573 A41 0.03588 A42 0.01742 A43 0.02560 A44 0.02694 A45 0.02248 A46 -0.07323 A47 0.04820 A48 0.07012 A49 -0.06403 A50 -0.00306 A51 -0.14419 A52 0.05779 A53 -0.11821 A54 0.04679 A55 0.04518 A56 -0.02384 A57 -0.02147 A58 0.15436 A59 0.00226 A60 0.01905 A61 0.19911 D1 -0.02609 D2 -0.04701 D3 -0.04411 D4 -0.06502 D5 0.01019 D6 -0.01073 D7 0.16019 D8 0.22110 D9 0.13892 D10 0.19984 D11 -0.08017 D12 -0.05780 D13 -0.08146 D14 -0.15494 D15 -0.13256 D16 -0.15622 D17 -0.02590 D18 -0.02953 D19 -0.02147 D20 -0.03867 D21 -0.04231 D22 -0.03424 D23 0.00493 D24 0.00129 D25 0.00935 D26 -0.03305 D27 -0.03161 D28 -0.00227 D29 -0.03259 D30 -0.03115 D31 -0.00181 D32 -0.05911 D33 -0.05767 D34 -0.02833 D35 0.06916 D36 0.09486 D37 0.05002 D38 0.03818 D39 0.06388 D40 0.01904 D41 0.02328 D42 0.04898 D43 0.00415 D44 0.07322 D45 0.06584 D46 0.09109 D47 -0.08161 D48 -0.10965 D49 -0.04600 D50 -0.11794 D51 -0.14598 D52 -0.08233 D53 -0.04316 D54 -0.07120 D55 -0.00755 D56 -0.11439 D57 -0.03622 D58 -0.10069 D59 0.08154 D60 0.04494 D61 0.05026 D62 0.05589 D63 -0.00092 D64 0.01849 D65 0.05895 D66 0.00214 D67 0.02155 D68 0.02017 D69 -0.03664 D70 -0.01723 D71 -0.01276 D72 -0.09174 D73 -0.02975 D74 0.03118 D75 0.03938 D76 -0.01782 D77 -0.04544 D78 -0.07682 D79 -0.07962 D80 0.30376 D81 0.29776 D82 0.35061 D83 0.00867 D84 0.00050 D85 0.02122 D86 -0.12858 D87 -0.03294 D88 -0.00578 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.86829 -0.10140 0.28385 -0.04426 -0.02116 DIIS coeff's: -0.00772 0.04249 -0.00624 -0.05588 0.04172 DIIS coeff's: 0.04072 -0.04041 Cosine: 0.922 > 0.500 Length: 1.046 GDIIS step was calculated using 12 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00624698 RMS(Int)= 0.00001493 Iteration 2 RMS(Cart)= 0.00002930 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86859 0.00001 0.00007 -0.00006 0.00001 2.86860 R2 2.06998 0.00000 -0.00001 0.00002 0.00002 2.07000 R3 2.06582 -0.00000 -0.00000 -0.00001 -0.00002 2.06580 R4 2.06749 0.00000 -0.00001 0.00002 0.00001 2.06750 R5 2.32808 -0.00001 -0.00001 -0.00001 -0.00002 2.32805 R6 2.57982 -0.00000 0.00002 -0.00004 -0.00002 2.57980 R7 2.76807 -0.00000 -0.00000 -0.00001 -0.00002 2.76805 R8 1.91309 0.00000 -0.00001 0.00000 -0.00000 1.91308 R9 2.92060 0.00001 -0.00005 -0.00002 -0.00007 2.92053 R10 2.89534 -0.00001 0.00004 -0.00001 0.00003 2.89536 R11 2.06970 -0.00000 -0.00000 0.00000 0.00000 2.06970 R12 2.91794 0.00001 -0.00001 0.00006 0.00004 2.91798 R13 2.64843 -0.00001 0.00001 0.00002 0.00002 2.64846 R14 2.08474 -0.00001 -0.00003 -0.00000 -0.00003 2.08471 R15 2.92225 0.00001 -0.00006 -0.00000 -0.00007 2.92218 R16 2.68366 0.00000 -0.00002 0.00002 -0.00000 2.68366 R17 2.08130 -0.00001 0.00000 -0.00000 -0.00000 2.08129 R18 2.69516 -0.00002 0.00004 -0.00001 0.00004 2.69520 R19 2.89530 0.00003 -0.00006 0.00006 0.00001 2.89530 R20 2.07208 0.00000 0.00001 -0.00001 -0.00000 2.07207 R21 2.67763 -0.00004 -0.00004 -0.00001 -0.00005 2.67758 R22 2.63893 -0.00001 0.00004 -0.00002 0.00002 2.63895 R23 2.08499 0.00003 0.00015 -0.00001 0.00014 2.08514 R24 1.83706 0.00000 -0.00002 -0.00001 -0.00003 1.83703 R25 2.73071 -0.00001 -0.00002 -0.00008 -0.00010 2.73061 R26 2.06373 0.00001 0.00002 -0.00000 0.00001 2.06375 R27 2.06879 -0.00001 0.00004 -0.00001 0.00003 2.06881 R28 3.00998 0.00006 0.00012 -0.00012 0.00001 3.00999 R29 2.78306 0.00001 0.00004 -0.00002 0.00002 2.78308 R30 3.06720 0.00001 -0.00021 0.00005 -0.00016 3.06704 R31 3.07673 -0.00000 -0.00004 0.00006 0.00002 3.07674 R32 1.83675 0.00002 0.00003 -0.00004 -0.00001 1.83673 R33 1.83693 0.00002 0.00004 -0.00002 0.00002 1.83695 R34 1.83137 -0.00000 -0.00000 -0.00000 -0.00000 1.83137 R35 1.85243 -0.00001 -0.00001 -0.00002 -0.00002 1.85241 A1 1.89952 0.00000 -0.00005 0.00006 0.00001 1.89954 A2 1.89864 0.00000 0.00002 0.00000 0.00003 1.89866 A3 1.98059 -0.00000 -0.00003 0.00000 -0.00002 1.98057 A4 1.87541 -0.00000 0.00002 0.00001 0.00003 1.87544 A5 1.90032 -0.00000 0.00001 -0.00008 -0.00008 1.90025 A6 1.90654 -0.00000 0.00002 0.00001 0.00003 1.90657 A7 2.11641 0.00000 0.00003 0.00003 0.00006 2.11647 A8 2.02465 -0.00001 0.00001 -0.00003 -0.00002 2.02463 A9 2.14213 0.00001 -0.00004 0.00000 -0.00004 2.14209 A10 2.11610 0.00002 -0.00011 0.00013 0.00002 2.11613 A11 2.03472 -0.00001 0.00008 -0.00004 0.00004 2.03476 A12 2.00928 -0.00001 0.00017 -0.00000 0.00017 2.00945 A13 1.98650 0.00002 -0.00007 0.00003 -0.00004 1.98646 A14 1.90312 -0.00001 0.00009 -0.00009 -0.00001 1.90311 A15 1.91096 -0.00000 -0.00012 0.00000 -0.00012 1.91085 A16 1.86787 -0.00000 0.00038 0.00008 0.00046 1.86833 A17 1.90214 -0.00000 -0.00007 -0.00002 -0.00009 1.90205 A18 1.89075 -0.00000 -0.00021 0.00000 -0.00021 1.89055 A19 1.88276 -0.00001 0.00006 0.00001 0.00007 1.88283 A20 2.00835 0.00000 -0.00015 -0.00001 -0.00016 2.00819 A21 1.88068 0.00000 0.00007 0.00000 0.00007 1.88075 A22 1.93860 0.00001 0.00006 -0.00007 -0.00001 1.93859 A23 1.87742 -0.00000 0.00002 0.00002 0.00005 1.87747 A24 1.87121 -0.00000 -0.00006 0.00004 -0.00002 1.87119 A25 1.94180 -0.00001 -0.00016 0.00002 -0.00014 1.94167 A26 1.86072 -0.00000 0.00006 -0.00001 0.00004 1.86077 A27 1.88280 0.00000 -0.00003 0.00005 0.00002 1.88282 A28 1.93025 0.00001 0.00009 -0.00005 0.00004 1.93028 A29 1.91543 -0.00000 0.00003 -0.00000 0.00003 1.91546 A30 1.93183 -0.00000 -0.00000 0.00001 0.00001 1.93184 A31 1.94602 -0.00000 -0.00009 -0.00002 -0.00011 1.94591 A32 1.98332 -0.00002 -0.00042 0.00002 -0.00040 1.98292 A33 1.89280 0.00001 0.00022 -0.00006 0.00015 1.89295 A34 1.95856 0.00003 0.00012 0.00007 0.00019 1.95876 A35 1.81383 -0.00001 -0.00003 -0.00006 -0.00009 1.81374 A36 1.85775 -0.00000 0.00026 0.00004 0.00030 1.85805 A37 2.01994 0.00001 0.00015 0.00004 0.00019 2.02013 A38 1.93262 0.00001 0.00005 0.00005 0.00011 1.93273 A39 1.90583 0.00001 -0.00033 -0.00004 -0.00037 1.90546 A40 1.91275 -0.00000 0.00012 0.00002 0.00015 1.91289 A41 1.88352 -0.00001 0.00004 -0.00001 0.00003 1.88355 A42 1.91013 -0.00001 0.00001 -0.00005 -0.00004 1.91009 A43 1.91880 0.00001 0.00010 0.00003 0.00013 1.91893 A44 1.85927 -0.00001 0.00027 0.00004 0.00031 1.85958 A45 1.88483 0.00009 -0.00020 0.00010 -0.00009 1.88474 A46 1.96664 0.00004 -0.00020 -0.00003 -0.00022 1.96642 A47 1.92080 -0.00006 0.00005 -0.00008 -0.00003 1.92076 A48 1.92809 -0.00007 -0.00028 -0.00005 -0.00032 1.92777 A49 1.87103 -0.00001 0.00063 0.00006 0.00069 1.87172 A50 1.89025 0.00001 0.00002 -0.00000 0.00002 1.89027 A51 2.16090 0.00005 -0.00059 0.00002 -0.00057 2.16033 A52 1.98744 -0.00003 0.00012 -0.00002 0.00010 1.98754 A53 1.77483 0.00013 -0.00046 -0.00005 -0.00051 1.77432 A54 1.86481 -0.00003 -0.00006 0.00005 -0.00001 1.86480 A55 2.06795 -0.00001 -0.00000 0.00013 0.00013 2.06808 A56 1.99417 0.00001 -0.00001 -0.00008 -0.00009 1.99408 A57 1.74387 -0.00006 0.00039 -0.00002 0.00037 1.74424 A58 1.93161 -0.00003 0.00040 0.00011 0.00051 1.93213 A59 1.91099 -0.00001 -0.00002 -0.00005 -0.00007 1.91092 A60 1.89583 -0.00000 0.00000 0.00001 0.00001 1.89583 A61 1.89198 -0.00000 -0.00000 0.00001 0.00001 1.89199 D1 1.19133 0.00001 0.00045 0.00069 0.00114 1.19247 D2 -1.94979 0.00001 0.00051 0.00071 0.00123 -1.94857 D3 -0.84705 0.00000 0.00043 0.00065 0.00108 -0.84597 D4 2.29501 0.00000 0.00050 0.00067 0.00117 2.29618 D5 -2.97310 0.00000 0.00041 0.00063 0.00104 -2.97207 D6 0.16896 0.00000 0.00047 0.00065 0.00112 0.17008 D7 2.87386 0.00000 -0.00005 -0.00006 -0.00011 2.87375 D8 0.27010 -0.00000 -0.00038 -0.00025 -0.00063 0.26947 D9 -0.26726 0.00000 0.00002 -0.00004 -0.00002 -0.26728 D10 -2.87102 0.00000 -0.00031 -0.00023 -0.00054 -2.87156 D11 1.42083 0.00000 0.00044 -0.00007 0.00037 1.42120 D12 -2.77851 0.00001 0.00093 -0.00001 0.00092 -2.77759 D13 -0.71263 -0.00000 0.00066 -0.00006 0.00060 -0.71203 D14 -2.25129 0.00000 0.00074 0.00011 0.00084 -2.25045 D15 -0.16744 0.00001 0.00123 0.00016 0.00139 -0.16605 D16 1.89843 -0.00000 0.00096 0.00011 0.00107 1.89950 D17 -3.12891 -0.00001 -0.00007 -0.00019 -0.00026 -3.12917 D18 -0.95409 -0.00000 -0.00005 -0.00027 -0.00032 -0.95441 D19 1.13203 -0.00000 -0.00017 -0.00022 -0.00039 1.13163 D20 1.05052 -0.00001 -0.00040 -0.00014 -0.00054 1.04998 D21 -3.05784 -0.00000 -0.00038 -0.00023 -0.00060 -3.05845 D22 -0.97172 -0.00000 -0.00050 -0.00018 -0.00067 -0.97240 D23 -0.99059 -0.00000 -0.00033 -0.00018 -0.00050 -0.99109 D24 1.18423 0.00000 -0.00030 -0.00026 -0.00057 1.18366 D25 -3.01284 0.00000 -0.00042 -0.00021 -0.00064 -3.01347 D26 3.04452 -0.00000 0.00064 0.00015 0.00078 3.04531 D27 0.97296 -0.00000 0.00076 0.00015 0.00092 0.97388 D28 -1.12978 -0.00001 0.00077 0.00013 0.00090 -1.12888 D29 -1.08259 0.00001 0.00084 0.00017 0.00101 -1.08158 D30 3.12903 0.00001 0.00097 0.00018 0.00115 3.13018 D31 1.02629 0.00000 0.00097 0.00016 0.00113 1.02742 D32 0.96601 0.00000 0.00085 0.00020 0.00105 0.96706 D33 -1.10555 0.00001 0.00098 0.00020 0.00118 -1.10436 D34 3.07490 -0.00000 0.00098 0.00018 0.00116 3.07606 D35 -0.96582 -0.00000 -0.00017 0.00003 -0.00013 -0.96595 D36 1.14009 0.00000 -0.00011 -0.00003 -0.00014 1.13995 D37 -3.06760 -0.00000 -0.00009 -0.00000 -0.00010 -3.06769 D38 3.10132 -0.00000 -0.00007 0.00009 0.00002 3.10134 D39 -1.07596 -0.00000 -0.00001 0.00002 0.00001 -1.07594 D40 0.99955 -0.00000 0.00001 0.00005 0.00005 0.99960 D41 1.05856 -0.00000 -0.00004 0.00006 0.00002 1.05858 D42 -3.11872 -0.00000 0.00002 -0.00001 0.00001 -3.11871 D43 -1.04321 -0.00000 0.00003 0.00002 0.00005 -1.04316 D44 -0.25206 -0.00000 -0.00054 0.00079 0.00025 -0.25181 D45 1.89322 -0.00000 -0.00052 0.00074 0.00022 1.89344 D46 -2.34341 -0.00000 -0.00049 0.00076 0.00027 -2.34314 D47 0.87125 0.00001 0.00057 0.00004 0.00061 0.87186 D48 -1.36318 -0.00001 0.00083 -0.00006 0.00077 -1.36241 D49 2.85801 -0.00000 0.00061 -0.00008 0.00053 2.85854 D50 -1.19324 0.00001 0.00053 0.00008 0.00062 -1.19262 D51 2.85551 -0.00001 0.00080 -0.00002 0.00078 2.85629 D52 0.79352 -0.00000 0.00058 -0.00004 0.00054 0.79405 D53 2.95367 0.00001 0.00046 0.00011 0.00056 2.95424 D54 0.71924 -0.00001 0.00072 0.00001 0.00073 0.71997 D55 -1.34276 -0.00000 0.00050 -0.00001 0.00049 -1.34227 D56 3.00404 -0.00001 0.00032 -0.00101 -0.00069 3.00335 D57 -1.16585 -0.00001 0.00022 -0.00103 -0.00081 -1.16666 D58 0.96081 -0.00001 0.00032 -0.00106 -0.00074 0.96007 D59 -0.91294 -0.00000 -0.00036 -0.00001 -0.00037 -0.91331 D60 1.33471 -0.00001 -0.00090 0.00006 -0.00084 1.33387 D61 -2.94836 -0.00001 -0.00055 0.00011 -0.00044 -2.94881 D62 -2.98213 -0.00001 -0.00270 -0.00013 -0.00283 -2.98496 D63 1.16661 -0.00001 -0.00209 -0.00013 -0.00222 1.16439 D64 -0.94505 -0.00000 -0.00202 -0.00005 -0.00208 -0.94712 D65 1.07310 -0.00001 -0.00232 -0.00018 -0.00250 1.07059 D66 -1.06134 -0.00002 -0.00171 -0.00018 -0.00189 -1.06324 D67 3.11018 -0.00001 -0.00165 -0.00010 -0.00175 3.10843 D68 -0.90003 -0.00001 -0.00250 -0.00017 -0.00267 -0.90270 D69 -3.03447 -0.00002 -0.00189 -0.00017 -0.00206 -3.03652 D70 1.13706 -0.00001 -0.00182 -0.00009 -0.00191 1.13514 D71 1.03754 -0.00000 -0.00048 -0.00010 -0.00059 1.03695 D72 3.12257 0.00001 -0.00083 -0.00013 -0.00096 3.12161 D73 -1.07289 0.00000 -0.00068 -0.00013 -0.00081 -1.07370 D74 3.10352 -0.00001 -0.00135 0.00035 -0.00101 3.10252 D75 1.00161 -0.00002 -0.00125 0.00032 -0.00093 1.00067 D76 -1.08063 -0.00000 -0.00134 0.00037 -0.00098 -1.08161 D77 -2.23865 -0.00010 -0.01031 -0.00003 -0.01034 -2.24900 D78 -0.08071 -0.00003 -0.01086 -0.00002 -0.01088 -0.09160 D79 1.97540 -0.00007 -0.01061 -0.00002 -0.01063 1.96477 D80 -3.12467 0.00002 0.00089 -0.00004 0.00085 -3.12382 D81 0.91367 -0.00004 0.00115 -0.00015 0.00100 0.91467 D82 -0.90609 -0.00002 0.00092 -0.00013 0.00079 -0.90530 D83 -2.96008 0.00003 -0.00248 0.00236 -0.00012 -2.96020 D84 1.13057 -0.00003 -0.00227 0.00235 0.00008 1.13065 D85 -1.04598 0.00001 -0.00256 0.00239 -0.00016 -1.04614 D86 -1.79759 0.00005 -0.00069 -0.00071 -0.00141 -1.79899 D87 0.41699 -0.00001 -0.00059 -0.00076 -0.00135 0.41565 D88 2.64364 -0.00006 -0.00032 -0.00066 -0.00099 2.64265 Item Value Threshold Converged? Maximum Force 0.000130 0.002500 YES RMS Force 0.000022 0.001667 YES Maximum Displacement 0.033957 0.010000 NO RMS Displacement 0.006243 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517998 0.000000 3 O 2.400658 1.231953 0.000000 4 N 2.446443 1.365170 2.280392 0.000000 5 C 3.809439 2.466531 2.815857 1.464790 0.000000 6 C 4.691770 3.269926 3.267804 2.522368 1.545479 7 C 6.078462 4.607542 4.444382 3.835492 2.497616 8 C 6.705009 5.348313 5.461440 4.286957 2.912230 9 O 6.057759 4.840207 5.159436 3.692506 2.427453 10 C 4.793850 3.709832 4.280952 2.440788 1.532161 11 O 4.682145 3.910227 4.651100 2.774583 2.388133 12 C 7.399739 6.154452 6.418118 4.974831 3.836975 13 O 8.360329 7.198293 7.561577 5.936178 4.823613 14 P 8.760737 7.801801 8.373399 6.458383 5.612117 15 O 9.978106 9.048116 9.625918 7.701119 6.822361 16 O 7.459826 6.669264 7.408806 5.304142 4.718286 17 O 9.126145 8.220287 8.801885 6.914119 6.223053 18 O 6.195020 4.689479 4.257205 4.202958 2.867450 19 O 4.553241 3.151541 2.736197 2.982745 2.487503 20 H 1.095397 2.139603 2.771728 3.101674 4.316136 21 H 1.093175 2.137313 2.651782 3.217942 4.539228 22 H 1.094075 2.196509 3.305154 2.569079 4.021525 23 H 2.543356 2.031129 3.142292 1.012359 2.104782 24 H 4.029700 2.654469 2.681052 2.101269 1.095238 25 H 4.955951 3.713369 3.949534 2.796471 2.155362 26 H 6.812961 5.352274 5.099746 4.654952 3.448353 27 H 7.599132 6.212487 6.214416 5.223726 3.792640 28 H 5.033616 4.083341 4.784594 2.726149 2.167785 29 H 5.555455 4.853765 5.615598 3.670162 3.224141 30 H 6.833402 5.706941 6.115507 4.484670 3.604714 31 H 8.079576 6.778250 6.904194 5.700721 4.551280 32 H 7.759729 7.129125 7.970704 5.777556 5.395577 33 H 10.094704 9.171548 9.721674 7.870217 7.133445 34 H 7.153969 5.652044 5.186085 5.145637 3.769633 35 H 3.929606 2.511404 1.844691 2.698002 2.428788 6 7 8 9 10 6 C 0.000000 7 C 1.544127 0.000000 8 C 2.550747 1.546352 0.000000 9 O 2.878155 2.457929 1.426239 0.000000 10 C 2.474749 2.873592 2.407776 1.416913 0.000000 11 O 3.713927 4.148724 3.593154 2.274946 1.396473 12 C 3.256180 2.576169 1.532128 2.456602 3.108351 13 O 4.553459 3.806786 2.408881 2.869012 3.729655 14 P 5.542815 5.124410 3.762693 3.821449 4.314724 15 O 6.866286 6.305813 4.835535 4.780890 5.432756 16 O 4.984848 4.975376 3.751096 3.331057 3.329800 17 O 5.869351 5.626172 4.552704 4.891575 5.141803 18 O 2.378044 1.420131 2.439894 2.970298 3.491747 19 O 1.401503 2.429978 3.789213 4.208665 3.763431 20 H 5.370383 6.631405 7.214632 6.441003 5.250925 21 H 5.150994 6.596872 7.385262 6.890138 5.648388 22 H 4.970623 6.380366 6.805720 6.071519 4.706038 23 H 3.288224 4.508190 4.660458 3.850386 2.460376 24 H 2.165426 2.684944 3.191032 2.632126 2.145228 25 H 1.103182 2.151706 2.763935 3.170875 2.636259 26 H 2.154413 1.101373 2.180622 3.390777 3.834008 27 H 3.470648 2.160368 1.096495 1.997217 3.277668 28 H 2.687630 3.239231 2.689933 2.065392 1.103406 29 H 4.385735 4.627467 3.760488 2.403920 1.915297 30 H 3.053912 2.917442 2.197663 2.770926 2.900561 31 H 3.642737 2.783592 2.167058 3.391560 4.072465 32 H 5.716512 5.853309 4.696080 4.229701 4.040638 33 H 6.718298 6.353290 5.254957 5.678557 6.047112 34 H 3.230854 1.958310 2.657542 3.371496 4.178681 35 H 1.947447 2.987748 4.294387 4.460855 3.904909 11 12 13 14 15 11 O 0.000000 12 C 4.310267 0.000000 13 O 4.611800 1.444975 0.000000 14 P 4.924117 2.680343 1.592816 0.000000 15 O 5.812791 3.929954 2.570041 1.472740 0.000000 16 O 3.708854 3.010183 2.493245 1.623010 2.661510 17 O 5.931442 3.128088 2.586683 1.628142 2.605697 18 O 4.483358 3.793846 4.813012 6.201592 7.235750 19 O 4.859749 4.475630 5.844197 6.869711 8.216166 20 H 4.911762 8.052601 8.937637 9.364181 10.500139 21 H 5.686293 8.021086 9.081424 9.509693 10.788087 22 H 4.478345 7.330609 8.188649 8.392367 9.584466 23 H 2.401813 5.202671 5.981455 6.267484 7.447741 24 H 2.653305 4.421397 5.323747 6.254259 7.347527 25 H 3.933228 2.913279 4.241703 5.027969 6.441043 26 H 5.168368 2.696136 4.012497 5.375808 6.576510 27 H 4.263612 2.121710 2.538420 4.049494 4.859452 28 H 2.054010 2.807413 3.434991 3.741956 4.997575 29 H 0.972116 4.276163 4.270774 4.368949 5.095314 30 H 4.112333 1.092087 2.093674 2.730854 4.164769 31 H 5.339338 1.094770 2.055297 3.310287 4.462103 32 H 4.247247 3.887273 3.359704 2.166615 2.936608 33 H 6.823360 3.808211 3.102138 2.156790 2.632765 34 H 5.142341 3.959415 4.832728 6.331182 7.242980 35 H 4.781875 5.174357 6.469512 7.475730 8.782125 16 17 18 19 20 16 O 0.000000 17 O 2.489390 0.000000 18 O 6.027153 6.898143 0.000000 19 O 6.334708 7.049700 2.809706 0.000000 20 H 8.041653 9.873511 6.549931 5.255108 0.000000 21 H 8.253858 9.737887 6.727034 4.741987 1.764452 22 H 6.988453 8.707961 6.681707 5.056309 1.781109 23 H 4.936564 6.756294 4.964115 3.926789 3.135153 24 H 5.449557 7.030784 2.473323 2.813954 4.290975 25 H 4.456324 5.104731 3.321557 2.023905 5.774884 26 H 5.463214 5.629856 2.082023 2.649624 7.447626 27 H 4.341007 4.997863 2.576354 4.570819 8.021347 28 H 2.625615 4.323422 4.187727 3.985934 5.653404 29 H 3.138257 5.512128 5.050896 5.633336 5.780524 30 H 2.639781 2.826336 4.260915 4.263420 7.576191 31 H 3.938761 3.404002 3.996490 4.636156 8.778613 32 H 0.971958 2.643758 6.931798 7.022207 8.358114 33 H 3.309442 0.972074 7.600456 7.871876 10.841894 34 H 6.382372 7.077719 0.969120 3.648125 7.476613 35 H 6.809338 7.781452 2.980118 0.980252 4.512810 21 22 23 24 25 21 H 0.000000 22 H 1.783315 0.000000 23 H 3.447338 2.256732 0.000000 24 H 4.786451 4.438573 2.761329 0.000000 25 H 5.364663 5.033627 3.352980 3.056838 0.000000 26 H 7.206868 7.124370 5.358274 3.711847 2.449922 27 H 8.299847 7.754412 5.606922 3.822562 3.801893 28 H 5.808225 4.766520 2.580757 3.060313 2.371917 29 H 6.563875 5.241957 3.199449 3.517665 4.474990 30 H 7.413796 6.659907 4.624345 4.413754 2.390100 31 H 8.602370 8.078166 6.042769 5.093434 3.281546 32 H 8.538185 7.166247 5.281014 6.182491 5.096861 33 H 10.697691 9.678589 7.724902 7.905946 5.969292 34 H 7.687931 7.637490 5.867115 3.351375 4.065244 35 H 4.120616 4.592371 3.706913 2.485885 2.737607 26 27 28 29 30 26 H 0.000000 27 H 2.607871 0.000000 28 H 3.988460 3.680238 0.000000 29 H 5.596612 4.325213 2.288498 0.000000 30 H 3.068116 3.058293 2.252821 4.125336 0.000000 31 H 2.455804 2.484121 3.779138 5.357231 1.772614 32 H 6.318901 5.311956 3.241006 3.631239 3.378761 33 H 6.265282 5.559285 5.271022 6.356387 3.666386 34 H 2.304026 2.393229 4.853492 5.594429 4.628522 35 H 3.413546 5.026745 4.305264 5.649393 4.980924 31 32 33 34 35 31 H 0.000000 32 H 4.749677 0.000000 33 H 3.900248 3.387238 0.000000 34 H 4.009987 7.325857 7.687954 0.000000 35 H 5.445630 7.484098 8.635420 3.878137 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.833600 -2.294417 0.511646 2 6 0 -4.047306 -1.014754 0.291369 3 8 0 -4.615491 0.070913 0.164083 4 7 0 -2.689408 -1.147282 0.244053 5 6 0 -1.839587 -0.077728 -0.284595 6 6 0 -1.549839 1.049368 0.732364 7 6 0 -0.665528 2.103869 0.032115 8 6 0 0.617143 1.463797 -0.547771 9 8 0 0.317576 0.308511 -1.328624 10 6 0 -0.487765 -0.670385 -0.695512 11 8 0 -0.699459 -1.707371 -1.606545 12 6 0 1.695442 1.188067 0.505158 13 8 0 2.903106 0.796433 -0.184859 14 15 0 3.737416 -0.514530 0.164952 15 8 0 4.944837 -0.690483 -0.659755 16 8 0 2.588245 -1.659290 0.109349 17 8 0 4.021570 -0.479267 1.767718 18 8 0 -1.453466 2.670917 -1.004410 19 8 0 -2.685333 1.641689 1.301591 20 1 0 -5.389797 -2.529501 -0.402288 21 1 0 -5.565015 -2.125783 1.306396 22 1 0 -4.206538 -3.151494 0.774731 23 1 0 -2.329926 -2.084984 0.116153 24 1 0 -2.309530 0.356633 -1.173432 25 1 0 -0.960078 0.614881 1.557235 26 1 0 -0.395652 2.867957 0.778010 27 1 0 1.058321 2.162314 -1.268700 28 1 0 0.034757 -1.054446 0.197221 29 1 0 0.179518 -2.030087 -1.867820 30 1 0 1.398028 0.418435 1.220606 31 1 0 1.921343 2.104405 1.059968 32 1 0 2.923259 -2.499975 0.463914 33 1 0 4.940754 -0.206720 1.928181 34 1 0 -0.972880 3.422803 -1.382427 35 1 0 -3.468390 1.381166 0.772589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6532123 0.1755201 0.1570718 321 basis functions, 620 primitive gaussians, 321 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1833.4090494120 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1387.65605641 A.U. after 9 cycles Convg = 0.6887D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000024092 RMS 0.000004909 Step number 73 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.47D-01 RLast= 2.07D-02 DXMaxT set to 8.84D-02 Eigenvalues --- -0.07634 0.00000 0.00001 0.00151 0.00299 Eigenvalues --- 0.00417 0.00459 0.00598 0.00891 0.01003 Eigenvalues --- 0.01137 0.01383 0.01558 0.01612 0.02400 Eigenvalues --- 0.02929 0.03069 0.03691 0.04131 0.04438 Eigenvalues --- 0.04619 0.05026 0.05322 0.05367 0.05696 Eigenvalues --- 0.05894 0.06336 0.06394 0.06477 0.07048 Eigenvalues --- 0.07171 0.07311 0.07547 0.07934 0.08182 Eigenvalues --- 0.09264 0.09911 0.11361 0.11958 0.12410 Eigenvalues --- 0.13346 0.13598 0.14782 0.14848 0.15375 Eigenvalues --- 0.15583 0.15884 0.16003 0.16108 0.16282 Eigenvalues --- 0.16460 0.17118 0.17355 0.17815 0.19659 Eigenvalues --- 0.19957 0.20471 0.20906 0.22329 0.23257 Eigenvalues --- 0.24598 0.25068 0.25321 0.25863 0.26529 Eigenvalues --- 0.26656 0.27770 0.28394 0.32578 0.33919 Eigenvalues --- 0.34190 0.34251 0.34307 0.34358 0.34412 Eigenvalues --- 0.34528 0.34634 0.34699 0.35028 0.36001 Eigenvalues --- 0.38524 0.39167 0.40805 0.41560 0.42159 Eigenvalues --- 0.42435 0.48042 0.50736 0.50970 0.51605 Eigenvalues --- 0.54360 0.60434 0.62336 0.63845 0.71774 Eigenvalues --- 0.76740 0.91370 0.96176 1.003441000.00000 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 Eigenvalue 1 out of range, new value = 0.076339 Eigenvector: 1 R1 -0.00293 R2 0.00014 R3 0.00616 R4 0.00902 R5 -0.02780 R6 0.01457 R7 -0.04694 R8 0.00673 R9 -0.04264 R10 0.01507 R11 -0.01388 R12 0.05695 R13 0.12136 R14 -0.00842 R15 0.03642 R16 0.00035 R17 -0.01489 R18 0.02696 R19 -0.01801 R20 0.01236 R21 0.01372 R22 0.02359 R23 0.00005 R24 -0.01489 R25 -0.08970 R26 0.01531 R27 -0.02168 R28 0.10796 R29 0.01228 R30 -0.17084 R31 -0.17619 R32 0.00129 R33 0.02246 R34 0.00614 R35 -0.01122 A1 0.06264 A2 -0.04236 A3 -0.01318 A4 0.01063 A5 -0.00516 A6 -0.01096 A7 0.05930 A8 -0.06229 A9 0.00300 A10 0.01075 A11 -0.06245 A12 0.02752 A13 -0.01243 A14 0.00116 A15 0.04206 A16 0.03355 A17 -0.01991 A18 -0.04747 A19 -0.03985 A20 0.05963 A21 -0.04336 A22 -0.00359 A23 0.02607 A24 -0.00057 A25 0.08561 A26 -0.01252 A27 0.01299 A28 -0.00821 A29 -0.02847 A30 -0.04818 A31 -0.00112 A32 -0.06552 A33 0.03052 A34 0.04863 A35 0.02465 A36 -0.03039 A37 -0.00525 A38 0.02739 A39 -0.11453 A40 -0.00790 A41 0.05155 A42 0.00638 A43 0.03805 A44 0.04276 A45 0.03970 A46 -0.12289 A47 0.09348 A48 0.07464 A49 -0.09217 A50 0.00871 A51 -0.11671 A52 0.05392 A53 -0.12484 A54 0.07824 A55 0.05541 A56 -0.02252 A57 -0.05458 A58 0.21216 A59 0.00389 A60 0.02795 A61 0.28259 D1 -0.01550 D2 -0.03789 D3 -0.03938 D4 -0.06176 D5 0.01406 D6 -0.00832 D7 0.16038 D8 0.20175 D9 0.13762 D10 0.17899 D11 -0.06142 D12 -0.02604 D13 -0.05829 D14 -0.12798 D15 -0.09260 D16 -0.12485 D17 -0.02412 D18 -0.01775 D19 -0.01190 D20 -0.04119 D21 -0.03481 D22 -0.02897 D23 0.00688 D24 0.01325 D25 0.01910 D26 -0.05082 D27 -0.05944 D28 -0.03048 D29 -0.04451 D30 -0.05312 D31 -0.02416 D32 -0.07456 D33 -0.08317 D34 -0.05421 D35 0.07863 D36 0.11018 D37 0.05378 D38 0.03389 D39 0.06544 D40 0.00904 D41 0.02106 D42 0.05262 D43 -0.00379 D44 0.05947 D45 0.04855 D46 0.07762 D47 -0.09752 D48 -0.10843 D49 -0.05085 D50 -0.13107 D51 -0.14199 D52 -0.08440 D53 -0.04586 D54 -0.05677 D55 0.00081 D56 -0.13207 D57 -0.04068 D58 -0.11490 D59 0.10714 D60 0.05733 D61 0.05790 D62 0.05806 D63 0.01567 D64 0.02165 D65 0.07335 D66 0.03095 D67 0.03693 D68 0.03730 D69 -0.00509 D70 0.00089 D71 -0.02586 D72 -0.11761 D73 -0.03768 D74 0.03885 D75 0.04155 D76 -0.01884 D77 0.00119 D78 -0.07765 D79 -0.08028 D80 0.20782 D81 0.19623 D82 0.27828 D83 0.00654 D84 0.00228 D85 0.04116 D86 -0.16624 D87 -0.04988 D88 -0.03264 Cosine: 0.428 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.81602 0.32122 -0.07650 0.00613 -0.06370 DIIS coeff's: -0.02111 0.01563 -0.00554 0.01005 -0.01311 DIIS coeff's: -0.01407 0.01306 0.02576 -0.01909 -0.00008 DIIS coeff's: 0.00534 Cosine: 0.527 > 0.500 Length: 1.102 GDIIS step was calculated using 16 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00144661 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86860 0.00000 0.00002 -0.00000 0.00002 2.86862 R2 2.07000 -0.00000 -0.00001 0.00000 -0.00000 2.07000 R3 2.06580 0.00000 0.00000 -0.00000 0.00000 2.06580 R4 2.06750 -0.00000 -0.00000 0.00000 -0.00000 2.06750 R5 2.32805 0.00000 0.00001 -0.00001 0.00001 2.32806 R6 2.57980 0.00000 0.00000 0.00001 0.00001 2.57981 R7 2.76805 0.00000 0.00000 -0.00002 -0.00002 2.76803 R8 1.91308 -0.00000 -0.00000 -0.00001 -0.00001 1.91307 R9 2.92053 0.00000 -0.00000 -0.00001 -0.00002 2.92052 R10 2.89536 0.00000 0.00003 -0.00002 0.00001 2.89537 R11 2.06970 0.00000 -0.00001 0.00001 -0.00000 2.06970 R12 2.91798 -0.00001 -0.00001 -0.00003 -0.00004 2.91794 R13 2.64846 -0.00000 0.00001 -0.00001 -0.00000 2.64846 R14 2.08471 0.00000 -0.00000 -0.00001 -0.00001 2.08470 R15 2.92218 -0.00000 -0.00001 -0.00000 -0.00001 2.92217 R16 2.68366 -0.00000 -0.00001 0.00000 -0.00000 2.68366 R17 2.08129 -0.00001 -0.00000 -0.00001 -0.00002 2.08128 R18 2.69520 -0.00000 0.00002 0.00000 0.00002 2.69522 R19 2.89530 -0.00002 -0.00003 -0.00002 -0.00006 2.89525 R20 2.07207 0.00000 -0.00000 0.00001 0.00001 2.07208 R21 2.67758 -0.00001 0.00001 0.00001 0.00002 2.67760 R22 2.63895 0.00000 0.00001 0.00000 0.00001 2.63896 R23 2.08514 0.00001 0.00003 0.00001 0.00004 2.08517 R24 1.83703 0.00000 -0.00000 0.00000 -0.00000 1.83703 R25 2.73061 -0.00002 -0.00002 -0.00003 -0.00005 2.73055 R26 2.06375 0.00001 0.00001 0.00001 0.00002 2.06377 R27 2.06881 0.00000 0.00001 -0.00000 0.00000 2.06882 R28 3.00999 0.00002 0.00006 0.00003 0.00009 3.01008 R29 2.78308 0.00001 0.00001 0.00001 0.00002 2.78309 R30 3.06704 0.00001 -0.00004 0.00001 -0.00003 3.06702 R31 3.07674 -0.00001 -0.00000 -0.00001 -0.00002 3.07673 R32 1.83673 0.00000 0.00001 0.00000 0.00002 1.83675 R33 1.83695 0.00001 -0.00000 0.00002 0.00002 1.83697 R34 1.83137 -0.00000 0.00000 -0.00000 -0.00000 1.83137 R35 1.85241 0.00000 0.00001 -0.00002 -0.00001 1.85240 A1 1.89954 0.00000 -0.00003 0.00003 -0.00000 1.89954 A2 1.89866 0.00000 0.00000 0.00001 0.00002 1.89868 A3 1.98057 -0.00000 -0.00001 -0.00002 -0.00002 1.98055 A4 1.87544 -0.00000 0.00001 0.00000 0.00001 1.87545 A5 1.90025 0.00000 0.00002 -0.00002 -0.00000 1.90025 A6 1.90657 -0.00000 0.00001 -0.00001 0.00000 1.90658 A7 2.11647 -0.00000 -0.00001 0.00000 -0.00001 2.11646 A8 2.02463 -0.00001 0.00002 -0.00002 -0.00001 2.02463 A9 2.14209 0.00001 -0.00001 0.00002 0.00001 2.14210 A10 2.11613 0.00001 -0.00003 -0.00000 -0.00004 2.11609 A11 2.03476 -0.00000 0.00004 0.00001 0.00005 2.03481 A12 2.00945 -0.00000 0.00006 0.00002 0.00008 2.00953 A13 1.98646 0.00000 -0.00003 -0.00000 -0.00003 1.98643 A14 1.90311 -0.00000 0.00005 0.00004 0.00010 1.90321 A15 1.91085 0.00000 -0.00002 -0.00000 -0.00002 1.91082 A16 1.86833 -0.00000 0.00006 0.00001 0.00007 1.86840 A17 1.90205 -0.00000 0.00001 -0.00002 -0.00001 1.90205 A18 1.89055 -0.00000 -0.00008 -0.00003 -0.00011 1.89043 A19 1.88283 0.00000 0.00001 -0.00001 0.00000 1.88283 A20 2.00819 0.00000 0.00000 -0.00006 -0.00005 2.00814 A21 1.88075 -0.00000 -0.00001 0.00007 0.00005 1.88080 A22 1.93859 0.00000 0.00003 0.00007 0.00010 1.93869 A23 1.87747 -0.00000 0.00000 -0.00002 -0.00002 1.87744 A24 1.87119 0.00000 -0.00003 -0.00004 -0.00007 1.87112 A25 1.94167 -0.00000 -0.00002 -0.00002 -0.00003 1.94163 A26 1.86077 0.00000 0.00001 0.00002 0.00003 1.86080 A27 1.88282 -0.00000 -0.00002 0.00000 -0.00002 1.88280 A28 1.93028 -0.00000 0.00003 0.00001 0.00004 1.93033 A29 1.91546 0.00000 -0.00000 -0.00001 -0.00001 1.91544 A30 1.93184 -0.00000 -0.00001 0.00000 -0.00001 1.93182 A31 1.94591 0.00000 0.00001 0.00002 0.00003 1.94594 A32 1.98292 -0.00000 -0.00009 -0.00002 -0.00012 1.98281 A33 1.89295 0.00000 0.00005 0.00001 0.00006 1.89302 A34 1.95876 -0.00001 -0.00006 -0.00003 -0.00009 1.95867 A35 1.81374 0.00000 0.00001 0.00004 0.00005 1.81380 A36 1.85805 0.00000 0.00010 -0.00001 0.00008 1.85813 A37 2.02013 -0.00000 0.00002 0.00003 0.00005 2.02018 A38 1.93273 0.00000 0.00001 -0.00002 -0.00001 1.93272 A39 1.90546 0.00000 -0.00007 0.00000 -0.00006 1.90540 A40 1.91289 -0.00000 0.00004 0.00000 0.00004 1.91293 A41 1.88355 -0.00000 0.00001 0.00001 0.00002 1.88357 A42 1.91009 -0.00000 -0.00000 0.00000 -0.00000 1.91009 A43 1.91893 -0.00000 0.00002 -0.00000 0.00001 1.91894 A44 1.85958 0.00000 0.00006 0.00002 0.00008 1.85966 A45 1.88474 -0.00000 -0.00010 0.00001 -0.00010 1.88464 A46 1.96642 -0.00000 -0.00013 0.00001 -0.00012 1.96630 A47 1.92076 0.00000 0.00013 -0.00004 0.00008 1.92085 A48 1.92777 0.00000 -0.00005 0.00002 -0.00002 1.92775 A49 1.87172 -0.00000 0.00013 -0.00001 0.00012 1.87184 A50 1.89027 0.00000 0.00004 0.00001 0.00005 1.89032 A51 2.16033 -0.00000 -0.00009 -0.00004 -0.00014 2.16019 A52 1.98754 -0.00001 -0.00000 -0.00001 -0.00002 1.98752 A53 1.77432 0.00002 -0.00003 -0.00000 -0.00004 1.77428 A54 1.86480 0.00000 0.00003 -0.00001 0.00002 1.86481 A55 2.06808 0.00001 0.00000 0.00004 0.00004 2.06812 A56 1.99408 0.00000 -0.00001 -0.00000 -0.00002 1.99406 A57 1.74424 -0.00002 0.00002 -0.00000 0.00002 1.74426 A58 1.93213 -0.00001 0.00006 -0.00004 0.00002 1.93215 A59 1.91092 -0.00001 -0.00003 -0.00005 -0.00008 1.91084 A60 1.89583 -0.00000 0.00000 -0.00002 -0.00002 1.89582 A61 1.89199 0.00000 0.00002 -0.00007 -0.00005 1.89195 D1 1.19247 0.00001 0.00011 0.00035 0.00046 1.19293 D2 -1.94857 0.00000 0.00012 0.00037 0.00049 -1.94808 D3 -0.84597 0.00000 0.00012 0.00032 0.00044 -0.84552 D4 2.29618 0.00000 0.00013 0.00034 0.00047 2.29665 D5 -2.97207 0.00000 0.00011 0.00033 0.00044 -2.97162 D6 0.17008 0.00000 0.00012 0.00035 0.00047 0.17055 D7 2.87375 0.00000 0.00002 0.00008 0.00011 2.87386 D8 0.26947 0.00000 -0.00013 0.00003 -0.00010 0.26936 D9 -0.26728 0.00000 0.00003 0.00010 0.00013 -0.26715 D10 -2.87156 0.00000 -0.00012 0.00005 -0.00008 -2.87164 D11 1.42120 -0.00000 0.00011 0.00006 0.00017 1.42137 D12 -2.77759 -0.00000 0.00021 0.00010 0.00031 -2.77727 D13 -0.71203 -0.00000 0.00013 0.00009 0.00022 -0.71182 D14 -2.25045 -0.00000 0.00026 0.00011 0.00037 -2.25008 D15 -0.16605 -0.00000 0.00036 0.00015 0.00051 -0.16554 D16 1.89950 -0.00000 0.00028 0.00014 0.00042 1.89992 D17 -3.12917 -0.00000 0.00003 0.00013 0.00017 -3.12900 D18 -0.95441 0.00000 0.00008 0.00017 0.00025 -0.95416 D19 1.13163 0.00000 0.00004 0.00013 0.00017 1.13180 D20 1.04998 -0.00000 -0.00006 0.00007 0.00001 1.05000 D21 -3.05845 0.00000 -0.00001 0.00011 0.00010 -3.05835 D22 -0.97240 0.00000 -0.00006 0.00007 0.00001 -0.97238 D23 -0.99109 -0.00000 -0.00000 0.00011 0.00011 -0.99098 D24 1.18366 0.00000 0.00004 0.00015 0.00019 1.18386 D25 -3.01347 0.00000 -0.00000 0.00011 0.00011 -3.01336 D26 3.04531 0.00000 0.00009 -0.00002 0.00007 3.04538 D27 0.97388 -0.00000 0.00012 -0.00003 0.00009 0.97397 D28 -1.12888 -0.00000 0.00012 -0.00003 0.00009 -1.12879 D29 -1.08158 0.00000 0.00013 0.00000 0.00013 -1.08145 D30 3.13018 -0.00000 0.00016 -0.00000 0.00016 3.13033 D31 1.02742 0.00000 0.00016 -0.00001 0.00015 1.02757 D32 0.96706 0.00000 0.00014 -0.00003 0.00011 0.96717 D33 -1.10436 -0.00000 0.00016 -0.00003 0.00013 -1.10423 D34 3.07606 -0.00000 0.00016 -0.00004 0.00013 3.07619 D35 -0.96595 0.00000 -0.00001 -0.00003 -0.00004 -0.96600 D36 1.13995 0.00000 0.00003 -0.00002 0.00001 1.13996 D37 -3.06769 0.00000 0.00002 -0.00001 0.00000 -3.06769 D38 3.10134 0.00000 -0.00004 -0.00000 -0.00004 3.10130 D39 -1.07594 0.00000 0.00000 0.00001 0.00001 -1.07593 D40 0.99960 0.00000 -0.00001 0.00002 0.00001 0.99961 D41 1.05858 0.00000 -0.00002 0.00002 0.00001 1.05858 D42 -3.11871 0.00000 0.00002 0.00003 0.00006 -3.11865 D43 -1.04316 0.00000 0.00001 0.00005 0.00005 -1.04311 D44 -0.25181 -0.00000 -0.00037 -0.00054 -0.00091 -0.25272 D45 1.89344 -0.00000 -0.00033 -0.00054 -0.00087 1.89257 D46 -2.34314 -0.00000 -0.00034 -0.00056 -0.00089 -2.34404 D47 0.87186 -0.00000 0.00006 -0.00003 0.00003 0.87189 D48 -1.36241 0.00000 0.00021 0.00001 0.00022 -1.36219 D49 2.85854 0.00000 0.00011 0.00004 0.00015 2.85868 D50 -1.19262 -0.00001 0.00003 -0.00005 -0.00002 -1.19264 D51 2.85629 0.00000 0.00018 -0.00001 0.00017 2.85647 D52 0.79405 0.00000 0.00008 0.00002 0.00010 0.79415 D53 2.95424 -0.00000 0.00002 -0.00004 -0.00002 2.95422 D54 0.71997 0.00000 0.00017 -0.00000 0.00017 0.72014 D55 -1.34227 0.00000 0.00007 0.00002 0.00010 -1.34218 D56 3.00335 -0.00001 0.00010 -0.00036 -0.00026 3.00308 D57 -1.16666 -0.00001 0.00011 -0.00037 -0.00026 -1.16692 D58 0.96007 -0.00000 0.00012 -0.00038 -0.00026 0.95981 D59 -0.91331 0.00000 -0.00001 0.00008 0.00006 -0.91324 D60 1.33387 -0.00000 -0.00018 0.00004 -0.00014 1.33372 D61 -2.94881 -0.00000 -0.00009 0.00003 -0.00006 -2.94886 D62 -2.98496 -0.00000 -0.00061 0.00002 -0.00059 -2.98555 D63 1.16439 -0.00000 -0.00039 -0.00003 -0.00042 1.16398 D64 -0.94712 -0.00000 -0.00044 -0.00002 -0.00046 -0.94758 D65 1.07059 0.00000 -0.00049 0.00003 -0.00046 1.07013 D66 -1.06324 0.00000 -0.00028 -0.00001 -0.00029 -1.06352 D67 3.10843 -0.00000 -0.00033 -0.00000 -0.00033 3.10810 D68 -0.90270 0.00000 -0.00053 0.00000 -0.00053 -0.90323 D69 -3.03652 0.00000 -0.00032 -0.00004 -0.00035 -3.03688 D70 1.13514 -0.00000 -0.00037 -0.00003 -0.00040 1.13475 D71 1.03695 -0.00000 -0.00011 -0.00008 -0.00019 1.03676 D72 3.12161 0.00000 -0.00018 -0.00008 -0.00026 3.12135 D73 -1.07370 -0.00000 -0.00016 -0.00007 -0.00023 -1.07394 D74 3.10252 0.00000 -0.00028 -0.00004 -0.00032 3.10220 D75 1.00067 -0.00000 -0.00026 -0.00002 -0.00028 1.00039 D76 -1.08161 -0.00000 -0.00027 -0.00003 -0.00030 -1.08190 D77 -2.24900 -0.00000 -0.00236 -0.00006 -0.00241 -2.25141 D78 -0.09160 -0.00000 -0.00261 -0.00002 -0.00264 -0.09423 D79 1.96477 -0.00000 -0.00252 -0.00000 -0.00252 1.96225 D80 -3.12382 0.00001 -0.00012 0.00013 0.00002 -3.12380 D81 0.91467 -0.00001 -0.00010 0.00010 0.00000 0.91467 D82 -0.90530 0.00001 -0.00011 0.00011 -0.00001 -0.90531 D83 -2.96020 -0.00000 -0.00087 0.00007 -0.00080 -2.96100 D84 1.13065 -0.00001 -0.00084 0.00007 -0.00077 1.12988 D85 -1.04614 0.00000 -0.00085 0.00006 -0.00079 -1.04693 D86 -1.79899 0.00001 -0.00005 -0.00022 -0.00026 -1.79926 D87 0.41565 -0.00000 -0.00004 -0.00025 -0.00028 0.41536 D88 2.64265 -0.00001 -0.00002 -0.00021 -0.00023 2.64242 Item Value Threshold Converged? Maximum Force 0.000024 0.002500 YES RMS Force 0.000005 0.001667 YES Maximum Displacement 0.007581 0.010000 YES RMS Displacement 0.001446 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.518 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.232 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3652 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4648 -DE/DX = 0.0 ! ! R8 R(4,23) 1.0124 -DE/DX = 0.0 ! ! R9 R(5,6) 1.5455 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5322 -DE/DX = 0.0 ! ! R11 R(5,24) 1.0952 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5441 -DE/DX = 0.0 ! ! R13 R(6,19) 1.4015 -DE/DX = 0.0 ! ! R14 R(6,25) 1.1032 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5464 -DE/DX = 0.0 ! ! R16 R(7,18) 1.4201 -DE/DX = 0.0 ! ! R17 R(7,26) 1.1014 -DE/DX = 0.0 ! ! R18 R(8,9) 1.4262 -DE/DX = 0.0 ! ! R19 R(8,12) 1.5321 -DE/DX = 0.0 ! ! R20 R(8,27) 1.0965 -DE/DX = 0.0 ! ! R21 R(9,10) 1.4169 -DE/DX = 0.0 ! ! R22 R(10,11) 1.3965 -DE/DX = 0.0 ! ! R23 R(10,28) 1.1034 -DE/DX = 0.0 ! ! R24 R(11,29) 0.9721 -DE/DX = 0.0 ! ! R25 R(12,13) 1.445 -DE/DX = 0.0 ! ! R26 R(12,30) 1.0921 -DE/DX = 0.0 ! ! R27 R(12,31) 1.0948 -DE/DX = 0.0 ! ! R28 R(13,14) 1.5928 -DE/DX = 0.0 ! ! R29 R(14,15) 1.4727 -DE/DX = 0.0 ! ! R30 R(14,16) 1.623 -DE/DX = 0.0 ! ! R31 R(14,17) 1.6281 -DE/DX = 0.0 ! ! R32 R(16,32) 0.972 -DE/DX = 0.0 ! ! R33 R(17,33) 0.9721 -DE/DX = 0.0 ! ! R34 R(18,34) 0.9691 -DE/DX = 0.0 ! ! R35 R(19,35) 0.9803 -DE/DX = 0.0 ! ! A1 A(2,1,20) 108.8355 -DE/DX = 0.0 ! ! A2 A(2,1,21) 108.7853 -DE/DX = 0.0 ! ! A3 A(2,1,22) 113.4783 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.4548 -DE/DX = 0.0 ! ! A5 A(20,1,22) 108.8762 -DE/DX = 0.0 ! ! A6 A(21,1,22) 109.2385 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.2645 -DE/DX = 0.0 ! ! A8 A(1,2,4) 116.0028 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.7326 -DE/DX = 0.0 ! ! A10 A(2,4,5) 121.2451 -DE/DX = 0.0 ! ! A11 A(2,4,23) 116.5834 -DE/DX = 0.0 ! ! A12 A(5,4,23) 115.1329 -DE/DX = 0.0 ! ! A13 A(4,5,6) 113.8156 -DE/DX = 0.0 ! ! A14 A(4,5,10) 109.0402 -DE/DX = 0.0 ! ! A15 A(4,5,24) 109.4834 -DE/DX = 0.0 ! ! A16 A(6,5,10) 107.0472 -DE/DX = 0.0 ! ! A17 A(6,5,24) 108.9796 -DE/DX = 0.0 ! ! A18 A(10,5,24) 108.3203 -DE/DX = 0.0 ! ! A19 A(5,6,7) 107.8785 -DE/DX = 0.0 ! ! A20 A(5,6,19) 115.061 -DE/DX = 0.0 ! ! A21 A(5,6,25) 107.7591 -DE/DX = 0.0 ! ! A22 A(7,6,19) 111.0733 -DE/DX = 0.0 ! ! A23 A(7,6,25) 107.571 -DE/DX = 0.0 ! ! A24 A(19,6,25) 107.2112 -DE/DX = 0.0 ! ! A25 A(6,7,8) 111.2492 -DE/DX = 0.0 ! ! A26 A(6,7,18) 106.6142 -DE/DX = 0.0 ! ! A27 A(6,7,26) 107.8775 -DE/DX = 0.0 ! ! A28 A(8,7,18) 110.5972 -DE/DX = 0.0 ! ! A29 A(8,7,26) 109.7476 -DE/DX = 0.0 ! ! A30 A(18,7,26) 110.686 -DE/DX = 0.0 ! ! A31 A(7,8,9) 111.4922 -DE/DX = 0.0 ! ! A32 A(7,8,12) 113.6132 -DE/DX = 0.0 ! ! A33 A(7,8,27) 108.4583 -DE/DX = 0.0 ! ! A34 A(9,8,12) 112.2285 -DE/DX = 0.0 ! ! A35 A(9,8,27) 103.9198 -DE/DX = 0.0 ! ! A36 A(12,8,27) 106.4584 -DE/DX = 0.0 ! ! A37 A(8,9,10) 115.745 -DE/DX = 0.0 ! ! A38 A(5,10,9) 110.737 -DE/DX = 0.0 ! ! A39 A(5,10,11) 109.1749 -DE/DX = 0.0 ! ! A40 A(5,10,28) 109.6007 -DE/DX = 0.0 ! ! A41 A(9,10,11) 107.9195 -DE/DX = 0.0 ! ! A42 A(9,10,28) 109.4403 -DE/DX = 0.0 ! ! A43 A(11,10,28) 109.9465 -DE/DX = 0.0 ! ! A44 A(10,11,29) 106.5461 -DE/DX = 0.0 ! ! A45 A(8,12,13) 107.9875 -DE/DX = 0.0 ! ! A46 A(8,12,30) 112.6674 -DE/DX = 0.0 ! ! A47 A(8,12,31) 110.0517 -DE/DX = 0.0 ! ! A48 A(13,12,30) 110.4532 -DE/DX = 0.0 ! ! A49 A(13,12,31) 107.2417 -DE/DX = 0.0 ! ! A50 A(30,12,31) 108.3045 -DE/DX = 0.0 ! ! A51 A(12,13,14) 123.7775 -DE/DX = 0.0 ! ! A52 A(13,14,15) 113.8775 -DE/DX = 0.0 ! ! A53 A(13,14,16) 101.6612 -DE/DX = 0.0 ! ! A54 A(13,14,17) 106.8451 -DE/DX = 0.0 ! ! A55 A(15,14,16) 118.4922 -DE/DX = 0.0 ! ! A56 A(15,14,17) 114.2523 -DE/DX = 0.0 ! ! A57 A(16,14,17) 99.9376 -DE/DX = 0.0 ! ! A58 A(14,16,32) 110.7028 -DE/DX = 0.0 ! ! A59 A(14,17,33) 109.4876 -DE/DX = 0.0 ! ! A60 A(7,18,34) 108.6233 -DE/DX = 0.0 ! ! A61 A(6,19,35) 108.4032 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 68.3237 -DE/DX = 0.0 ! ! D2 D(20,1,2,4) -111.6446 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -48.4703 -DE/DX = 0.0 ! ! D4 D(21,1,2,4) 131.5613 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) -170.2868 -DE/DX = 0.0 ! ! D6 D(22,1,2,4) 9.7448 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 164.6539 -DE/DX = 0.0 ! ! D8 D(1,2,4,23) 15.4394 -DE/DX = 0.0 ! ! D9 D(3,2,4,5) -15.3139 -DE/DX = 0.0 ! ! D10 D(3,2,4,23) -164.5285 -DE/DX = 0.0 ! ! D11 D(2,4,5,6) 81.4289 -DE/DX = 0.0 ! ! D12 D(2,4,5,10) -159.1439 -DE/DX = 0.0 ! ! D13 D(2,4,5,24) -40.7966 -DE/DX = 0.0 ! ! D14 D(23,4,5,6) -128.9412 -DE/DX = 0.0 ! ! D15 D(23,4,5,10) -9.514 -DE/DX = 0.0 ! ! D16 D(23,4,5,24) 108.8334 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -179.2882 -DE/DX = 0.0 ! ! D18 D(4,5,6,19) -54.6838 -DE/DX = 0.0 ! ! D19 D(4,5,6,25) 64.8379 -DE/DX = 0.0 ! ! D20 D(10,5,6,7) 60.1595 -DE/DX = 0.0 ! ! D21 D(10,5,6,19) -175.236 -DE/DX = 0.0 ! ! D22 D(10,5,6,25) -55.7143 -DE/DX = 0.0 ! ! D23 D(24,5,6,7) -56.7855 -DE/DX = 0.0 ! ! D24 D(24,5,6,19) 67.819 -DE/DX = 0.0 ! ! D25 D(24,5,6,25) -172.6593 -DE/DX = 0.0 ! ! D26 D(4,5,10,9) 174.4832 -DE/DX = 0.0 ! ! D27 D(4,5,10,11) 55.7993 -DE/DX = 0.0 ! ! D28 D(4,5,10,28) -64.6801 -DE/DX = 0.0 ! ! D29 D(6,5,10,9) -61.97 -DE/DX = 0.0 ! ! D30 D(6,5,10,11) 179.346 -DE/DX = 0.0 ! ! D31 D(6,5,10,28) 58.8667 -DE/DX = 0.0 ! ! D32 D(24,5,10,9) 55.4087 -DE/DX = 0.0 ! ! D33 D(24,5,10,11) -63.2753 -DE/DX = 0.0 ! ! D34 D(24,5,10,28) 176.2454 -DE/DX = 0.0 ! ! D35 D(5,6,7,8) -55.345 -DE/DX = 0.0 ! ! D36 D(5,6,7,18) 65.3143 -DE/DX = 0.0 ! ! D37 D(5,6,7,26) -175.7659 -DE/DX = 0.0 ! ! D38 D(19,6,7,8) 177.6938 -DE/DX = 0.0 ! ! D39 D(19,6,7,18) -61.6469 -DE/DX = 0.0 ! ! D40 D(19,6,7,26) 57.273 -DE/DX = 0.0 ! ! D41 D(25,6,7,8) 60.652 -DE/DX = 0.0 ! ! D42 D(25,6,7,18) -178.6887 -DE/DX = 0.0 ! ! D43 D(25,6,7,26) -59.7688 -DE/DX = 0.0 ! ! D44 D(5,6,19,35) -14.4277 -DE/DX = 0.0 ! ! D45 D(7,6,19,35) 108.4862 -DE/DX = 0.0 ! ! D46 D(25,6,19,35) -134.2523 -DE/DX = 0.0 ! ! D47 D(6,7,8,9) 49.9541 -DE/DX = 0.0 ! ! D48 D(6,7,8,12) -78.0603 -DE/DX = 0.0 ! ! D49 D(6,7,8,27) 163.7821 -DE/DX = 0.0 ! ! D50 D(18,7,8,9) -68.3321 -DE/DX = 0.0 ! ! D51 D(18,7,8,12) 163.6536 -DE/DX = 0.0 ! ! D52 D(18,7,8,27) 45.4959 -DE/DX = 0.0 ! ! D53 D(26,7,8,9) 169.2654 -DE/DX = 0.0 ! ! D54 D(26,7,8,12) 41.251 -DE/DX = 0.0 ! ! D55 D(26,7,8,27) -76.9066 -DE/DX = 0.0 ! ! D56 D(6,7,18,34) 172.079 -DE/DX = 0.0 ! ! D57 D(8,7,18,34) -66.8445 -DE/DX = 0.0 ! ! D58 D(26,7,18,34) 55.0077 -DE/DX = 0.0 ! ! D59 D(7,8,9,10) -52.3286 -DE/DX = 0.0 ! ! D60 D(12,8,9,10) 76.425 -DE/DX = 0.0 ! ! D61 D(27,8,9,10) -168.9541 -DE/DX = 0.0 ! ! D62 D(7,8,12,13) -171.0258 -DE/DX = 0.0 ! ! D63 D(7,8,12,30) 66.7149 -DE/DX = 0.0 ! ! D64 D(7,8,12,31) -54.2661 -DE/DX = 0.0 ! ! D65 D(9,8,12,13) 61.3404 -DE/DX = 0.0 ! ! D66 D(9,8,12,30) -60.9189 -DE/DX = 0.0 ! ! D67 D(9,8,12,31) 178.1 -DE/DX = 0.0 ! ! D68 D(27,8,12,13) -51.7208 -DE/DX = 0.0 ! ! D69 D(27,8,12,30) -173.98 -DE/DX = 0.0 ! ! D70 D(27,8,12,31) 65.0389 -DE/DX = 0.0 ! ! D71 D(8,9,10,5) 59.4131 -DE/DX = 0.0 ! ! D72 D(8,9,10,11) 178.8549 -DE/DX = 0.0 ! ! D73 D(8,9,10,28) -61.5187 -DE/DX = 0.0 ! ! D74 D(5,10,11,29) 177.7612 -DE/DX = 0.0 ! ! D75 D(9,10,11,29) 57.3343 -DE/DX = 0.0 ! ! D76 D(28,10,11,29) -61.9715 -DE/DX = 0.0 ! ! D77 D(8,12,13,14) -128.8581 -DE/DX = 0.0 ! ! D78 D(30,12,13,14) -5.2481 -DE/DX = 0.0 ! ! D79 D(31,12,13,14) 112.5732 -DE/DX = 0.0 ! ! D80 D(12,13,14,15) -178.9815 -DE/DX = 0.0 ! ! D81 D(12,13,14,16) 52.4065 -DE/DX = 0.0 ! ! D82 D(12,13,14,17) -51.8699 -DE/DX = 0.0 ! ! D83 D(13,14,16,32) -169.6067 -DE/DX = 0.0 ! ! D84 D(15,14,16,32) 64.7814 -DE/DX = 0.0 ! ! D85 D(17,14,16,32) -59.9394 -DE/DX = 0.0 ! ! D86 D(13,14,17,33) -103.0748 -DE/DX = 0.0 ! ! D87 D(15,14,17,33) 23.8147 -DE/DX = 0.0 ! ! D88 D(16,14,17,33) 151.4127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517998 0.000000 3 O 2.400658 1.231953 0.000000 4 N 2.446443 1.365170 2.280392 0.000000 5 C 3.809439 2.466531 2.815857 1.464790 0.000000 6 C 4.691770 3.269926 3.267804 2.522368 1.545479 7 C 6.078462 4.607542 4.444382 3.835492 2.497616 8 C 6.705009 5.348313 5.461440 4.286957 2.912230 9 O 6.057759 4.840207 5.159436 3.692506 2.427453 10 C 4.793850 3.709832 4.280952 2.440788 1.532161 11 O 4.682145 3.910227 4.651100 2.774583 2.388133 12 C 7.399739 6.154452 6.418118 4.974831 3.836975 13 O 8.360329 7.198293 7.561577 5.936178 4.823613 14 P 8.760737 7.801801 8.373399 6.458383 5.612117 15 O 9.978106 9.048116 9.625918 7.701119 6.822361 16 O 7.459826 6.669264 7.408806 5.304142 4.718286 17 O 9.126145 8.220287 8.801885 6.914119 6.223053 18 O 6.195020 4.689479 4.257205 4.202958 2.867450 19 O 4.553241 3.151541 2.736197 2.982745 2.487503 20 H 1.095397 2.139603 2.771728 3.101674 4.316136 21 H 1.093175 2.137313 2.651782 3.217942 4.539228 22 H 1.094075 2.196509 3.305154 2.569079 4.021525 23 H 2.543356 2.031129 3.142292 1.012359 2.104782 24 H 4.029700 2.654469 2.681052 2.101269 1.095238 25 H 4.955951 3.713369 3.949534 2.796471 2.155362 26 H 6.812961 5.352274 5.099746 4.654952 3.448353 27 H 7.599132 6.212487 6.214416 5.223726 3.792640 28 H 5.033616 4.083341 4.784594 2.726149 2.167785 29 H 5.555455 4.853765 5.615598 3.670162 3.224141 30 H 6.833402 5.706941 6.115507 4.484670 3.604714 31 H 8.079576 6.778250 6.904194 5.700721 4.551280 32 H 7.759729 7.129125 7.970704 5.777556 5.395577 33 H 10.094704 9.171548 9.721674 7.870217 7.133445 34 H 7.153969 5.652044 5.186085 5.145637 3.769633 35 H 3.929606 2.511404 1.844691 2.698002 2.428788 6 7 8 9 10 6 C 0.000000 7 C 1.544127 0.000000 8 C 2.550747 1.546352 0.000000 9 O 2.878155 2.457929 1.426239 0.000000 10 C 2.474749 2.873592 2.407776 1.416913 0.000000 11 O 3.713927 4.148724 3.593154 2.274946 1.396473 12 C 3.256180 2.576169 1.532128 2.456602 3.108351 13 O 4.553459 3.806786 2.408881 2.869012 3.729655 14 P 5.542815 5.124410 3.762693 3.821449 4.314724 15 O 6.866286 6.305813 4.835535 4.780890 5.432756 16 O 4.984848 4.975376 3.751096 3.331057 3.329800 17 O 5.869351 5.626172 4.552704 4.891575 5.141803 18 O 2.378044 1.420131 2.439894 2.970298 3.491747 19 O 1.401503 2.429978 3.789213 4.208665 3.763431 20 H 5.370383 6.631405 7.214632 6.441003 5.250925 21 H 5.150994 6.596872 7.385262 6.890138 5.648388 22 H 4.970623 6.380366 6.805720 6.071519 4.706038 23 H 3.288224 4.508190 4.660458 3.850386 2.460376 24 H 2.165426 2.684944 3.191032 2.632126 2.145228 25 H 1.103182 2.151706 2.763935 3.170875 2.636259 26 H 2.154413 1.101373 2.180622 3.390777 3.834008 27 H 3.470648 2.160368 1.096495 1.997217 3.277668 28 H 2.687630 3.239231 2.689933 2.065392 1.103406 29 H 4.385735 4.627467 3.760488 2.403920 1.915297 30 H 3.053912 2.917442 2.197663 2.770926 2.900561 31 H 3.642737 2.783592 2.167058 3.391560 4.072465 32 H 5.716512 5.853309 4.696080 4.229701 4.040638 33 H 6.718298 6.353290 5.254957 5.678557 6.047112 34 H 3.230854 1.958310 2.657542 3.371496 4.178681 35 H 1.947447 2.987748 4.294387 4.460855 3.904909 11 12 13 14 15 11 O 0.000000 12 C 4.310267 0.000000 13 O 4.611800 1.444975 0.000000 14 P 4.924117 2.680343 1.592816 0.000000 15 O 5.812791 3.929954 2.570041 1.472740 0.000000 16 O 3.708854 3.010183 2.493245 1.623010 2.661510 17 O 5.931442 3.128088 2.586683 1.628142 2.605697 18 O 4.483358 3.793846 4.813012 6.201592 7.235750 19 O 4.859749 4.475630 5.844197 6.869711 8.216166 20 H 4.911762 8.052601 8.937637 9.364181 10.500139 21 H 5.686293 8.021086 9.081424 9.509693 10.788087 22 H 4.478345 7.330609 8.188649 8.392367 9.584466 23 H 2.401813 5.202671 5.981455 6.267484 7.447741 24 H 2.653305 4.421397 5.323747 6.254259 7.347527 25 H 3.933228 2.913279 4.241703 5.027969 6.441043 26 H 5.168368 2.696136 4.012497 5.375808 6.576510 27 H 4.263612 2.121710 2.538420 4.049494 4.859452 28 H 2.054010 2.807413 3.434991 3.741956 4.997575 29 H 0.972116 4.276163 4.270774 4.368949 5.095314 30 H 4.112333 1.092087 2.093674 2.730854 4.164769 31 H 5.339338 1.094770 2.055297 3.310287 4.462103 32 H 4.247247 3.887273 3.359704 2.166615 2.936608 33 H 6.823360 3.808211 3.102138 2.156790 2.632765 34 H 5.142341 3.959415 4.832728 6.331182 7.242980 35 H 4.781875 5.174357 6.469512 7.475730 8.782125 16 17 18 19 20 16 O 0.000000 17 O 2.489390 0.000000 18 O 6.027153 6.898143 0.000000 19 O 6.334708 7.049700 2.809706 0.000000 20 H 8.041653 9.873511 6.549931 5.255108 0.000000 21 H 8.253858 9.737887 6.727034 4.741987 1.764452 22 H 6.988453 8.707961 6.681707 5.056309 1.781109 23 H 4.936564 6.756294 4.964115 3.926789 3.135153 24 H 5.449557 7.030784 2.473323 2.813954 4.290975 25 H 4.456324 5.104731 3.321557 2.023905 5.774884 26 H 5.463214 5.629856 2.082023 2.649624 7.447626 27 H 4.341007 4.997863 2.576354 4.570819 8.021347 28 H 2.625615 4.323422 4.187727 3.985934 5.653404 29 H 3.138257 5.512128 5.050896 5.633336 5.780524 30 H 2.639781 2.826336 4.260915 4.263420 7.576191 31 H 3.938761 3.404002 3.996490 4.636156 8.778613 32 H 0.971958 2.643758 6.931798 7.022207 8.358114 33 H 3.309442 0.972074 7.600456 7.871876 10.841894 34 H 6.382372 7.077719 0.969120 3.648125 7.476613 35 H 6.809338 7.781452 2.980118 0.980252 4.512810 21 22 23 24 25 21 H 0.000000 22 H 1.783315 0.000000 23 H 3.447338 2.256732 0.000000 24 H 4.786451 4.438573 2.761329 0.000000 25 H 5.364663 5.033627 3.352980 3.056838 0.000000 26 H 7.206868 7.124370 5.358274 3.711847 2.449922 27 H 8.299847 7.754412 5.606922 3.822562 3.801893 28 H 5.808225 4.766520 2.580757 3.060313 2.371917 29 H 6.563875 5.241957 3.199449 3.517665 4.474990 30 H 7.413796 6.659907 4.624345 4.413754 2.390100 31 H 8.602370 8.078166 6.042769 5.093434 3.281546 32 H 8.538185 7.166247 5.281014 6.182491 5.096861 33 H 10.697691 9.678589 7.724902 7.905946 5.969292 34 H 7.687931 7.637490 5.867115 3.351375 4.065244 35 H 4.120616 4.592371 3.706913 2.485885 2.737607 26 27 28 29 30 26 H 0.000000 27 H 2.607871 0.000000 28 H 3.988460 3.680238 0.000000 29 H 5.596612 4.325213 2.288498 0.000000 30 H 3.068116 3.058293 2.252821 4.125336 0.000000 31 H 2.455804 2.484121 3.779138 5.357231 1.772614 32 H 6.318901 5.311956 3.241006 3.631239 3.378761 33 H 6.265282 5.559285 5.271022 6.356387 3.666386 34 H 2.304026 2.393229 4.853492 5.594429 4.628522 35 H 3.413546 5.026745 4.305264 5.649393 4.980924 31 32 33 34 35 31 H 0.000000 32 H 4.749677 0.000000 33 H 3.900248 3.387238 0.000000 34 H 4.009987 7.325857 7.687954 0.000000 35 H 5.445630 7.484098 8.635420 3.878137 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.833600 -2.294417 0.511646 2 6 0 -4.047306 -1.014754 0.291369 3 8 0 -4.615491 0.070913 0.164083 4 7 0 -2.689408 -1.147282 0.244053 5 6 0 -1.839587 -0.077728 -0.284595 6 6 0 -1.549839 1.049368 0.732364 7 6 0 -0.665528 2.103869 0.032115 8 6 0 0.617143 1.463797 -0.547771 9 8 0 0.317576 0.308511 -1.328624 10 6 0 -0.487765 -0.670385 -0.695512 11 8 0 -0.699459 -1.707371 -1.606545 12 6 0 1.695442 1.188067 0.505158 13 8 0 2.903106 0.796433 -0.184859 14 15 0 3.737416 -0.514530 0.164952 15 8 0 4.944837 -0.690483 -0.659755 16 8 0 2.588245 -1.659290 0.109349 17 8 0 4.021570 -0.479267 1.767718 18 8 0 -1.453466 2.670917 -1.004410 19 8 0 -2.685333 1.641689 1.301591 20 1 0 -5.389797 -2.529501 -0.402288 21 1 0 -5.565015 -2.125783 1.306396 22 1 0 -4.206538 -3.151494 0.774731 23 1 0 -2.329926 -2.084984 0.116153 24 1 0 -2.309530 0.356633 -1.173432 25 1 0 -0.960078 0.614881 1.557235 26 1 0 -0.395652 2.867957 0.778010 27 1 0 1.058321 2.162314 -1.268700 28 1 0 0.034757 -1.054446 0.197221 29 1 0 0.179518 -2.030087 -1.867820 30 1 0 1.398028 0.418435 1.220606 31 1 0 1.921343 2.104405 1.059968 32 1 0 2.923259 -2.499975 0.463914 33 1 0 4.940754 -0.206720 1.928181 34 1 0 -0.972880 3.422803 -1.382427 35 1 0 -3.468390 1.381166 0.772589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6532123 0.1755201 0.1570718 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25889 -19.20906 -19.20336 -19.19728 -19.17001 Alpha occ. eigenvalues -- -19.16598 -19.15227 -19.12339 -19.12300 -19.11921 Alpha occ. eigenvalues -- -14.36798 -10.29924 -10.29756 -10.26907 -10.25730 Alpha occ. eigenvalues -- -10.24594 -10.24064 -10.22954 -10.19799 -6.70413 Alpha occ. eigenvalues -- -4.86825 -4.86811 -4.86572 -1.11554 -1.08466 Alpha occ. eigenvalues -- -1.05479 -1.05111 -1.04219 -1.03399 -1.01540 Alpha occ. eigenvalues -- -0.99741 -0.97492 -0.92927 -0.79763 -0.78747 Alpha occ. eigenvalues -- -0.74148 -0.71629 -0.65633 -0.64925 -0.63601 Alpha occ. eigenvalues -- -0.59179 -0.58351 -0.57456 -0.55868 -0.54470 Alpha occ. eigenvalues -- -0.53632 -0.52119 -0.50070 -0.49351 -0.48871 Alpha occ. eigenvalues -- -0.47631 -0.46502 -0.46061 -0.45322 -0.44635 Alpha occ. eigenvalues -- -0.44338 -0.43235 -0.41299 -0.40837 -0.40609 Alpha occ. eigenvalues -- -0.40079 -0.39708 -0.38710 -0.37512 -0.37059 Alpha occ. eigenvalues -- -0.36179 -0.35821 -0.35184 -0.34498 -0.33097 Alpha occ. eigenvalues -- -0.32388 -0.31209 -0.30885 -0.30307 -0.28319 Alpha occ. eigenvalues -- -0.27188 -0.26097 -0.25513 -0.24933 Alpha virt. eigenvalues -- 0.01318 0.01523 0.05629 0.05952 0.06908 Alpha virt. eigenvalues -- 0.06986 0.08633 0.09000 0.09595 0.12203 Alpha virt. eigenvalues -- 0.12387 0.12800 0.13539 0.14321 0.15073 Alpha virt. eigenvalues -- 0.15323 0.16128 0.16667 0.16913 0.17741 Alpha virt. eigenvalues -- 0.18013 0.19192 0.19925 0.20364 0.21276 Alpha virt. eigenvalues -- 0.23106 0.23529 0.24786 0.25559 0.26192 Alpha virt. eigenvalues -- 0.28741 0.29374 0.29698 0.32258 0.34016 Alpha virt. eigenvalues -- 0.34735 0.35561 0.36328 0.39587 0.41722 Alpha virt. eigenvalues -- 0.48744 0.51517 0.52308 0.53231 0.53994 Alpha virt. eigenvalues -- 0.54416 0.56786 0.57635 0.58689 0.58886 Alpha virt. eigenvalues -- 0.60396 0.60683 0.61224 0.62934 0.64123 Alpha virt. eigenvalues -- 0.64835 0.67044 0.67236 0.67723 0.68960 Alpha virt. eigenvalues -- 0.69799 0.73029 0.73972 0.74887 0.75297 Alpha virt. eigenvalues -- 0.76824 0.77027 0.78804 0.80025 0.80874 Alpha virt. eigenvalues -- 0.81913 0.83292 0.83596 0.85093 0.85596 Alpha virt. eigenvalues -- 0.85927 0.87523 0.88060 0.88873 0.89152 Alpha virt. eigenvalues -- 0.90322 0.91112 0.91475 0.92476 0.93142 Alpha virt. eigenvalues -- 0.93363 0.94343 0.94987 0.95248 0.96055 Alpha virt. eigenvalues -- 0.97118 0.98472 0.99180 1.00638 1.01703 Alpha virt. eigenvalues -- 1.02858 1.04112 1.04496 1.06403 1.06802 Alpha virt. eigenvalues -- 1.07305 1.08566 1.11702 1.12559 1.13212 Alpha virt. eigenvalues -- 1.14980 1.15633 1.17186 1.19282 1.19779 Alpha virt. eigenvalues -- 1.21594 1.24373 1.25789 1.26788 1.27202 Alpha virt. eigenvalues -- 1.28658 1.30928 1.33364 1.34152 1.37375 Alpha virt. eigenvalues -- 1.37920 1.39689 1.40713 1.41716 1.44658 Alpha virt. eigenvalues -- 1.45037 1.47124 1.49782 1.52814 1.53426 Alpha virt. eigenvalues -- 1.55064 1.56097 1.56822 1.61276 1.62920 Alpha virt. eigenvalues -- 1.64711 1.67270 1.68272 1.69579 1.69762 Alpha virt. eigenvalues -- 1.70736 1.71758 1.72827 1.73349 1.74603 Alpha virt. eigenvalues -- 1.75657 1.76668 1.77790 1.79503 1.80364 Alpha virt. eigenvalues -- 1.81160 1.81371 1.81934 1.83738 1.84885 Alpha virt. eigenvalues -- 1.86007 1.87202 1.88649 1.89860 1.91660 Alpha virt. eigenvalues -- 1.91879 1.93926 1.94313 1.95615 1.96734 Alpha virt. eigenvalues -- 1.99109 1.99846 2.01836 2.03828 2.04871 Alpha virt. eigenvalues -- 2.07211 2.08206 2.09929 2.10641 2.11576 Alpha virt. eigenvalues -- 2.14045 2.15645 2.17658 2.18911 2.19929 Alpha virt. eigenvalues -- 2.20541 2.21184 2.22818 2.23079 2.24840 Alpha virt. eigenvalues -- 2.26605 2.29182 2.32822 2.33620 2.35190 Alpha virt. eigenvalues -- 2.37900 2.39342 2.39928 2.40592 2.43697 Alpha virt. eigenvalues -- 2.46351 2.47836 2.48377 2.51975 2.53884 Alpha virt. eigenvalues -- 2.55591 2.56798 2.61127 2.63283 2.65493 Alpha virt. eigenvalues -- 2.66149 2.69580 2.70224 2.72334 2.73598 Alpha virt. eigenvalues -- 2.76811 2.77992 2.82009 2.83720 2.86420 Alpha virt. eigenvalues -- 2.91129 2.91566 2.96111 2.99369 3.02701 Alpha virt. eigenvalues -- 3.04759 3.07525 3.15612 3.48900 3.65074 Alpha virt. eigenvalues -- 3.76466 3.80462 3.87443 3.90317 3.96320 Alpha virt. eigenvalues -- 3.99522 4.04389 4.06773 4.13473 4.18621 Alpha virt. eigenvalues -- 4.31502 4.37909 4.43709 4.47594 4.58218 Alpha virt. eigenvalues -- 4.69874 4.71376 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.535702 2 C 0.611300 3 O -0.526756 4 N -0.606099 5 C -0.022918 6 C 0.169499 7 C 0.101356 8 C 0.095737 9 O -0.490525 10 C 0.337124 11 O -0.629945 12 C -0.067100 13 O -0.501904 14 P 1.162210 15 O -0.520438 16 O -0.661971 17 O -0.669791 18 O -0.618006 19 O -0.666255 20 H 0.190475 21 H 0.192082 22 H 0.150603 23 H 0.338727 24 H 0.200172 25 H 0.108923 26 H 0.127616 27 H 0.151522 28 H 0.115344 29 H 0.411901 30 H 0.172527 31 H 0.164796 32 H 0.441036 33 H 0.442493 34 H 0.396289 35 H 0.435678 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002543 2 C 0.611300 3 O -0.526756 4 N -0.267372 5 C 0.177254 6 C 0.278422 7 C 0.228972 8 C 0.247259 9 O -0.490525 10 C 0.452468 11 O -0.218045 12 C 0.270223 13 O -0.501904 14 P 1.162210 15 O -0.520438 16 O -0.220934 17 O -0.227297 18 O -0.221717 19 O -0.230577 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6785.1504 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3459 Y= -2.8831 Z= 2.7025 Tot= 4.5955 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H16N1O9P1\MILO\27-Sep-2006\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\N_acetyl_D_glucosamine_6_phosphat e_2965\\0,1\C,-4.9414048598,-1.9691577911,-0.7712053216\C,-3.652533216 6,-2.0380223706,0.0277852748\O,-3.5035979806,-2.862221236,0.931236298\ N,-2.6856208404,-1.1381984011,-0.3173020712\C,-1.5475496728,-0.8700336 67,0.5650200308\C,-0.412998092,-1.9136600133,0.4548271514\C,0.69896991 19,-1.5116727991,1.4479338504\C,1.1786678687,-0.0633596788,1.195972131 3\O,0.0812026093,0.8438999276,1.1146816193\C,-0.9433104305,0.490341169 1,0.2019870135\O,-1.9381514746,1.4677761527,0.2730352995\C,2.129888289 8,0.069162927,0.0022241362\O,2.6655234779,1.4111908084,0.0053130671\P, 2.6514422921,2.3732220436,-1.2640812138\O,3.2759720011,3.6853178992,-1 .0246420431\O,1.0868736522,2.327205265,-1.6932310933\O,3.305912705,1.5 36182239,-2.4977264429\O,0.1448650953,-1.6351001173,2.7496659781\O,-0. 808489937,-3.2435998609,0.6524562153\H,-5.7443198248,-1.6121994375,-0. 1171382037\H,-5.2079663063,-2.9780423056,-1.0969798793\H,-4.8783237426 ,-1.3131970608,-1.6445536607\H,-2.9776093916,-0.3574423129,-0.89178716 23\H,-1.8926279571,-0.8273398399,1.603598513\H,0.0086173241,-1.8462044 88,-0.5623747189\H,1.5397539558,-2.2105754064,1.3151161542\H,1.7365735 754,0.2757758093,2.07689732\H,-0.5274918386,0.450005599,-0.8192733007\ H,-1.5077793432,2.3159530022,0.0720745271\H,1.6414565811,-0.1445933972 ,-0.9508742958\H,2.9746204463,-0.6176404989,0.117330219\H,0.9560159941 ,2.745931165,-2.5605525252\H,4.2180592429,1.837580898,-2.6463058506\H, 0.8524849884,-1.5116118166,3.4002178635\H,-1.7030121823,-3.244137035,1 .0533609206\\Version=IA64L-G03RevC.02\State=1-A\HF=-1387.6560564\RMSD= 6.887e-09\RMSF=7.352e-06\Dipole=0.3402375,0.4830044,-1.7087498\PG=C01 [X(C8H16N1O9P1)]\\@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 1 hours 49 minutes 53.0 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 09:00:12 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32734.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10861. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 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, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------------------------------- N_acetyl_D_glucosamine_6_phosphate_2965 --------------------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-4.9414048598,-1.9691577911,-0.7712053216 C,0,-3.6525332166,-2.0380223706,0.0277852748 O,0,-3.5035979806,-2.862221236,0.931236298 N,0,-2.6856208404,-1.1381984011,-0.3173020712 C,0,-1.5475496728,-0.870033667,0.5650200308 C,0,-0.412998092,-1.9136600133,0.4548271514 C,0,0.6989699119,-1.5116727991,1.4479338504 C,0,1.1786678687,-0.0633596788,1.1959721313 O,0,0.0812026093,0.8438999276,1.1146816193 C,0,-0.9433104305,0.4903411691,0.2019870135 O,0,-1.9381514746,1.4677761527,0.2730352995 C,0,2.1298882898,0.069162927,0.0022241362 O,0,2.6655234779,1.4111908084,0.0053130671 P,0,2.6514422921,2.3732220436,-1.2640812138 O,0,3.2759720011,3.6853178992,-1.0246420431 O,0,1.0868736522,2.327205265,-1.6932310933 O,0,3.305912705,1.536182239,-2.4977264429 O,0,0.1448650953,-1.6351001173,2.7496659781 O,0,-0.808489937,-3.2435998609,0.6524562153 H,0,-5.7443198248,-1.6121994375,-0.1171382037 H,0,-5.2079663063,-2.9780423056,-1.0969798793 H,0,-4.8783237426,-1.3131970608,-1.6445536607 H,0,-2.9776093916,-0.3574423129,-0.8917871623 H,0,-1.8926279571,-0.8273398399,1.603598513 H,0,0.0086173241,-1.846204488,-0.5623747189 H,0,1.5397539558,-2.2105754064,1.3151161542 H,0,1.7365735754,0.2757758093,2.07689732 H,0,-0.5274918386,0.450005599,-0.8192733007 H,0,-1.5077793432,2.3159530022,0.0720745271 H,0,1.6414565811,-0.1445933972,-0.9508742958 H,0,2.9746204463,-0.6176404989,0.117330219 H,0,0.9560159941,2.745931165,-2.5605525252 H,0,4.2180592429,1.837580898,-2.6463058506 H,0,0.8524849884,-1.5116118166,3.4002178635 H,0,-1.7030121823,-3.244137035,1.0533609206 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517998 0.000000 3 O 2.400658 1.231953 0.000000 4 N 2.446443 1.365170 2.280392 0.000000 5 C 3.809439 2.466531 2.815857 1.464790 0.000000 6 C 4.691770 3.269926 3.267804 2.522368 1.545479 7 C 6.078462 4.607542 4.444382 3.835492 2.497616 8 C 6.705009 5.348313 5.461440 4.286957 2.912230 9 O 6.057759 4.840207 5.159436 3.692506 2.427453 10 C 4.793850 3.709832 4.280952 2.440788 1.532161 11 O 4.682145 3.910227 4.651100 2.774583 2.388133 12 C 7.399739 6.154452 6.418118 4.974831 3.836975 13 O 8.360329 7.198293 7.561577 5.936178 4.823613 14 P 8.760737 7.801801 8.373399 6.458383 5.612117 15 O 9.978106 9.048116 9.625918 7.701119 6.822361 16 O 7.459826 6.669264 7.408806 5.304142 4.718286 17 O 9.126145 8.220287 8.801885 6.914119 6.223053 18 O 6.195020 4.689479 4.257205 4.202958 2.867450 19 O 4.553241 3.151541 2.736197 2.982745 2.487503 20 H 1.095397 2.139603 2.771728 3.101674 4.316136 21 H 1.093175 2.137313 2.651782 3.217942 4.539228 22 H 1.094075 2.196509 3.305154 2.569079 4.021525 23 H 2.543356 2.031129 3.142292 1.012359 2.104782 24 H 4.029700 2.654469 2.681052 2.101269 1.095238 25 H 4.955951 3.713369 3.949534 2.796471 2.155362 26 H 6.812961 5.352274 5.099746 4.654952 3.448353 27 H 7.599132 6.212487 6.214416 5.223726 3.792640 28 H 5.033616 4.083341 4.784594 2.726149 2.167785 29 H 5.555455 4.853765 5.615598 3.670162 3.224141 30 H 6.833402 5.706941 6.115507 4.484670 3.604714 31 H 8.079576 6.778250 6.904194 5.700721 4.551280 32 H 7.759729 7.129125 7.970704 5.777556 5.395577 33 H 10.094704 9.171548 9.721674 7.870217 7.133445 34 H 7.153969 5.652044 5.186085 5.145637 3.769633 35 H 3.929606 2.511404 1.844691 2.698002 2.428788 6 7 8 9 10 6 C 0.000000 7 C 1.544127 0.000000 8 C 2.550747 1.546352 0.000000 9 O 2.878155 2.457929 1.426239 0.000000 10 C 2.474749 2.873592 2.407776 1.416913 0.000000 11 O 3.713927 4.148724 3.593154 2.274946 1.396473 12 C 3.256180 2.576169 1.532128 2.456602 3.108351 13 O 4.553459 3.806786 2.408881 2.869012 3.729655 14 P 5.542815 5.124410 3.762693 3.821449 4.314724 15 O 6.866286 6.305813 4.835535 4.780890 5.432756 16 O 4.984848 4.975376 3.751096 3.331057 3.329800 17 O 5.869351 5.626172 4.552704 4.891575 5.141803 18 O 2.378044 1.420131 2.439894 2.970298 3.491747 19 O 1.401503 2.429978 3.789213 4.208665 3.763431 20 H 5.370383 6.631405 7.214632 6.441003 5.250925 21 H 5.150994 6.596872 7.385262 6.890138 5.648388 22 H 4.970623 6.380366 6.805720 6.071519 4.706038 23 H 3.288224 4.508190 4.660458 3.850386 2.460376 24 H 2.165426 2.684944 3.191032 2.632126 2.145228 25 H 1.103182 2.151706 2.763935 3.170875 2.636259 26 H 2.154413 1.101373 2.180622 3.390777 3.834008 27 H 3.470648 2.160368 1.096495 1.997217 3.277668 28 H 2.687630 3.239231 2.689933 2.065392 1.103406 29 H 4.385735 4.627467 3.760488 2.403920 1.915297 30 H 3.053912 2.917442 2.197663 2.770926 2.900561 31 H 3.642737 2.783592 2.167058 3.391560 4.072465 32 H 5.716512 5.853309 4.696080 4.229701 4.040638 33 H 6.718298 6.353290 5.254957 5.678557 6.047112 34 H 3.230854 1.958310 2.657542 3.371496 4.178681 35 H 1.947447 2.987748 4.294387 4.460855 3.904909 11 12 13 14 15 11 O 0.000000 12 C 4.310267 0.000000 13 O 4.611800 1.444975 0.000000 14 P 4.924117 2.680343 1.592816 0.000000 15 O 5.812791 3.929954 2.570041 1.472740 0.000000 16 O 3.708854 3.010183 2.493245 1.623010 2.661510 17 O 5.931442 3.128088 2.586683 1.628142 2.605697 18 O 4.483358 3.793846 4.813012 6.201592 7.235750 19 O 4.859749 4.475630 5.844197 6.869711 8.216166 20 H 4.911762 8.052601 8.937637 9.364181 10.500139 21 H 5.686293 8.021086 9.081424 9.509693 10.788087 22 H 4.478345 7.330609 8.188649 8.392367 9.584466 23 H 2.401813 5.202671 5.981455 6.267484 7.447741 24 H 2.653305 4.421397 5.323747 6.254259 7.347527 25 H 3.933228 2.913279 4.241703 5.027969 6.441043 26 H 5.168368 2.696136 4.012497 5.375808 6.576510 27 H 4.263612 2.121710 2.538420 4.049494 4.859452 28 H 2.054010 2.807413 3.434991 3.741956 4.997575 29 H 0.972116 4.276163 4.270774 4.368949 5.095314 30 H 4.112333 1.092087 2.093674 2.730854 4.164769 31 H 5.339338 1.094770 2.055297 3.310287 4.462103 32 H 4.247247 3.887273 3.359704 2.166615 2.936608 33 H 6.823360 3.808211 3.102138 2.156790 2.632765 34 H 5.142341 3.959415 4.832728 6.331182 7.242980 35 H 4.781875 5.174357 6.469512 7.475730 8.782125 16 17 18 19 20 16 O 0.000000 17 O 2.489390 0.000000 18 O 6.027153 6.898143 0.000000 19 O 6.334708 7.049700 2.809706 0.000000 20 H 8.041653 9.873511 6.549931 5.255108 0.000000 21 H 8.253858 9.737887 6.727034 4.741987 1.764452 22 H 6.988453 8.707961 6.681707 5.056309 1.781109 23 H 4.936564 6.756294 4.964115 3.926789 3.135153 24 H 5.449557 7.030784 2.473323 2.813954 4.290975 25 H 4.456324 5.104731 3.321557 2.023905 5.774884 26 H 5.463214 5.629856 2.082023 2.649624 7.447626 27 H 4.341007 4.997863 2.576354 4.570819 8.021347 28 H 2.625615 4.323422 4.187727 3.985934 5.653404 29 H 3.138257 5.512128 5.050896 5.633336 5.780524 30 H 2.639781 2.826336 4.260915 4.263420 7.576191 31 H 3.938761 3.404002 3.996490 4.636156 8.778613 32 H 0.971958 2.643758 6.931798 7.022207 8.358114 33 H 3.309442 0.972074 7.600456 7.871876 10.841894 34 H 6.382372 7.077719 0.969120 3.648125 7.476613 35 H 6.809338 7.781452 2.980118 0.980252 4.512810 21 22 23 24 25 21 H 0.000000 22 H 1.783315 0.000000 23 H 3.447338 2.256732 0.000000 24 H 4.786451 4.438573 2.761329 0.000000 25 H 5.364663 5.033627 3.352980 3.056838 0.000000 26 H 7.206868 7.124370 5.358274 3.711847 2.449922 27 H 8.299847 7.754412 5.606922 3.822562 3.801893 28 H 5.808225 4.766520 2.580757 3.060313 2.371917 29 H 6.563875 5.241957 3.199449 3.517665 4.474990 30 H 7.413796 6.659907 4.624345 4.413754 2.390100 31 H 8.602370 8.078166 6.042769 5.093434 3.281546 32 H 8.538185 7.166247 5.281014 6.182491 5.096861 33 H 10.697691 9.678589 7.724902 7.905946 5.969292 34 H 7.687931 7.637490 5.867115 3.351375 4.065244 35 H 4.120616 4.592371 3.706913 2.485885 2.737607 26 27 28 29 30 26 H 0.000000 27 H 2.607871 0.000000 28 H 3.988460 3.680238 0.000000 29 H 5.596612 4.325213 2.288498 0.000000 30 H 3.068116 3.058293 2.252821 4.125336 0.000000 31 H 2.455804 2.484121 3.779138 5.357231 1.772614 32 H 6.318901 5.311956 3.241006 3.631239 3.378761 33 H 6.265282 5.559285 5.271022 6.356387 3.666386 34 H 2.304026 2.393229 4.853492 5.594429 4.628522 35 H 3.413546 5.026745 4.305264 5.649393 4.980924 31 32 33 34 35 31 H 0.000000 32 H 4.749677 0.000000 33 H 3.900248 3.387238 0.000000 34 H 4.009987 7.325857 7.687954 0.000000 35 H 5.445630 7.484098 8.635420 3.878137 0.000000 Framework group C1[X(C8H16NO9P)] Deg. of freedom 99 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.833600 -2.294417 0.511646 2 6 0 -4.047306 -1.014754 0.291369 3 8 0 -4.615491 0.070913 0.164083 4 7 0 -2.689408 -1.147282 0.244053 5 6 0 -1.839587 -0.077728 -0.284595 6 6 0 -1.549839 1.049368 0.732364 7 6 0 -0.665528 2.103869 0.032115 8 6 0 0.617143 1.463797 -0.547771 9 8 0 0.317576 0.308511 -1.328624 10 6 0 -0.487765 -0.670385 -0.695512 11 8 0 -0.699459 -1.707371 -1.606545 12 6 0 1.695442 1.188067 0.505158 13 8 0 2.903106 0.796433 -0.184859 14 15 0 3.737416 -0.514530 0.164952 15 8 0 4.944837 -0.690483 -0.659755 16 8 0 2.588245 -1.659290 0.109349 17 8 0 4.021570 -0.479267 1.767718 18 8 0 -1.453466 2.670917 -1.004410 19 8 0 -2.685333 1.641689 1.301591 20 1 0 -5.389797 -2.529501 -0.402288 21 1 0 -5.565015 -2.125783 1.306396 22 1 0 -4.206538 -3.151494 0.774731 23 1 0 -2.329926 -2.084984 0.116153 24 1 0 -2.309530 0.356633 -1.173432 25 1 0 -0.960078 0.614881 1.557235 26 1 0 -0.395652 2.867957 0.778010 27 1 0 1.058321 2.162314 -1.268700 28 1 0 0.034757 -1.054446 0.197221 29 1 0 0.179518 -2.030087 -1.867820 30 1 0 1.398028 0.418435 1.220606 31 1 0 1.921343 2.104405 1.059968 32 1 0 2.923259 -2.499975 0.463914 33 1 0 4.940754 -0.206720 1.928181 34 1 0 -0.972880 3.422803 -1.382427 35 1 0 -3.468390 1.381166 0.772589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6532123 0.1755201 0.1570718 261 basis functions, 399 primitive gaussians, 261 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1833.4090494120 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -1379.17018391 A.U. after 12 cycles Convg = 0.6485D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 261 NOA= 79 NOB= 79 NVA= 182 NVB= 182 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 183.4312 Anisotropy = 40.2371 XX= 184.5903 YX= 15.9191 ZX= -6.3157 XY= 15.5548 YY= 198.4480 ZY= -7.5057 XZ= -3.7684 YZ= -5.3578 ZZ= 167.2553 Eigenvalues: 165.6578 174.3799 210.2560 2 C Isotropic = 53.1332 Anisotropy = 110.2550 XX= 0.2404 YX= -35.4754 ZX= 16.0872 XY= -29.0655 YY= 35.6414 ZY= 13.2619 XZ= 13.3091 YZ= 15.8444 ZZ= 123.5178 Eigenvalues: -21.6442 54.4072 126.6365 3 O Isotropic = -23.3210 Anisotropy = 568.7478 XX= -179.7010 YX= 63.7562 ZX= 19.6708 XY= 74.2347 YY= -237.9024 ZY= 68.1012 XZ= 77.1042 YZ= 14.1110 ZZ= 347.6404 Eigenvalues: -283.7761 -142.0311 355.8442 4 N Isotropic = 161.5900 Anisotropy = 116.6085 XX= 231.4871 YX= 42.9762 ZX= -17.3601 XY= -11.4513 YY= 75.2628 ZY= 14.5732 XZ= -23.7372 YZ= 5.1650 ZZ= 178.0202 Eigenvalues: 72.3265 173.1146 239.3290 5 C Isotropic = 155.6119 Anisotropy = 28.4411 XX= 159.6085 YX= 10.4136 ZX= -9.7167 XY= 8.4115 YY= 151.9882 ZY= 4.0680 XZ= -22.6752 YZ= 5.3395 ZZ= 155.2391 Eigenvalues: 135.2679 156.9952 174.5727 6 C Isotropic = 137.6637 Anisotropy = 32.3894 XX= 147.5226 YX= -12.4995 ZX= -16.1720 XY= -8.1297 YY= 141.2810 ZY= 2.9490 XZ= -9.3728 YZ= 2.0605 ZZ= 124.1876 Eigenvalues: 118.3789 135.3556 159.2566 7 C Isotropic = 140.1746 Anisotropy = 26.0693 XX= 141.4455 YX= -10.7157 ZX= 9.7238 XY= -9.0951 YY= 132.6967 ZY= -12.2132 XZ= 1.4446 YZ= -7.2509 ZZ= 146.3816 Eigenvalues: 124.7389 138.2308 157.5541 8 C Isotropic = 132.6872 Anisotropy = 20.9299 XX= 135.8366 YX= -7.4429 ZX= 3.0418 XY= -4.4528 YY= 139.3862 ZY= 6.6424 XZ= 5.2450 YZ= 16.7242 ZZ= 122.8387 Eigenvalues: 114.8056 136.6154 146.6404 9 O Isotropic = 287.2074 Anisotropy = 63.0406 XX= 270.6095 YX= 17.7895 ZX= -11.7428 XY= 9.7199 YY= 276.6120 ZY= 12.3005 XZ= -39.4903 YZ= -27.0997 ZZ= 314.4007 Eigenvalues: 254.4014 277.9862 329.2345 10 C Isotropic = 120.5489 Anisotropy = 22.4605 XX= 117.4080 YX= 5.9666 ZX= -15.2448 XY= 14.1163 YY= 129.5599 ZY= 4.7645 XZ= -11.3351 YZ= 5.7759 ZZ= 114.6788 Eigenvalues: 98.9258 127.1983 135.5225 11 O Isotropic = 286.1517 Anisotropy = 64.2900 XX= 296.5642 YX= -1.7784 ZX= -36.1122 XY= 9.7877 YY= 267.5350 ZY= -4.1077 XZ= -28.9969 YZ= 34.1976 ZZ= 294.3557 Eigenvalues: 251.0980 278.3453 329.0117 12 C Isotropic = 147.7242 Anisotropy = 66.0005 XX= 175.8733 YX= -21.5634 ZX= -16.4077 XY= -23.9752 YY= 127.6375 ZY= 17.3664 XZ= -11.6351 YZ= 12.9082 ZZ= 139.6620 Eigenvalues: 114.6524 136.7957 191.7246 13 O Isotropic = 276.6546 Anisotropy = 91.2259 XX= 273.5221 YX= -27.6876 ZX= 22.6098 XY= -24.0763 YY= 293.7500 ZY= -24.4084 XZ= 40.5984 YZ= -38.7100 ZZ= 262.6917 Eigenvalues: 234.4505 258.0414 337.4719 14 P Isotropic = 437.3030 Anisotropy = 233.1757 XX= 505.2840 YX= -53.4712 ZX= -101.0738 XY= -17.0475 YY= 381.0966 ZY= 26.1451 XZ= -121.4113 YZ= 26.7716 ZZ= 425.5285 Eigenvalues: 347.1620 371.9936 592.7535 15 O Isotropic = 203.7755 Anisotropy = 79.2585 XX= 224.3700 YX= -4.6656 ZX= -41.1649 XY= -8.5546 YY= 177.5055 ZY= 0.2622 XZ= -35.1023 YZ= 9.4464 ZZ= 209.4510 Eigenvalues: 176.5246 178.1874 256.6145 16 O Isotropic = 269.9800 Anisotropy = 74.8122 XX= 282.2209 YX= 46.7504 ZX= 6.2491 XY= 29.8978 YY= 278.7837 ZY= 6.9773 XZ= 11.7935 YZ= -1.6408 ZZ= 248.9354 Eigenvalues: 239.8723 250.2129 319.8548 17 O Isotropic = 259.0090 Anisotropy = 103.9382 XX= 228.1521 YX= 1.1573 ZX= -2.5675 XY= 0.5190 YY= 223.7311 ZY= 12.2937 XZ= 24.4575 YZ= 16.1625 ZZ= 325.1440 Eigenvalues: 221.6904 227.0356 328.3012 18 O Isotropic = 300.1362 Anisotropy = 84.5233 XX= 302.1591 YX= 27.0271 ZX= -40.8482 XY= 13.5832 YY= 313.3482 ZY= -43.0270 XZ= -7.0452 YZ= -32.2257 ZZ= 284.9013 Eigenvalues: 256.9462 286.9773 356.4851 19 O Isotropic = 308.4915 Anisotropy = 75.0917 XX= 306.4055 YX= 8.4603 ZX= 3.9187 XY= 10.8487 YY= 319.0637 ZY= 39.1281 XZ= 20.8458 YZ= 47.8615 ZZ= 300.0054 Eigenvalues: 264.6777 302.2442 358.5526 20 H Isotropic = 29.6141 Anisotropy = 9.6591 XX= 30.6016 YX= 3.0751 ZX= 3.7107 XY= 3.8236 YY= 28.4330 ZY= 2.3688 XZ= 3.6095 YZ= 2.0779 ZZ= 29.8076 Eigenvalues: 25.8095 26.9792 36.0535 21 H Isotropic = 29.6586 Anisotropy = 10.3435 XX= 32.0624 YX= 0.7560 ZX= -5.3019 XY= 2.1796 YY= 27.2767 ZY= -1.1455 XZ= -5.2128 YZ= -0.6045 ZZ= 29.6368 Eigenvalues: 25.4211 27.0005 36.5543 22 H Isotropic = 30.3304 Anisotropy = 7.9454 XX= 30.4033 YX= 0.4364 ZX= -0.1372 XY= -1.2197 YY= 34.7863 ZY= -2.8161 XZ= 0.1176 YZ= -2.8332 ZZ= 25.8014 Eigenvalues: 24.9846 30.3792 35.6273 23 H Isotropic = 27.2465 Anisotropy = 7.0482 XX= 30.5104 YX= 0.8986 ZX= -3.9922 XY= 0.0802 YY= 31.1848 ZY= -1.0300 XZ= -3.1948 YZ= 0.8568 ZZ= 20.0442 Eigenvalues: 18.9289 30.8652 31.9453 24 H Isotropic = 27.8934 Anisotropy = 3.6324 XX= 27.9385 YX= 2.4706 ZX= 2.0137 XY= 2.1440 YY= 28.0628 ZY= -1.7752 XZ= 1.8454 YZ= -2.1987 ZZ= 27.6790 Eigenvalues: 23.7441 29.6212 30.3150 25 H Isotropic = 28.8317 Anisotropy = 5.7720 XX= 31.9099 YX= -2.2500 ZX= 1.6814 XY= -1.8261 YY= 24.9782 ZY= -1.3488 XZ= -0.5890 YZ= -0.7360 ZZ= 29.6071 Eigenvalues: 24.2817 29.5338 32.6797 26 H Isotropic = 28.6541 Anisotropy = 6.4438 XX= 28.0883 YX= 0.5784 ZX= 3.4592 XY= -0.5303 YY= 29.1731 ZY= 2.7057 XZ= 2.1327 YZ= 3.5831 ZZ= 28.7010 Eigenvalues: 24.4665 28.5459 32.9500 27 H Isotropic = 28.0260 Anisotropy = 7.8237 XX= 28.0982 YX= 1.9168 ZX= -0.6016 XY= 2.6808 YY= 30.8076 ZY= -3.5000 XZ= -0.4198 YZ= -2.7609 ZZ= 25.1722 Eigenvalues: 23.7195 27.1167 33.2418 28 H Isotropic = 26.9414 Anisotropy = 5.9619 XX= 29.5064 YX= -0.0989 ZX= 2.7767 XY= -0.3386 YY= 26.4271 ZY= -1.1514 XZ= 2.6970 YZ= -1.5604 ZZ= 24.8907 Eigenvalues: 23.2068 26.7013 30.9160 29 H Isotropic = 30.8858 Anisotropy = 18.0540 XX= 36.6751 YX= -6.4179 ZX= -3.7156 XY= -5.1491 YY= 29.9947 ZY= 6.6269 XZ= -5.0587 YZ= 5.7336 ZZ= 25.9875 Eigenvalues: 21.4922 28.2433 42.9217 30 H Isotropic = 27.6350 Anisotropy = 7.5108 XX= 32.3770 YX= -0.8460 ZX= -0.3631 XY= -2.1487 YY= 23.7720 ZY= -0.7998 XZ= -0.6753 YZ= -2.2259 ZZ= 26.7558 Eigenvalues: 22.8758 27.3869 32.6422 31 H Isotropic = 28.3854 Anisotropy = 7.5386 XX= 29.9275 YX= -1.9506 ZX= 0.1049 XY= -0.5752 YY= 29.0009 ZY= 5.3830 XZ= 1.3456 YZ= 5.6869 ZZ= 26.2277 Eigenvalues: 21.6869 30.0582 33.4111 32 H Isotropic = 29.5733 Anisotropy = 18.4123 XX= 25.1981 YX= -1.9600 ZX= 2.1007 XY= -1.7352 YY= 40.0133 ZY= -5.1458 XZ= 1.7821 YZ= -5.2902 ZZ= 23.5084 Eigenvalues: 21.4700 25.4017 41.8482 33 H Isotropic = 29.3398 Anisotropy = 19.0895 XX= 37.0458 YX= 3.3358 ZX= 7.5187 XY= 3.5036 YY= 23.2885 ZY= 1.6991 XZ= 7.6350 YZ= 1.9000 ZZ= 27.6851 Eigenvalues: 22.4851 23.4682 42.0661 34 H Isotropic = 32.6115 Anisotropy = 19.8641 XX= 29.1649 YX= 4.6474 ZX= -0.4662 XY= 3.6141 YY= 39.2005 ZY= -9.2747 XZ= -1.5136 YZ= -9.4123 ZZ= 29.4692 Eigenvalues: 23.4602 28.5201 45.8542 35 H Isotropic = 27.5670 Anisotropy = 22.5959 XX= 38.0471 YX= 4.1379 ZX= 6.1534 XY= 5.0528 YY= 23.6911 ZY= 4.5275 XZ= 7.7587 YZ= 6.7660 ZZ= 20.9627 Eigenvalues: 16.1065 23.9635 42.6309 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.93335 -19.16701 -19.16355 -19.16017 -19.13667 Alpha occ. eigenvalues -- -19.12844 -19.11042 -19.09370 -19.07616 -19.07591 Alpha occ. eigenvalues -- -14.35284 -10.28796 -10.28732 -10.25844 -10.24593 Alpha occ. eigenvalues -- -10.23346 -10.22817 -10.21832 -10.18755 -6.72671 Alpha occ. eigenvalues -- -4.85943 -4.85907 -4.85791 -1.13944 -1.11801 Alpha occ. eigenvalues -- -1.08619 -1.07809 -1.06934 -1.06129 -1.04374 Alpha occ. eigenvalues -- -1.02247 -0.99543 -0.95889 -0.82286 -0.81463 Alpha occ. eigenvalues -- -0.76576 -0.73648 -0.67513 -0.66267 -0.64796 Alpha occ. eigenvalues -- -0.60623 -0.59761 -0.57971 -0.57006 -0.55800 Alpha occ. eigenvalues -- -0.54845 -0.53574 -0.51027 -0.50782 -0.50355 Alpha occ. eigenvalues -- -0.47836 -0.47790 -0.46836 -0.45957 -0.45271 Alpha occ. eigenvalues -- -0.44597 -0.43782 -0.42122 -0.41454 -0.41148 Alpha occ. eigenvalues -- -0.39827 -0.39394 -0.38909 -0.37336 -0.36639 Alpha occ. eigenvalues -- -0.36180 -0.35535 -0.34936 -0.34182 -0.32979 Alpha occ. eigenvalues -- -0.32025 -0.30848 -0.30444 -0.29803 -0.27994 Alpha occ. eigenvalues -- -0.26934 -0.26508 -0.25196 -0.24461 Alpha virt. eigenvalues -- 0.02959 0.04858 0.09064 0.09930 0.10107 Alpha virt. eigenvalues -- 0.10764 0.11862 0.12293 0.12933 0.15177 Alpha virt. eigenvalues -- 0.15783 0.16102 0.16752 0.17732 0.18301 Alpha virt. eigenvalues -- 0.18834 0.19313 0.19851 0.20554 0.20694 Alpha virt. eigenvalues -- 0.21544 0.22717 0.23495 0.24042 0.24596 Alpha virt. eigenvalues -- 0.25803 0.26987 0.27905 0.28457 0.29827 Alpha virt. eigenvalues -- 0.32446 0.33563 0.34412 0.38484 0.40450 Alpha virt. eigenvalues -- 0.45713 0.47001 0.48586 0.50067 0.55063 Alpha virt. eigenvalues -- 0.62690 0.66365 0.68687 0.69564 0.70301 Alpha virt. eigenvalues -- 0.71116 0.71573 0.73857 0.74448 0.76321 Alpha virt. eigenvalues -- 0.76557 0.77365 0.78573 0.79590 0.81427 Alpha virt. eigenvalues -- 0.81765 0.84908 0.85270 0.86509 0.87618 Alpha virt. eigenvalues -- 0.90085 0.92486 0.92724 0.94292 0.95112 Alpha virt. eigenvalues -- 0.96115 0.98538 0.99318 1.01600 1.02574 Alpha virt. eigenvalues -- 1.03466 1.04431 1.04565 1.06259 1.06341 Alpha virt. eigenvalues -- 1.06688 1.07808 1.10455 1.13042 1.13725 Alpha virt. eigenvalues -- 1.15508 1.17540 1.21111 1.22904 1.27278 Alpha virt. eigenvalues -- 1.32196 1.35669 1.43007 1.45344 1.50345 Alpha virt. eigenvalues -- 1.51328 1.53503 1.54514 1.55369 1.57073 Alpha virt. eigenvalues -- 1.57741 1.58570 1.59323 1.60142 1.61804 Alpha virt. eigenvalues -- 1.62453 1.62769 1.63654 1.64006 1.65806 Alpha virt. eigenvalues -- 1.66759 1.67869 1.69426 1.70059 1.71537 Alpha virt. eigenvalues -- 1.73251 1.75519 1.76779 1.79450 1.82665 Alpha virt. eigenvalues -- 1.87877 1.90335 1.92831 1.98144 1.99817 Alpha virt. eigenvalues -- 2.02070 2.02806 2.03398 2.04311 2.05627 Alpha virt. eigenvalues -- 2.06480 2.08100 2.08875 2.10828 2.12386 Alpha virt. eigenvalues -- 2.13504 2.13882 2.16029 2.17072 2.18797 Alpha virt. eigenvalues -- 2.20441 2.22971 2.24003 2.26534 2.29713 Alpha virt. eigenvalues -- 2.31065 2.33199 2.34783 2.37956 2.40141 Alpha virt. eigenvalues -- 2.41165 2.44013 2.45364 2.47610 2.49628 Alpha virt. eigenvalues -- 2.51014 2.52499 2.56353 2.60608 2.63076 Alpha virt. eigenvalues -- 2.63639 2.64783 2.66397 2.67438 2.68465 Alpha virt. eigenvalues -- 2.70118 2.71849 2.74464 2.76500 2.78644 Alpha virt. eigenvalues -- 2.80307 2.82371 2.82932 2.88403 2.91739 Alpha virt. eigenvalues -- 2.93487 3.00084 3.01049 3.01731 3.16079 Alpha virt. eigenvalues -- 3.23299 3.28895 3.36379 3.41889 3.46783 Alpha virt. eigenvalues -- 3.49525 3.54581 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.467873 2 C 0.631204 3 O -0.531369 4 N -0.621195 5 C -0.091192 6 C 0.146667 7 C 0.052379 8 C 0.015236 9 O -0.520794 10 C 0.381020 11 O -0.495480 12 C -0.025790 13 O -0.559927 14 P 1.199716 15 O -0.492396 16 O -0.521520 17 O -0.528283 18 O -0.463321 19 O -0.504158 20 H 0.197522 21 H 0.199352 22 H 0.143431 23 H 0.254226 24 H 0.234485 25 H 0.137903 26 H 0.155066 27 H 0.202812 28 H 0.133578 29 H 0.275855 30 H 0.164037 31 H 0.175140 32 H 0.295634 33 H 0.297782 34 H 0.257823 35 H 0.272430 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072432 2 C 0.631204 3 O -0.531369 4 N -0.366969 5 C 0.143293 6 C 0.284570 7 C 0.207445 8 C 0.218048 9 O -0.520794 10 C 0.514598 11 O -0.219625 12 C 0.313387 13 O -0.559927 14 P 1.199716 15 O -0.492396 16 O -0.225885 17 O -0.230502 18 O -0.205498 19 O -0.231728 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 6781.5131 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5870 Y= -3.0993 Z= 2.8133 Tot= 4.9207 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H16N1O9P1\MILO\27-Sep-2006\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\N_acetyl_D_glucosa mine_6_phosphate_2965\\0,1\C,0,-4.9414048598,-1.9691577911,-0.77120532 16\C,0,-3.6525332166,-2.0380223706,0.0277852748\O,0,-3.5035979806,-2.8 62221236,0.931236298\N,0,-2.6856208404,-1.1381984011,-0.3173020712\C,0 ,-1.5475496728,-0.870033667,0.5650200308\C,0,-0.412998092,-1.913660013 3,0.4548271514\C,0,0.6989699119,-1.5116727991,1.4479338504\C,0,1.17866 78687,-0.0633596788,1.1959721313\O,0,0.0812026093,0.8438999276,1.11468 16193\C,0,-0.9433104305,0.4903411691,0.2019870135\O,0,-1.9381514746,1. 4677761527,0.2730352995\C,0,2.1298882898,0.069162927,0.0022241362\O,0, 2.6655234779,1.4111908084,0.0053130671\P,0,2.6514422921,2.3732220436,- 1.2640812138\O,0,3.2759720011,3.6853178992,-1.0246420431\O,0,1.0868736 522,2.327205265,-1.6932310933\O,0,3.305912705,1.536182239,-2.497726442 9\O,0,0.1448650953,-1.6351001173,2.7496659781\O,0,-0.808489937,-3.2435 998609,0.6524562153\H,0,-5.7443198248,-1.6121994375,-0.1171382037\H,0, -5.2079663063,-2.9780423056,-1.0969798793\H,0,-4.8783237426,-1.3131970 608,-1.6445536607\H,0,-2.9776093916,-0.3574423129,-0.8917871623\H,0,-1 .8926279571,-0.8273398399,1.603598513\H,0,0.0086173241,-1.846204488,-0 .5623747189\H,0,1.5397539558,-2.2105754064,1.3151161542\H,0,1.73657357 54,0.2757758093,2.07689732\H,0,-0.5274918386,0.450005599,-0.8192733007 \H,0,-1.5077793432,2.3159530022,0.0720745271\H,0,1.6414565811,-0.14459 33972,-0.9508742958\H,0,2.9746204463,-0.6176404989,0.117330219\H,0,0.9 560159941,2.745931165,-2.5605525252\H,0,4.2180592429,1.837580898,-2.64 63058506\H,0,0.8524849884,-1.5116118166,3.4002178635\H,0,-1.7030121823 ,-3.244137035,1.0533609206\\Version=IA64L-G03RevC.02\State=1-A\HF=-137 9.1701839\RMSD=6.485e-09\Dipole=0.3763592,0.5566137,-1.8156092\PG=C01 [X(C8H16N1O9P1)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 1 minutes 29.9 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 09:01:44 2006.