Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23361.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 23362. 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_166661 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.3408 -0.6196 -0.597 C 0.2105 -0.6227 -0.6108 C 0.7468 0.0925 0.664 C 0.1379 1.5086 0.8257 C -1.413 1.4714 0.6853 C -2.0241 2.8908 0.6216 C 1.8503 -2.2876 -1.2096 C 2.5929 -3.3978 -0.6648 N 0.7349 -1.9182 -0.6588 O -1.8517 -1.1864 -1.8003 O 2.1721 0.1828 0.6448 O 0.5134 2.0589 2.0886 O -1.8231 0.7354 -0.4898 O -3.4368 2.8396 0.4634 O 2.3379 -1.6902 -2.1609 H -1.7303 -1.2226 0.2295 H 0.5097 -0.0376 -1.4881 H 0.4891 -0.5001 1.548 H 0.5581 2.1514 0.0463 H -1.8368 0.974 1.5642 H -1.6057 3.4539 -0.2155 H -1.8108 3.4362 1.5435 H 3.5652 -3.0383 -0.3203 H 2.748 -4.1623 -1.4266 H 2.0946 -3.8606 0.1901 H 0.2728 -2.5679 -0.1687 H -2.8259 -1.2057 -1.6889 H 2.3918 0.6917 -0.1639 H 1.4938 2.0526 2.0993 H -3.7208 3.7777 0.4497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5514 estimate D2E/DX2 ! ! R2 R(1,10) 1.4249 estimate D2E/DX2 ! ! R3 R(1,13) 1.4423 estimate D2E/DX2 ! ! R4 R(1,16) 1.0947 estimate D2E/DX2 ! ! R5 R(2,3) 1.557 estimate D2E/DX2 ! ! R6 R(2,9) 1.3984 estimate D2E/DX2 ! ! R7 R(2,17) 1.0961 estimate D2E/DX2 ! ! R8 R(3,4) 1.5499 estimate D2E/DX2 ! ! R9 R(3,11) 1.4283 estimate D2E/DX2 ! ! R10 R(3,18) 1.095 estimate D2E/DX2 ! ! R11 R(4,5) 1.5577 estimate D2E/DX2 ! ! R12 R(4,12) 1.4278 estimate D2E/DX2 ! ! R13 R(4,19) 1.0942 estimate D2E/DX2 ! ! R14 R(5,6) 1.5467 estimate D2E/DX2 ! ! R15 R(5,13) 1.4459 estimate D2E/DX2 ! ! R16 R(5,20) 1.0952 estimate D2E/DX2 ! ! R17 R(6,14) 1.4225 estimate D2E/DX2 ! ! R18 R(6,21) 1.0922 estimate D2E/DX2 ! ! R19 R(6,22) 1.0922 estimate D2E/DX2 ! ! R20 R(7,8) 1.4425 estimate D2E/DX2 ! ! R21 R(7,9) 1.2977 estimate D2E/DX2 ! ! R22 R(7,15) 1.2246 estimate D2E/DX2 ! ! R23 R(8,23) 1.0924 estimate D2E/DX2 ! ! R24 R(8,24) 1.0903 estimate D2E/DX2 ! ! R25 R(8,25) 1.0924 estimate D2E/DX2 ! ! R26 R(9,26) 0.9359 estimate D2E/DX2 ! ! R27 R(10,27) 0.9807 estimate D2E/DX2 ! ! R28 R(11,28) 0.9804 estimate D2E/DX2 ! ! R29 R(12,29) 0.9805 estimate D2E/DX2 ! ! R30 R(14,30) 0.9802 estimate D2E/DX2 ! ! A1 A(2,1,10) 110.502 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.6899 estimate D2E/DX2 ! ! A3 A(2,1,16) 111.1861 estimate D2E/DX2 ! ! A4 A(10,1,13) 108.4569 estimate D2E/DX2 ! ! A5 A(10,1,16) 106.9118 estimate D2E/DX2 ! ! A6 A(13,1,16) 110.0231 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.6473 estimate D2E/DX2 ! ! A8 A(1,2,9) 112.1561 estimate D2E/DX2 ! ! A9 A(1,2,17) 106.2005 estimate D2E/DX2 ! ! A10 A(3,2,9) 108.9337 estimate D2E/DX2 ! ! A11 A(3,2,17) 108.4263 estimate D2E/DX2 ! ! A12 A(9,2,17) 111.387 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.7025 estimate D2E/DX2 ! ! A14 A(2,3,11) 111.2083 estimate D2E/DX2 ! ! A15 A(2,3,18) 109.3495 estimate D2E/DX2 ! ! A16 A(4,3,11) 109.6137 estimate D2E/DX2 ! ! A17 A(4,3,18) 108.5286 estimate D2E/DX2 ! ! A18 A(11,3,18) 106.2552 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.0956 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.9433 estimate D2E/DX2 ! ! A21 A(3,4,19) 108.1536 estimate D2E/DX2 ! ! A22 A(5,4,12) 110.534 estimate D2E/DX2 ! ! A23 A(5,4,19) 109.4015 estimate D2E/DX2 ! ! A24 A(12,4,19) 107.6149 estimate D2E/DX2 ! ! A25 A(4,5,6) 112.0355 estimate D2E/DX2 ! ! A26 A(4,5,13) 111.5796 estimate D2E/DX2 ! ! A27 A(4,5,20) 108.8921 estimate D2E/DX2 ! ! A28 A(6,5,13) 108.7594 estimate D2E/DX2 ! ! A29 A(6,5,20) 107.2745 estimate D2E/DX2 ! ! A30 A(13,5,20) 108.1351 estimate D2E/DX2 ! ! A31 A(5,6,14) 111.3427 estimate D2E/DX2 ! ! A32 A(5,6,21) 110.6925 estimate D2E/DX2 ! ! A33 A(5,6,22) 110.2641 estimate D2E/DX2 ! ! A34 A(14,6,21) 108.2868 estimate D2E/DX2 ! ! A35 A(14,6,22) 107.8069 estimate D2E/DX2 ! ! A36 A(21,6,22) 108.3411 estimate D2E/DX2 ! ! A37 A(8,7,9) 120.0842 estimate D2E/DX2 ! ! A38 A(8,7,15) 117.6371 estimate D2E/DX2 ! ! A39 A(9,7,15) 122.2156 estimate D2E/DX2 ! ! A40 A(7,8,23) 108.907 estimate D2E/DX2 ! ! A41 A(7,8,24) 110.4254 estimate D2E/DX2 ! ! A42 A(7,8,25) 112.7554 estimate D2E/DX2 ! ! A43 A(23,8,24) 108.9339 estimate D2E/DX2 ! ! A44 A(23,8,25) 107.3754 estimate D2E/DX2 ! ! A45 A(24,8,25) 108.3377 estimate D2E/DX2 ! ! A46 A(2,9,7) 126.9128 estimate D2E/DX2 ! ! A47 A(2,9,26) 116.1033 estimate D2E/DX2 ! ! A48 A(7,9,26) 116.6842 estimate D2E/DX2 ! ! A49 A(1,10,27) 105.5497 estimate D2E/DX2 ! ! A50 A(3,11,28) 105.5168 estimate D2E/DX2 ! ! A51 A(4,12,29) 105.6725 estimate D2E/DX2 ! ! A52 A(1,13,5) 116.345 estimate D2E/DX2 ! ! A53 A(6,14,30) 104.7644 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 175.9396 estimate D2E/DX2 ! ! D2 D(10,1,2,9) -62.9039 estimate D2E/DX2 ! ! D3 D(10,1,2,17) 58.9885 estimate D2E/DX2 ! ! D4 D(13,1,2,3) 56.4148 estimate D2E/DX2 ! ! D5 D(13,1,2,9) 177.5712 estimate D2E/DX2 ! ! D6 D(13,1,2,17) -60.5363 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -65.5046 estimate D2E/DX2 ! ! D8 D(16,1,2,9) 55.6519 estimate D2E/DX2 ! ! D9 D(16,1,2,17) 177.5443 estimate D2E/DX2 ! ! D10 D(2,1,10,27) 176.1807 estimate D2E/DX2 ! ! D11 D(13,1,10,27) -63.5529 estimate D2E/DX2 ! ! D12 D(16,1,10,27) 55.0516 estimate D2E/DX2 ! ! D13 D(2,1,13,5) -59.7634 estimate D2E/DX2 ! ! D14 D(10,1,13,5) 179.4662 estimate D2E/DX2 ! ! D15 D(16,1,13,5) 62.8485 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -53.5451 estimate D2E/DX2 ! ! D17 D(1,2,3,11) -176.3631 estimate D2E/DX2 ! ! D18 D(1,2,3,18) 66.6046 estimate D2E/DX2 ! ! D19 D(9,2,3,4) -176.6258 estimate D2E/DX2 ! ! D20 D(9,2,3,11) 60.5563 estimate D2E/DX2 ! ! D21 D(9,2,3,18) -56.4761 estimate D2E/DX2 ! ! D22 D(17,2,3,4) 61.9988 estimate D2E/DX2 ! ! D23 D(17,2,3,11) -60.8192 estimate D2E/DX2 ! ! D24 D(17,2,3,18) -177.8515 estimate D2E/DX2 ! ! D25 D(1,2,9,7) 149.3929 estimate D2E/DX2 ! ! D26 D(1,2,9,26) -37.1449 estimate D2E/DX2 ! ! D27 D(3,2,9,7) -89.0408 estimate D2E/DX2 ! ! D28 D(3,2,9,26) 84.4214 estimate D2E/DX2 ! ! D29 D(17,2,9,7) 30.5117 estimate D2E/DX2 ! ! D30 D(17,2,9,26) -156.026 estimate D2E/DX2 ! ! D31 D(2,3,4,5) 49.688 estimate D2E/DX2 ! ! D32 D(2,3,4,12) 172.3665 estimate D2E/DX2 ! ! D33 D(2,3,4,19) -70.3908 estimate D2E/DX2 ! ! D34 D(11,3,4,5) 173.4104 estimate D2E/DX2 ! ! D35 D(11,3,4,12) -63.9111 estimate D2E/DX2 ! ! D36 D(11,3,4,19) 53.3316 estimate D2E/DX2 ! ! D37 D(18,3,4,5) -70.942 estimate D2E/DX2 ! ! D38 D(18,3,4,12) 51.7365 estimate D2E/DX2 ! ! D39 D(18,3,4,19) 168.9793 estimate D2E/DX2 ! ! D40 D(2,3,11,28) 59.4562 estimate D2E/DX2 ! ! D41 D(4,3,11,28) -64.5556 estimate D2E/DX2 ! ! D42 D(18,3,11,28) 178.36 estimate D2E/DX2 ! ! D43 D(3,4,5,6) -171.0784 estimate D2E/DX2 ! ! D44 D(3,4,5,13) -48.8583 estimate D2E/DX2 ! ! D45 D(3,4,5,20) 70.4252 estimate D2E/DX2 ! ! D46 D(12,4,5,6) 66.5849 estimate D2E/DX2 ! ! D47 D(12,4,5,13) -171.195 estimate D2E/DX2 ! ! D48 D(12,4,5,20) -51.9115 estimate D2E/DX2 ! ! D49 D(19,4,5,6) -51.7432 estimate D2E/DX2 ! ! D50 D(19,4,5,13) 70.4768 estimate D2E/DX2 ! ! D51 D(19,4,5,20) -170.2396 estimate D2E/DX2 ! ! D52 D(3,4,12,29) 57.2443 estimate D2E/DX2 ! ! D53 D(5,4,12,29) -179.7465 estimate D2E/DX2 ! ! D54 D(19,4,12,29) -60.3337 estimate D2E/DX2 ! ! D55 D(4,5,6,14) 178.6901 estimate D2E/DX2 ! ! D56 D(4,5,6,21) 58.1795 estimate D2E/DX2 ! ! D57 D(4,5,6,22) -61.6896 estimate D2E/DX2 ! ! D58 D(13,5,6,14) 54.8757 estimate D2E/DX2 ! ! D59 D(13,5,6,21) -65.6349 estimate D2E/DX2 ! ! D60 D(13,5,6,22) 174.4961 estimate D2E/DX2 ! ! D61 D(20,5,6,14) -61.8595 estimate D2E/DX2 ! ! D62 D(20,5,6,21) 177.6299 estimate D2E/DX2 ! ! D63 D(20,5,6,22) 57.7609 estimate D2E/DX2 ! ! D64 D(4,5,13,1) 55.9138 estimate D2E/DX2 ! ! D65 D(6,5,13,1) 179.9992 estimate D2E/DX2 ! ! D66 D(20,5,13,1) -63.8176 estimate D2E/DX2 ! ! D67 D(5,6,14,30) 179.0995 estimate D2E/DX2 ! ! D68 D(21,6,14,30) -58.9846 estimate D2E/DX2 ! ! D69 D(22,6,14,30) 58.0308 estimate D2E/DX2 ! ! D70 D(9,7,8,23) -117.2712 estimate D2E/DX2 ! ! D71 D(9,7,8,24) 123.1549 estimate D2E/DX2 ! ! D72 D(9,7,8,25) 1.805 estimate D2E/DX2 ! ! D73 D(15,7,8,23) 59.9035 estimate D2E/DX2 ! ! D74 D(15,7,8,24) -59.6704 estimate D2E/DX2 ! ! D75 D(15,7,8,25) 178.9796 estimate D2E/DX2 ! ! D76 D(8,7,9,2) 148.8362 estimate D2E/DX2 ! ! D77 D(8,7,9,26) -24.5929 estimate D2E/DX2 ! ! D78 D(15,7,9,2) -28.2052 estimate D2E/DX2 ! ! D79 D(15,7,9,26) 158.3657 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 172 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551364 0.000000 3 C 2.540725 1.556998 0.000000 4 C 2.956326 2.571234 1.549918 0.000000 5 C 2.453933 2.949726 2.562529 1.557686 0.000000 6 C 3.778200 4.342457 3.938295 2.574175 1.546673 7 C 3.652482 2.412343 3.223812 4.635288 5.326336 8 C 4.816325 3.657858 4.166052 5.685189 6.448187 9 N 2.449227 1.398435 2.406835 3.781945 4.231958 10 O 1.424855 2.446495 3.802705 4.256455 3.665319 11 O 3.811349 2.464394 1.428287 2.434839 3.809865 12 O 4.221951 3.817000 2.439404 1.427847 2.454674 13 O 1.442266 2.448388 2.889457 2.484733 1.445938 14 O 4.181355 5.142395 5.008923 3.831619 2.452953 15 O 4.138212 2.840457 3.699957 4.898173 5.671492 16 H 1.094724 2.198338 2.838010 3.362303 2.750649 17 H 2.134744 1.096138 2.169027 2.807604 3.270707 18 H 2.822028 2.180153 1.095007 2.163316 2.872116 19 H 3.420248 2.871974 2.157830 1.094177 2.180815 20 H 2.730634 3.386962 2.874438 2.174999 1.095207 21 H 4.099892 4.480347 4.196044 2.812193 2.186065 22 H 4.610006 5.020093 4.300601 2.833427 2.180640 23 H 5.476816 4.144095 4.325984 5.808098 6.791988 24 H 5.473321 4.430937 5.145749 6.636609 7.315232 25 H 4.788066 3.830832 4.203349 5.749867 6.401461 26 H 2.565739 1.995780 2.827683 4.198200 4.459505 27 H 1.934239 3.274433 4.470531 4.740754 3.847074 28 H 3.979873 2.585621 1.936617 2.593588 3.975623 29 H 4.737683 4.018548 2.541670 1.938158 3.284307 30 H 5.108447 5.995273 5.795349 4.492188 3.271157 6 7 8 9 10 6 C 0.000000 7 C 6.721614 0.000000 8 C 7.906833 1.442500 0.000000 9 N 5.690166 1.297673 2.375167 0.000000 10 O 4.745406 3.907220 5.092555 2.920454 0.000000 11 O 4.994186 3.105677 3.835730 2.859916 4.903487 12 O 3.046810 5.617605 6.456091 4.838863 5.590100 13 O 2.433384 4.811498 6.051035 3.689650 2.326272 14 O 1.422452 7.552518 8.748444 6.426436 4.883191 15 O 6.910493 1.224587 2.284565 2.208596 4.235162 16 H 4.142478 4.003240 4.921517 2.711116 2.033749 17 H 4.409819 2.633870 4.038377 2.067634 2.644508 18 H 4.321180 3.557018 4.209409 2.634652 4.142640 19 H 2.746896 4.790802 5.953125 4.134014 4.511981 20 H 2.144224 5.650372 6.610849 4.463204 3.998426 21 H 1.092189 6.774732 8.048348 5.876596 4.909632 22 H 1.092180 7.331105 8.424531 6.324580 5.705357 23 H 8.202541 2.072507 1.092377 3.062647 5.912930 24 H 8.758669 2.089846 1.090347 3.110960 5.491163 25 H 7.920308 2.119710 1.092401 2.518399 5.165881 26 H 5.974758 1.910641 2.513506 0.935866 3.013994 27 H 4.771017 4.823596 5.934431 3.774660 0.980739 28 H 4.995320 3.203582 4.124967 3.130786 4.920605 29 H 3.906635 5.469300 6.209278 4.893904 6.073744 30 H 1.922221 8.401089 9.622511 7.316099 5.761799 11 12 13 14 15 11 O 0.000000 12 O 2.890605 0.000000 13 O 4.189786 3.722772 0.000000 14 O 6.208965 4.342217 2.817849 0.000000 15 O 3.377510 5.953386 5.098042 7.794434 0.000000 16 H 4.168495 4.388472 2.088006 4.412292 4.741615 17 H 2.713192 4.145854 2.652562 5.259420 2.554616 18 H 2.028451 2.615592 3.320445 5.267129 4.311652 19 H 2.615069 2.044882 2.821803 4.075146 4.774653 20 H 4.188385 2.641106 2.067857 2.692995 6.196971 21 H 5.070699 3.427169 2.740939 2.047241 6.767446 22 H 5.220705 2.756083 3.380648 2.041182 7.564011 23 H 3.639729 6.410751 6.580526 9.175614 2.590646 24 H 4.847912 7.486882 6.764615 9.531550 2.611256 25 H 4.069624 6.414435 6.077323 8.692742 3.208899 26 H 3.440272 5.153695 3.925263 6.588000 3.000643 27 H 5.688066 6.006500 2.492252 4.622775 5.207913 28 H 0.980430 3.235951 4.227707 6.243361 3.108756 29 H 2.464105 0.980479 4.409113 5.254175 5.733268 30 H 6.905624 4.854762 3.706685 0.980242 8.568606 16 17 18 19 20 16 H 0.000000 17 H 3.061368 0.000000 18 H 2.680706 3.071194 0.000000 19 H 4.080957 2.673658 3.048002 0.000000 20 H 2.572512 3.980695 2.753733 3.070153 0.000000 21 H 4.699277 4.276096 4.809598 2.539109 3.061151 22 H 4.841229 5.161648 4.558949 3.082857 2.462424 23 H 5.625066 4.438923 4.404020 6.009162 6.987954 24 H 5.607109 4.693284 5.230926 6.843092 7.506454 25 H 4.646553 4.465825 3.964150 6.206904 6.381020 26 H 2.445568 2.863452 2.696227 4.732802 4.471958 27 H 2.209272 3.539916 4.686643 5.072721 4.038820 28 H 4.561909 2.414060 2.823341 2.353160 4.576798 29 H 4.961644 4.266946 2.798148 2.258341 3.541554 30 H 5.386425 6.017368 6.101565 4.595277 3.557007 21 22 23 24 25 21 H 0.000000 22 H 1.771005 0.000000 23 H 8.300473 8.619413 0.000000 24 H 8.855957 9.345660 1.776258 0.000000 25 H 8.207231 8.386127 1.760497 1.769653 0.000000 26 H 6.308172 6.581963 3.329288 3.201724 2.262469 27 H 5.037030 5.746832 6.788052 6.314954 5.898343 28 H 4.859261 5.301824 3.913340 5.028181 4.575705 29 H 4.114467 3.625416 6.005200 7.254652 6.242751 30 H 2.240756 2.227357 10.006825 10.411987 9.603640 26 27 28 29 30 26 H 0.000000 27 H 3.710598 0.000000 28 H 3.887824 5.757616 0.000000 29 H 5.289961 6.605058 2.789360 0.000000 30 H 7.523158 5.496247 6.874866 5.734911 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209849 -1.450624 -0.405130 2 6 0 -0.776257 -0.364117 0.098683 3 6 0 -0.259980 1.044729 -0.317075 4 6 0 1.200281 1.279744 0.146229 5 6 0 2.116412 0.087563 -0.260949 6 6 0 3.521535 0.191229 0.377078 7 6 0 -3.183745 -0.225552 0.163500 8 6 0 -4.320565 0.168235 -0.632350 9 7 0 -2.065402 -0.544043 -0.412544 10 8 0 -0.195505 -2.740090 0.045622 11 8 0 -1.099734 2.076757 0.202284 12 8 0 1.694737 2.501587 -0.402735 13 8 0 1.531283 -1.182527 0.106793 14 8 0 4.335471 -0.919334 0.019966 15 8 0 -3.304706 -0.193639 1.381680 16 1 0 0.232106 -1.488104 -1.498986 17 1 0 -0.767798 -0.427194 1.192972 18 1 0 -0.298383 1.137993 -1.407427 19 1 0 1.199980 1.382359 1.235584 20 1 0 2.251091 0.098923 -1.347784 21 1 0 3.449133 0.226865 1.466282 22 1 0 4.025745 1.098146 0.036300 23 1 0 -4.582564 1.200418 -0.388951 24 1 0 -5.175560 -0.473673 -0.418360 25 1 0 -4.119840 0.126962 -1.705358 26 1 0 -2.119303 -0.847336 -1.296259 27 1 0 0.435119 -3.371208 -0.361627 28 1 0 -1.078701 1.966704 1.176291 29 1 0 1.073442 3.197792 -0.101688 30 1 0 5.195808 -0.749616 0.458018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0279369 0.3576467 0.2848191 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1129.3184658648 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) 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) 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) = -819.903101666 A.U. after 14 cycles Convg = 0.5767D-08 -V/T = 2.0083 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17009 -19.16558 -19.16357 -19.15739 -19.14451 Alpha occ. eigenvalues -- -19.08665 -14.35170 -10.30479 -10.26791 -10.25560 Alpha occ. eigenvalues -- -10.25296 -10.25254 -10.23783 -10.23723 -10.17970 Alpha occ. eigenvalues -- -1.06741 -1.04763 -1.03186 -1.02142 -1.01804 Alpha occ. eigenvalues -- -1.00312 -0.94502 -0.79532 -0.77864 -0.73901 Alpha occ. eigenvalues -- -0.69371 -0.65136 -0.63058 -0.61756 -0.59062 Alpha occ. eigenvalues -- -0.54834 -0.54199 -0.52386 -0.51276 -0.49438 Alpha occ. eigenvalues -- -0.48711 -0.47808 -0.46838 -0.46221 -0.44404 Alpha occ. eigenvalues -- -0.43651 -0.42557 -0.41264 -0.40585 -0.39660 Alpha occ. eigenvalues -- -0.38135 -0.36855 -0.36054 -0.35363 -0.34423 Alpha occ. eigenvalues -- -0.33989 -0.32481 -0.30705 -0.30098 -0.28307 Alpha occ. eigenvalues -- -0.27007 -0.26604 -0.23970 -0.23125 Alpha virt. eigenvalues -- 0.02999 0.04927 0.06253 0.06597 0.08082 Alpha virt. eigenvalues -- 0.09016 0.09625 0.11132 0.12676 0.13821 Alpha virt. eigenvalues -- 0.14150 0.15196 0.15597 0.16074 0.16741 Alpha virt. eigenvalues -- 0.18343 0.18535 0.19379 0.20419 0.21885 Alpha virt. eigenvalues -- 0.22361 0.22896 0.23743 0.24377 0.26963 Alpha virt. eigenvalues -- 0.27713 0.29366 0.30044 0.33407 0.35194 Alpha virt. eigenvalues -- 0.45471 0.49057 0.52179 0.52638 0.54400 Alpha virt. eigenvalues -- 0.55497 0.56785 0.57013 0.57999 0.59430 Alpha virt. eigenvalues -- 0.59437 0.61586 0.62180 0.63093 0.63733 Alpha virt. eigenvalues -- 0.66211 0.67202 0.68965 0.69712 0.71090 Alpha virt. eigenvalues -- 0.72111 0.74040 0.75491 0.77578 0.77759 Alpha virt. eigenvalues -- 0.80065 0.80504 0.81798 0.82894 0.83363 Alpha virt. eigenvalues -- 0.84136 0.84828 0.85333 0.86998 0.88162 Alpha virt. eigenvalues -- 0.88430 0.90362 0.91735 0.91831 0.92823 Alpha virt. eigenvalues -- 0.93815 0.94160 0.94827 0.95742 0.96454 Alpha virt. eigenvalues -- 0.98361 0.98667 1.01383 1.02868 1.03339 Alpha virt. eigenvalues -- 1.06728 1.08284 1.09679 1.11909 1.13863 Alpha virt. eigenvalues -- 1.15949 1.16914 1.19426 1.20573 1.23080 Alpha virt. eigenvalues -- 1.24451 1.24919 1.29322 1.30531 1.30684 Alpha virt. eigenvalues -- 1.33710 1.36895 1.39261 1.41166 1.43154 Alpha virt. eigenvalues -- 1.45805 1.47228 1.52356 1.53627 1.54419 Alpha virt. eigenvalues -- 1.56068 1.59767 1.59937 1.64591 1.66682 Alpha virt. eigenvalues -- 1.67225 1.70236 1.72569 1.73037 1.74469 Alpha virt. eigenvalues -- 1.75738 1.77296 1.78271 1.80898 1.82506 Alpha virt. eigenvalues -- 1.85155 1.85851 1.86081 1.87285 1.88507 Alpha virt. eigenvalues -- 1.89651 1.90405 1.91697 1.93183 1.94696 Alpha virt. eigenvalues -- 1.96209 1.96761 2.01206 2.03226 2.04914 Alpha virt. eigenvalues -- 2.05730 2.06982 2.07368 2.09156 2.10288 Alpha virt. eigenvalues -- 2.10959 2.13652 2.14463 2.19032 2.20574 Alpha virt. eigenvalues -- 2.21894 2.23895 2.26325 2.29096 2.30679 Alpha virt. eigenvalues -- 2.33520 2.35303 2.37330 2.39761 2.41760 Alpha virt. eigenvalues -- 2.42300 2.43264 2.44292 2.47517 2.49241 Alpha virt. eigenvalues -- 2.52632 2.56254 2.56819 2.59009 2.60265 Alpha virt. eigenvalues -- 2.61721 2.67420 2.71873 2.73152 2.79206 Alpha virt. eigenvalues -- 2.82066 2.85668 2.88064 2.89510 2.94138 Alpha virt. eigenvalues -- 2.96827 2.98452 2.99214 3.03101 3.06185 Alpha virt. eigenvalues -- 3.27400 3.74170 3.77254 3.81985 3.88848 Alpha virt. eigenvalues -- 4.04500 4.11129 4.16642 4.18832 4.23034 Alpha virt. eigenvalues -- 4.32831 4.36948 4.48425 4.51410 4.63783 Alpha virt. eigenvalues -- 4.66220 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.345142 2 C -0.027215 3 C 0.104049 4 C 0.109154 5 C 0.123300 6 C -0.041073 7 C 0.589622 8 C -0.526437 9 N -0.544042 10 O -0.608284 11 O -0.622316 12 O -0.637389 13 O -0.502965 14 O -0.617663 15 O -0.528195 16 H 0.102433 17 H 0.182445 18 H 0.140062 19 H 0.112654 20 H 0.139907 21 H 0.127546 22 H 0.149492 23 H 0.198581 24 H 0.183197 25 H 0.128286 26 H 0.317152 27 H 0.406302 28 H 0.399933 29 H 0.403345 30 H 0.392975 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.447575 2 C 0.155230 3 C 0.244111 4 C 0.221809 5 C 0.263207 6 C 0.235965 7 C 0.589622 8 C -0.016372 9 N -0.226890 10 O -0.201982 11 O -0.222383 12 O -0.234044 13 O -0.502965 14 O -0.224688 15 O -0.528195 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3810.3329 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9636 Y= 1.0053 Z= -2.3049 Tot= 3.1904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.086197224 RMS 0.012096259 Step number 1 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00459 0.00513 0.01199 0.01318 Eigenvalues --- 0.01323 0.01363 0.01395 0.01527 0.01712 Eigenvalues --- 0.02174 0.02266 0.02726 0.02916 0.03045 Eigenvalues --- 0.04235 0.04322 0.04631 0.04741 0.04878 Eigenvalues --- 0.05116 0.05218 0.05590 0.05619 0.05834 Eigenvalues --- 0.06097 0.06803 0.07215 0.07544 0.07622 Eigenvalues --- 0.07906 0.09236 0.11356 0.11623 0.11750 Eigenvalues --- 0.13882 0.14503 0.15948 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16724 0.17512 0.18679 0.19220 0.19830 Eigenvalues --- 0.22017 0.22042 0.24977 0.25000 0.25677 Eigenvalues --- 0.26480 0.27067 0.27302 0.27936 0.34113 Eigenvalues --- 0.34218 0.34240 0.34272 0.34334 0.34537 Eigenvalues --- 0.34539 0.34561 0.34562 0.34773 0.37347 Eigenvalues --- 0.38009 0.39245 0.41236 0.41300 0.41738 Eigenvalues --- 0.42093 0.45881 0.51242 0.51292 0.51301 Eigenvalues --- 0.51338 0.61006 0.67844 0.933801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=1.402D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.281D-01. Angle between NR and scaled steps= 56.88 degrees. Angle between quadratic step and forces= 27.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05598479 RMS(Int)= 0.00109939 Iteration 2 RMS(Cart)= 0.00177180 RMS(Int)= 0.00017170 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00017170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93165 -0.01127 0.00000 -0.02778 -0.02772 2.90393 R2 2.69259 -0.02149 0.00000 -0.03940 -0.03940 2.65319 R3 2.72549 -0.01695 0.00000 -0.03341 -0.03339 2.69209 R4 2.06873 0.00756 0.00000 0.01606 0.01606 2.08479 R5 2.94230 -0.00501 0.00000 -0.01199 -0.01197 2.93033 R6 2.64266 0.03606 0.00000 0.06144 0.06144 2.70410 R7 2.07140 -0.00070 0.00000 -0.00150 -0.00150 2.06990 R8 2.92892 -0.00956 0.00000 -0.02254 -0.02256 2.90636 R9 2.69907 -0.00163 0.00000 -0.00301 -0.00301 2.69606 R10 2.06926 0.00056 0.00000 0.00119 0.00119 2.07046 R11 2.94360 -0.01510 0.00000 -0.03810 -0.03815 2.90545 R12 2.69824 -0.00489 0.00000 -0.00903 -0.00903 2.68921 R13 2.06770 0.00655 0.00000 0.01389 0.01389 2.08158 R14 2.92279 -0.01768 0.00000 -0.04339 -0.04339 2.87939 R15 2.73243 -0.01407 0.00000 -0.02777 -0.02778 2.70465 R16 2.06964 0.00430 0.00000 0.00915 0.00915 2.07879 R17 2.68804 0.00565 0.00000 0.01030 0.01030 2.69834 R18 2.06394 0.00625 0.00000 0.01319 0.01319 2.07713 R19 2.06392 0.00425 0.00000 0.00897 0.00897 2.07289 R20 2.72593 0.05327 0.00000 0.10233 0.10233 2.82826 R21 2.45225 0.08290 0.00000 0.10279 0.10279 2.55504 R22 2.31413 0.02278 0.00000 0.02145 0.02145 2.33558 R23 2.06429 0.00050 0.00000 0.00105 0.00105 2.06535 R24 2.06046 0.00259 0.00000 0.00544 0.00544 2.06590 R25 2.06434 0.00458 0.00000 0.00967 0.00967 2.07401 R26 1.76853 0.08620 0.00000 0.11678 0.11678 1.88531 R27 1.85333 -0.00869 0.00000 -0.01356 -0.01356 1.83976 R28 1.85274 -0.00680 0.00000 -0.01061 -0.01061 1.84213 R29 1.85284 -0.00827 0.00000 -0.01289 -0.01289 1.83994 R30 1.85239 -0.01067 0.00000 -0.01663 -0.01663 1.83576 A1 1.92862 -0.00832 0.00000 -0.02659 -0.02656 1.90206 A2 1.91445 0.00660 0.00000 0.01755 0.01753 1.93198 A3 1.94056 -0.00094 0.00000 -0.00314 -0.00303 1.93753 A4 1.89293 -0.00234 0.00000 -0.00964 -0.00960 1.88333 A5 1.86596 0.00762 0.00000 0.03144 0.03146 1.89743 A6 1.92027 -0.00277 0.00000 -0.00993 -0.00992 1.91035 A7 1.91371 -0.00682 0.00000 -0.01817 -0.01820 1.89551 A8 1.95749 0.00279 0.00000 0.00869 0.00874 1.96624 A9 1.85355 0.00155 0.00000 0.00403 0.00402 1.85757 A10 1.90125 0.00625 0.00000 0.02433 0.02435 1.92560 A11 1.89240 0.00158 0.00000 0.00428 0.00437 1.89677 A12 1.94407 -0.00565 0.00000 -0.02425 -0.02425 1.91982 A13 1.94958 -0.00039 0.00000 0.00106 0.00107 1.95065 A14 1.94095 -0.00065 0.00000 0.00015 0.00010 1.94105 A15 1.90851 0.00157 0.00000 0.00493 0.00491 1.91342 A16 1.91312 0.00337 0.00000 0.01112 0.01110 1.92422 A17 1.89418 -0.00199 0.00000 -0.00741 -0.00740 1.88678 A18 1.85450 -0.00204 0.00000 -0.01066 -0.01063 1.84388 A19 1.93898 0.00109 0.00000 0.00285 0.00277 1.94176 A20 1.91887 0.00236 0.00000 0.00645 0.00636 1.92524 A21 1.88764 -0.00094 0.00000 -0.00191 -0.00195 1.88569 A22 1.92918 -0.00650 0.00000 -0.02518 -0.02511 1.90407 A23 1.90942 0.00018 0.00000 -0.00185 -0.00178 1.90764 A24 1.87824 0.00401 0.00000 0.02070 0.02063 1.89887 A25 1.95539 0.00076 0.00000 -0.00145 -0.00150 1.95389 A26 1.94743 -0.00084 0.00000 -0.00653 -0.00664 1.94079 A27 1.90053 -0.00130 0.00000 -0.00295 -0.00294 1.89758 A28 1.89821 -0.00301 0.00000 -0.01136 -0.01142 1.88679 A29 1.87229 0.00138 0.00000 0.00751 0.00753 1.87982 A30 1.88731 0.00322 0.00000 0.01612 0.01618 1.90349 A31 1.94330 -0.01318 0.00000 -0.03736 -0.03733 1.90597 A32 1.93195 -0.00214 0.00000 -0.01363 -0.01349 1.91846 A33 1.92447 -0.00604 0.00000 -0.02886 -0.02876 1.89572 A34 1.88996 0.00966 0.00000 0.03596 0.03545 1.92542 A35 1.88159 0.01142 0.00000 0.04167 0.04090 1.92248 A36 1.89091 0.00121 0.00000 0.00572 0.00465 1.89556 A37 2.09586 -0.01415 0.00000 -0.03742 -0.03742 2.05845 A38 2.05315 0.01339 0.00000 0.03543 0.03543 2.08858 A39 2.13306 0.00077 0.00000 0.00205 0.00205 2.13511 A40 1.90079 -0.00293 0.00000 -0.01141 -0.01142 1.88937 A41 1.92729 0.00088 0.00000 0.00264 0.00254 1.92983 A42 1.96795 0.00611 0.00000 0.02292 0.02287 1.99082 A43 1.90125 -0.00206 0.00000 -0.01057 -0.01062 1.89063 A44 1.87405 -0.00058 0.00000 -0.00108 -0.00104 1.87301 A45 1.89085 -0.00169 0.00000 -0.00358 -0.00371 1.88714 A46 2.21505 -0.01413 0.00000 -0.04050 -0.04050 2.17455 A47 2.02638 0.00586 0.00000 0.01621 0.01621 2.04259 A48 2.03652 0.00829 0.00000 0.02469 0.02469 2.06121 A49 1.84219 0.00149 0.00000 0.00518 0.00518 1.84737 A50 1.84162 0.00697 0.00000 0.02419 0.02419 1.86580 A51 1.84433 -0.00150 0.00000 -0.00522 -0.00522 1.83911 A52 2.03060 -0.00201 0.00000 -0.01117 -0.01107 2.01953 A53 1.82848 0.00658 0.00000 0.02284 0.02284 1.85133 D1 3.07072 -0.00366 0.00000 -0.01772 -0.01771 3.05302 D2 -1.09788 0.00138 0.00000 0.00632 0.00625 -1.09163 D3 1.02954 -0.00290 0.00000 -0.01575 -0.01582 1.01372 D4 0.98462 0.00024 0.00000 -0.00033 -0.00021 0.98441 D5 3.09920 0.00529 0.00000 0.02370 0.02375 3.12295 D6 -1.05656 0.00100 0.00000 0.00163 0.00167 -1.05488 D7 -1.14327 -0.00012 0.00000 0.00234 0.00240 -1.14087 D8 0.97131 0.00493 0.00000 0.02638 0.02636 0.99767 D9 3.09873 0.00064 0.00000 0.00431 0.00429 3.10302 D10 3.07493 0.00001 0.00000 0.00705 0.00679 3.08173 D11 -1.10921 0.00161 0.00000 0.00645 0.00661 -1.10260 D12 0.96083 0.00126 0.00000 0.00681 0.00691 0.96774 D13 -1.04307 -0.00390 0.00000 -0.01634 -0.01640 -1.05946 D14 3.13228 0.00373 0.00000 0.01149 0.01150 -3.13941 D15 1.09691 -0.00254 0.00000 -0.01520 -0.01520 1.08171 D16 -0.93454 0.00344 0.00000 0.01219 0.01215 -0.92239 D17 -3.07812 -0.00017 0.00000 -0.00307 -0.00312 -3.08123 D18 1.16247 0.00175 0.00000 0.00688 0.00684 1.16931 D19 -3.08270 0.00030 0.00000 -0.00274 -0.00266 -3.08536 D20 1.05691 -0.00331 0.00000 -0.01800 -0.01792 1.03898 D21 -0.98569 -0.00139 0.00000 -0.00805 -0.00797 -0.99367 D22 1.08208 0.00247 0.00000 0.00956 0.00953 1.09161 D23 -1.06150 -0.00114 0.00000 -0.00570 -0.00573 -1.06723 D24 -3.10410 0.00078 0.00000 0.00425 0.00422 -3.09988 D25 2.60740 0.00093 0.00000 -0.00090 -0.00102 2.60638 D26 -0.64830 0.00186 0.00000 0.00540 0.00529 -0.64301 D27 -1.55405 -0.00156 0.00000 -0.00139 -0.00120 -1.55526 D28 1.47343 -0.00062 0.00000 0.00491 0.00510 1.47854 D29 0.53253 0.00094 0.00000 0.00465 0.00457 0.53710 D30 -2.72317 0.00187 0.00000 0.01095 0.01088 -2.71229 D31 0.86722 0.00226 0.00000 0.00891 0.00890 0.87612 D32 3.00836 -0.00361 0.00000 -0.01663 -0.01667 2.99169 D33 -1.22855 0.00197 0.00000 0.01069 0.01066 -1.21789 D34 3.02658 0.00357 0.00000 0.01781 0.01784 3.04442 D35 -1.11546 -0.00230 0.00000 -0.00774 -0.00774 -1.12320 D36 0.93081 0.00328 0.00000 0.01958 0.01959 0.95041 D37 -1.23817 0.00186 0.00000 0.00701 0.00701 -1.23116 D38 0.90297 -0.00401 0.00000 -0.01854 -0.01856 0.88441 D39 2.94924 0.00157 0.00000 0.00878 0.00877 2.95801 D40 1.03771 -0.00166 0.00000 -0.01121 -0.01118 1.02652 D41 -1.12671 -0.00311 0.00000 -0.02055 -0.02059 -1.14730 D42 3.11297 -0.00136 0.00000 -0.01164 -0.01162 3.10135 D43 -2.98588 0.00098 0.00000 0.00337 0.00338 -2.98250 D44 -0.85274 -0.00299 0.00000 -0.01718 -0.01717 -0.86991 D45 1.22915 -0.00035 0.00000 -0.00314 -0.00313 1.22602 D46 1.16213 0.00173 0.00000 0.01066 0.01065 1.17278 D47 -2.98792 -0.00224 0.00000 -0.00990 -0.00990 -2.99782 D48 -0.90603 0.00040 0.00000 0.00415 0.00414 -0.90189 D49 -0.90309 0.00061 0.00000 0.00159 0.00155 -0.90154 D50 1.23005 -0.00336 0.00000 -0.01897 -0.01900 1.21105 D51 -2.97124 -0.00072 0.00000 -0.00492 -0.00496 -2.97621 D52 0.99910 -0.00028 0.00000 -0.00369 -0.00358 0.99552 D53 -3.13717 -0.00167 0.00000 -0.01270 -0.01264 3.13338 D54 -1.05302 -0.00275 0.00000 -0.01683 -0.01700 -1.07002 D55 3.11873 0.00002 0.00000 0.00084 0.00075 3.11948 D56 1.01542 -0.00194 0.00000 -0.01044 -0.01045 1.00497 D57 -1.07669 0.00183 0.00000 0.00987 0.00997 -1.06671 D58 0.95776 0.00273 0.00000 0.01827 0.01818 0.97594 D59 -1.14555 0.00076 0.00000 0.00699 0.00698 -1.13857 D60 3.04553 0.00453 0.00000 0.02730 0.02740 3.07293 D61 -1.07965 -0.00024 0.00000 0.00117 0.00108 -1.07857 D62 3.10023 -0.00220 0.00000 -0.01011 -0.01012 3.09011 D63 1.00812 0.00156 0.00000 0.01020 0.01030 1.01842 D64 0.97588 0.00113 0.00000 0.01309 0.01299 0.98887 D65 3.14158 -0.00059 0.00000 -0.00122 -0.00120 3.14037 D66 -1.11383 0.00117 0.00000 0.01031 0.01027 -1.10356 D67 3.12588 -0.00125 0.00000 -0.00545 -0.00556 3.12032 D68 -1.02948 -0.00582 0.00000 -0.02213 -0.02312 -1.05260 D69 1.01283 0.00683 0.00000 0.02592 0.02702 1.03985 D70 -2.04677 -0.00119 0.00000 -0.00495 -0.00491 -2.05168 D71 2.14946 0.00263 0.00000 0.01353 0.01356 2.16302 D72 0.03150 -0.00006 0.00000 0.00038 0.00031 0.03182 D73 1.04551 -0.00107 0.00000 -0.00363 -0.00360 1.04191 D74 -1.04145 0.00275 0.00000 0.01484 0.01487 -1.02657 D75 3.12378 0.00006 0.00000 0.00170 0.00163 3.12541 D76 2.59768 0.00933 0.00000 0.05897 0.05898 2.65666 D77 -0.42923 0.00854 0.00000 0.05315 0.05315 -0.37608 D78 -0.49227 0.00887 0.00000 0.05670 0.05670 -0.43558 D79 2.76400 0.00808 0.00000 0.05087 0.05087 2.81487 Item Value Threshold Converged? Maximum Force 0.086197 0.002500 NO RMS Force 0.012096 0.001667 NO Maximum Displacement 0.248157 0.010000 NO RMS Displacement 0.056421 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536696 0.000000 3 C 2.507280 1.550666 0.000000 4 C 2.909804 2.557049 1.537977 0.000000 5 C 2.418054 2.935263 2.538439 1.537496 0.000000 6 C 3.718499 4.302980 3.892569 2.537116 1.523710 7 C 3.708401 2.464249 3.285660 4.675260 5.367481 8 C 4.906622 3.755537 4.301776 5.803749 6.550998 9 N 2.470459 1.430946 2.448245 3.810764 4.253219 10 O 1.404005 2.395013 3.741657 4.182102 3.609694 11 O 3.781028 2.457864 1.426694 2.433047 3.790293 12 O 4.165638 3.801539 2.430989 1.423067 2.412580 13 O 1.424595 2.436831 2.862469 2.450262 1.431237 14 O 4.087087 5.072598 4.938656 3.780473 2.406638 15 O 4.175371 2.868966 3.708231 4.876528 5.662341 16 H 1.103222 2.189593 2.801616 3.310284 2.703119 17 H 2.124487 1.095344 2.166142 2.803472 3.269661 18 H 2.795476 2.178657 1.095638 2.147809 2.841946 19 H 3.370764 2.854980 2.151305 1.101525 2.167199 20 H 2.706904 3.375411 2.850247 2.158663 1.100048 21 H 4.027831 4.423801 4.136191 2.763455 2.161272 22 H 4.539931 4.962189 4.228894 2.770884 2.142911 23 H 5.560583 4.243175 4.465458 5.938584 6.898950 24 H 5.574439 4.527151 5.272222 6.740601 7.411521 25 H 4.893485 3.944978 4.381533 5.914467 6.543027 26 H 2.629804 2.083409 2.921868 4.278924 4.523634 27 H 1.914562 3.226948 4.415624 4.670568 3.795471 28 H 3.971413 2.592651 1.947930 2.621889 3.991217 29 H 4.681024 4.002718 2.528726 1.925560 3.238947 30 H 5.011564 5.935038 5.743120 4.463634 3.234049 6 7 8 9 10 6 C 0.000000 7 C 6.729562 0.000000 8 C 7.982043 1.496651 0.000000 9 N 5.685695 1.352068 2.442202 0.000000 10 O 4.666400 3.916288 5.125400 2.892167 0.000000 11 O 4.956950 3.140614 3.959451 2.886822 4.843989 12 O 2.991766 5.669557 6.596551 4.870692 5.508920 13 O 2.392811 4.850093 6.137537 3.708627 2.287068 14 O 1.427902 7.532777 8.782984 6.382329 4.775614 15 O 6.862620 1.235936 2.366138 2.267846 4.250616 16 H 4.073987 4.084415 5.030017 2.738114 2.045065 17 H 4.384701 2.636418 4.099349 2.078317 2.587684 18 H 4.270082 3.644779 4.367285 2.681568 4.095429 19 H 2.713204 4.808323 6.056384 4.157241 4.425557 20 H 2.133385 5.704912 6.720745 4.485055 3.961526 21 H 1.099171 6.749669 8.095015 5.853374 4.812331 22 H 1.096926 7.321009 8.486385 6.303591 5.621426 23 H 8.288858 2.111668 1.092934 3.124776 5.944065 24 H 8.820991 2.141242 1.093226 3.187614 5.542090 25 H 8.036474 2.187273 1.097517 2.585117 5.198261 26 H 6.014399 2.023381 2.593214 0.997661 3.024132 27 H 4.693704 4.834372 5.967243 3.747597 0.973561 28 H 4.996608 3.194533 4.198564 3.149134 4.876735 29 H 3.849278 5.516685 6.350780 4.924605 5.992463 30 H 1.936674 8.388661 9.668285 7.280064 5.642008 11 12 13 14 15 11 O 0.000000 12 O 2.899224 0.000000 13 O 4.166661 3.673438 0.000000 14 O 6.153001 4.275332 2.749110 0.000000 15 O 3.361343 5.938329 5.102136 7.734500 0.000000 16 H 4.132593 4.317198 2.072075 4.299746 4.804877 17 H 2.712733 4.142130 2.649654 5.212154 2.535555 18 H 2.019661 2.594631 3.295444 5.184046 4.347883 19 H 2.624761 2.061229 2.781501 4.036613 4.724592 20 H 4.161790 2.589907 2.070492 2.645789 6.204518 21 H 5.019955 3.374480 2.688921 2.082560 6.682446 22 H 5.151148 2.662483 3.336024 2.078767 7.490877 23 H 3.781763 6.564728 6.670527 9.222988 2.666786 24 H 4.957624 7.614838 6.848400 9.556982 2.697280 25 H 4.233383 6.609757 6.188764 8.757332 3.292794 26 H 3.518149 5.229855 3.987526 6.572980 3.125896 27 H 5.632705 5.927726 2.451941 4.509857 5.218369 28 H 0.974814 3.269156 4.235563 6.231977 3.044283 29 H 2.473618 0.973655 4.358922 5.187289 5.714325 30 H 6.875333 4.815849 3.634967 0.971444 8.514736 16 17 18 19 20 16 H 0.000000 17 H 3.058400 0.000000 18 H 2.641854 3.071182 0.000000 19 H 4.034626 2.661433 3.041860 0.000000 20 H 2.524247 3.982469 2.716268 3.063734 0.000000 21 H 4.627668 4.229639 4.750337 2.480163 3.051941 22 H 4.758857 5.118830 4.479910 3.030147 2.431628 23 H 5.713852 4.518179 4.551083 6.135666 7.092242 24 H 5.740854 4.741117 5.391203 6.922136 7.619626 25 H 4.771829 4.540735 4.175302 6.353918 6.531842 26 H 2.496681 2.935216 2.784296 4.815237 4.525432 27 H 2.225929 3.483253 4.647158 4.986935 4.011886 28 H 4.548571 2.430175 2.823470 2.393933 4.583791 29 H 4.889467 4.264818 2.768978 2.274761 3.483254 30 H 5.268122 5.981816 6.032772 4.582947 3.511705 21 22 23 24 25 21 H 0.000000 22 H 1.783502 0.000000 23 H 8.365002 8.687824 0.000000 24 H 8.881795 9.396569 1.772283 0.000000 25 H 8.294930 8.496879 1.764394 1.773757 0.000000 26 H 6.337698 6.606120 3.397359 3.301286 2.317868 27 H 4.941012 5.672900 6.818575 6.364844 5.933937 28 H 4.844994 5.270524 4.007601 5.081846 4.685977 29 H 4.057772 3.526684 6.165155 7.382482 6.438381 30 H 2.302385 2.294091 10.073460 10.442706 9.678675 26 27 28 29 30 26 H 0.000000 27 H 3.711841 0.000000 28 H 3.963863 5.717567 0.000000 29 H 5.365381 6.525473 2.820771 0.000000 30 H 7.513757 5.360749 6.892034 5.700179 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241700 -1.420531 -0.405029 2 6 0 -0.757560 -0.357889 0.078404 3 6 0 -0.227374 1.041297 -0.328713 4 6 0 1.217800 1.264341 0.147831 5 6 0 2.124485 0.089096 -0.252938 6 6 0 3.499374 0.183024 0.397101 7 6 0 -3.215104 -0.220570 0.197334 8 6 0 -4.415368 0.107218 -0.634461 9 7 0 -2.074342 -0.561663 -0.443295 10 8 0 -0.170266 -2.679704 0.059727 11 8 0 -1.075149 2.077886 0.163444 12 8 0 1.740830 2.466004 -0.406757 13 8 0 1.541643 -1.164248 0.118363 14 8 0 4.280113 -0.948185 0.010166 15 8 0 -3.278484 -0.123325 1.427808 16 1 0 0.288038 -1.447715 -1.506942 17 1 0 -0.773685 -0.422394 1.171728 18 1 0 -0.244877 1.138367 -1.419902 19 1 0 1.204745 1.356259 1.245437 20 1 0 2.267880 0.109624 -1.343407 21 1 0 3.394911 0.218623 1.490718 22 1 0 3.982952 1.108595 0.061370 23 1 0 -4.690075 1.147770 -0.443950 24 1 0 -5.260588 -0.527883 -0.356264 25 1 0 -4.252543 0.004933 -1.715002 26 1 0 -2.143935 -0.897389 -1.380190 27 1 0 0.458667 -3.320689 -0.316307 28 1 0 -1.102392 1.985143 1.133454 29 1 0 1.126174 3.167824 -0.128097 30 1 0 5.147918 -0.832772 0.431232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0436592 0.3555599 0.2856063 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1129.6178377168 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.928623579 A.U. after 13 cycles Convg = 0.3896D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017119898 RMS 0.003239005 Step number 2 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.71D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00462 0.00514 0.01207 0.01317 Eigenvalues --- 0.01323 0.01363 0.01395 0.01527 0.01712 Eigenvalues --- 0.02160 0.02269 0.02735 0.02924 0.03027 Eigenvalues --- 0.04257 0.04335 0.04642 0.04750 0.05117 Eigenvalues --- 0.05142 0.05266 0.05605 0.05856 0.05889 Eigenvalues --- 0.06128 0.06793 0.07220 0.07378 0.07615 Eigenvalues --- 0.07958 0.09213 0.11319 0.11351 0.11763 Eigenvalues --- 0.13711 0.14414 0.15895 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16131 Eigenvalues --- 0.16750 0.17430 0.18626 0.19309 0.19850 Eigenvalues --- 0.21615 0.22146 0.24705 0.24986 0.25664 Eigenvalues --- 0.26450 0.27035 0.27401 0.28178 0.34111 Eigenvalues --- 0.34147 0.34232 0.34243 0.34326 0.34534 Eigenvalues --- 0.34541 0.34562 0.34596 0.34774 0.37164 Eigenvalues --- 0.37856 0.39390 0.41234 0.41299 0.41550 Eigenvalues --- 0.42246 0.45683 0.51207 0.51270 0.51300 Eigenvalues --- 0.51332 0.61750 0.65956 0.962591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.37421 -0.37421 Cosine: 0.992 > 0.970 Length: 1.008 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.06001855 RMS(Int)= 0.00239098 Iteration 2 RMS(Cart)= 0.00309728 RMS(Int)= 0.00004128 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00004106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90393 -0.00261 -0.00313 0.00094 -0.00213 2.90181 R2 2.65319 -0.00660 -0.00444 -0.00146 -0.00590 2.64729 R3 2.69209 -0.00605 -0.00377 -0.00170 -0.00545 2.68664 R4 2.08479 0.00349 0.00181 0.00202 0.00384 2.08862 R5 2.93033 -0.00298 -0.00135 -0.00303 -0.00434 2.92600 R6 2.70410 0.00892 0.00693 0.00030 0.00723 2.71133 R7 2.06990 -0.00026 -0.00017 -0.00012 -0.00028 2.06962 R8 2.90636 -0.00345 -0.00254 -0.00233 -0.00489 2.90146 R9 2.69606 -0.00057 -0.00034 -0.00018 -0.00052 2.69554 R10 2.07046 0.00049 0.00013 0.00043 0.00057 2.07102 R11 2.90545 -0.00340 -0.00430 -0.00028 -0.00465 2.90080 R12 2.68921 -0.00107 -0.00102 0.00010 -0.00092 2.68829 R13 2.08158 0.00233 0.00157 0.00091 0.00248 2.08406 R14 2.87939 -0.00296 -0.00489 0.00196 -0.00293 2.87646 R15 2.70465 -0.00398 -0.00313 -0.00038 -0.00355 2.70109 R16 2.07879 0.00183 0.00103 0.00096 0.00199 2.08078 R17 2.69834 -0.00176 0.00116 -0.00306 -0.00190 2.69644 R18 2.07713 0.00151 0.00149 0.00001 0.00150 2.07863 R19 2.07289 0.00110 0.00101 0.00010 0.00111 2.07400 R20 2.82826 0.01234 0.01154 -0.00043 0.01111 2.83937 R21 2.55504 0.01712 0.01159 -0.00146 0.01013 2.56517 R22 2.33558 -0.00992 0.00242 -0.00676 -0.00434 2.33124 R23 2.06535 0.00054 0.00012 0.00050 0.00062 2.06597 R24 2.06590 0.00066 0.00061 0.00005 0.00066 2.06656 R25 2.07401 -0.00042 0.00109 -0.00182 -0.00073 2.07327 R26 1.88531 0.01250 0.01317 -0.00533 0.00784 1.89314 R27 1.83976 -0.00203 -0.00153 0.00003 -0.00150 1.83826 R28 1.84213 -0.00208 -0.00120 -0.00038 -0.00158 1.84056 R29 1.83994 -0.00164 -0.00145 0.00026 -0.00120 1.83875 R30 1.83576 -0.00240 -0.00187 0.00010 -0.00177 1.83399 A1 1.90206 -0.00217 -0.00300 0.00272 -0.00024 1.90182 A2 1.93198 0.00130 0.00198 -0.00401 -0.00208 1.92991 A3 1.93753 -0.00109 -0.00034 -0.00521 -0.00559 1.93194 A4 1.88333 -0.00036 -0.00108 0.00305 0.00198 1.88531 A5 1.89743 0.00360 0.00355 0.01138 0.01494 1.91237 A6 1.91035 -0.00121 -0.00112 -0.00732 -0.00848 1.90187 A7 1.89551 -0.00077 -0.00205 0.00324 0.00113 1.89663 A8 1.96624 0.00065 0.00099 0.00287 0.00383 1.97007 A9 1.85757 0.00053 0.00045 0.00110 0.00154 1.85911 A10 1.92560 0.00204 0.00275 0.00583 0.00856 1.93416 A11 1.89677 0.00073 0.00049 0.00193 0.00247 1.89924 A12 1.91982 -0.00321 -0.00273 -0.01500 -0.01772 1.90210 A13 1.95065 -0.00096 0.00012 -0.00512 -0.00508 1.94557 A14 1.94105 0.00122 0.00001 0.00915 0.00918 1.95023 A15 1.91342 0.00086 0.00055 0.00005 0.00059 1.91401 A16 1.92422 0.00123 0.00125 0.00482 0.00609 1.93031 A17 1.88678 -0.00067 -0.00083 -0.00291 -0.00373 1.88305 A18 1.84388 -0.00176 -0.00120 -0.00640 -0.00759 1.83629 A19 1.94176 0.00101 0.00031 -0.00641 -0.00627 1.93549 A20 1.92524 0.00031 0.00072 0.00071 0.00144 1.92668 A21 1.88569 -0.00046 -0.00022 0.00007 -0.00015 1.88553 A22 1.90407 -0.00287 -0.00283 -0.00168 -0.00445 1.89962 A23 1.90764 -0.00025 -0.00020 -0.00250 -0.00266 1.90498 A24 1.89887 0.00233 0.00233 0.01018 0.01247 1.91134 A25 1.95389 0.00080 -0.00017 0.00107 0.00095 1.95484 A26 1.94079 -0.00144 -0.00075 -0.00998 -0.01089 1.92990 A27 1.89758 -0.00085 -0.00033 -0.00217 -0.00247 1.89511 A28 1.88679 -0.00074 -0.00129 0.00118 -0.00008 1.88671 A29 1.87982 0.00042 0.00085 0.00343 0.00424 1.88406 A30 1.90349 0.00193 0.00182 0.00713 0.00896 1.91246 A31 1.90597 -0.00353 -0.00421 -0.00006 -0.00426 1.90170 A32 1.91846 -0.00109 -0.00152 -0.00220 -0.00371 1.91475 A33 1.89572 -0.00221 -0.00324 -0.00309 -0.00632 1.88940 A34 1.92542 0.00317 0.00400 0.00389 0.00782 1.93323 A35 1.92248 0.00346 0.00461 0.00290 0.00740 1.92988 A36 1.89556 0.00015 0.00052 -0.00156 -0.00120 1.89436 A37 2.05845 -0.00691 -0.00422 -0.00570 -0.00992 2.04853 A38 2.08858 0.00709 0.00399 0.00640 0.01039 2.09897 A39 2.13511 -0.00017 0.00023 -0.00055 -0.00033 2.13478 A40 1.88937 -0.00200 -0.00129 -0.00385 -0.00515 1.88423 A41 1.92983 -0.00070 0.00029 -0.00274 -0.00247 1.92736 A42 1.99082 0.00021 0.00258 -0.00240 0.00017 1.99100 A43 1.89063 -0.00044 -0.00120 -0.00183 -0.00306 1.88758 A44 1.87301 0.00164 -0.00012 0.00544 0.00533 1.87834 A45 1.88714 0.00132 -0.00042 0.00555 0.00512 1.89226 A46 2.17455 -0.00874 -0.00457 -0.00978 -0.01435 2.16019 A47 2.04259 0.00493 0.00183 0.00744 0.00926 2.05186 A48 2.06121 0.00385 0.00278 0.00311 0.00588 2.06710 A49 1.84737 0.00348 0.00058 0.00805 0.00863 1.85600 A50 1.86580 0.00265 0.00273 0.00239 0.00511 1.87092 A51 1.83911 0.00114 -0.00059 0.00391 0.00332 1.84243 A52 2.01953 -0.00003 -0.00125 -0.00333 -0.00471 2.01482 A53 1.85133 0.00328 0.00258 0.00427 0.00684 1.85817 D1 3.05302 -0.00126 -0.00200 -0.00223 -0.00421 3.04880 D2 -1.09163 0.00122 0.00071 0.00940 0.01011 -1.08152 D3 1.01372 -0.00200 -0.00178 -0.00669 -0.00848 1.00524 D4 0.98441 -0.00025 -0.00002 -0.00525 -0.00524 0.97917 D5 3.12295 0.00223 0.00268 0.00638 0.00908 3.13203 D6 -1.05488 -0.00100 0.00019 -0.00971 -0.00951 -1.06439 D7 -1.14087 0.00114 0.00027 0.01036 0.01064 -1.13023 D8 0.99767 0.00361 0.00297 0.02199 0.02495 1.02263 D9 3.10302 0.00039 0.00048 0.00590 0.00637 3.10939 D10 3.08173 0.00084 0.00077 0.02454 0.02529 3.10702 D11 -1.10260 0.00094 0.00075 0.02306 0.02381 -1.07879 D12 0.96774 0.00129 0.00078 0.02234 0.02314 0.99088 D13 -1.05946 -0.00107 -0.00185 -0.00572 -0.00755 -1.06701 D14 -3.13941 0.00104 0.00130 -0.00857 -0.00725 3.13652 D15 1.08171 -0.00239 -0.00171 -0.01987 -0.02154 1.06017 D16 -0.92239 0.00133 0.00137 -0.00305 -0.00166 -0.92405 D17 -3.08123 -0.00046 -0.00035 -0.01233 -0.01268 -3.09391 D18 1.16931 0.00044 0.00077 -0.00993 -0.00917 1.16014 D19 -3.08536 -0.00030 -0.00030 -0.01264 -0.01293 -3.09829 D20 1.03898 -0.00209 -0.00202 -0.02193 -0.02394 1.01504 D21 -0.99367 -0.00118 -0.00090 -0.01953 -0.02043 -1.01410 D22 1.09161 0.00193 0.00107 0.00101 0.00209 1.09370 D23 -1.06723 0.00014 -0.00065 -0.00828 -0.00893 -1.07615 D24 -3.09988 0.00105 0.00048 -0.00588 -0.00542 -3.10530 D25 2.60638 -0.00036 -0.00011 0.00176 0.00162 2.60800 D26 -0.64301 0.00032 0.00060 0.01064 0.01122 -0.63179 D27 -1.55526 0.00056 -0.00014 0.01209 0.01199 -1.54327 D28 1.47854 0.00124 0.00058 0.02097 0.02159 1.50013 D29 0.53710 0.00072 0.00052 0.00863 0.00912 0.54622 D30 -2.71229 0.00140 0.00123 0.01752 0.01872 -2.69357 D31 0.87612 0.00091 0.00100 0.01957 0.02054 0.89666 D32 2.99169 -0.00183 -0.00188 0.01364 0.01174 3.00343 D33 -1.21789 0.00090 0.00120 0.02643 0.02763 -1.19026 D34 3.04442 0.00270 0.00201 0.03127 0.03326 3.07768 D35 -1.12320 -0.00004 -0.00087 0.02535 0.02446 -1.09873 D36 0.95041 0.00269 0.00221 0.03814 0.04036 0.99076 D37 -1.23116 0.00088 0.00079 0.02459 0.02535 -1.20580 D38 0.88441 -0.00186 -0.00209 0.01866 0.01656 0.90097 D39 2.95801 0.00087 0.00099 0.03145 0.03245 2.99046 D40 1.02652 -0.00208 -0.00126 -0.04618 -0.04741 0.97911 D41 -1.14730 -0.00260 -0.00232 -0.04963 -0.05197 -1.19927 D42 3.10135 -0.00145 -0.00131 -0.04507 -0.04639 3.05496 D43 -2.98250 -0.00010 0.00038 -0.02568 -0.02528 -3.00779 D44 -0.86991 -0.00151 -0.00194 -0.03045 -0.03233 -0.90224 D45 1.22602 -0.00055 -0.00035 -0.02918 -0.02952 1.19651 D46 1.17278 0.00078 0.00120 -0.02128 -0.02009 1.15268 D47 -2.99782 -0.00062 -0.00112 -0.02605 -0.02714 -3.02495 D48 -0.90189 0.00033 0.00047 -0.02477 -0.02433 -0.92621 D49 -0.90154 -0.00020 0.00017 -0.03115 -0.03101 -0.93255 D50 1.21105 -0.00160 -0.00214 -0.03592 -0.03805 1.17300 D51 -2.97621 -0.00065 -0.00056 -0.03465 -0.03524 -3.01145 D52 0.99552 -0.00101 -0.00040 -0.02852 -0.02884 0.96668 D53 3.13338 -0.00143 -0.00142 -0.03715 -0.03862 3.09476 D54 -1.07002 -0.00204 -0.00192 -0.03518 -0.03714 -1.10716 D55 3.11948 0.00042 0.00008 0.11146 0.11148 -3.05222 D56 1.00497 -0.00057 -0.00118 0.10808 0.10685 1.11183 D57 -1.06671 0.00120 0.00112 0.11309 0.11417 -0.95254 D58 0.97594 0.00222 0.00205 0.12251 0.12460 1.10053 D59 -1.13857 0.00123 0.00079 0.11913 0.11997 -1.01860 D60 3.07293 0.00301 0.00309 0.12414 0.12729 -3.08297 D61 -1.07857 0.00012 0.00012 0.11163 0.11174 -0.96683 D62 3.09011 -0.00088 -0.00114 0.10825 0.10711 -3.08597 D63 1.01842 0.00090 0.00116 0.11326 0.11443 1.13285 D64 0.98887 0.00092 0.00146 0.02547 0.02685 1.01571 D65 3.14037 0.00049 -0.00014 0.02117 0.02102 -3.12179 D66 -1.10356 0.00162 0.00116 0.02975 0.03094 -1.07261 D67 3.12032 -0.00049 -0.00063 -0.00284 -0.00348 3.11684 D68 -1.05260 -0.00211 -0.00261 -0.00316 -0.00592 -1.05851 D69 1.03985 0.00230 0.00305 -0.00077 0.00243 1.04228 D70 -2.05168 -0.00066 -0.00055 0.00271 0.00217 -2.04951 D71 2.16302 0.00149 0.00153 0.00886 0.01038 2.17339 D72 0.03182 0.00015 0.00004 0.00539 0.00542 0.03723 D73 1.04191 -0.00050 -0.00041 0.00602 0.00563 1.04754 D74 -1.02657 0.00165 0.00168 0.01216 0.01384 -1.01274 D75 3.12541 0.00031 0.00018 0.00870 0.00888 3.13429 D76 2.65666 0.00794 0.00665 0.07555 0.08219 2.73885 D77 -0.37608 0.00720 0.00599 0.06634 0.07233 -0.30375 D78 -0.43558 0.00757 0.00639 0.07195 0.07835 -0.35723 D79 2.81487 0.00683 0.00574 0.06274 0.06849 2.88336 Item Value Threshold Converged? Maximum Force 0.017120 0.002500 NO RMS Force 0.003239 0.001667 NO Maximum Displacement 0.252288 0.010000 NO RMS Displacement 0.059936 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535570 0.000000 3 C 2.505511 1.548370 0.000000 4 C 2.902234 2.548605 1.535387 0.000000 5 C 2.410440 2.928112 2.528828 1.535036 0.000000 6 C 3.710938 4.301829 3.885870 2.534602 1.522158 7 C 3.713109 2.462998 3.283831 4.662280 5.358773 8 C 4.910846 3.772200 4.357507 5.849462 6.576908 9 N 2.475786 1.434773 2.456663 3.812495 4.252252 10 O 1.400883 2.391387 3.736273 4.168712 3.602233 11 O 3.783973 2.463383 1.426420 2.435799 3.787085 12 O 4.163637 3.795934 2.429646 1.422581 2.406337 13 O 1.421711 2.431815 2.854955 2.437536 1.429356 14 O 4.122189 5.107393 4.929298 3.772366 2.400904 15 O 4.174094 2.846129 3.646277 4.798993 5.613858 16 H 1.105252 2.186081 2.791431 3.295614 2.678781 17 H 2.124570 1.095193 2.165846 2.797429 3.274677 18 H 2.790081 2.177291 1.095939 2.142980 2.816176 19 H 3.342523 2.832768 2.149891 1.102837 2.164049 20 H 2.693521 3.353117 2.823858 2.155451 1.101103 21 H 3.982075 4.422787 4.166228 2.807872 2.157797 22 H 4.528284 4.922238 4.174855 2.711305 2.137307 23 H 5.573921 4.271963 4.527752 6.002144 6.938560 24 H 5.569914 4.527602 5.308625 6.758287 7.417761 25 H 4.893335 3.968745 4.475947 6.000896 6.592366 26 H 2.643648 2.095803 2.949188 4.302094 4.537701 27 H 1.917178 3.227162 4.415595 4.658007 3.786800 28 H 3.973137 2.583761 1.950581 2.653927 4.021163 29 H 4.672048 3.989605 2.517835 1.926990 3.234098 30 H 5.038628 5.968149 5.738286 4.460741 3.231430 6 7 8 9 10 6 C 0.000000 7 C 6.725066 0.000000 8 C 8.011487 1.502530 0.000000 9 N 5.688489 1.357427 2.444520 0.000000 10 O 4.661227 3.918434 5.097021 2.889979 0.000000 11 O 4.961959 3.135336 4.028742 2.893082 4.845999 12 O 2.973100 5.661397 6.665829 4.879193 5.500617 13 O 2.389969 4.844227 6.144361 3.709647 2.283853 14 O 1.426897 7.568967 8.824593 6.413250 4.847460 15 O 6.820157 1.233639 2.376491 2.270418 4.278889 16 H 4.045688 4.101013 5.048242 2.749835 2.054587 17 H 4.401268 2.613137 4.092213 2.068878 2.582098 18 H 4.241965 3.662244 4.447297 2.700345 4.089108 19 H 2.722424 4.777699 6.085739 4.143496 4.386309 20 H 2.135980 5.682893 6.732542 4.467715 3.951323 21 H 1.099963 6.751171 8.134033 5.855240 4.745046 22 H 1.097513 7.266863 8.484003 6.273851 5.612922 23 H 8.340268 2.113235 1.093263 3.124030 5.932865 24 H 8.824395 2.144900 1.093576 3.193035 5.503771 25 H 8.087030 2.192317 1.097129 2.582576 5.142112 26 H 6.028229 2.035023 2.586543 1.001809 3.020274 27 H 4.677678 4.845535 5.949882 3.756471 0.972765 28 H 5.048485 3.126806 4.195381 3.115085 4.869935 29 H 3.846005 5.495092 6.413853 4.920281 5.978251 30 H 1.939826 8.424278 9.712882 7.310316 5.701371 11 12 13 14 15 11 O 0.000000 12 O 2.890869 0.000000 13 O 4.166515 3.662800 0.000000 14 O 6.155098 4.211262 2.812391 0.000000 15 O 3.282589 5.849284 5.076722 7.764390 0.000000 16 H 4.122462 4.309517 2.065044 4.277957 4.811773 17 H 2.725971 4.134647 2.650472 5.292343 2.494352 18 H 2.013977 2.597123 3.280531 5.122776 4.306996 19 H 2.646814 2.070748 2.748018 4.066754 4.627277 20 H 4.134125 2.591098 2.076088 2.592067 6.144564 21 H 5.088159 3.428804 2.627646 2.087803 6.650409 22 H 5.083797 2.585343 3.331016 2.083561 7.371388 23 H 3.865420 6.645338 6.694328 9.275910 2.677220 24 H 5.001271 7.659460 6.835194 9.589764 2.703493 25 H 4.347853 6.737920 6.201861 8.794635 3.299616 26 H 3.535807 5.265739 4.000780 6.597478 3.139853 27 H 5.637701 5.923237 2.444889 4.570716 5.249020 28 H 0.973980 3.292803 4.252394 6.299327 2.899462 29 H 2.454913 0.973022 4.347343 5.142149 5.607347 30 H 6.885049 4.759257 3.681841 0.970507 8.542344 16 17 18 19 20 16 H 0.000000 17 H 3.057475 0.000000 18 H 2.625286 3.071301 0.000000 19 H 4.005604 2.637336 3.041270 0.000000 20 H 2.488544 3.974258 2.667591 3.063153 0.000000 21 H 4.568852 4.245051 4.759777 2.543707 3.052766 22 H 4.748211 5.077414 4.427904 2.961620 2.474028 23 H 5.723650 4.542447 4.620191 6.200723 7.105083 24 H 5.767892 4.700323 5.466504 6.909369 7.623928 25 H 4.788008 4.538020 4.303435 6.420321 6.569851 26 H 2.521853 2.932970 2.825489 4.820437 4.524210 27 H 2.252051 3.474925 4.649888 4.942799 4.011945 28 H 4.538438 2.431373 2.819997 2.449854 4.588632 29 H 4.871052 4.254008 2.758776 2.301825 3.472730 30 H 5.243477 6.059590 5.978341 4.618995 3.473450 21 22 23 24 25 21 H 0.000000 22 H 1.783849 0.000000 23 H 8.450399 8.695410 0.000000 24 H 8.877664 9.368663 1.770875 0.000000 25 H 8.349519 8.540001 1.767800 1.777011 0.000000 26 H 6.342913 6.607176 3.373624 3.317183 2.295833 27 H 4.840431 5.675951 6.814159 6.339991 5.890610 28 H 4.961266 5.240339 4.032375 5.041022 4.724907 29 H 4.142113 3.452975 6.242736 7.418791 6.564277 30 H 2.315590 2.305615 10.134909 10.473713 9.720498 26 27 28 29 30 26 H 0.000000 27 H 3.725697 0.000000 28 H 3.942921 5.714715 0.000000 29 H 5.385212 6.515325 2.838649 0.000000 30 H 7.537734 5.403767 6.970410 5.665590 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235121 -1.433681 -0.367511 2 6 0 -0.762488 -0.355114 0.079083 3 6 0 -0.215114 1.030906 -0.341365 4 6 0 1.219747 1.244677 0.161517 5 6 0 2.118902 0.063924 -0.230502 6 6 0 3.495688 0.157650 0.411869 7 6 0 -3.217024 -0.187378 0.195163 8 6 0 -4.444931 0.028292 -0.643484 9 7 0 -2.081297 -0.563319 -0.446242 10 8 0 -0.192436 -2.677281 0.115320 11 8 0 -1.063906 2.089684 0.098198 12 8 0 1.764471 2.438861 -0.387061 13 8 0 1.525685 -1.173571 0.169193 14 8 0 4.313013 -0.900245 -0.087002 15 8 0 -3.249595 0.021827 1.410497 16 1 0 0.304882 -1.468666 -1.470004 17 1 0 -0.803069 -0.402047 1.172518 18 1 0 -0.203513 1.106680 -1.434620 19 1 0 1.187710 1.325531 1.260919 20 1 0 2.253046 0.072764 -1.323367 21 1 0 3.399743 0.093703 1.505772 22 1 0 3.928750 1.133108 0.155992 23 1 0 -4.737878 1.077303 -0.548711 24 1 0 -5.269817 -0.590060 -0.278637 25 1 0 -4.300462 -0.181079 -1.710717 26 1 0 -2.157609 -0.933231 -1.374124 27 1 0 0.445687 -3.333127 -0.214739 28 1 0 -1.158986 2.000660 1.063430 29 1 0 1.138908 3.144874 -0.148339 30 1 0 5.184426 -0.793040 0.326557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0543975 0.3543291 0.2852550 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1130.1962823083 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.933994571 A.U. after 12 cycles Convg = 0.6915D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010855886 RMS 0.002379446 Step number 3 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00285 0.00464 0.00522 0.01000 0.01242 Eigenvalues --- 0.01323 0.01362 0.01396 0.01525 0.01689 Eigenvalues --- 0.02144 0.02215 0.02369 0.02735 0.02940 Eigenvalues --- 0.04278 0.04328 0.04685 0.04768 0.05115 Eigenvalues --- 0.05272 0.05299 0.05661 0.05878 0.05957 Eigenvalues --- 0.06148 0.06737 0.07187 0.07390 0.07710 Eigenvalues --- 0.07997 0.09199 0.11172 0.11335 0.11832 Eigenvalues --- 0.13711 0.14402 0.15864 0.15962 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16119 0.16191 Eigenvalues --- 0.16805 0.17399 0.18596 0.19324 0.19881 Eigenvalues --- 0.21065 0.22139 0.24679 0.24989 0.25771 Eigenvalues --- 0.26444 0.27018 0.27617 0.28122 0.34113 Eigenvalues --- 0.34191 0.34229 0.34268 0.34336 0.34531 Eigenvalues --- 0.34542 0.34562 0.34615 0.34781 0.37497 Eigenvalues --- 0.37996 0.39539 0.41250 0.41287 0.41483 Eigenvalues --- 0.42256 0.45746 0.51243 0.51297 0.51323 Eigenvalues --- 0.51389 0.62972 0.68076 0.963391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 3.80493 -2.64842 -0.15651 Cosine: 0.975 > 0.840 Length: 0.980 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.10585647 RMS(Int)= 0.00770674 Iteration 2 RMS(Cart)= 0.01146577 RMS(Int)= 0.00015140 Iteration 3 RMS(Cart)= 0.00011469 RMS(Int)= 0.00013706 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013706 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90181 -0.00175 -0.00456 -0.00001 -0.00436 2.89744 R2 2.64729 -0.00558 -0.01004 -0.00389 -0.01393 2.63336 R3 2.68664 -0.00377 -0.00907 0.00127 -0.00773 2.67891 R4 2.08862 0.00249 0.00586 0.00075 0.00661 2.09523 R5 2.92600 -0.00247 -0.00621 -0.00445 -0.01051 2.91548 R6 2.71133 0.00667 0.01321 0.00108 0.01429 2.72562 R7 2.06962 -0.00002 -0.00046 0.00076 0.00030 2.06992 R8 2.90146 -0.00219 -0.00763 0.00132 -0.00638 2.89508 R9 2.69554 -0.00098 -0.00085 -0.00233 -0.00318 2.69236 R10 2.07102 0.00064 0.00079 0.00152 0.00231 2.07333 R11 2.90080 -0.00136 -0.00840 0.00753 -0.00109 2.89971 R12 2.68829 -0.00157 -0.00176 -0.00310 -0.00487 2.68342 R13 2.08406 0.00157 0.00403 -0.00012 0.00391 2.08797 R14 2.87646 -0.00295 -0.00664 -0.00400 -0.01063 2.86583 R15 2.70109 -0.00216 -0.00633 0.00353 -0.00293 2.69816 R16 2.08078 0.00105 0.00310 -0.00083 0.00227 2.08305 R17 2.69644 -0.00154 -0.00164 -0.00227 -0.00391 2.69253 R18 2.07863 0.00086 0.00277 -0.00106 0.00171 2.08034 R19 2.07400 0.00074 0.00199 -0.00021 0.00179 2.07579 R20 2.83937 0.00884 0.02085 -0.00021 0.02064 2.86001 R21 2.56517 0.01086 0.01967 -0.00395 0.01571 2.58088 R22 2.33124 -0.00728 -0.00390 -0.00298 -0.00688 2.32436 R23 2.06597 0.00049 0.00084 0.00070 0.00155 2.06752 R24 2.06656 0.00031 0.00120 -0.00073 0.00047 2.06703 R25 2.07327 -0.00054 -0.00024 -0.00187 -0.00211 2.07116 R26 1.89314 0.00820 0.01779 -0.00412 0.01367 1.90682 R27 1.83826 -0.00131 -0.00280 0.00045 -0.00235 1.83591 R28 1.84056 -0.00120 -0.00269 0.00078 -0.00191 1.83865 R29 1.83875 -0.00084 -0.00237 0.00117 -0.00120 1.83755 R30 1.83399 -0.00158 -0.00334 0.00049 -0.00285 1.83114 A1 1.90182 -0.00166 -0.00214 -0.00009 -0.00209 1.89972 A2 1.92991 0.00076 -0.00136 -0.00870 -0.01022 1.91969 A3 1.93194 -0.00066 -0.00714 0.00080 -0.00653 1.92541 A4 1.88531 -0.00013 0.00179 0.00391 0.00568 1.89099 A5 1.91237 0.00235 0.02069 0.00014 0.02085 1.93322 A6 1.90187 -0.00061 -0.01120 0.00405 -0.00733 1.89455 A7 1.89663 -0.00032 0.00014 -0.00165 -0.00182 1.89481 A8 1.97007 0.00013 0.00535 0.00060 0.00583 1.97590 A9 1.85911 0.00049 0.00219 0.00195 0.00414 1.86325 A10 1.93416 0.00155 0.01230 0.00586 0.01814 1.95230 A11 1.89924 0.00041 0.00336 -0.00073 0.00280 1.90203 A12 1.90210 -0.00228 -0.02364 -0.00625 -0.02985 1.87225 A13 1.94557 -0.00049 -0.00622 -0.00492 -0.01150 1.93407 A14 1.95023 0.00061 0.01139 0.00119 0.01273 1.96296 A15 1.91401 0.00069 0.00107 0.00266 0.00367 1.91768 A16 1.93031 0.00079 0.00832 0.00113 0.00956 1.93987 A17 1.88305 -0.00053 -0.00514 -0.00061 -0.00567 1.87738 A18 1.83629 -0.00113 -0.01014 0.00089 -0.00928 1.82701 A19 1.93549 0.00041 -0.00757 -0.00601 -0.01423 1.92126 A20 1.92668 -0.00016 0.00222 -0.00440 -0.00209 1.92459 A21 1.88553 -0.00005 -0.00033 0.00382 0.00349 1.88903 A22 1.89962 -0.00140 -0.00725 0.00625 -0.00081 1.89881 A23 1.90498 -0.00021 -0.00343 0.00038 -0.00297 1.90201 A24 1.91134 0.00145 0.01689 -0.00002 0.01675 1.92809 A25 1.95484 0.00103 0.00108 0.00769 0.00898 1.96382 A26 1.92990 -0.00114 -0.01395 -0.00229 -0.01680 1.91310 A27 1.89511 -0.00033 -0.00327 0.00459 0.00138 1.89649 A28 1.88671 -0.00065 -0.00089 -0.00090 -0.00154 1.88518 A29 1.88406 -0.00013 0.00578 -0.00577 -0.00014 1.88393 A30 1.91246 0.00127 0.01223 -0.00365 0.00865 1.92110 A31 1.90170 -0.00286 -0.00787 -0.00343 -0.01129 1.89041 A32 1.91475 -0.00129 -0.00553 -0.01049 -0.01605 1.89871 A33 1.88940 -0.00121 -0.00982 0.00577 -0.00402 1.88538 A34 1.93323 0.00237 0.01214 -0.00304 0.00885 1.94208 A35 1.92988 0.00267 0.01200 0.00734 0.01920 1.94907 A36 1.89436 0.00025 -0.00117 0.00392 0.00240 1.89676 A37 2.04853 -0.00522 -0.01488 -0.00387 -0.01878 2.02975 A38 2.09897 0.00540 0.01533 0.00468 0.01999 2.11895 A39 2.13478 -0.00017 -0.00026 -0.00044 -0.00073 2.13405 A40 1.88423 -0.00102 -0.00717 0.00347 -0.00375 1.88048 A41 1.92736 -0.00092 -0.00289 -0.00619 -0.00913 1.91823 A42 1.99100 0.00006 0.00180 -0.00172 0.00007 1.99106 A43 1.88758 -0.00040 -0.00452 -0.00191 -0.00654 1.88104 A44 1.87834 0.00119 0.00654 0.00404 0.01058 1.88893 A45 1.89226 0.00110 0.00609 0.00251 0.00859 1.90085 A46 2.16019 -0.00746 -0.02060 -0.01244 -0.03316 2.12703 A47 2.05186 0.00424 0.01260 0.00881 0.02129 2.07315 A48 2.06710 0.00326 0.00900 0.00505 0.01392 2.08102 A49 1.85600 0.00192 0.01106 -0.00260 0.00846 1.86446 A50 1.87092 0.00210 0.00801 0.00291 0.01093 1.88184 A51 1.84243 0.00035 0.00375 -0.00315 0.00061 1.84304 A52 2.01482 -0.00019 -0.00661 -0.00431 -0.01151 2.00331 A53 1.85817 0.00260 0.01006 0.00420 0.01426 1.87243 D1 3.04880 -0.00073 -0.00645 0.01852 0.01213 3.06093 D2 -1.08152 0.00111 0.01296 0.02524 0.03822 -1.04330 D3 1.00524 -0.00131 -0.01160 0.01918 0.00757 1.01282 D4 0.97917 -0.00001 -0.00651 0.01898 0.01251 0.99167 D5 3.13203 0.00183 0.01289 0.02570 0.03860 -3.11255 D6 -1.06439 -0.00059 -0.01167 0.01964 0.00796 -1.05644 D7 -1.13023 0.00070 0.01335 0.01913 0.03250 -1.09773 D8 1.02263 0.00254 0.03276 0.02585 0.05860 1.08122 D9 3.10939 0.00012 0.00819 0.01979 0.02795 3.13734 D10 3.10702 0.00078 0.03182 0.02836 0.06020 -3.11597 D11 -1.07879 0.00066 0.02997 0.02013 0.05002 -1.02877 D12 0.99088 0.00117 0.02916 0.02735 0.05657 1.04745 D13 -1.06701 -0.00087 -0.01049 -0.01231 -0.02266 -1.08967 D14 3.13652 0.00078 -0.00820 -0.00953 -0.01763 3.11890 D15 1.06017 -0.00162 -0.02775 -0.01421 -0.04177 1.01841 D16 -0.92405 0.00067 -0.00122 -0.01990 -0.02106 -0.94511 D17 -3.09391 -0.00046 -0.01593 -0.01857 -0.03444 -3.12835 D18 1.16014 0.00014 -0.01089 -0.02203 -0.03294 1.12719 D19 -3.09829 -0.00031 -0.01621 -0.02346 -0.03963 -3.13792 D20 1.01504 -0.00144 -0.03092 -0.02213 -0.05302 0.96202 D21 -1.01410 -0.00084 -0.02588 -0.02559 -0.05152 -1.06562 D22 1.09370 0.00129 0.00325 -0.01888 -0.01563 1.07807 D23 -1.07615 0.00017 -0.01146 -0.01755 -0.02901 -1.10517 D24 -3.10530 0.00077 -0.00642 -0.02100 -0.02751 -3.13281 D25 2.60800 -0.00025 0.00194 0.01079 0.01268 2.62068 D26 -0.63179 0.00042 0.01428 0.02835 0.04264 -0.58915 D27 -1.54327 0.00057 0.01478 0.01339 0.02827 -1.51499 D28 1.50013 0.00124 0.02712 0.03096 0.05823 1.55836 D29 0.54622 0.00057 0.01162 0.01212 0.02360 0.56982 D30 -2.69357 0.00125 0.02396 0.02968 0.05356 -2.64002 D31 0.89666 0.00069 0.02608 0.01109 0.03700 0.93366 D32 3.00343 -0.00091 0.01340 0.01205 0.02540 3.02883 D33 -1.19026 0.00074 0.03499 0.01179 0.04679 -1.14346 D34 3.07768 0.00171 0.04247 0.00986 0.05219 3.12987 D35 -1.09873 0.00012 0.02979 0.01082 0.04059 -1.05814 D36 0.99076 0.00176 0.05138 0.01056 0.06199 1.05275 D37 -1.20580 0.00049 0.03191 0.01118 0.04295 -1.16285 D38 0.90097 -0.00111 0.01924 0.01214 0.03135 0.93232 D39 2.99046 0.00053 0.04083 0.01188 0.05275 3.04321 D40 0.97911 -0.00212 -0.05955 -0.09935 -0.15884 0.82027 D41 -1.19927 -0.00252 -0.06585 -0.09465 -0.16053 -1.35979 D42 3.05496 -0.00165 -0.05831 -0.09499 -0.15334 2.90162 D43 -3.00779 -0.00018 -0.03111 -0.00872 -0.03973 -3.04752 D44 -0.90224 -0.00110 -0.04126 -0.00625 -0.04730 -0.94954 D45 1.19651 -0.00044 -0.03681 -0.00924 -0.04600 1.15050 D46 1.15268 0.00068 -0.02417 -0.00353 -0.02772 1.12496 D47 -3.02495 -0.00024 -0.03433 -0.00106 -0.03529 -3.06024 D48 -0.92621 0.00042 -0.02987 -0.00405 -0.03399 -0.96020 D49 -0.93255 -0.00013 -0.03833 -0.00742 -0.04580 -0.97835 D50 1.17300 -0.00104 -0.04848 -0.00496 -0.05337 1.11963 D51 -3.01145 -0.00039 -0.04403 -0.00795 -0.05207 -3.06352 D52 0.96668 -0.00098 -0.03600 -0.04990 -0.08563 0.88105 D53 3.09476 -0.00148 -0.04875 -0.05608 -0.10504 2.98972 D54 -1.10716 -0.00172 -0.04722 -0.05190 -0.09916 -1.20633 D55 -3.05222 -0.00020 0.13825 -0.09272 0.04538 -3.00684 D56 1.11183 -0.00050 0.13174 -0.08031 0.05123 1.16306 D57 -0.95254 0.00064 0.14222 -0.08245 0.05959 -0.89295 D58 1.10053 0.00102 0.15571 -0.09414 0.06178 1.16232 D59 -1.01860 0.00071 0.14920 -0.08173 0.06763 -0.95097 D60 -3.08297 0.00185 0.15968 -0.08387 0.07599 -3.00698 D61 -0.96683 -0.00006 0.13859 -0.08617 0.05245 -0.91439 D62 -3.08597 -0.00037 0.13208 -0.07376 0.05830 -3.02767 D63 1.13285 0.00077 0.14256 -0.07590 0.06665 1.19950 D64 1.01571 0.00082 0.03418 0.00859 0.04249 1.05820 D65 -3.12179 0.00096 0.02598 0.01610 0.04207 -3.07971 D66 -1.07261 0.00114 0.03907 0.00666 0.04583 -1.02679 D67 3.11684 0.00008 -0.00470 0.01303 0.00832 3.12515 D68 -1.05851 -0.00189 -0.00893 -0.00408 -0.01329 -1.07181 D69 1.04228 0.00173 0.00489 0.00368 0.00885 1.05113 D70 -2.04951 -0.00058 0.00235 -0.00029 0.00206 -2.04745 D71 2.17339 0.00102 0.01380 0.00346 0.01718 2.19057 D72 0.03723 0.00024 0.00674 0.00615 0.01285 0.05008 D73 1.04754 -0.00036 0.00673 0.00883 0.01564 1.06318 D74 -1.01274 0.00124 0.01818 0.01258 0.03076 -0.98198 D75 3.13429 0.00047 0.01112 0.01527 0.02642 -3.12247 D76 2.73885 0.00688 0.10596 0.09596 0.20184 2.94069 D77 -0.30375 0.00615 0.09334 0.07807 0.17138 -0.13236 D78 -0.35723 0.00651 0.10104 0.08651 0.18758 -0.16965 D79 2.88336 0.00578 0.08842 0.06861 0.15712 3.04048 Item Value Threshold Converged? Maximum Force 0.010856 0.002500 NO RMS Force 0.002379 0.001667 NO Maximum Displacement 0.526154 0.010000 NO RMS Displacement 0.108734 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533261 0.000000 3 C 2.497481 1.542808 0.000000 4 C 2.890971 2.531217 1.532011 0.000000 5 C 2.396891 2.912162 2.513140 1.534461 0.000000 6 C 3.694152 4.292216 3.875933 2.537106 1.516531 7 C 3.718403 2.454734 3.272018 4.623457 5.333498 8 C 4.906611 3.798151 4.478521 5.940039 6.631047 9 N 2.484824 1.442335 2.473372 3.816145 4.254365 10 O 1.393514 2.381835 3.721144 4.149641 3.589418 11 O 3.782325 2.467857 1.424737 2.439624 3.780472 12 O 4.157133 3.779930 2.422989 1.420004 2.403112 13 O 1.417620 2.417985 2.841935 2.421568 1.427806 14 O 4.105029 5.094132 4.897250 3.761782 2.384916 15 O 4.174868 2.796708 3.496680 4.614943 5.496385 16 H 1.108750 2.181926 2.764027 3.269284 2.639438 17 H 2.125811 1.095352 2.163148 2.773186 3.264944 18 H 2.769280 2.175992 1.097159 2.136678 2.772547 19 H 3.304925 2.794952 2.151080 1.104906 2.162884 20 H 2.666568 3.317818 2.785335 2.156861 1.102304 21 H 3.940991 4.411020 4.174888 2.822998 2.141763 22 H 4.507827 4.890536 4.140224 2.686423 2.130111 23 H 5.601523 4.340595 4.689791 6.160605 7.046254 24 H 5.537394 4.506194 5.368613 6.764256 7.407291 25 H 4.874658 4.007661 4.680783 6.178762 6.700949 26 H 2.666257 2.121322 3.010629 4.357636 4.580779 27 H 1.915596 3.221370 4.404471 4.632494 3.764148 28 H 3.958251 2.536798 1.955778 2.742575 4.093414 29 H 4.637808 3.944114 2.474577 1.924712 3.226650 30 H 5.019190 5.961910 5.720530 4.464577 3.222622 6 7 8 9 10 6 C 0.000000 7 C 6.699603 0.000000 8 C 8.060682 1.513452 0.000000 9 N 5.691032 1.365743 2.446871 0.000000 10 O 4.650749 3.914043 4.999681 2.871995 0.000000 11 O 4.972274 3.109131 4.177530 2.897709 4.842162 12 O 2.960502 5.627133 6.809250 4.891914 5.485069 13 O 2.382780 4.820765 6.140444 3.708306 2.279277 14 O 1.424825 7.547973 8.843728 6.406390 4.854431 15 O 6.707331 1.229999 2.396580 2.274213 4.353376 16 H 3.995645 4.136130 5.093376 2.779507 2.065618 17 H 4.405595 2.567047 4.061250 2.053844 2.580865 18 H 4.194158 3.698485 4.639062 2.745166 4.062724 19 H 2.746471 4.701671 6.126885 4.117191 4.336233 20 H 2.131860 5.650293 6.789847 4.453966 3.925674 21 H 1.100866 6.718900 8.162686 5.850035 4.700289 22 H 1.098459 7.212850 8.542074 6.260652 5.596830 23 H 8.463266 2.120568 1.094082 3.125330 5.880335 24 H 8.791927 2.148093 1.093823 3.197578 5.382660 25 H 8.185272 2.201216 1.096013 2.576003 4.966445 26 H 6.064128 2.056569 2.577525 1.009045 2.981494 27 H 4.639570 4.859463 5.878201 3.762458 0.971523 28 H 5.174085 2.913759 4.122161 2.988952 4.833758 29 H 3.864755 5.416442 6.526850 4.886944 5.938669 30 H 1.946639 8.408496 9.739453 7.308812 5.701133 11 12 13 14 15 11 O 0.000000 12 O 2.871396 0.000000 13 O 4.164418 3.650614 0.000000 14 O 6.140123 4.176524 2.828744 0.000000 15 O 3.081370 5.628278 5.016873 7.692759 0.000000 16 H 4.091837 4.288705 2.058887 4.209112 4.822035 17 H 2.748204 4.106236 2.635538 5.310042 2.431262 18 H 2.006467 2.598894 3.251662 5.033169 4.202379 19 H 2.684433 2.081996 2.703041 4.086770 4.411152 20 H 4.092193 2.604851 2.081819 2.550567 6.015818 21 H 5.139982 3.439424 2.575637 2.092897 6.546675 22 H 5.054362 2.545868 3.320581 2.095900 7.189728 23 H 4.076149 6.848466 6.747069 9.352317 2.704407 24 H 5.075729 7.721826 6.769845 9.549596 2.710267 25 H 4.594978 7.009900 6.208172 8.836512 3.312430 26 H 3.571267 5.344512 4.026875 6.610232 3.163174 27 H 5.634751 5.906946 2.425425 4.553584 5.324742 28 H 0.972970 3.375047 4.287784 6.398969 2.516096 29 H 2.398727 0.972387 4.326328 5.127191 5.335684 30 H 6.891607 4.740365 3.689354 0.968997 8.475376 16 17 18 19 20 16 H 0.000000 17 H 3.058303 0.000000 18 H 2.577942 3.071981 0.000000 19 H 3.962379 2.584929 3.042896 0.000000 20 H 2.426663 3.949319 2.591731 3.066715 0.000000 21 H 4.502352 4.247382 4.733660 2.583267 3.040502 22 H 4.704572 5.047589 4.370066 2.955190 2.493645 23 H 5.757923 4.597886 4.815027 6.345714 7.187386 24 H 5.823498 4.583041 5.628095 6.835681 7.643772 25 H 4.834857 4.506467 4.605321 6.534614 6.694247 26 H 2.581753 2.928503 2.925444 4.837807 4.556962 27 H 2.291688 3.460277 4.634363 4.875317 3.995328 28 H 4.494662 2.414197 2.810081 2.590818 4.616051 29 H 4.808863 4.214264 2.710556 2.352391 3.452172 30 H 5.172646 6.085492 5.901978 4.658995 3.443502 21 22 23 24 25 21 H 0.000000 22 H 1.786892 0.000000 23 H 8.582689 8.822567 0.000000 24 H 8.799733 9.342054 1.767530 0.000000 25 H 8.411827 8.680765 1.774377 1.781789 0.000000 26 H 6.360764 6.644645 3.324946 3.354992 2.262767 27 H 4.746561 5.647106 6.777284 6.248980 5.745948 28 H 5.134398 5.334673 4.050566 4.869593 4.738322 29 H 4.207564 3.447447 6.422924 7.449078 6.810711 30 H 2.336883 2.334008 10.231568 10.429673 9.769547 26 27 28 29 30 26 H 0.000000 27 H 3.727642 0.000000 28 H 3.847364 5.685744 0.000000 29 H 5.407742 6.476919 2.906554 0.000000 30 H 7.553051 5.368070 7.105085 5.680159 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235556 -1.439827 -0.335550 2 6 0 -0.759162 -0.343287 0.063227 3 6 0 -0.193915 1.019919 -0.386684 4 6 0 1.219458 1.232070 0.165063 5 6 0 2.114554 0.042775 -0.207699 6 6 0 3.491532 0.132573 0.421375 7 6 0 -3.199779 -0.126074 0.211296 8 6 0 -4.503390 -0.187228 -0.555122 9 7 0 -2.088776 -0.568561 -0.448349 10 8 0 -0.217735 -2.660740 0.160211 11 8 0 -1.049291 2.105281 -0.039993 12 8 0 1.785426 2.417393 -0.374476 13 8 0 1.506215 -1.171504 0.232846 14 8 0 4.300271 -0.907476 -0.121179 15 8 0 -3.147928 0.329984 1.352445 16 1 0 0.343627 -1.479072 -1.438323 17 1 0 -0.824442 -0.358539 1.156526 18 1 0 -0.130647 1.054501 -1.481472 19 1 0 1.154059 1.301413 1.265850 20 1 0 2.241807 0.026638 -1.302514 21 1 0 3.389966 0.031385 1.512866 22 1 0 3.903588 1.125794 0.197022 23 1 0 -4.871620 0.836722 -0.668921 24 1 0 -5.246959 -0.747636 0.018896 25 1 0 -4.415195 -0.632676 -1.552640 26 1 0 -2.194372 -1.014618 -1.347268 27 1 0 0.443414 -3.327946 -0.087936 28 1 0 -1.314937 1.990106 0.888898 29 1 0 1.119179 3.111930 -0.235667 30 1 0 5.179171 -0.827097 0.278858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0650127 0.3567081 0.2862558 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1133.1644697543 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.941559371 A.U. after 13 cycles Convg = 0.5265D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004069670 RMS 0.000970541 Step number 4 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00277 0.00452 0.00534 0.00838 0.01269 Eigenvalues --- 0.01333 0.01364 0.01396 0.01526 0.01669 Eigenvalues --- 0.02140 0.02237 0.02524 0.02715 0.02970 Eigenvalues --- 0.04244 0.04322 0.04676 0.04802 0.05300 Eigenvalues --- 0.05334 0.05367 0.05752 0.05933 0.06060 Eigenvalues --- 0.06178 0.06632 0.07100 0.07413 0.07788 Eigenvalues --- 0.08080 0.09148 0.11120 0.11269 0.11786 Eigenvalues --- 0.13649 0.14213 0.15908 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16131 0.16281 Eigenvalues --- 0.16775 0.17326 0.18544 0.19385 0.19966 Eigenvalues --- 0.21417 0.22192 0.24950 0.25070 0.25768 Eigenvalues --- 0.26414 0.27026 0.27630 0.28423 0.34115 Eigenvalues --- 0.34217 0.34231 0.34287 0.34379 0.34531 Eigenvalues --- 0.34542 0.34564 0.34617 0.34782 0.37522 Eigenvalues --- 0.38077 0.40141 0.41249 0.41295 0.41693 Eigenvalues --- 0.42311 0.45801 0.51248 0.51298 0.51326 Eigenvalues --- 0.51517 0.63432 0.71065 0.965691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.941 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.33474 -1.33474 Cosine: 0.941 > 0.500 Length: 1.063 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.12941462 RMS(Int)= 0.01777956 Iteration 2 RMS(Cart)= 0.02533890 RMS(Int)= 0.00086347 Iteration 3 RMS(Cart)= 0.00088100 RMS(Int)= 0.00021798 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00021797 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021797 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89744 -0.00009 -0.00396 0.00335 -0.00033 2.89712 R2 2.63336 -0.00143 -0.01265 0.00363 -0.00901 2.62434 R3 2.67891 -0.00077 -0.00702 0.00396 -0.00283 2.67609 R4 2.09523 0.00067 0.00600 -0.00186 0.00414 2.09938 R5 2.91548 -0.00128 -0.00955 -0.00271 -0.01218 2.90331 R6 2.72562 0.00328 0.01298 0.00227 0.01525 2.74087 R7 2.06992 -0.00006 0.00027 -0.00034 -0.00006 2.06985 R8 2.89508 0.00001 -0.00580 0.00355 -0.00249 2.89259 R9 2.69236 -0.00100 -0.00289 -0.00200 -0.00489 2.68747 R10 2.07333 0.00058 0.00209 0.00120 0.00329 2.07663 R11 2.89971 -0.00003 -0.00099 0.00143 0.00016 2.89987 R12 2.68342 -0.00110 -0.00442 -0.00146 -0.00588 2.67754 R13 2.08797 0.00006 0.00355 -0.00266 0.00089 2.08886 R14 2.86583 0.00078 -0.00966 0.01081 0.00115 2.86698 R15 2.69816 0.00039 -0.00266 0.00598 0.00326 2.70142 R16 2.08305 0.00026 0.00206 -0.00074 0.00132 2.08437 R17 2.69253 -0.00132 -0.00356 -0.00169 -0.00524 2.68729 R18 2.08034 0.00034 0.00155 0.00025 0.00180 2.08213 R19 2.07579 0.00007 0.00162 -0.00093 0.00069 2.07648 R20 2.86001 0.00259 0.01875 -0.00296 0.01578 2.87579 R21 2.58088 0.00073 0.01427 -0.00733 0.00694 2.58782 R22 2.32436 -0.00152 -0.00625 0.00410 -0.00215 2.32221 R23 2.06752 0.00030 0.00141 0.00027 0.00167 2.06919 R24 2.06703 -0.00001 0.00042 -0.00048 -0.00005 2.06697 R25 2.07116 -0.00058 -0.00192 -0.00095 -0.00286 2.06830 R26 1.90682 0.00087 0.01242 -0.00429 0.00813 1.91495 R27 1.83591 -0.00003 -0.00213 0.00141 -0.00072 1.83519 R28 1.83865 0.00040 -0.00173 0.00265 0.00092 1.83956 R29 1.83755 0.00052 -0.00109 0.00236 0.00127 1.83882 R30 1.83114 -0.00021 -0.00259 0.00115 -0.00145 1.82969 A1 1.89972 -0.00007 -0.00190 0.00501 0.00331 1.90304 A2 1.91969 0.00000 -0.00928 -0.00171 -0.01122 1.90847 A3 1.92541 -0.00024 -0.00593 0.00170 -0.00448 1.92093 A4 1.89099 -0.00016 0.00516 0.00014 0.00534 1.89633 A5 1.93322 0.00054 0.01894 -0.00606 0.01288 1.94610 A6 1.89455 -0.00006 -0.00665 0.00083 -0.00603 1.88851 A7 1.89481 0.00025 -0.00165 -0.00359 -0.00593 1.88889 A8 1.97590 -0.00018 0.00529 0.00350 0.00877 1.98467 A9 1.86325 0.00014 0.00376 -0.00287 0.00092 1.86417 A10 1.95230 0.00065 0.01647 0.00486 0.02143 1.97373 A11 1.90203 -0.00020 0.00254 -0.00923 -0.00645 1.89558 A12 1.87225 -0.00071 -0.02711 0.00650 -0.02056 1.85169 A13 1.93407 -0.00005 -0.01045 -0.00898 -0.02025 1.91382 A14 1.96296 0.00026 0.01156 0.00211 0.01406 1.97702 A15 1.91768 0.00034 0.00333 0.00243 0.00563 1.92330 A16 1.93987 -0.00003 0.00869 -0.00215 0.00697 1.94684 A17 1.87738 -0.00033 -0.00515 -0.00135 -0.00636 1.87102 A18 1.82701 -0.00022 -0.00842 0.00893 0.00032 1.82733 A19 1.92126 -0.00004 -0.01292 -0.00543 -0.01948 1.90179 A20 1.92459 -0.00025 -0.00190 0.00251 0.00099 1.92558 A21 1.88903 0.00026 0.00317 0.00291 0.00610 1.89513 A22 1.89881 -0.00003 -0.00073 0.00858 0.00823 1.90704 A23 1.90201 -0.00021 -0.00270 -0.00294 -0.00552 1.89649 A24 1.92809 0.00028 0.01522 -0.00585 0.00915 1.93725 A25 1.96382 0.00026 0.00816 -0.00025 0.00826 1.97209 A26 1.91310 -0.00051 -0.01526 -0.00209 -0.01816 1.89494 A27 1.89649 -0.00019 0.00125 -0.00306 -0.00181 1.89468 A28 1.88518 -0.00002 -0.00140 0.00330 0.00238 1.88756 A29 1.88393 0.00017 -0.00012 0.00650 0.00617 1.89010 A30 1.92110 0.00031 0.00785 -0.00440 0.00348 1.92458 A31 1.89041 -0.00037 -0.01026 0.00634 -0.00393 1.88648 A32 1.89871 -0.00009 -0.01457 0.01096 -0.00365 1.89506 A33 1.88538 -0.00036 -0.00365 -0.00030 -0.00392 1.88146 A34 1.94208 0.00059 0.00804 0.00109 0.00894 1.95103 A35 1.94907 0.00032 0.01743 -0.01273 0.00465 1.95372 A36 1.89676 -0.00013 0.00218 -0.00471 -0.00272 1.89404 A37 2.02975 -0.00143 -0.01706 0.00536 -0.01178 2.01797 A38 2.11895 0.00184 0.01815 -0.00334 0.01473 2.13369 A39 2.13405 -0.00041 -0.00067 -0.00185 -0.00259 2.13146 A40 1.88048 0.00059 -0.00340 0.01172 0.00827 1.88875 A41 1.91823 -0.00099 -0.00829 -0.00644 -0.01479 1.90344 A42 1.99106 -0.00044 0.00006 -0.00350 -0.00349 1.98758 A43 1.88104 -0.00030 -0.00594 -0.00075 -0.00674 1.87429 A44 1.88893 0.00050 0.00961 0.00171 0.01129 1.90022 A45 1.90085 0.00067 0.00780 -0.00234 0.00541 1.90626 A46 2.12703 -0.00380 -0.03012 -0.00271 -0.03314 2.09389 A47 2.07315 0.00223 0.01934 0.00205 0.02108 2.09423 A48 2.08102 0.00160 0.01265 0.00135 0.01368 2.09470 A49 1.86446 0.00064 0.00768 -0.00230 0.00538 1.86984 A50 1.88184 0.00074 0.00992 -0.00131 0.00861 1.89045 A51 1.84304 -0.00054 0.00055 -0.00719 -0.00664 1.83640 A52 2.00331 -0.00005 -0.01045 0.00086 -0.01035 1.99296 A53 1.87243 0.00068 0.01295 -0.00440 0.00855 1.88097 D1 3.06093 -0.00029 0.01101 0.01154 0.02258 3.08351 D2 -1.04330 0.00062 0.03471 0.01762 0.05234 -0.99096 D3 1.01282 -0.00027 0.00688 0.02573 0.03265 1.04547 D4 0.99167 -0.00005 0.01136 0.00936 0.02071 1.01238 D5 -3.11255 0.00086 0.03506 0.01544 0.05047 -3.06208 D6 -1.05644 -0.00003 0.00723 0.02355 0.03078 -1.02566 D7 -1.09773 0.00018 0.02952 0.00835 0.03786 -1.05987 D8 1.08122 0.00108 0.05322 0.01443 0.06762 1.14885 D9 3.13734 0.00020 0.02538 0.02254 0.04793 -3.09791 D10 -3.11597 0.00066 0.05467 0.02563 0.08036 -3.03561 D11 -1.02877 0.00052 0.04543 0.02654 0.07186 -0.95691 D12 1.04745 0.00067 0.05138 0.02407 0.07551 1.12296 D13 -1.08967 -0.00010 -0.02058 0.00728 -0.01308 -1.10275 D14 3.11890 0.00008 -0.01601 0.00211 -0.01375 3.10514 D15 1.01841 -0.00044 -0.03793 0.00884 -0.02887 0.98954 D16 -0.94511 0.00011 -0.01912 -0.02469 -0.04362 -0.98873 D17 -3.12835 -0.00002 -0.03128 -0.01651 -0.04761 3.10722 D18 1.12719 -0.00011 -0.02992 -0.03041 -0.06038 1.06682 D19 -3.13792 -0.00030 -0.03600 -0.02997 -0.06586 3.07940 D20 0.96202 -0.00043 -0.04816 -0.02178 -0.06986 0.89216 D21 -1.06562 -0.00052 -0.04679 -0.03568 -0.08262 -1.14825 D22 1.07807 0.00031 -0.01419 -0.03504 -0.04916 1.02891 D23 -1.10517 0.00019 -0.02635 -0.02686 -0.05316 -1.15832 D24 -3.13281 0.00009 -0.02499 -0.04076 -0.06592 3.08446 D25 2.62068 0.00019 0.01152 0.04017 0.05162 2.67230 D26 -0.58915 0.00067 0.03872 0.05208 0.09084 -0.49831 D27 -1.51499 0.00089 0.02568 0.04182 0.06755 -1.44744 D28 1.55836 0.00137 0.05288 0.05374 0.10678 1.66513 D29 0.56982 0.00058 0.02144 0.03749 0.05879 0.62861 D30 -2.64002 0.00106 0.04864 0.04941 0.09801 -2.54201 D31 0.93366 0.00032 0.03360 0.02641 0.05967 0.99333 D32 3.02883 0.00010 0.02307 0.03519 0.05814 3.08698 D33 -1.14346 0.00045 0.04250 0.03137 0.07390 -1.06956 D34 3.12987 0.00060 0.04740 0.02081 0.06794 -3.08537 D35 -1.05814 0.00038 0.03687 0.02959 0.06641 -0.99173 D36 1.05275 0.00073 0.05630 0.02576 0.08217 1.13492 D37 -1.16285 0.00014 0.03901 0.02956 0.06831 -1.09454 D38 0.93232 -0.00008 0.02848 0.03834 0.06678 0.99910 D39 3.04321 0.00027 0.04790 0.03452 0.08254 3.12575 D40 0.82027 -0.00226 -0.14426 -0.14883 -0.29320 0.52708 D41 -1.35979 -0.00237 -0.14579 -0.13689 -0.28251 -1.64231 D42 2.90162 -0.00185 -0.13927 -0.13924 -0.27855 2.62307 D43 -3.04752 -0.00015 -0.03608 -0.01461 -0.05055 -3.09806 D44 -0.94954 -0.00036 -0.04296 -0.01204 -0.05467 -1.00421 D45 1.15050 -0.00040 -0.04178 -0.02053 -0.06224 1.08826 D46 1.12496 0.00021 -0.02518 -0.01976 -0.04491 1.08005 D47 -3.06024 -0.00001 -0.03205 -0.01719 -0.04904 -3.10928 D48 -0.96020 -0.00004 -0.03087 -0.02568 -0.05661 -1.01681 D49 -0.97835 0.00001 -0.04160 -0.01604 -0.05768 -1.03603 D50 1.11963 -0.00020 -0.04847 -0.01347 -0.06181 1.05782 D51 -3.06352 -0.00023 -0.04729 -0.02196 -0.06938 -3.13289 D52 0.88105 -0.00068 -0.07777 -0.02659 -0.10395 0.77710 D53 2.98972 -0.00090 -0.09540 -0.02630 -0.12214 2.86758 D54 -1.20633 -0.00102 -0.09006 -0.02809 -0.11812 -1.32445 D55 -3.00684 0.00020 0.04122 0.03988 0.08088 -2.92597 D56 1.16306 -0.00024 0.04653 0.02830 0.07456 1.23761 D57 -0.89295 0.00016 0.05412 0.02807 0.08192 -0.81103 D58 1.16232 0.00069 0.05611 0.04041 0.09682 1.25913 D59 -0.95097 0.00025 0.06143 0.02884 0.09050 -0.86047 D60 -3.00698 0.00065 0.06901 0.02861 0.09786 -2.90912 D61 -0.91439 0.00023 0.04763 0.04024 0.08791 -0.82648 D62 -3.02767 -0.00020 0.05295 0.02866 0.08159 -2.94608 D63 1.19950 0.00019 0.06053 0.02843 0.08895 1.28845 D64 1.05820 0.00042 0.03859 -0.00477 0.03347 1.09167 D65 -3.07971 0.00040 0.03821 -0.00428 0.03393 -3.04578 D66 -1.02679 0.00077 0.04162 0.00300 0.04473 -0.98206 D67 3.12515 -0.00017 0.00755 -0.00684 0.00072 3.12587 D68 -1.07181 -0.00016 -0.01207 0.01131 -0.00091 -1.07272 D69 1.05113 0.00032 0.00804 -0.00291 0.00528 1.05642 D70 -2.04745 -0.00036 0.00187 -0.00208 -0.00027 -2.04772 D71 2.19057 0.00020 0.01560 -0.00437 0.01116 2.20173 D72 0.05008 0.00040 0.01167 0.00611 0.01769 0.06777 D73 1.06318 -0.00017 0.01420 0.00364 0.01792 1.08111 D74 -0.98198 0.00039 0.02793 0.00135 0.02935 -0.95263 D75 -3.12247 0.00059 0.02400 0.01183 0.03588 -3.08659 D76 2.94069 0.00407 0.18331 0.05246 0.23560 -3.10690 D77 -0.13236 0.00357 0.15565 0.04046 0.19609 0.06373 D78 -0.16965 0.00383 0.17036 0.04671 0.21710 0.04745 D79 3.04048 0.00333 0.14270 0.03471 0.17759 -3.06512 Item Value Threshold Converged? Maximum Force 0.004070 0.002500 NO RMS Force 0.000971 0.001667 YES Maximum Displacement 0.750722 0.010000 NO RMS Displacement 0.144025 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533088 0.000000 3 C 2.486782 1.536365 0.000000 4 C 2.880060 2.507064 1.530694 0.000000 5 C 2.389120 2.896512 2.494909 1.534547 0.000000 6 C 3.690085 4.287880 3.869666 2.544666 1.517142 7 C 3.730428 2.442017 3.237759 4.553615 5.296364 8 C 4.894464 3.805431 4.582785 5.990797 6.664948 9 N 2.498501 1.450405 2.492319 3.815948 4.262649 10 O 1.388744 2.380715 3.709700 4.133325 3.583869 11 O 3.778186 2.471768 1.422148 2.442216 3.768312 12 O 4.160471 3.761313 2.420214 1.416891 2.407736 13 O 1.416125 2.407129 2.830661 2.407439 1.429529 14 O 4.128083 5.105810 4.867974 3.754618 2.379825 15 O 4.197950 2.756413 3.302990 4.387678 5.365089 16 H 1.110942 2.180139 2.731973 3.250161 2.611575 17 H 2.126330 1.095318 2.152704 2.715782 3.232668 18 H 2.733277 2.175728 1.098903 2.132018 2.711884 19 H 3.254887 2.737302 2.154824 1.105376 2.159209 20 H 2.641222 3.277810 2.731843 2.156106 1.103002 21 H 3.915783 4.418522 4.210606 2.865365 2.140305 22 H 4.496379 4.855325 4.103955 2.658717 2.127992 23 H 5.631274 4.413859 4.874372 6.324687 7.165059 24 H 5.491557 4.448405 5.376095 6.684292 7.344222 25 H 4.834062 4.017634 4.871188 6.313939 6.785455 26 H 2.683109 2.144737 3.090610 4.425898 4.641264 27 H 1.914778 3.219709 4.391245 4.601916 3.741697 28 H 3.924872 2.458498 1.959640 2.883408 4.198535 29 H 4.598679 3.883165 2.424459 1.917871 3.216414 30 H 5.037981 5.976659 5.701518 4.466530 3.221658 6 7 8 9 10 6 C 0.000000 7 C 6.666591 0.000000 8 C 8.084379 1.521804 0.000000 9 N 5.703308 1.369417 2.448161 0.000000 10 O 4.654235 3.938415 4.894079 2.859733 0.000000 11 O 4.982077 3.051747 4.305251 2.900292 4.844660 12 O 2.951442 5.553564 6.919787 4.908274 5.479394 13 O 2.386712 4.799274 6.113312 3.710956 2.278582 14 O 1.422052 7.546662 8.874075 6.432619 4.912941 15 O 6.591585 1.228860 2.412855 2.274877 4.491959 16 H 3.963680 4.174458 5.157157 2.820402 2.072159 17 H 4.389316 2.537680 4.001954 2.045533 2.597123 18 H 4.134889 3.727609 4.852267 2.808553 4.027165 19 H 2.776877 4.582655 6.091955 4.067735 4.275154 20 H 2.137500 5.600990 6.841674 4.446220 3.903734 21 H 1.101818 6.697805 8.161833 5.863124 4.668809 22 H 1.098825 7.132341 8.564738 6.250041 5.589356 23 H 8.594003 2.134643 1.094968 3.133493 5.815768 24 H 8.698125 2.144616 1.093796 3.194692 5.270611 25 H 8.249358 2.205075 1.094498 2.568824 4.743166 26 H 6.119570 2.071381 2.583199 1.013349 2.913412 27 H 4.607308 4.900064 5.804746 3.777022 0.971141 28 H 5.360104 2.560213 3.886849 2.759601 4.781051 29 H 3.882202 5.283049 6.595568 4.842392 5.895271 30 H 1.949418 8.407693 9.766974 7.336126 5.753175 11 12 13 14 15 11 O 0.000000 12 O 2.840668 0.000000 13 O 4.166048 3.645121 0.000000 14 O 6.117699 4.133536 2.885354 0.000000 15 O 2.805079 5.327193 4.981751 7.640419 0.000000 16 H 4.052616 4.292394 2.054884 4.177326 4.825808 17 H 2.772888 4.041923 2.609496 5.335070 2.436972 18 H 2.005776 2.621174 3.206682 4.920586 4.052728 19 H 2.731725 2.086093 2.651840 4.117365 4.166639 20 H 4.029155 2.635869 2.086319 2.513632 5.851704 21 H 5.222632 3.468892 2.537317 2.097439 6.484187 22 H 5.015092 2.504519 3.314831 2.096981 6.969135 23 H 4.311994 7.071605 6.799366 9.455858 2.737663 24 H 5.088261 7.691762 6.662479 9.501340 2.707112 25 H 4.826657 7.260083 6.171963 8.886561 3.320617 26 H 3.623078 5.458007 4.050548 6.665532 3.173939 27 H 5.632589 5.894840 2.398805 4.589947 5.456615 28 H 0.973455 3.501670 4.352075 6.544515 1.995843 29 H 2.320703 0.973061 4.302536 5.094536 4.960674 30 H 6.885301 4.703928 3.734279 0.968232 8.426365 16 17 18 19 20 16 H 0.000000 17 H 3.058037 0.000000 18 H 2.511854 3.067635 0.000000 19 H 3.913820 2.482626 3.045351 0.000000 20 H 2.374571 3.901062 2.483751 3.065048 0.000000 21 H 4.452763 4.246025 4.715533 2.656054 3.039244 22 H 4.683345 4.980821 4.306901 2.943547 2.533303 23 H 5.814383 4.654252 5.070483 6.465821 7.289492 24 H 5.891547 4.416208 5.774788 6.635540 7.629211 25 H 4.910624 4.418913 4.942540 6.555318 6.823458 26 H 2.658652 2.917723 3.070198 4.839358 4.616106 27 H 2.331070 3.451017 4.603391 4.787055 3.981422 28 H 4.410066 2.411305 2.778089 2.820125 4.639487 29 H 4.752510 4.132624 2.677137 2.398368 3.430033 30 H 5.138277 6.113574 5.800080 4.704918 3.418980 21 22 23 24 25 21 H 0.000000 22 H 1.786214 0.000000 23 H 8.723062 8.956533 0.000000 24 H 8.655567 9.231091 1.763864 0.000000 25 H 8.418413 8.787157 1.781085 1.783967 0.000000 26 H 6.394683 6.704979 3.286719 3.404516 2.260854 27 H 4.647648 5.620970 6.733951 6.171272 5.566727 28 H 5.412114 5.485586 3.944755 4.514152 4.578437 29 H 4.292707 3.438980 6.613802 7.375175 7.025989 30 H 2.348958 2.343773 10.346028 10.365587 9.813697 26 27 28 29 30 26 H 0.000000 27 H 3.712500 0.000000 28 H 3.647504 5.642449 0.000000 29 H 5.451362 6.430614 3.005572 0.000000 30 H 7.606769 5.387711 7.289574 5.668964 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234731 -1.460100 -0.313477 2 6 0 -0.758657 -0.347175 0.039990 3 6 0 -0.175588 0.989089 -0.444618 4 6 0 1.203951 1.206325 0.182043 5 6 0 2.106688 0.017918 -0.175153 6 6 0 3.484676 0.110725 0.452744 7 6 0 -3.175630 -0.040315 0.205886 8 6 0 -4.542759 -0.397428 -0.359194 9 7 0 -2.103713 -0.590146 -0.445255 10 8 0 -0.240581 -2.666361 0.184137 11 8 0 -1.036471 2.096278 -0.208997 12 8 0 1.786035 2.400337 -0.311002 13 8 0 1.485057 -1.182182 0.290558 14 8 0 4.316835 -0.864499 -0.162626 15 8 0 -3.040384 0.703819 1.174426 16 1 0 0.382792 -1.503471 -1.413654 17 1 0 -0.830051 -0.321614 1.132680 18 1 0 -0.037983 0.969928 -1.534703 19 1 0 1.089482 1.245834 1.280766 20 1 0 2.227052 -0.014522 -1.271088 21 1 0 3.388521 -0.059283 1.537112 22 1 0 3.859355 1.131000 0.291277 23 1 0 -5.020619 0.524185 -0.707382 24 1 0 -5.165040 -0.805622 0.442388 25 1 0 -4.506989 -1.112355 -1.187158 26 1 0 -2.248301 -1.145703 -1.280316 27 1 0 0.450841 -3.331061 0.031742 28 1 0 -1.562411 1.910478 0.588800 29 1 0 1.072557 3.061531 -0.286119 30 1 0 5.198385 -0.791669 0.231125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0754963 0.3605365 0.2864710 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1136.6969387499 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.945988101 A.U. after 14 cycles Convg = 0.7544D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004952685 RMS 0.001126740 Step number 5 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.44D-01 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00285 0.00508 0.00553 0.00763 0.01291 Eigenvalues --- 0.01334 0.01364 0.01396 0.01527 0.01681 Eigenvalues --- 0.02126 0.02218 0.02645 0.02792 0.03009 Eigenvalues --- 0.04191 0.04344 0.04657 0.04876 0.05348 Eigenvalues --- 0.05396 0.05440 0.05843 0.05991 0.06109 Eigenvalues --- 0.06261 0.06507 0.06963 0.07444 0.07883 Eigenvalues --- 0.08124 0.09135 0.10964 0.11218 0.11706 Eigenvalues --- 0.13626 0.14038 0.15928 0.15997 0.16000 Eigenvalues --- 0.16000 0.16006 0.16016 0.16132 0.16292 Eigenvalues --- 0.16659 0.17300 0.18475 0.19341 0.20085 Eigenvalues --- 0.22174 0.23011 0.25025 0.25392 0.25783 Eigenvalues --- 0.26614 0.27036 0.27679 0.28419 0.34116 Eigenvalues --- 0.34212 0.34231 0.34302 0.34397 0.34532 Eigenvalues --- 0.34541 0.34564 0.34620 0.34782 0.37498 Eigenvalues --- 0.38075 0.40379 0.41251 0.41301 0.41896 Eigenvalues --- 0.42321 0.45736 0.51248 0.51312 0.51382 Eigenvalues --- 0.51692 0.63526 0.72111 0.969861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.06474 0.19028 -0.48199 0.19350 0.03347 Cosine: 0.958 > 0.670 Length: 1.070 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.06495226 RMS(Int)= 0.00303555 Iteration 2 RMS(Cart)= 0.00404631 RMS(Int)= 0.00008518 Iteration 3 RMS(Cart)= 0.00002360 RMS(Int)= 0.00008353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008353 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89712 0.00035 0.00028 0.00155 0.00182 2.89893 R2 2.62434 0.00163 -0.00148 0.00262 0.00114 2.62549 R3 2.67609 0.00055 0.00020 -0.00234 -0.00210 2.67399 R4 2.09938 -0.00070 0.00055 -0.00109 -0.00055 2.09883 R5 2.90331 0.00228 -0.00208 0.00808 0.00597 2.90927 R6 2.74087 0.00314 0.00093 0.01170 0.01263 2.75350 R7 2.06985 0.00017 0.00019 0.00017 0.00036 2.07021 R8 2.89259 0.00113 0.00008 0.00500 0.00503 2.89762 R9 2.68747 -0.00179 -0.00091 -0.00485 -0.00576 2.68171 R10 2.07663 0.00086 0.00063 0.00284 0.00347 2.08010 R11 2.89987 0.00104 0.00207 -0.00144 0.00064 2.90052 R12 2.67754 -0.00036 -0.00111 -0.00126 -0.00237 2.67517 R13 2.08886 -0.00060 0.00003 -0.00120 -0.00117 2.08769 R14 2.86698 0.00024 -0.00052 0.00111 0.00059 2.86757 R15 2.70142 0.00178 0.00120 0.00317 0.00440 2.70582 R16 2.08437 -0.00053 -0.00009 -0.00077 -0.00087 2.08350 R17 2.68729 0.00027 -0.00125 0.00072 -0.00053 2.68676 R18 2.08213 -0.00035 -0.00023 0.00011 -0.00012 2.08201 R19 2.07648 -0.00009 -0.00005 0.00022 0.00017 2.07665 R20 2.87579 -0.00233 0.00034 0.00001 0.00034 2.87614 R21 2.58782 -0.00491 -0.00128 -0.00249 -0.00378 2.58405 R22 2.32221 0.00433 -0.00163 0.00603 0.00440 2.32661 R23 2.06919 -0.00002 0.00033 0.00005 0.00038 2.06957 R24 2.06697 0.00004 -0.00022 0.00055 0.00033 2.06731 R25 2.06830 -0.00046 -0.00088 -0.00102 -0.00190 2.06640 R26 1.91495 -0.00341 -0.00167 0.00001 -0.00166 1.91329 R27 1.83519 0.00048 0.00015 0.00034 0.00049 1.83568 R28 1.83956 0.00409 0.00029 0.00812 0.00841 1.84797 R29 1.83882 0.00085 0.00048 0.00127 0.00175 1.84057 R30 1.82969 0.00048 0.00014 0.00010 0.00024 1.82993 A1 1.90304 0.00027 0.00063 -0.00065 0.00004 1.90308 A2 1.90847 -0.00018 -0.00345 0.00492 0.00137 1.90984 A3 1.92093 0.00007 -0.00058 -0.00111 -0.00173 1.91920 A4 1.89633 -0.00028 0.00167 -0.00204 -0.00035 1.89598 A5 1.94610 -0.00039 0.00171 -0.00070 0.00099 1.94709 A6 1.88851 0.00051 -0.00000 -0.00028 -0.00028 1.88823 A7 1.88889 0.00004 -0.00049 -0.00411 -0.00467 1.88422 A8 1.98467 -0.00237 0.00089 -0.02244 -0.02142 1.96325 A9 1.86417 -0.00005 0.00063 -0.00320 -0.00254 1.86162 A10 1.97373 0.00201 0.00326 0.01704 0.02024 1.99397 A11 1.89558 -0.00041 -0.00041 0.00284 0.00235 1.89793 A12 1.85169 0.00073 -0.00411 0.01006 0.00573 1.85743 A13 1.91382 0.00019 -0.00313 -0.00011 -0.00337 1.91045 A14 1.97702 0.00156 0.00207 0.01413 0.01624 1.99325 A15 1.92330 -0.00070 0.00100 -0.00829 -0.00741 1.91589 A16 1.94684 -0.00192 0.00114 -0.01713 -0.01583 1.93101 A17 1.87102 -0.00005 -0.00076 -0.00381 -0.00456 1.86645 A18 1.82733 0.00086 -0.00027 0.01468 0.01431 1.84164 A19 1.90179 -0.00039 -0.00356 0.00411 0.00041 1.90219 A20 1.92558 -0.00018 -0.00101 -0.00199 -0.00290 1.92268 A21 1.89513 0.00016 0.00139 0.00031 0.00172 1.89685 A22 1.90704 0.00055 0.00218 0.00388 0.00609 1.91313 A23 1.89649 0.00020 -0.00045 -0.00466 -0.00510 1.89139 A24 1.93725 -0.00034 0.00134 -0.00161 -0.00029 1.93696 A25 1.97209 0.00004 0.00266 0.00075 0.00345 1.97554 A26 1.89494 0.00022 -0.00277 -0.00398 -0.00683 1.88812 A27 1.89468 0.00025 0.00090 0.00281 0.00368 1.89836 A28 1.88756 0.00018 0.00016 -0.00022 0.00004 1.88760 A29 1.89010 -0.00021 -0.00085 0.00128 0.00039 1.89048 A30 1.92458 -0.00049 -0.00015 -0.00068 -0.00081 1.92378 A31 1.88648 0.00068 -0.00092 0.00228 0.00135 1.88782 A32 1.89506 -0.00015 -0.00304 0.00072 -0.00233 1.89273 A33 1.88146 0.00015 0.00112 -0.00224 -0.00112 1.88034 A34 1.95103 -0.00041 -0.00013 0.00118 0.00107 1.95210 A35 1.95372 -0.00028 0.00215 0.00031 0.00251 1.95624 A36 1.89404 0.00003 0.00055 -0.00233 -0.00170 1.89234 A37 2.01797 0.00164 -0.00205 0.00470 0.00242 2.02038 A38 2.13369 -0.00233 0.00251 -0.00713 -0.00486 2.12883 A39 2.13146 0.00070 -0.00035 0.00282 0.00223 2.13369 A40 1.88875 0.00118 0.00113 0.00935 0.01049 1.89924 A41 1.90344 -0.00051 -0.00281 -0.00544 -0.00827 1.89517 A42 1.98758 -0.00089 -0.00101 -0.00508 -0.00614 1.98144 A43 1.87429 -0.00013 -0.00106 -0.00157 -0.00259 1.87170 A44 1.90022 0.00019 0.00225 0.00455 0.00680 1.90702 A45 1.90626 0.00020 0.00150 -0.00155 -0.00012 1.90614 A46 2.09389 0.00495 -0.00599 0.02029 0.01391 2.10780 A47 2.09423 -0.00246 0.00415 -0.00983 -0.00607 2.08815 A48 2.09470 -0.00247 0.00227 -0.00949 -0.00760 2.08710 A49 1.86984 -0.00051 0.00037 -0.00107 -0.00070 1.86914 A50 1.89045 -0.00094 0.00137 -0.00431 -0.00294 1.88751 A51 1.83640 -0.00041 -0.00085 -0.00320 -0.00405 1.83235 A52 1.99296 0.00033 -0.00216 -0.00212 -0.00436 1.98860 A53 1.88097 -0.00031 0.00187 -0.00063 0.00124 1.88221 D1 3.08351 -0.00030 0.00610 -0.00008 0.00596 3.08947 D2 -0.99096 0.00064 0.01063 0.00259 0.01324 -0.97772 D3 1.04547 0.00018 0.00650 0.00034 0.00688 1.05235 D4 1.01238 -0.00001 0.00573 -0.00011 0.00555 1.01794 D5 -3.06208 0.00093 0.01026 0.00257 0.01284 -3.04925 D6 -1.02566 0.00047 0.00612 0.00031 0.00647 -1.01918 D7 -1.05987 -0.00057 0.00824 -0.00209 0.00611 -1.05376 D8 1.14885 0.00037 0.01277 0.00059 0.01339 1.16224 D9 -3.09791 -0.00009 0.00864 -0.00167 0.00703 -3.09088 D10 -3.03561 0.00035 0.01459 0.02808 0.04270 -2.99291 D11 -0.95691 0.00012 0.01178 0.03244 0.04418 -0.91273 D12 1.12296 0.00033 0.01383 0.03037 0.04421 1.16716 D13 -1.10275 -0.00001 -0.00436 -0.00709 -0.01137 -1.11412 D14 3.10514 -0.00006 -0.00412 -0.00795 -0.01201 3.09313 D15 0.98954 0.00028 -0.00712 -0.00574 -0.01283 0.97670 D16 -0.98873 -0.00022 -0.00822 0.00792 -0.00026 -0.98899 D17 3.10722 0.00101 -0.00888 0.02009 0.01125 3.11847 D18 1.06682 -0.00058 -0.01046 -0.00175 -0.01218 1.05463 D19 3.07940 0.00138 -0.01135 0.02807 0.01676 3.09616 D20 0.89216 0.00260 -0.01201 0.04023 0.02827 0.92043 D21 -1.14825 0.00101 -0.01358 0.01840 0.00484 -1.14340 D22 1.02891 -0.00047 -0.00796 0.00347 -0.00451 1.02441 D23 -1.15832 0.00075 -0.00862 0.01563 0.00700 -1.15132 D24 3.08446 -0.00084 -0.01020 -0.00620 -0.01643 3.06803 D25 2.67230 -0.00036 0.00624 0.00555 0.01186 2.68416 D26 -0.49831 0.00039 0.01403 0.04420 0.05834 -0.43998 D27 -1.44744 -0.00058 0.00890 -0.00430 0.00444 -1.44300 D28 1.66513 0.00017 0.01669 0.03436 0.05092 1.71605 D29 0.62861 0.00053 0.00760 0.01533 0.02297 0.65158 D30 -2.54201 0.00128 0.01539 0.05398 0.06945 -2.47255 D31 0.99333 -0.00027 0.00834 -0.00167 0.00657 0.99990 D32 3.08698 0.00005 0.00813 0.00445 0.01254 3.09952 D33 -1.06956 -0.00038 0.01009 0.00141 0.01148 -1.05809 D34 -3.08537 0.00050 0.00956 0.00407 0.01359 -3.07179 D35 -0.99173 0.00081 0.00936 0.01019 0.01956 -0.97217 D36 1.13492 0.00039 0.01131 0.00715 0.01849 1.15341 D37 -1.09454 0.00050 0.00939 0.01058 0.01994 -1.07460 D38 0.99910 0.00082 0.00918 0.01670 0.02591 1.02501 D39 3.12575 0.00039 0.01114 0.01366 0.02484 -3.13259 D40 0.52708 -0.00143 -0.04835 -0.13206 -0.18061 0.34647 D41 -1.64231 -0.00136 -0.04674 -0.12928 -0.17597 -1.81827 D42 2.62307 -0.00087 -0.04622 -0.12484 -0.17092 2.45215 D43 -3.09806 0.00003 -0.00778 0.00077 -0.00698 -3.10505 D44 -1.00421 0.00042 -0.00769 -0.00176 -0.00943 -1.01363 D45 1.08826 0.00010 -0.00896 -0.00326 -0.01223 1.07603 D46 1.08005 0.00016 -0.00577 -0.00166 -0.00740 1.07265 D47 -3.10928 0.00055 -0.00568 -0.00418 -0.00984 -3.11912 D48 -1.01681 0.00023 -0.00695 -0.00568 -0.01264 -1.02946 D49 -1.03603 0.00011 -0.00843 0.00081 -0.00759 -1.04362 D50 1.05782 0.00051 -0.00834 -0.00171 -0.01004 1.04779 D51 -3.13289 0.00018 -0.00961 -0.00321 -0.01284 3.13745 D52 0.77710 -0.00008 -0.02190 -0.02143 -0.04328 0.73382 D53 2.86758 -0.00033 -0.02551 -0.01516 -0.04075 2.82683 D54 -1.32445 0.00007 -0.02394 -0.01944 -0.04334 -1.36779 D55 -2.92597 -0.00016 -0.00852 0.00410 -0.00443 -2.93039 D56 1.23761 0.00002 -0.00601 0.00090 -0.00515 1.23247 D57 -0.81103 -0.00002 -0.00575 0.00449 -0.00129 -0.81232 D58 1.25913 -0.00057 -0.00686 0.00878 0.00195 1.26108 D59 -0.86047 -0.00040 -0.00436 0.00557 0.00123 -0.85924 D60 -2.90912 -0.00043 -0.00409 0.00916 0.00509 -2.90403 D61 -0.82648 0.00003 -0.00633 0.00899 0.00267 -0.82381 D62 -2.94608 0.00021 -0.00382 0.00578 0.00195 -2.94413 D63 1.28845 0.00017 -0.00356 0.00938 0.00581 1.29426 D64 1.09167 0.00000 0.00647 0.00338 0.00986 1.10153 D65 -3.04578 0.00029 0.00820 0.00174 0.00994 -3.03584 D66 -0.98206 -0.00014 0.00722 0.00277 0.00998 -0.97208 D67 3.12587 0.00017 0.00314 -0.00095 0.00221 3.12808 D68 -1.07272 0.00018 -0.00133 0.00212 0.00085 -1.07187 D69 1.05642 -0.00028 0.00114 0.00017 0.00124 1.05766 D70 -2.04772 -0.00042 0.00018 -0.01641 -0.01623 -2.06394 D71 2.20173 -0.00064 0.00230 -0.01675 -0.01439 2.18734 D72 0.06777 0.00009 0.00318 -0.00722 -0.00404 0.06373 D73 1.08111 0.00026 0.00399 0.01781 0.02176 1.10287 D74 -0.95263 0.00004 0.00610 0.01747 0.02360 -0.92903 D75 -3.08659 0.00077 0.00699 0.02700 0.03394 -3.05264 D76 -3.10690 0.00078 0.04610 0.06313 0.10922 -2.99768 D77 0.06373 0.00003 0.03820 0.02447 0.06274 0.12647 D78 0.04745 0.00013 0.04221 0.02903 0.07117 0.11862 D79 -3.06512 -0.00063 0.03432 -0.00963 0.02469 -3.04042 Item Value Threshold Converged? Maximum Force 0.004953 0.002500 NO RMS Force 0.001127 0.001667 YES Maximum Displacement 0.297127 0.010000 NO RMS Displacement 0.064520 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534050 0.000000 3 C 2.485908 1.539522 0.000000 4 C 2.875455 2.508831 1.533355 0.000000 5 C 2.386777 2.901203 2.497713 1.534887 0.000000 6 C 3.688476 4.294702 3.874783 2.548112 1.517453 7 C 3.728771 2.455907 3.272323 4.593700 5.321975 8 C 4.859136 3.813108 4.659450 6.054416 6.688372 9 N 2.487205 1.457090 2.517067 3.835187 4.270404 10 O 1.389347 2.382034 3.711117 4.131656 3.583402 11 O 3.783139 2.485048 1.419098 2.428783 3.759188 12 O 4.158957 3.761601 2.418990 1.415638 2.412201 13 O 1.415015 2.408208 2.831980 2.403663 1.431859 14 O 4.125247 5.110422 4.871607 3.757991 2.381020 15 O 4.230150 2.781123 3.313392 4.428600 5.411144 16 H 1.110653 2.179494 2.724913 3.240042 2.601582 17 H 2.125379 1.095509 2.157350 2.716481 3.236366 18 H 2.719928 2.174460 1.100739 2.132220 2.701655 19 H 3.242607 2.733586 2.157975 1.104757 2.155249 20 H 2.633120 3.277295 2.731240 2.158803 1.102543 21 H 3.914773 4.425121 4.215101 2.864826 2.138804 22 H 4.493925 4.861391 4.107998 2.662634 2.127490 23 H 5.629640 4.463043 5.011502 6.465888 7.252756 24 H 5.432177 4.421382 5.405539 6.691551 7.320828 25 H 4.765670 4.010864 4.954948 6.368899 6.787900 26 H 2.645974 2.146507 3.132214 4.449119 4.639314 27 H 1.915021 3.218700 4.388980 4.585784 3.725905 28 H 3.912063 2.434348 1.958202 2.949950 4.246187 29 H 4.579970 3.865689 2.401665 1.914614 3.213554 30 H 5.035424 5.982173 5.706431 4.471095 3.223240 6 7 8 9 10 6 C 0.000000 7 C 6.699938 0.000000 8 C 8.106489 1.521986 0.000000 9 N 5.712711 1.367419 2.448515 0.000000 10 O 4.655040 3.923162 4.799731 2.834707 0.000000 11 O 4.972407 3.131416 4.465674 2.958869 4.857222 12 O 2.957401 5.593465 7.012356 4.930567 5.479340 13 O 2.388860 4.810345 6.089409 3.706044 2.277879 14 O 1.421771 7.566247 8.871130 6.432274 4.909873 15 O 6.656518 1.231191 2.411792 2.276504 4.536174 16 H 3.953320 4.164199 5.134205 2.808727 2.073141 17 H 4.396687 2.569849 4.000432 2.055686 2.599366 18 H 4.126388 3.752313 4.939090 2.828168 4.014951 19 H 2.779688 4.629441 6.145512 4.083907 4.266200 20 H 2.137721 5.612784 6.864995 4.446174 3.894992 21 H 1.101753 6.736213 8.174424 5.873108 4.672369 22 H 1.098914 7.171682 8.612126 6.264295 5.589656 23 H 8.690795 2.142704 1.095169 3.146198 5.745270 24 H 8.666723 2.138819 1.093971 3.185045 5.162190 25 H 8.240790 2.200214 1.093494 2.564008 4.586236 26 H 6.112766 2.064429 2.579513 1.012471 2.836793 27 H 4.584072 4.888350 5.715226 3.760912 0.971401 28 H 5.437094 2.525891 3.901523 2.710121 4.765751 29 H 3.893653 5.310138 6.691907 4.847938 5.880114 30 H 1.950094 8.431685 9.765825 7.337528 5.750545 11 12 13 14 15 11 O 0.000000 12 O 2.810424 0.000000 13 O 4.163095 3.645852 0.000000 14 O 6.108435 4.144378 2.889330 0.000000 15 O 2.820226 5.346271 5.033022 7.697233 0.000000 16 H 4.051330 4.287316 2.053508 4.166745 4.833378 17 H 2.788436 4.038625 2.605982 5.339605 2.508985 18 H 2.015268 2.628108 3.196490 4.908336 4.044636 19 H 2.726144 2.084322 2.636865 4.117692 4.233175 20 H 4.018087 2.650623 2.087418 2.514396 5.873015 21 H 5.213904 3.466328 2.536188 2.097885 6.566518 22 H 5.000157 2.511153 3.316188 2.098542 7.028103 23 H 4.550920 7.250894 6.828815 9.517341 2.752353 24 H 5.191856 7.724651 6.597397 9.452246 2.689405 25 H 5.004599 7.359781 6.110237 8.848011 3.316078 26 H 3.710078 5.497932 4.021030 6.643288 3.171043 27 H 5.638373 5.883984 2.379306 4.566765 5.499000 28 H 0.977904 3.561713 4.381271 6.603402 1.941445 29 H 2.269097 0.973987 4.294137 5.104280 4.957253 30 H 6.876156 4.715461 3.737490 0.968358 8.491241 16 17 18 19 20 16 H 0.000000 17 H 3.056262 0.000000 18 H 2.489651 3.068851 0.000000 19 H 3.898286 2.477688 3.046789 0.000000 20 H 2.357353 3.900159 2.468592 3.063602 0.000000 21 H 4.444254 4.253381 4.707704 2.654380 3.037862 22 H 4.671471 4.987906 4.300166 2.950868 2.535185 23 H 5.810456 4.708959 5.207266 6.607263 7.367296 24 H 5.856325 4.366544 5.824490 6.624765 7.614393 25 H 4.871172 4.386203 5.052099 6.586788 6.837240 26 H 2.633789 2.910515 3.118427 4.850692 4.613477 27 H 2.348323 3.438975 4.593853 4.755456 3.968072 28 H 4.372969 2.432504 2.753612 2.926459 4.659165 29 H 4.724278 4.121148 2.659112 2.411224 3.426156 30 H 5.127931 6.119311 5.789554 4.707633 3.420784 21 22 23 24 25 21 H 0.000000 22 H 1.785142 0.000000 23 H 8.815452 9.086796 0.000000 24 H 8.609030 9.221267 1.762484 0.000000 25 H 8.390113 8.813387 1.784747 1.783214 0.000000 26 H 6.382296 6.711523 3.281229 3.404259 2.255970 27 H 4.619820 5.599371 6.666417 6.064239 5.416401 28 H 5.504701 5.570698 4.030221 4.487064 4.593508 29 H 4.303437 3.456636 6.801954 7.413445 7.134788 30 H 2.350274 2.347105 10.415037 10.314182 9.773319 26 27 28 29 30 26 H 0.000000 27 H 3.653759 0.000000 28 H 3.609412 5.627502 0.000000 29 H 5.478684 6.407094 3.052660 0.000000 30 H 7.584620 5.361598 7.361250 5.684724 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.214115 -1.440651 -0.304717 2 6 0 -0.762688 -0.311396 0.047343 3 6 0 -0.152026 1.014292 -0.442321 4 6 0 1.232763 1.202689 0.188585 5 6 0 2.113618 -0.001611 -0.171459 6 6 0 3.496742 0.062846 0.449409 7 6 0 -3.197109 -0.013083 0.174172 8 6 0 -4.554321 -0.506194 -0.306718 9 7 0 -2.110414 -0.566954 -0.444016 10 8 0 -0.283803 -2.640565 0.187796 11 8 0 -0.967314 2.151988 -0.208251 12 8 0 1.831602 2.390871 -0.294786 13 8 0 1.466029 -1.186841 0.304019 14 8 0 4.305478 -0.931650 -0.165698 15 8 0 -3.087231 0.811810 1.081536 16 1 0 0.365335 -1.482144 -1.404245 17 1 0 -0.831368 -0.284834 1.140374 18 1 0 -0.005285 0.976419 -1.532578 19 1 0 1.119691 1.235295 1.287057 20 1 0 2.227325 -0.042920 -1.267345 21 1 0 3.399720 -0.101097 1.534567 22 1 0 3.890609 1.075493 0.285010 23 1 0 -5.109950 0.340083 -0.724434 24 1 0 -5.118927 -0.870332 0.556646 25 1 0 -4.489943 -1.300423 -1.055574 26 1 0 -2.245368 -1.173675 -1.243249 27 1 0 0.412762 -3.307683 0.072163 28 1 0 -1.610775 1.926547 0.492770 29 1 0 1.114495 3.049941 -0.300719 30 1 0 5.189918 -0.878246 0.224982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0717379 0.3593325 0.2840439 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1135.0963260914 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.946888652 A.U. after 12 cycles Convg = 0.6268D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005732793 RMS 0.000819441 Step number 6 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 3.87D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00286 0.00443 0.00553 0.00615 0.01297 Eigenvalues --- 0.01332 0.01366 0.01396 0.01527 0.01749 Eigenvalues --- 0.02200 0.02498 0.02635 0.02805 0.03132 Eigenvalues --- 0.04210 0.04332 0.04651 0.04875 0.05288 Eigenvalues --- 0.05381 0.05433 0.05829 0.06051 0.06137 Eigenvalues --- 0.06233 0.06481 0.06972 0.07438 0.07926 Eigenvalues --- 0.08124 0.09166 0.10988 0.11128 0.11971 Eigenvalues --- 0.13630 0.13995 0.15918 0.15992 0.15999 Eigenvalues --- 0.16000 0.16016 0.16047 0.16192 0.16251 Eigenvalues --- 0.16631 0.17454 0.18477 0.19192 0.20093 Eigenvalues --- 0.22169 0.22275 0.24965 0.25367 0.25754 Eigenvalues --- 0.26964 0.27598 0.28394 0.28557 0.34115 Eigenvalues --- 0.34207 0.34229 0.34278 0.34356 0.34539 Eigenvalues --- 0.34553 0.34564 0.34621 0.34783 0.37344 Eigenvalues --- 0.38052 0.40086 0.41272 0.41316 0.41613 Eigenvalues --- 0.42255 0.46571 0.50967 0.51251 0.51313 Eigenvalues --- 0.51421 0.63297 0.69040 0.965001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.626 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.18188 -0.00260 -0.60146 0.42217 Cosine: 0.732 > 0.710 Length: 1.565 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.06753956 RMS(Int)= 0.00156989 Iteration 2 RMS(Cart)= 0.00218702 RMS(Int)= 0.00010891 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00010888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010888 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89893 0.00063 0.00211 0.00268 0.00465 2.90359 R2 2.62549 0.00156 0.00447 0.00132 0.00579 2.63128 R3 2.67399 0.00027 0.00238 -0.00569 -0.00337 2.67062 R4 2.09883 -0.00058 -0.00215 -0.00018 -0.00233 2.09650 R5 2.90927 -0.00182 0.00334 -0.00276 0.00045 2.90972 R6 2.75350 -0.00094 -0.00100 0.00659 0.00559 2.75909 R7 2.07021 0.00018 -0.00007 0.00082 0.00075 2.07096 R8 2.89762 0.00074 0.00316 0.00463 0.00786 2.90548 R9 2.68171 -0.00018 -0.00058 -0.00300 -0.00359 2.67812 R10 2.08010 0.00045 0.00025 0.00314 0.00338 2.08348 R11 2.90052 0.00055 0.00060 -0.00224 -0.00149 2.89902 R12 2.67517 0.00013 0.00057 -0.00073 -0.00016 2.67501 R13 2.08769 -0.00038 -0.00170 0.00010 -0.00161 2.08608 R14 2.86757 -0.00014 0.00480 -0.00641 -0.00160 2.86597 R15 2.70582 0.00159 0.00262 0.00166 0.00440 2.71022 R16 2.08350 -0.00039 -0.00088 -0.00075 -0.00163 2.08188 R17 2.68676 0.00014 0.00062 0.00049 0.00110 2.68786 R18 2.08201 -0.00027 -0.00042 -0.00033 -0.00075 2.08126 R19 2.07665 -0.00008 -0.00060 0.00070 0.00010 2.07675 R20 2.87614 -0.00237 -0.00582 -0.00063 -0.00645 2.86969 R21 2.58405 -0.00573 -0.00608 -0.00505 -0.01113 2.57292 R22 2.32661 0.00247 0.00332 0.00302 0.00634 2.33296 R23 2.06957 -0.00018 -0.00028 -0.00034 -0.00062 2.06895 R24 2.06731 -0.00010 -0.00015 0.00034 0.00020 2.06750 R25 2.06640 0.00007 0.00003 -0.00035 -0.00032 2.06609 R26 1.91329 -0.00250 -0.00462 -0.00021 -0.00483 1.90846 R27 1.83568 0.00031 0.00095 -0.00019 0.00076 1.83644 R28 1.84797 0.00204 0.00250 0.00759 0.01009 1.85806 R29 1.84057 0.00030 0.00105 0.00016 0.00121 1.84178 R30 1.82993 0.00034 0.00099 -0.00028 0.00071 1.83064 A1 1.90308 0.00035 0.00149 -0.00414 -0.00277 1.90031 A2 1.90984 -0.00026 0.00255 0.00939 0.01201 1.92185 A3 1.91920 -0.00012 0.00164 -0.00558 -0.00381 1.91538 A4 1.89598 0.00011 -0.00151 -0.00054 -0.00202 1.89397 A5 1.94709 -0.00046 -0.00632 0.00055 -0.00580 1.94129 A6 1.88823 0.00039 0.00196 0.00069 0.00277 1.89100 A7 1.88422 0.00065 -0.00114 0.00841 0.00725 1.89147 A8 1.96325 -0.00041 -0.00478 -0.02458 -0.02920 1.93405 A9 1.86162 0.00001 -0.00204 0.01009 0.00817 1.86979 A10 1.99397 -0.00077 -0.00013 -0.00173 -0.00201 1.99196 A11 1.89793 -0.00030 -0.00191 0.00380 0.00160 1.89953 A12 1.85743 0.00085 0.00996 0.00560 0.01558 1.87301 A13 1.91045 0.00031 0.00061 0.00656 0.00728 1.91773 A14 1.99325 -0.00026 0.00010 -0.00050 -0.00065 1.99261 A15 1.91589 -0.00070 -0.00189 -0.01250 -0.01438 1.90151 A16 1.93101 -0.00077 -0.00567 -0.02224 -0.02798 1.90304 A17 1.86645 0.00023 0.00042 0.00551 0.00608 1.87254 A18 1.84164 0.00124 0.00658 0.02392 0.03063 1.87227 A19 1.90219 -0.00024 0.00259 0.01011 0.01312 1.91531 A20 1.92268 -0.00013 0.00053 -0.00487 -0.00456 1.91812 A21 1.89685 0.00002 -0.00007 -0.00308 -0.00312 1.89373 A22 1.91313 0.00065 0.00292 0.00231 0.00513 1.91826 A23 1.89139 0.00004 -0.00066 -0.00456 -0.00524 1.88616 A24 1.93696 -0.00033 -0.00548 0.00028 -0.00513 1.93182 A25 1.97554 -0.00017 -0.00168 0.00104 -0.00080 1.97474 A26 1.88812 0.00009 0.00260 -0.00581 -0.00283 1.88529 A27 1.89836 0.00034 -0.00024 0.00850 0.00824 1.90661 A28 1.88760 0.00027 0.00108 -0.00233 -0.00151 1.88609 A29 1.89048 -0.00013 0.00123 -0.00218 -0.00083 1.88965 A30 1.92378 -0.00041 -0.00317 0.00075 -0.00246 1.92132 A31 1.88782 0.00043 0.00431 -0.00218 0.00212 1.88994 A32 1.89273 0.00017 0.00570 -0.00547 0.00024 1.89297 A33 1.88034 0.00029 0.00079 -0.00058 0.00020 1.88053 A34 1.95210 -0.00047 -0.00194 -0.00073 -0.00255 1.94954 A35 1.95624 -0.00040 -0.00681 0.00713 0.00035 1.95659 A36 1.89234 0.00002 -0.00181 0.00139 -0.00026 1.89208 A37 2.02038 0.00255 0.00626 0.00767 0.01388 2.03427 A38 2.12883 -0.00067 -0.00668 -0.00044 -0.00717 2.12166 A39 2.13369 -0.00186 0.00025 -0.00664 -0.00643 2.12726 A40 1.89924 0.00084 0.00497 0.00651 0.01152 1.91076 A41 1.89517 -0.00066 -0.00030 -0.00810 -0.00840 1.88677 A42 1.98144 0.00006 -0.00177 -0.00067 -0.00248 1.97896 A43 1.87170 0.00012 0.00108 -0.00085 0.00032 1.87202 A44 1.90702 -0.00032 -0.00121 0.00340 0.00218 1.90919 A45 1.90614 -0.00005 -0.00268 -0.00035 -0.00310 1.90304 A46 2.10780 0.00123 0.01059 0.00985 0.02043 2.12823 A47 2.08815 -0.00108 -0.00632 -0.00811 -0.01443 2.07372 A48 2.08710 -0.00015 -0.00481 -0.00221 -0.00703 2.08006 A49 1.86914 -0.00090 -0.00273 -0.00350 -0.00624 1.86290 A50 1.88751 0.00056 -0.00360 0.00557 0.00197 1.88949 A51 1.83235 0.00020 -0.00218 0.00275 0.00057 1.83292 A52 1.98860 -0.00029 0.00221 -0.00553 -0.00291 1.98570 A53 1.88221 -0.00056 -0.00426 0.00114 -0.00312 1.87909 D1 3.08947 0.00040 0.00001 -0.01731 -0.01739 3.07207 D2 -0.97772 -0.00039 -0.00434 -0.03078 -0.03512 -1.01284 D3 1.05235 0.00042 0.00391 -0.03111 -0.02722 1.02513 D4 1.01794 0.00022 -0.00056 -0.01972 -0.02036 0.99757 D5 -3.04925 -0.00057 -0.00491 -0.03319 -0.03809 -3.08734 D6 -1.01918 0.00024 0.00334 -0.03351 -0.03019 -1.04937 D7 -1.05376 -0.00003 -0.00582 -0.02291 -0.02878 -1.08254 D8 1.16224 -0.00082 -0.01018 -0.03638 -0.04651 1.11573 D9 -3.09088 -0.00001 -0.00193 -0.03671 -0.03860 -3.12949 D10 -2.99291 0.00005 -0.00324 0.02632 0.02308 -2.96983 D11 -0.91273 -0.00001 -0.00020 0.03493 0.03478 -0.87795 D12 1.16716 0.00026 -0.00231 0.03577 0.03342 1.20058 D13 -1.11412 0.00042 0.00515 -0.00488 0.00012 -1.11400 D14 3.09313 0.00009 0.00279 -0.00501 -0.00232 3.09081 D15 0.97670 0.00036 0.01012 -0.00576 0.00423 0.98093 D16 -0.98899 -0.00017 0.00102 0.03941 0.04029 -0.94870 D17 3.11847 0.00080 0.00805 0.06401 0.07194 -3.09277 D18 1.05463 -0.00012 0.00087 0.04266 0.04349 1.09813 D19 3.09616 0.00042 0.00797 0.06635 0.07430 -3.11272 D20 0.92043 0.00138 0.01500 0.09096 0.10595 1.02639 D21 -1.14340 0.00047 0.00782 0.06960 0.07751 -1.06590 D22 1.02441 0.00003 -0.00304 0.05770 0.05467 1.07908 D23 -1.15132 0.00100 0.00399 0.08231 0.08632 -1.06500 D24 3.06803 0.00008 -0.00319 0.06095 0.05787 3.12590 D25 2.68416 0.00097 0.00606 0.05787 0.06387 2.74803 D26 -0.43998 0.00111 0.00890 0.09007 0.09879 -0.34119 D27 -1.44300 0.00091 0.00098 0.04786 0.04881 -1.39419 D28 1.71605 0.00105 0.00382 0.08006 0.08373 1.79978 D29 0.65158 0.00066 0.00475 0.05544 0.06046 0.71204 D30 -2.47255 0.00080 0.00759 0.08764 0.09538 -2.37717 D31 0.99990 -0.00019 -0.00372 -0.02250 -0.02615 0.97375 D32 3.09952 0.00038 0.00198 -0.01632 -0.01438 3.08514 D33 -1.05809 -0.00010 -0.00442 -0.02100 -0.02549 -1.08357 D34 -3.07179 -0.00085 -0.00738 -0.03439 -0.04162 -3.11341 D35 -0.97217 -0.00029 -0.00167 -0.02821 -0.02985 -1.00202 D36 1.15341 -0.00077 -0.00807 -0.03288 -0.04096 1.11245 D37 -1.07460 0.00035 -0.00226 -0.01431 -0.01646 -1.09106 D38 1.02501 0.00092 0.00345 -0.00814 -0.00469 1.02033 D39 -3.13259 0.00044 -0.00295 -0.01281 -0.01580 3.13480 D40 0.34647 -0.00025 -0.01836 -0.07964 -0.09805 0.24842 D41 -1.81827 0.00015 -0.01489 -0.07028 -0.08535 -1.90363 D42 2.45215 -0.00043 -0.01629 -0.07906 -0.09511 2.35704 D43 -3.10505 0.00010 0.00644 0.00386 0.01025 -3.09479 D44 -1.01363 0.00039 0.00845 -0.00238 0.00595 -1.00769 D45 1.07603 0.00014 0.00604 0.00002 0.00606 1.08209 D46 1.07265 0.00001 0.00231 0.00217 0.00444 1.07709 D47 -3.11912 0.00030 0.00432 -0.00407 0.00013 -3.11899 D48 -1.02946 0.00005 0.00190 -0.00167 0.00024 -1.02922 D49 -1.04362 0.00000 0.00761 0.00325 0.01086 -1.03276 D50 1.04779 0.00029 0.00962 -0.00299 0.00655 1.05434 D51 3.13745 0.00004 0.00721 -0.00059 0.00666 -3.13907 D52 0.73382 0.00028 0.00964 0.00118 0.01068 0.74450 D53 2.82683 0.00031 0.01504 0.01207 0.02729 2.85411 D54 -1.36779 0.00056 0.01281 0.00808 0.02085 -1.34694 D55 -2.93039 -0.00020 -0.00546 -0.04011 -0.04546 -2.97585 D56 1.23247 0.00001 -0.00920 -0.03471 -0.04377 1.18869 D57 -0.81232 -0.00026 -0.01070 -0.03315 -0.04370 -0.85602 D58 1.26108 -0.00038 -0.00837 -0.03188 -0.04040 1.22069 D59 -0.85924 -0.00018 -0.01211 -0.02648 -0.03871 -0.89795 D60 -2.90403 -0.00045 -0.01361 -0.02491 -0.03864 -2.94267 D61 -0.82381 0.00003 -0.00589 -0.03022 -0.03614 -0.85995 D62 -2.94413 0.00024 -0.00963 -0.02483 -0.03446 -2.97859 D63 1.29426 -0.00003 -0.01113 -0.02326 -0.03438 1.25988 D64 1.10153 -0.00007 -0.01014 0.01270 0.00272 1.10425 D65 -3.03584 -0.00007 -0.00987 0.00904 -0.00085 -3.03669 D66 -0.97208 -0.00030 -0.00951 0.00545 -0.00414 -0.97622 D67 3.12808 0.00008 -0.00298 0.00426 0.00127 3.12935 D68 -1.07187 0.00028 0.00560 -0.00433 0.00139 -1.07048 D69 1.05766 -0.00032 -0.00256 0.00213 -0.00055 1.05711 D70 -2.06394 0.00033 -0.00387 0.00990 0.00606 -2.05788 D71 2.18734 0.00008 -0.00787 0.01180 0.00407 2.19141 D72 0.06373 0.00057 -0.00299 0.01853 0.01559 0.07932 D73 1.10287 -0.00049 0.00057 -0.01618 -0.01572 1.08715 D74 -0.92903 -0.00074 -0.00343 -0.01428 -0.01771 -0.94674 D75 -3.05264 -0.00025 0.00145 -0.00755 -0.00619 -3.05883 D76 -2.99768 -0.00087 -0.02311 0.03491 0.01200 -2.98568 D77 0.12647 -0.00102 -0.02579 0.00266 -0.02312 0.10335 D78 0.11862 -0.00003 -0.02732 0.06116 0.03384 0.15246 D79 -3.04042 -0.00018 -0.03000 0.02892 -0.00128 -3.04170 Item Value Threshold Converged? Maximum Force 0.005733 0.002500 NO RMS Force 0.000819 0.001667 YES Maximum Displacement 0.236956 0.010000 NO RMS Displacement 0.067239 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536512 0.000000 3 C 2.494630 1.539760 0.000000 4 C 2.871600 2.518871 1.537515 0.000000 5 C 2.384987 2.912551 2.512101 1.534097 0.000000 6 C 3.685391 4.306144 3.884667 2.546074 1.516605 7 C 3.727661 2.467535 3.260988 4.629546 5.341078 8 C 4.844840 3.823273 4.658129 6.085068 6.691739 9 N 2.467150 1.460047 2.518087 3.845820 4.262493 10 O 1.392412 2.384169 3.718207 4.130749 3.584623 11 O 3.787713 2.483166 1.417199 2.407030 3.753249 12 O 4.156160 3.766064 2.418552 1.415554 2.415817 13 O 1.413231 2.419003 2.842930 2.402399 1.434189 14 O 4.106800 5.109831 4.890875 3.762365 2.382608 15 O 4.260156 2.797885 3.273596 4.477167 5.462419 16 H 1.109422 2.177927 2.745531 3.241295 2.602337 17 H 2.133984 1.095906 2.159036 2.754823 3.278395 18 H 2.739257 2.165399 1.102530 2.141745 2.733156 19 H 3.241535 2.754636 2.158659 1.103907 2.150017 20 H 2.630362 3.285719 2.757149 2.163571 1.101682 21 H 3.924160 4.437286 4.206157 2.841616 2.137948 22 H 4.493139 4.883803 4.128151 2.678570 2.126938 23 H 5.610773 4.481904 5.020294 6.510139 7.256432 24 H 5.431119 4.422826 5.386064 6.716428 7.334866 25 H 4.733899 4.019242 4.971825 6.392056 6.773094 26 H 2.581555 2.138476 3.155856 4.447866 4.598405 27 H 1.913778 3.217524 4.392949 4.570161 3.711805 28 H 3.901285 2.419010 1.961739 2.971454 4.260383 29 H 4.582756 3.871881 2.403535 1.915388 3.220110 30 H 5.019511 5.982581 5.721962 4.472323 3.223267 6 7 8 9 10 6 C 0.000000 7 C 6.737506 0.000000 8 C 8.125379 1.518573 0.000000 9 N 5.710162 1.361528 2.451216 0.000000 10 O 4.654257 3.938398 4.797906 2.823771 0.000000 11 O 4.951029 3.155386 4.525602 3.007344 4.856309 12 O 2.963225 5.606659 7.024324 4.930922 5.479476 13 O 2.388716 4.841615 6.101828 3.701171 2.277252 14 O 1.422355 7.574734 8.854031 6.406936 4.880835 15 O 6.739736 1.234548 2.406813 2.270129 4.595372 16 H 3.952684 4.112753 5.066042 2.757798 2.070814 17 H 4.443399 2.623323 4.038710 2.070077 2.595376 18 H 4.156332 3.666452 4.862104 2.782450 4.032062 19 H 2.767641 4.721109 6.230865 4.125320 4.267867 20 H 2.135726 5.595534 6.829985 4.419477 3.893612 21 H 1.101356 6.799496 8.223448 5.885421 4.691391 22 H 1.098967 7.220275 8.642584 6.271819 5.592856 23 H 8.713149 2.147914 1.094840 3.152321 5.738308 24 H 8.701035 2.129699 1.094075 3.181967 5.180751 25 H 8.231120 2.195326 1.093326 2.571672 4.551762 26 H 6.067662 2.052912 2.579717 1.009915 2.760159 27 H 4.562666 4.901870 5.711554 3.748398 0.971803 28 H 5.447736 2.555491 3.958794 2.741975 4.741544 29 H 3.895639 5.326172 6.717011 4.861562 5.883116 30 H 1.948778 8.449708 9.758278 7.316566 5.725223 11 12 13 14 15 11 O 0.000000 12 O 2.793535 0.000000 13 O 4.150606 3.648486 0.000000 14 O 6.107056 4.174205 2.866429 0.000000 15 O 2.745710 5.355839 5.109912 7.756379 0.000000 16 H 4.085704 4.290865 2.053060 4.161024 4.807089 17 H 2.750947 4.069880 2.640798 5.363203 2.597214 18 H 2.037631 2.631039 3.224932 4.961018 3.926283 19 H 2.678141 2.079990 2.632653 4.100600 4.357260 20 H 4.044023 2.662041 2.087034 2.530334 5.878597 21 H 5.152416 3.440114 2.551751 2.096314 6.681065 22 H 4.997073 2.531818 3.320490 2.099338 7.119224 23 H 4.649807 7.274708 6.841409 9.499109 2.749955 24 H 5.197093 7.727474 6.625768 9.453991 2.680164 25 H 5.102219 7.374790 6.093703 8.798373 3.312250 26 H 3.811531 5.500719 3.964899 6.568234 3.161607 27 H 5.632384 5.872485 2.359588 4.515777 5.559050 28 H 0.983243 3.594274 4.374947 6.613563 1.879948 29 H 2.255295 0.974629 4.297283 5.132971 4.944898 30 H 6.865479 4.740762 3.718783 0.968731 8.563931 16 17 18 19 20 16 H 0.000000 17 H 3.060285 0.000000 18 H 2.524541 3.065256 0.000000 19 H 3.900540 2.532397 3.052296 0.000000 20 H 2.357851 3.933768 2.516514 3.062997 0.000000 21 H 4.455718 4.300664 4.720574 2.616101 3.038051 22 H 4.664865 5.054070 4.327592 2.968791 2.519225 23 H 5.727014 4.769062 5.118832 6.718038 7.322438 24 H 5.806428 4.390517 5.740713 6.702925 7.592539 25 H 4.794076 4.403954 5.009625 6.650906 6.792471 26 H 2.546259 2.894916 3.113858 4.868015 4.561640 27 H 2.353804 3.431135 4.618646 4.734805 3.957957 28 H 4.380120 2.384660 2.754091 2.940421 4.688897 29 H 4.739828 4.141066 2.665190 2.399295 3.449248 30 H 5.123646 6.145716 5.837987 4.687008 3.432295 21 22 23 24 25 21 H 0.000000 22 H 1.784695 0.000000 23 H 8.872025 9.122643 0.000000 24 H 8.674817 9.265615 1.762511 0.000000 25 H 8.406246 8.817004 1.785719 1.781196 0.000000 26 H 6.349601 6.681065 3.287849 3.398302 2.262506 27 H 4.620063 5.578898 6.653276 6.086923 5.378071 28 H 5.484363 5.612324 4.144226 4.481369 4.671903 29 H 4.265704 3.475543 6.846966 7.415993 7.175099 30 H 2.345712 2.345488 10.408038 10.326995 9.729801 26 27 28 29 30 26 H 0.000000 27 H 3.577016 0.000000 28 H 3.678398 5.599596 0.000000 29 H 5.512399 6.400177 3.091174 0.000000 30 H 7.511997 5.313677 7.368363 5.706841 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215127 -1.435461 -0.254108 2 6 0 -0.763458 -0.306049 0.103201 3 6 0 -0.168980 1.025624 -0.390868 4 6 0 1.247406 1.209033 0.178487 5 6 0 2.117096 0.002397 -0.197173 6 6 0 3.516883 0.073049 0.382218 7 6 0 -3.214697 -0.023247 0.116596 8 6 0 -4.548645 -0.560662 -0.371082 9 7 0 -2.098030 -0.592691 -0.414958 10 8 0 -0.268493 -2.632479 0.267496 11 8 0 -0.948198 2.164347 -0.067473 12 8 0 1.822866 2.396300 -0.334382 13 8 0 1.483052 -1.177912 0.314449 14 8 0 4.294537 -0.964839 -0.201847 15 8 0 -3.149729 0.880873 0.954722 16 1 0 0.332072 -1.495477 -1.355716 17 1 0 -0.837300 -0.276655 1.196221 18 1 0 -0.078781 0.991829 -1.489182 19 1 0 1.179483 1.252624 1.279440 20 1 0 2.199988 -0.057927 -1.294075 21 1 0 3.447523 -0.036318 1.475933 22 1 0 3.922268 1.069629 0.158118 23 1 0 -5.104127 0.239754 -0.870530 24 1 0 -5.132632 -0.864710 0.502711 25 1 0 -4.451477 -1.412800 -1.049153 26 1 0 -2.196382 -1.267277 -1.160068 27 1 0 0.440313 -3.289276 0.164471 28 1 0 -1.609362 1.902490 0.611541 29 1 0 1.109160 3.059028 -0.298081 30 1 0 5.188787 -0.904500 0.165734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0720586 0.3588848 0.2821814 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1134.5629177135 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.947318811 A.U. after 12 cycles Convg = 0.6173D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003056582 RMS 0.000708650 Step number 7 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.75D-01 RLast= 3.88D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00269 0.00384 0.00545 0.00659 0.01169 Eigenvalues --- 0.01310 0.01372 0.01396 0.01523 0.01826 Eigenvalues --- 0.02090 0.02295 0.02617 0.02879 0.03809 Eigenvalues --- 0.04263 0.04388 0.04709 0.05035 0.05235 Eigenvalues --- 0.05360 0.05416 0.05892 0.06068 0.06144 Eigenvalues --- 0.06473 0.06850 0.07341 0.07606 0.07940 Eigenvalues --- 0.08108 0.09205 0.11086 0.11188 0.12029 Eigenvalues --- 0.13642 0.14110 0.15858 0.15938 0.15999 Eigenvalues --- 0.16013 0.16017 0.16078 0.16132 0.16267 Eigenvalues --- 0.16573 0.17447 0.18533 0.19360 0.20006 Eigenvalues --- 0.22125 0.22284 0.24688 0.25595 0.26008 Eigenvalues --- 0.26958 0.27621 0.28391 0.29114 0.34111 Eigenvalues --- 0.34224 0.34234 0.34287 0.34346 0.34535 Eigenvalues --- 0.34545 0.34566 0.34626 0.34784 0.37365 Eigenvalues --- 0.38188 0.39549 0.41242 0.41316 0.41477 Eigenvalues --- 0.42251 0.46530 0.51233 0.51309 0.51416 Eigenvalues --- 0.51482 0.63182 0.66668 0.963561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.399 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.61612 0.74184 -0.54985 0.19190 Cosine: 0.920 > 0.710 Length: 0.930 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02803278 RMS(Int)= 0.00113980 Iteration 2 RMS(Cart)= 0.00111637 RMS(Int)= 0.00005845 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00005844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005844 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90359 -0.00019 -0.00107 0.00170 0.00058 2.90417 R2 2.63128 0.00060 -0.00009 0.00408 0.00400 2.63528 R3 2.67062 -0.00092 0.00109 -0.00301 -0.00192 2.66870 R4 2.09650 0.00027 -0.00010 -0.00049 -0.00059 2.09592 R5 2.90972 -0.00009 0.00430 -0.01260 -0.00831 2.90142 R6 2.75909 -0.00166 -0.00055 0.00003 -0.00052 2.75857 R7 2.07096 0.00027 -0.00015 0.00111 0.00096 2.07192 R8 2.90548 -0.00015 -0.00074 0.00165 0.00091 2.90639 R9 2.67812 -0.00028 0.00025 -0.00195 -0.00170 2.67642 R10 2.08348 -0.00058 -0.00069 0.00152 0.00083 2.08431 R11 2.89902 -0.00066 0.00077 -0.00169 -0.00087 2.89815 R12 2.67501 0.00007 0.00034 -0.00013 0.00021 2.67522 R13 2.08608 0.00003 0.00003 -0.00063 -0.00060 2.08548 R14 2.86597 0.00014 0.00061 -0.00205 -0.00144 2.86452 R15 2.71022 -0.00045 -0.00074 0.00512 0.00439 2.71461 R16 2.08188 0.00013 0.00006 -0.00060 -0.00053 2.08134 R17 2.68786 -0.00017 0.00039 -0.00015 0.00024 2.68810 R18 2.08126 0.00004 -0.00010 -0.00012 -0.00022 2.08104 R19 2.07675 -0.00011 -0.00011 0.00008 -0.00003 2.07672 R20 2.86969 -0.00119 -0.00043 -0.00464 -0.00507 2.86462 R21 2.57292 -0.00131 0.00159 -0.00941 -0.00782 2.56509 R22 2.33296 -0.00008 -0.00045 0.00355 0.00310 2.33606 R23 2.06895 -0.00029 0.00005 -0.00104 -0.00099 2.06796 R24 2.06750 -0.00002 0.00005 -0.00002 0.00003 2.06754 R25 2.06609 0.00036 -0.00001 0.00081 0.00080 2.06689 R26 1.90846 0.00007 -0.00030 -0.00170 -0.00200 1.90646 R27 1.83644 0.00009 0.00002 0.00037 0.00039 1.83683 R28 1.85806 -0.00224 -0.00104 0.00353 0.00249 1.86055 R29 1.84178 -0.00036 -0.00008 0.00004 -0.00004 1.84174 R30 1.83064 0.00001 0.00009 0.00016 0.00025 1.83089 A1 1.90031 -0.00022 0.00044 -0.00210 -0.00164 1.89867 A2 1.92185 0.00026 -0.00197 0.00478 0.00280 1.92466 A3 1.91538 -0.00017 0.00170 -0.00538 -0.00370 1.91168 A4 1.89397 -0.00013 -0.00037 0.00068 0.00029 1.89426 A5 1.94129 -0.00007 0.00011 -0.00341 -0.00332 1.93797 A6 1.89100 0.00035 -0.00001 0.00564 0.00567 1.89667 A7 1.89147 -0.00031 -0.00332 -0.00290 -0.00620 1.88526 A8 1.93405 0.00078 0.00186 -0.00632 -0.00442 1.92963 A9 1.86979 -0.00014 -0.00422 0.00903 0.00488 1.87467 A10 1.99196 -0.00050 0.00390 -0.00701 -0.00331 1.98865 A11 1.89953 0.00080 0.00146 0.00385 0.00527 1.90480 A12 1.87301 -0.00060 0.00002 0.00470 0.00460 1.87761 A13 1.91773 -0.00068 -0.00012 -0.00762 -0.00767 1.91006 A14 1.99261 0.00048 0.00336 0.00262 0.00599 1.99860 A15 1.90151 0.00054 0.00179 -0.00938 -0.00759 1.89392 A16 1.90304 0.00097 0.00374 -0.00512 -0.00136 1.90167 A17 1.87254 0.00002 -0.00275 0.00390 0.00110 1.87364 A18 1.87227 -0.00136 -0.00670 0.01629 0.00961 1.88189 A19 1.91531 0.00051 -0.00115 0.00243 0.00134 1.91665 A20 1.91812 -0.00007 0.00052 -0.00161 -0.00113 1.91699 A21 1.89373 -0.00040 0.00065 -0.00428 -0.00363 1.89010 A22 1.91826 -0.00050 -0.00137 0.00436 0.00297 1.92123 A23 1.88616 0.00038 0.00124 0.00003 0.00128 1.88743 A24 1.93182 0.00010 0.00011 -0.00097 -0.00086 1.93097 A25 1.97474 0.00004 -0.00004 -0.00081 -0.00089 1.97385 A26 1.88529 -0.00011 0.00213 -0.00139 0.00079 1.88607 A27 1.90661 -0.00003 -0.00150 0.00521 0.00375 1.91036 A28 1.88609 0.00015 0.00014 -0.00020 -0.00009 1.88600 A29 1.88965 0.00007 -0.00072 0.00104 0.00033 1.88998 A30 1.92132 -0.00013 -0.00001 -0.00410 -0.00412 1.91720 A31 1.88994 0.00010 0.00042 0.00026 0.00068 1.89062 A32 1.89297 0.00033 -0.00023 0.00292 0.00270 1.89567 A33 1.88053 0.00012 0.00027 -0.00005 0.00022 1.88075 A34 1.94954 -0.00019 -0.00035 -0.00137 -0.00172 1.94782 A35 1.95659 -0.00030 -0.00013 -0.00187 -0.00200 1.95459 A36 1.89208 -0.00003 0.00001 0.00033 0.00035 1.89243 A37 2.03427 -0.00105 -0.00220 0.00838 0.00624 2.04051 A38 2.12166 -0.00086 -0.00182 -0.00233 -0.00409 2.11757 A39 2.12726 0.00191 0.00377 -0.00598 -0.00215 2.12510 A40 1.91076 -0.00082 -0.00225 0.00486 0.00261 1.91337 A41 1.88677 0.00040 0.00310 -0.00669 -0.00359 1.88318 A42 1.97896 0.00060 -0.00058 0.00291 0.00235 1.98131 A43 1.87202 0.00025 0.00024 0.00125 0.00149 1.87351 A44 1.90919 -0.00011 -0.00057 -0.00006 -0.00061 1.90858 A45 1.90304 -0.00033 0.00011 -0.00245 -0.00233 1.90070 A46 2.12823 -0.00144 0.00350 -0.00066 0.00254 2.13077 A47 2.07372 0.00022 -0.00068 -0.00659 -0.00755 2.06617 A48 2.08006 0.00117 -0.00265 0.00499 0.00203 2.08210 A49 1.86290 -0.00032 0.00111 -0.00636 -0.00525 1.85765 A50 1.88949 0.00118 -0.00346 0.01226 0.00879 1.89828 A51 1.83292 -0.00033 -0.00040 0.00068 0.00028 1.83320 A52 1.98570 -0.00004 0.00154 0.00069 0.00231 1.98801 A53 1.87909 -0.00017 0.00000 -0.00242 -0.00242 1.87668 D1 3.07207 0.00059 0.00448 0.01042 0.01484 3.08692 D2 -1.01284 0.00027 0.00818 -0.00488 0.00333 -1.00951 D3 1.02513 -0.00012 0.00665 0.00259 0.00929 1.03442 D4 0.99757 0.00073 0.00583 0.00804 0.01382 1.01140 D5 -3.08734 0.00040 0.00953 -0.00726 0.00231 -3.08503 D6 -1.04937 0.00002 0.00800 0.00021 0.00827 -1.04110 D7 -1.08254 0.00025 0.00597 0.00150 0.00742 -1.07512 D8 1.11573 -0.00008 0.00967 -0.01380 -0.00409 1.11164 D9 -3.12949 -0.00046 0.00814 -0.00633 0.00187 -3.12762 D10 -2.96983 -0.00018 -0.00900 0.02340 0.01441 -2.95541 D11 -0.87795 -0.00007 -0.01133 0.02834 0.01701 -0.86094 D12 1.20058 0.00023 -0.01150 0.03365 0.02216 1.22274 D13 -1.11400 -0.00019 -0.00161 0.01016 0.00861 -1.10539 D14 3.09081 0.00001 -0.00077 0.00950 0.00877 3.09958 D15 0.98093 -0.00003 -0.00068 0.00991 0.00927 0.99020 D16 -0.94870 -0.00029 -0.00719 -0.01437 -0.02156 -0.97026 D17 -3.09277 -0.00138 -0.01446 -0.00369 -0.01818 -3.11095 D18 1.09813 -0.00034 -0.00947 -0.01950 -0.02892 1.06920 D19 -3.11272 -0.00071 -0.00988 0.00100 -0.00887 -3.12159 D20 1.02639 -0.00180 -0.01715 0.01167 -0.00549 1.02090 D21 -1.06590 -0.00076 -0.01216 -0.00413 -0.01623 -1.08213 D22 1.07908 -0.00019 -0.01317 -0.00317 -0.01634 1.06274 D23 -1.06500 -0.00128 -0.02043 0.00750 -0.01295 -1.07795 D24 3.12590 -0.00024 -0.01545 -0.00830 -0.02369 3.10221 D25 2.74803 -0.00106 -0.03018 0.05382 0.02370 2.77173 D26 -0.34119 0.00006 -0.03447 0.10440 0.06986 -0.27133 D27 -1.39419 -0.00123 -0.03011 0.03990 0.00975 -1.38444 D28 1.79978 -0.00011 -0.03441 0.09048 0.05590 1.85569 D29 0.71204 -0.00096 -0.02627 0.04368 0.01757 0.72962 D30 -2.37717 0.00016 -0.03056 0.09426 0.06373 -2.31344 D31 0.97375 0.00035 0.00094 0.01644 0.01740 0.99116 D32 3.08514 0.00001 -0.00115 0.02237 0.02121 3.10635 D33 -1.08357 -0.00017 -0.00029 0.01753 0.01722 -1.06635 D34 -3.11341 0.00116 0.00780 0.01097 0.01879 -3.09462 D35 -1.00202 0.00082 0.00571 0.01690 0.02260 -0.97942 D36 1.11245 0.00064 0.00657 0.01205 0.01861 1.13106 D37 -1.09106 0.00007 0.00035 0.02958 0.02999 -1.06107 D38 1.02033 -0.00027 -0.00174 0.03551 0.03380 1.05413 D39 3.13480 -0.00045 -0.00088 0.03067 0.02981 -3.11858 D40 0.24842 -0.00184 0.02926 -0.16290 -0.13374 0.11468 D41 -1.90363 -0.00203 0.02399 -0.15091 -0.12692 -2.03055 D42 2.35704 -0.00183 0.02879 -0.16157 -0.13268 2.22436 D43 -3.09479 -0.00013 0.00326 0.00043 0.00372 -3.09108 D44 -1.00769 0.00001 0.00483 -0.00126 0.00359 -1.00410 D45 1.08209 -0.00022 0.00524 -0.00402 0.00125 1.08333 D46 1.07709 -0.00005 0.00427 -0.00189 0.00237 1.07946 D47 -3.11899 0.00009 0.00584 -0.00358 0.00224 -3.11675 D48 -1.02922 -0.00014 0.00625 -0.00635 -0.00010 -1.02932 D49 -1.03276 -0.00010 0.00418 -0.00333 0.00085 -1.03192 D50 1.05434 0.00004 0.00575 -0.00502 0.00072 1.05506 D51 -3.13907 -0.00019 0.00616 -0.00779 -0.00162 -3.14069 D52 0.74450 0.00022 0.00035 0.03775 0.03809 0.78259 D53 2.85411 0.00049 -0.00162 0.04252 0.04092 2.89503 D54 -1.34694 0.00070 -0.00085 0.04472 0.04386 -1.30308 D55 -2.97585 0.00006 0.00035 -0.02092 -0.02056 -2.99641 D56 1.18869 0.00003 0.00065 -0.02114 -0.02048 1.16822 D57 -0.85602 -0.00017 0.00059 -0.02305 -0.02244 -0.87846 D58 1.22069 0.00007 -0.00237 -0.01855 -0.02093 1.19975 D59 -0.89795 0.00004 -0.00207 -0.01877 -0.02085 -0.91880 D60 -2.94267 -0.00016 -0.00213 -0.02068 -0.02282 -2.96548 D61 -0.85995 0.00010 -0.00204 -0.01412 -0.01616 -0.87611 D62 -2.97859 0.00007 -0.00173 -0.01435 -0.01608 -2.99467 D63 1.25988 -0.00014 -0.00179 -0.01626 -0.01804 1.24184 D64 1.10425 -0.00049 -0.00394 -0.01528 -0.01914 1.08511 D65 -3.03669 -0.00041 -0.00263 -0.01720 -0.01980 -3.05649 D66 -0.97622 -0.00031 -0.00342 -0.01839 -0.02178 -0.99800 D67 3.12935 -0.00012 0.00016 -0.00169 -0.00152 3.12783 D68 -1.07048 0.00024 -0.00006 0.00125 0.00120 -1.06928 D69 1.05711 -0.00016 -0.00036 -0.00066 -0.00103 1.05608 D70 -2.05788 -0.00041 -0.00808 0.00459 -0.00346 -2.06135 D71 2.19141 -0.00049 -0.00885 0.00420 -0.00464 2.18677 D72 0.07932 -0.00073 -0.01083 0.01013 -0.00068 0.07864 D73 1.08715 0.00056 0.01038 -0.01780 -0.00743 1.07973 D74 -0.94674 0.00047 0.00961 -0.01819 -0.00860 -0.95535 D75 -3.05883 0.00023 0.00764 -0.01227 -0.00465 -3.06348 D76 -2.98568 -0.00093 -0.01072 -0.00279 -0.01340 -2.99908 D77 0.10335 -0.00208 -0.00630 -0.05389 -0.06024 0.04311 D78 0.15246 -0.00190 -0.02917 0.01969 -0.00943 0.14303 D79 -3.04170 -0.00306 -0.02475 -0.03140 -0.05627 -3.09796 Item Value Threshold Converged? Maximum Force 0.003057 0.002500 NO RMS Force 0.000709 0.001667 YES Maximum Displacement 0.216501 0.010000 NO RMS Displacement 0.028166 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536821 0.000000 3 C 2.485728 1.535365 0.000000 4 C 2.864797 2.508876 1.537994 0.000000 5 C 2.387888 2.913523 2.513300 1.533637 0.000000 6 C 3.687218 4.300676 3.884333 2.544303 1.515841 7 C 3.725604 2.465444 3.248872 4.614695 5.337948 8 C 4.846112 3.822675 4.642534 6.068764 6.690049 9 N 2.463421 1.459773 2.511434 3.836669 4.263966 10 O 1.394528 2.384714 3.712137 4.126660 3.589498 11 O 3.783193 2.483455 1.416300 2.405545 3.751977 12 O 4.153157 3.757766 2.418085 1.415668 2.418029 13 O 1.412218 2.420806 2.844163 2.404551 1.436509 14 O 4.107314 5.106263 4.893130 3.763076 2.382662 15 O 4.260256 2.794382 3.260425 4.458015 5.455856 16 H 1.109111 2.175237 2.729297 3.237457 2.614291 17 H 2.138298 1.096414 2.159445 2.739819 3.273409 18 H 2.708120 2.156233 1.102968 2.143313 2.721168 19 H 3.229211 2.732306 2.156136 1.103591 2.150338 20 H 2.639615 3.297771 2.762222 2.165720 1.101399 21 H 3.929366 4.426579 4.200578 2.832145 2.139191 22 H 4.495659 4.883480 4.134336 2.686204 2.126423 23 H 5.607443 4.479441 5.001296 6.489846 7.249312 24 H 5.434713 4.419886 5.369763 6.697982 7.333055 25 H 4.741005 4.025660 4.963101 6.384790 6.780640 26 H 2.557952 2.132806 3.165901 4.449314 4.602587 27 H 1.912215 3.215110 4.382848 4.560514 3.709490 28 H 3.908130 2.418651 1.967825 3.028686 4.308894 29 H 4.587166 3.869953 2.417742 1.915665 3.226194 30 H 5.020338 5.976466 5.722455 4.470883 3.222199 6 7 8 9 10 6 C 0.000000 7 C 6.728521 0.000000 8 C 8.118894 1.515890 0.000000 9 N 5.706254 1.357390 2.450130 0.000000 10 O 4.657767 3.940173 4.804329 2.816547 0.000000 11 O 4.947947 3.145161 4.506213 3.002771 4.857382 12 O 2.965933 5.587427 7.002775 4.924127 5.478351 13 O 2.389865 4.842889 6.104601 3.699205 2.278376 14 O 1.422481 7.569338 8.853610 6.406685 4.878104 15 O 6.725560 1.236189 2.403067 2.266518 4.604007 16 H 3.969359 4.098618 5.054497 2.748107 2.070092 17 H 4.427371 2.633001 4.048871 2.073605 2.603912 18 H 4.148542 3.657297 4.848383 2.775624 4.002917 19 H 2.766432 4.695886 6.203880 4.102675 4.257437 20 H 2.135092 5.601921 6.838592 4.434040 3.903460 21 H 1.101240 6.784862 8.211918 5.875218 4.701268 22 H 1.098951 7.215484 8.638021 6.272727 5.597597 23 H 8.701399 2.147075 1.094317 3.153148 5.740984 24 H 8.693135 2.124712 1.094093 3.176308 5.191652 25 H 8.235468 2.194898 1.093751 2.576612 4.559810 26 H 6.064632 2.049497 2.581109 1.008857 2.705246 27 H 4.560119 4.904575 5.722258 3.743386 0.972011 28 H 5.512213 2.467306 3.848014 2.676072 4.752015 29 H 3.891735 5.312428 6.701950 4.865359 5.886090 30 H 1.947355 8.441298 9.755166 7.313854 5.723788 11 12 13 14 15 11 O 0.000000 12 O 2.778762 0.000000 13 O 4.157592 3.652437 0.000000 14 O 6.106542 4.187185 2.855121 0.000000 15 O 2.734702 5.325976 5.114631 7.745527 0.000000 16 H 4.066827 4.293139 2.056052 4.184924 4.794211 17 H 2.762732 4.052753 2.644124 5.346038 2.607026 18 H 2.044204 2.646966 3.202289 4.955045 3.920016 19 H 2.682159 2.079243 2.635755 4.096170 4.329679 20 H 4.041441 2.668026 2.085900 2.537537 5.879206 21 H 5.144954 3.428880 2.563822 2.095139 6.660575 22 H 4.999718 2.542618 3.323914 2.098054 7.109297 23 H 4.624446 7.247508 6.839669 9.494873 2.744587 24 H 5.178405 7.701839 6.630982 9.451351 2.674702 25 H 5.088432 7.365814 6.101153 8.809393 3.311650 26 H 3.827090 5.517713 3.944333 6.567148 3.159944 27 H 5.628970 5.867171 2.350026 4.505828 5.566297 28 H 0.984562 3.631049 4.428296 6.667310 1.814344 29 H 2.247573 0.974606 4.303481 5.144259 4.912232 30 H 6.862683 4.750363 3.710217 0.968864 8.548969 16 17 18 19 20 16 H 0.000000 17 H 3.061432 0.000000 18 H 2.481440 3.061371 0.000000 19 H 3.892169 2.501568 3.051364 0.000000 20 H 2.378451 3.938993 2.507662 3.064735 0.000000 21 H 4.474349 4.278094 4.708726 2.605331 3.039611 22 H 4.677477 5.045259 4.328828 2.983241 2.511384 23 H 5.709203 4.777643 5.105261 6.688815 7.324685 24 H 5.798371 4.397921 5.726357 6.672605 7.601285 25 H 4.790126 4.418701 4.999181 6.631837 6.811620 26 H 2.533343 2.879251 3.132328 4.847040 4.588913 27 H 2.357500 3.432837 4.584219 4.719650 3.960514 28 H 4.349795 2.439257 2.729357 3.031682 4.713662 29 H 4.754055 4.121763 2.716667 2.381443 3.470573 30 H 5.147971 6.124656 5.832227 4.681006 3.436826 21 22 23 24 25 21 H 0.000000 22 H 1.784813 0.000000 23 H 8.854649 9.112356 0.000000 24 H 8.661674 9.259761 1.763068 0.000000 25 H 8.406168 8.822678 1.785251 1.780074 0.000000 26 H 6.334308 6.688780 3.306704 3.382856 2.266926 27 H 4.626872 5.575869 6.659412 6.102978 5.392565 28 H 5.560516 5.684875 4.012204 4.388534 4.566239 29 H 4.238679 3.479476 6.828760 7.391387 7.175930 30 H 2.342085 2.341743 10.400825 10.321162 9.739076 26 27 28 29 30 26 H 0.000000 27 H 3.530715 0.000000 28 H 3.617481 5.612714 0.000000 29 H 5.548472 6.399296 3.120458 0.000000 30 H 7.508318 5.306332 7.427971 5.710922 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219809 -1.435060 -0.262835 2 6 0 -0.758823 -0.310740 0.111332 3 6 0 -0.175682 1.015307 -0.397481 4 6 0 1.238404 1.206268 0.176382 5 6 0 2.119749 0.010200 -0.204010 6 6 0 3.514568 0.088536 0.384305 7 6 0 -3.207936 -0.027747 0.124673 8 6 0 -4.544637 -0.554363 -0.358883 9 7 0 -2.095312 -0.604051 -0.397295 10 8 0 -0.259415 -2.638179 0.254426 11 8 0 -0.955362 2.156789 -0.089223 12 8 0 1.802340 2.404276 -0.324484 13 8 0 1.492336 -1.181904 0.294790 14 8 0 4.298149 -0.954775 -0.182224 15 8 0 -3.139193 0.884894 0.955650 16 1 0 0.319734 -1.487741 -1.366179 17 1 0 -0.820325 -0.279995 1.205588 18 1 0 -0.080370 0.957850 -1.494820 19 1 0 1.163770 1.241888 1.276870 20 1 0 2.209682 -0.045247 -1.300329 21 1 0 3.440410 -0.008676 1.478737 22 1 0 3.921619 1.082206 0.150591 23 1 0 -5.095919 0.247095 -0.860168 24 1 0 -5.126596 -0.851030 0.518814 25 1 0 -4.458175 -1.411387 -1.032919 26 1 0 -2.194121 -1.319996 -1.101179 27 1 0 0.457167 -3.286763 0.151200 28 1 0 -1.695398 1.884986 0.500549 29 1 0 1.092820 3.068247 -0.249778 30 1 0 5.189321 -0.886296 0.191702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0731060 0.3597370 0.2825357 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1135.4140015064 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.948089793 A.U. after 12 cycles Convg = 0.4728D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002840365 RMS 0.000577606 Step number 8 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 3.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00224 0.00298 0.00538 0.00708 0.01069 Eigenvalues --- 0.01312 0.01369 0.01396 0.01520 0.01810 Eigenvalues --- 0.02033 0.02474 0.02622 0.02887 0.03845 Eigenvalues --- 0.04291 0.04439 0.04799 0.05031 0.05244 Eigenvalues --- 0.05355 0.05404 0.05929 0.06064 0.06139 Eigenvalues --- 0.06477 0.06893 0.07427 0.07532 0.07958 Eigenvalues --- 0.08127 0.09200 0.11072 0.11194 0.12027 Eigenvalues --- 0.13647 0.14118 0.15808 0.15949 0.16001 Eigenvalues --- 0.16008 0.16018 0.16083 0.16209 0.16258 Eigenvalues --- 0.16587 0.17931 0.18554 0.19324 0.20014 Eigenvalues --- 0.22141 0.22382 0.24905 0.25597 0.26064 Eigenvalues --- 0.27058 0.27611 0.28393 0.31709 0.34124 Eigenvalues --- 0.34229 0.34238 0.34326 0.34444 0.34536 Eigenvalues --- 0.34553 0.34581 0.34623 0.34792 0.37510 Eigenvalues --- 0.38178 0.39917 0.41245 0.41352 0.41719 Eigenvalues --- 0.42249 0.47665 0.51241 0.51310 0.51417 Eigenvalues --- 0.51940 0.63575 0.69323 0.963601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.460 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.11081 -0.05443 0.28970 -0.53365 0.18757 Cosine: 0.706 > 0.670 Length: 0.893 GDIIS step was calculated using 5 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03101788 RMS(Int)= 0.00069712 Iteration 2 RMS(Cart)= 0.00092646 RMS(Int)= 0.00015792 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00015791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015791 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90417 -0.00035 0.00102 -0.00010 0.00091 2.90508 R2 2.63528 0.00008 0.00286 0.00081 0.00366 2.63894 R3 2.66870 -0.00094 -0.00060 -0.00442 -0.00503 2.66368 R4 2.09592 0.00040 -0.00116 0.00136 0.00020 2.09611 R5 2.90142 0.00175 0.00345 -0.00196 0.00151 2.90293 R6 2.75857 0.00134 0.00177 0.00092 0.00269 2.76126 R7 2.07192 -0.00011 0.00029 0.00003 0.00032 2.07224 R8 2.90639 -0.00089 0.00275 -0.00181 0.00095 2.90734 R9 2.67642 -0.00098 -0.00147 -0.00221 -0.00368 2.67274 R10 2.08431 -0.00017 0.00087 -0.00010 0.00077 2.08508 R11 2.89815 -0.00069 0.00001 -0.00321 -0.00320 2.89496 R12 2.67522 -0.00020 0.00030 -0.00072 -0.00042 2.67480 R13 2.08548 0.00017 -0.00073 0.00042 -0.00031 2.08518 R14 2.86452 0.00034 -0.00026 0.00074 0.00048 2.86501 R15 2.71461 -0.00079 0.00165 -0.00109 0.00054 2.71515 R16 2.08134 0.00019 -0.00070 0.00052 -0.00018 2.08116 R17 2.68810 -0.00000 0.00089 -0.00077 0.00011 2.68821 R18 2.08104 0.00011 -0.00045 0.00038 -0.00007 2.08097 R19 2.07672 -0.00010 -0.00007 -0.00031 -0.00038 2.07633 R20 2.86462 -0.00014 -0.00377 -0.00127 -0.00503 2.85958 R21 2.56509 0.00062 -0.00410 -0.00269 -0.00679 2.55831 R22 2.33606 0.00004 0.00263 0.00015 0.00278 2.33884 R23 2.06796 -0.00010 -0.00033 -0.00059 -0.00092 2.06704 R24 2.06754 0.00010 0.00014 0.00006 0.00020 2.06774 R25 2.06689 0.00016 -0.00005 0.00084 0.00080 2.06769 R26 1.90646 0.00120 -0.00259 0.00176 -0.00084 1.90563 R27 1.83683 0.00005 0.00039 0.00018 0.00058 1.83741 R28 1.86055 -0.00158 0.00358 -0.00324 0.00034 1.86090 R29 1.84174 -0.00044 0.00043 -0.00094 -0.00051 1.84123 R30 1.83089 -0.00011 0.00042 -0.00022 0.00020 1.83109 A1 1.89867 -0.00004 -0.00094 0.00049 -0.00050 1.89817 A2 1.92466 0.00029 0.00357 0.00437 0.00799 1.93264 A3 1.91168 0.00003 -0.00038 -0.00317 -0.00360 1.90808 A4 1.89426 -0.00022 -0.00120 0.00158 0.00034 1.89460 A5 1.93797 -0.00003 -0.00277 -0.00261 -0.00540 1.93256 A6 1.89667 -0.00003 0.00182 -0.00055 0.00128 1.89795 A7 1.88526 -0.00072 -0.00078 -0.00099 -0.00181 1.88345 A8 1.92963 -0.00052 -0.01119 -0.00487 -0.01604 1.91359 A9 1.87467 0.00005 -0.00005 0.00442 0.00451 1.87919 A10 1.98865 0.00115 0.00250 -0.00093 0.00115 1.98980 A11 1.90480 0.00018 0.00270 0.00249 0.00504 1.90985 A12 1.87761 -0.00017 0.00723 0.00034 0.00751 1.88512 A13 1.91006 -0.00012 0.00219 0.00045 0.00275 1.91280 A14 1.99860 0.00119 0.00361 0.00221 0.00572 2.00432 A15 1.89392 0.00006 -0.00527 0.00234 -0.00298 1.89094 A16 1.90167 -0.00082 -0.00851 -0.00874 -0.01725 1.88442 A17 1.87364 0.00007 0.00008 0.00441 0.00457 1.87821 A18 1.88189 -0.00043 0.00769 -0.00037 0.00741 1.88929 A19 1.91665 0.00015 0.00468 0.00472 0.00947 1.92612 A20 1.91699 0.00045 -0.00157 0.00090 -0.00077 1.91622 A21 1.89010 -0.00035 -0.00113 -0.00479 -0.00592 1.88417 A22 1.92123 -0.00087 0.00118 -0.00478 -0.00363 1.91760 A23 1.88743 0.00042 -0.00088 0.00248 0.00163 1.88906 A24 1.93097 0.00021 -0.00220 0.00155 -0.00066 1.93031 A25 1.97385 -0.00002 -0.00050 -0.00068 -0.00120 1.97265 A26 1.88607 0.00015 0.00097 -0.00162 -0.00061 1.88547 A27 1.91036 -0.00022 0.00250 0.00018 0.00270 1.91306 A28 1.88600 -0.00010 -0.00053 0.00058 0.00002 1.88602 A29 1.88998 0.00019 -0.00103 0.00294 0.00191 1.89189 A30 1.91720 -0.00000 -0.00153 -0.00148 -0.00300 1.91420 A31 1.89062 0.00002 0.00140 -0.00025 0.00115 1.89177 A32 1.89567 0.00018 0.00019 0.00387 0.00406 1.89973 A33 1.88075 -0.00009 0.00038 -0.00076 -0.00038 1.88037 A34 1.94782 0.00001 -0.00164 0.00069 -0.00096 1.94686 A35 1.95459 -0.00008 -0.00020 -0.00340 -0.00361 1.95098 A36 1.89243 -0.00003 -0.00005 0.00003 -0.00002 1.89241 A37 2.04051 -0.00210 0.00452 -0.00556 -0.00100 2.03951 A38 2.11757 -0.00074 -0.00530 -0.00041 -0.00567 2.11190 A39 2.12510 0.00284 0.00066 0.00596 0.00666 2.13176 A40 1.91337 -0.00134 0.00302 -0.00836 -0.00533 1.90804 A41 1.88318 0.00104 -0.00096 0.00452 0.00355 1.88673 A42 1.98131 0.00038 -0.00135 0.00460 0.00324 1.98455 A43 1.87351 0.00010 0.00055 0.00113 0.00168 1.87519 A44 1.90858 0.00010 0.00029 -0.00243 -0.00213 1.90645 A45 1.90070 -0.00027 -0.00149 0.00056 -0.00095 1.89975 A46 2.13077 0.00168 0.01246 -0.00199 0.00943 2.14019 A47 2.06617 -0.00089 -0.00771 -0.00376 -0.01249 2.05368 A48 2.08210 -0.00088 -0.00537 0.00060 -0.00585 2.07624 A49 1.85765 0.00052 -0.00218 0.00084 -0.00134 1.85631 A50 1.89828 -0.00052 -0.00155 0.00391 0.00237 1.90065 A51 1.83320 -0.00076 -0.00009 -0.00422 -0.00432 1.82888 A52 1.98801 0.00025 0.00053 -0.00472 -0.00409 1.98392 A53 1.87668 0.00020 -0.00162 0.00051 -0.00111 1.87557 D1 3.08692 -0.00014 -0.00151 0.00469 0.00309 3.09001 D2 -1.00951 0.00046 -0.00684 -0.00039 -0.00715 -1.01666 D3 1.03442 0.00000 -0.00425 -0.00006 -0.00429 1.03013 D4 1.01140 -0.00001 -0.00158 -0.00013 -0.00178 1.00961 D5 -3.08503 0.00059 -0.00692 -0.00521 -0.01202 -3.09705 D6 -1.04110 0.00012 -0.00432 -0.00488 -0.00917 -1.05027 D7 -1.07512 -0.00018 -0.00579 -0.00016 -0.00603 -1.08115 D8 1.11164 0.00042 -0.01113 -0.00524 -0.01627 1.09537 D9 -3.12762 -0.00005 -0.00853 -0.00492 -0.01342 -3.14103 D10 -2.95541 -0.00014 0.00260 0.00188 0.00448 -2.95093 D11 -0.86094 0.00006 0.00566 0.00837 0.01404 -0.84690 D12 1.22274 -0.00013 0.00548 0.00712 0.01259 1.23533 D13 -1.10539 -0.00026 -0.00052 -0.00500 -0.00555 -1.11094 D14 3.09958 -0.00025 -0.00074 -0.00914 -0.00989 3.08969 D15 0.99020 -0.00007 0.00224 -0.00659 -0.00431 0.98589 D16 -0.97026 0.00004 0.00797 0.00953 0.01741 -0.95286 D17 -3.11095 0.00036 0.01486 0.01906 0.03382 -3.07713 D18 1.06920 0.00009 0.00635 0.01638 0.02271 1.09192 D19 -3.12159 0.00047 0.02136 0.01716 0.03855 -3.08304 D20 1.02090 0.00079 0.02825 0.02669 0.05497 1.07588 D21 -1.08213 0.00052 0.01974 0.02401 0.04386 -1.03827 D22 1.06274 -0.00020 0.00893 0.01556 0.02448 1.08723 D23 -1.07795 0.00012 0.01583 0.02509 0.04090 -1.03705 D24 3.10221 -0.00015 0.00732 0.02241 0.02979 3.13200 D25 2.77173 -0.00048 0.00065 0.01893 0.01959 2.79132 D26 -0.27133 0.00067 0.01646 0.07985 0.09607 -0.17526 D27 -1.38444 -0.00099 -0.00730 0.01329 0.00608 -1.37835 D28 1.85569 0.00015 0.00851 0.07422 0.08257 1.93825 D29 0.72962 -0.00015 0.00228 0.01609 0.01864 0.74826 D30 -2.31344 0.00100 0.01809 0.07702 0.09513 -2.21832 D31 0.99116 0.00009 -0.00846 -0.00531 -0.01377 0.97738 D32 3.10635 -0.00060 -0.00502 -0.00764 -0.01270 3.09365 D33 -1.06635 -0.00029 -0.00942 -0.00817 -0.01761 -1.08396 D34 -3.09462 0.00095 -0.00831 -0.00820 -0.01647 -3.11109 D35 -0.97942 0.00025 -0.00487 -0.01054 -0.01540 -0.99482 D36 1.13106 0.00057 -0.00926 -0.01106 -0.02030 1.11076 D37 -1.06107 0.00005 -0.00352 -0.01080 -0.01429 -1.07536 D38 1.05413 -0.00064 -0.00008 -0.01314 -0.01322 1.04091 D39 -3.11858 -0.00033 -0.00447 -0.01367 -0.01812 -3.13670 D40 0.11468 -0.00035 -0.02786 -0.06372 -0.09168 0.02300 D41 -2.03055 -0.00040 -0.02678 -0.05917 -0.08608 -2.11663 D42 2.22436 0.00018 -0.02697 -0.05957 -0.08632 2.13804 D43 -3.09108 0.00007 0.00805 0.00007 0.00813 -3.08294 D44 -1.00410 0.00003 0.00773 -0.00072 0.00701 -0.99709 D45 1.08333 -0.00001 0.00792 -0.00335 0.00458 1.08792 D46 1.07946 -0.00003 0.00638 -0.00102 0.00533 1.08479 D47 -3.11675 -0.00007 0.00605 -0.00181 0.00421 -3.11254 D48 -1.02932 -0.00011 0.00625 -0.00444 0.00178 -1.02753 D49 -1.03192 -0.00002 0.00890 -0.00159 0.00731 -1.02460 D50 1.05506 -0.00006 0.00857 -0.00238 0.00618 1.06125 D51 -3.14069 -0.00010 0.00877 -0.00501 0.00376 -3.13693 D52 0.78259 0.00008 0.00934 0.01575 0.02509 0.80768 D53 2.89503 -0.00000 0.01488 0.01913 0.03403 2.92907 D54 -1.30308 0.00009 0.01319 0.02014 0.03332 -1.26976 D55 -2.99641 0.00023 -0.02154 0.02084 -0.00068 -2.99710 D56 1.16822 0.00010 -0.02050 0.01786 -0.00263 1.16559 D57 -0.87846 0.00009 -0.02076 0.01617 -0.00458 -0.88304 D58 1.19975 0.00013 -0.02208 0.02289 0.00080 1.20055 D59 -0.91880 -0.00000 -0.02104 0.01991 -0.00115 -0.91995 D60 -2.96548 -0.00001 -0.02130 0.01822 -0.00309 -2.96858 D61 -0.87611 0.00008 -0.01939 0.02270 0.00330 -0.87281 D62 -2.99467 -0.00005 -0.01835 0.01971 0.00135 -2.99331 D63 1.24184 -0.00006 -0.01861 0.01802 -0.00059 1.24124 D64 1.08511 -0.00019 -0.00483 0.00235 -0.00245 1.08266 D65 -3.05649 -0.00019 -0.00517 0.00091 -0.00425 -3.06075 D66 -0.99800 -0.00002 -0.00758 0.00395 -0.00363 -1.00163 D67 3.12783 -0.00015 0.00053 -0.00437 -0.00384 3.12399 D68 -1.06928 0.00009 0.00068 0.00066 0.00134 -1.06794 D69 1.05608 -0.00000 -0.00071 -0.00124 -0.00195 1.05414 D70 -2.06135 -0.00013 -0.00561 -0.00139 -0.00697 -2.06832 D71 2.18677 -0.00011 -0.00736 -0.00075 -0.00807 2.17870 D72 0.07864 -0.00073 -0.00391 -0.00753 -0.01143 0.06720 D73 1.07973 0.00044 0.00246 -0.00415 -0.00172 1.07801 D74 -0.95535 0.00046 0.00071 -0.00351 -0.00282 -0.95816 D75 -3.06348 -0.00016 0.00415 -0.01030 -0.00618 -3.06966 D76 -2.99908 0.00018 -0.00720 0.01457 0.00752 -2.99156 D77 0.04311 -0.00098 -0.02305 -0.04713 -0.07025 -0.02715 D78 0.14303 -0.00040 -0.01523 0.01735 0.00221 0.14524 D79 -3.09796 -0.00155 -0.03107 -0.04435 -0.07557 3.10965 Item Value Threshold Converged? Maximum Force 0.002840 0.002500 NO RMS Force 0.000578 0.001667 YES Maximum Displacement 0.147640 0.010000 NO RMS Displacement 0.030650 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537304 0.000000 3 C 2.485131 1.536165 0.000000 4 C 2.856473 2.512376 1.538496 0.000000 5 C 2.382728 2.919476 2.520661 1.531946 0.000000 6 C 3.683484 4.305600 3.888721 2.542093 1.516096 7 C 3.718824 2.469982 3.253826 4.636012 5.347306 8 C 4.825311 3.821525 4.646473 6.082556 6.684822 9 N 2.451211 1.461196 2.514234 3.840539 4.259559 10 O 1.396466 2.386224 3.713682 4.125250 3.587796 11 O 3.782945 2.487075 1.414353 2.389560 3.744946 12 O 4.142202 3.759582 2.417670 1.415445 2.413372 13 O 1.409558 2.425766 2.849119 2.402857 1.436793 14 O 4.107946 5.113910 4.902338 3.761821 2.383907 15 O 4.274726 2.810791 3.274692 4.506255 5.495610 16 H 1.109215 2.173078 2.728111 3.225043 2.607205 17 H 2.142232 1.096583 2.163982 2.760003 3.293313 18 H 2.716006 2.155009 1.103374 2.147499 2.741942 19 H 3.226923 2.739592 2.152018 1.103428 2.149958 20 H 2.632962 3.303708 2.775809 2.166149 1.101304 21 H 3.929842 4.433769 4.203455 2.832194 2.142387 22 H 4.490620 4.888707 4.138849 2.685572 2.126211 23 H 5.584783 4.478457 5.006173 6.505871 7.243756 24 H 5.419093 4.419152 5.374112 6.718774 7.336353 25 H 4.713441 4.024120 4.966167 6.387309 6.761665 26 H 2.516151 2.126118 3.192557 4.454041 4.586203 27 H 1.913209 3.215894 4.383228 4.553689 3.702043 28 H 3.912547 2.423276 1.967830 3.049646 4.326973 29 H 4.583096 3.876264 2.423289 1.912275 3.223371 30 H 5.021580 5.983604 5.729298 4.468257 3.222804 6 7 8 9 10 6 C 0.000000 7 C 6.744213 0.000000 8 C 8.119401 1.513225 0.000000 9 N 5.703672 1.353797 2.444073 0.000000 10 O 4.658012 3.934082 4.779264 2.804487 0.000000 11 O 4.930652 3.187315 4.561694 3.037446 4.860677 12 O 2.962282 5.605590 7.015610 4.925205 5.473778 13 O 2.390315 4.851140 6.096214 3.693833 2.278061 14 O 1.422541 7.578049 8.842470 6.401171 4.878965 15 O 6.775870 1.237659 2.398126 2.268778 4.620273 16 H 3.965670 4.070088 5.009435 2.722002 2.068074 17 H 4.447082 2.654456 4.061435 2.080478 2.607027 18 H 4.168508 3.626163 4.814395 2.756624 4.008388 19 H 2.761889 4.737679 6.240024 4.119044 4.265195 20 H 2.136663 5.597262 6.816843 4.422175 3.895653 21 H 1.101203 6.813753 8.227737 5.880734 4.708539 22 H 1.098748 7.233085 8.642324 6.271378 5.597114 23 H 8.702455 2.140493 1.093832 3.146112 5.714595 24 H 8.704273 2.125097 1.094200 3.170236 5.171448 25 H 8.219129 2.195094 1.094172 2.574021 4.525670 26 H 6.042776 2.042477 2.568766 1.008415 2.628755 27 H 4.553977 4.897529 5.693987 3.730472 0.972316 28 H 5.531226 2.494917 3.881779 2.693389 4.760181 29 H 3.880936 5.343001 6.735235 4.880986 5.886733 30 H 1.946733 8.453452 9.747959 7.309667 5.727122 11 12 13 14 15 11 O 0.000000 12 O 2.766689 0.000000 13 O 4.150414 3.648972 0.000000 14 O 6.098049 4.182643 2.857180 0.000000 15 O 2.765143 5.370324 5.152593 7.789459 0.000000 16 H 4.073124 4.275331 2.054767 4.187870 4.786239 17 H 2.755232 4.072245 2.659376 5.365563 2.647152 18 H 2.048213 2.644633 3.220180 4.983000 3.895689 19 H 2.648975 2.078461 2.638070 4.093235 4.401684 20 H 4.049863 2.664130 2.083933 2.539406 5.903216 21 H 5.119889 3.428114 2.568422 2.094495 6.725326 22 H 4.982585 2.540292 3.324221 2.095452 7.161340 23 H 4.690724 7.263178 6.830842 9.482518 2.732813 24 H 5.224179 7.722752 6.630323 9.450734 2.672410 25 H 5.146520 7.366177 6.079792 8.780047 3.310678 26 H 3.897725 5.532467 3.905878 6.537576 3.158743 27 H 5.628631 5.856804 2.343936 4.500567 5.583827 28 H 0.984743 3.651759 4.443568 6.686713 1.839604 29 H 2.240139 0.974336 4.300500 5.137764 4.958400 30 H 6.848348 4.744189 3.713066 0.968970 8.597687 16 17 18 19 20 16 H 0.000000 17 H 3.062645 0.000000 18 H 2.489185 3.063727 0.000000 19 H 3.886081 2.528107 3.051374 0.000000 20 H 2.368478 3.956113 2.537652 3.065511 0.000000 21 H 4.474887 4.300592 4.725870 2.602932 3.042720 22 H 4.670379 5.067001 4.346194 2.979307 2.512450 23 H 5.659433 4.792804 5.065542 6.728514 7.300899 24 H 5.759525 4.410775 5.695033 6.717391 7.587352 25 H 4.738284 4.427245 4.968647 6.655370 6.776164 26 H 2.498740 2.855665 3.160017 4.851271 4.576639 27 H 2.359013 3.435358 4.593197 4.720758 3.947544 28 H 4.346583 2.450461 2.708626 3.057079 4.730332 29 H 4.749255 4.136367 2.724124 2.364180 3.478214 30 H 5.151417 6.144478 5.857719 4.676050 3.438082 21 22 23 24 25 21 H 0.000000 22 H 1.784607 0.000000 23 H 8.872224 9.117735 0.000000 24 H 8.689238 9.275214 1.763852 0.000000 25 H 8.404831 8.809720 1.783850 1.779897 0.000000 26 H 6.311133 6.677712 3.313359 3.352669 2.254283 27 H 4.627459 5.568733 6.628799 6.080685 5.352717 28 H 5.582406 5.705575 4.050338 4.418664 4.600085 29 H 4.223216 3.468534 6.868894 7.427604 7.201443 30 H 2.340029 2.337191 10.392569 10.325680 9.712733 26 27 28 29 30 26 H 0.000000 27 H 3.456600 0.000000 28 H 3.656113 5.620042 0.000000 29 H 5.589012 6.394301 3.142097 0.000000 30 H 7.478294 5.304146 7.446818 5.699129 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211187 -1.423787 -0.241463 2 6 0 -0.763018 -0.296647 0.137727 3 6 0 -0.176444 1.027290 -0.375037 4 6 0 1.251261 1.204575 0.170122 5 6 0 2.120237 0.001680 -0.210382 6 6 0 3.520368 0.075486 0.366447 7 6 0 -3.217881 -0.026157 0.101721 8 6 0 -4.536899 -0.577633 -0.394178 9 7 0 -2.092943 -0.600066 -0.386039 10 8 0 -0.271923 -2.627721 0.275511 11 8 0 -0.920986 2.179642 -0.031329 12 8 0 1.819016 2.392082 -0.350422 13 8 0 1.489072 -1.182823 0.302412 14 8 0 4.294423 -0.975962 -0.198282 15 8 0 -3.182090 0.902710 0.918866 16 1 0 0.298242 -1.477625 -1.345946 17 1 0 -0.828195 -0.267143 1.231973 18 1 0 -0.109621 0.974517 -1.475121 19 1 0 1.191496 1.252943 1.270868 20 1 0 2.199115 -0.065238 -1.306817 21 1 0 3.458599 -0.011490 1.462471 22 1 0 3.932638 1.063470 0.119127 23 1 0 -5.086041 0.211624 -0.915700 24 1 0 -5.131622 -0.870760 0.476256 25 1 0 -4.431097 -1.441601 -1.057184 26 1 0 -2.178056 -1.372413 -1.028796 27 1 0 0.444413 -3.277063 0.172475 28 1 0 -1.696393 1.908187 0.511603 29 1 0 1.124810 3.067322 -0.243375 30 1 0 5.189354 -0.906522 0.166655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0726398 0.3588775 0.2816539 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1134.8482132680 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.948498425 A.U. after 11 cycles Convg = 0.6122D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002646114 RMS 0.000532692 Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 2.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00086 0.00284 0.00529 0.00754 0.01139 Eigenvalues --- 0.01310 0.01384 0.01396 0.01515 0.01709 Eigenvalues --- 0.02083 0.02509 0.02890 0.03020 0.04218 Eigenvalues --- 0.04305 0.04484 0.04866 0.05137 0.05230 Eigenvalues --- 0.05341 0.05408 0.05945 0.06090 0.06173 Eigenvalues --- 0.06566 0.06951 0.07277 0.07670 0.07960 Eigenvalues --- 0.08146 0.09289 0.11137 0.11571 0.12631 Eigenvalues --- 0.13662 0.14208 0.15811 0.15902 0.16004 Eigenvalues --- 0.16017 0.16051 0.16054 0.16199 0.16430 Eigenvalues --- 0.16745 0.17826 0.18610 0.19329 0.19973 Eigenvalues --- 0.22176 0.23377 0.25005 0.25674 0.26435 Eigenvalues --- 0.27059 0.27574 0.28395 0.34120 0.34220 Eigenvalues --- 0.34227 0.34276 0.34356 0.34517 0.34551 Eigenvalues --- 0.34562 0.34622 0.34765 0.36409 0.37584 Eigenvalues --- 0.38416 0.40279 0.41272 0.41532 0.42231 Eigenvalues --- 0.45414 0.50626 0.50943 0.51298 0.51426 Eigenvalues --- 0.51850 0.63338 0.71138 0.971361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.921 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.45424 -0.45424 Cosine: 0.921 > 0.500 Length: 1.100 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.06064893 RMS(Int)= 0.03221339 Iteration 2 RMS(Cart)= 0.03964877 RMS(Int)= 0.00300755 Iteration 3 RMS(Cart)= 0.00278156 RMS(Int)= 0.00131185 Iteration 4 RMS(Cart)= 0.00001680 RMS(Int)= 0.00131181 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00131181 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90508 -0.00039 0.00032 -0.00017 0.00018 2.90526 R2 2.63894 -0.00038 0.00130 0.00812 0.00942 2.64835 R3 2.66368 -0.00058 -0.00178 -0.01341 -0.01511 2.64857 R4 2.09611 0.00043 0.00007 0.00161 0.00168 2.09779 R5 2.90293 -0.00021 0.00054 -0.00344 -0.00281 2.90013 R6 2.76126 0.00032 0.00095 0.01083 0.01178 2.77304 R7 2.07224 -0.00003 0.00011 0.00129 0.00140 2.07364 R8 2.90734 -0.00064 0.00034 0.00094 0.00121 2.90854 R9 2.67274 0.00097 -0.00130 -0.00738 -0.00868 2.66406 R10 2.08508 -0.00029 0.00027 0.00252 0.00279 2.08787 R11 2.89496 -0.00022 -0.00113 -0.00542 -0.00658 2.88837 R12 2.67480 0.00051 -0.00015 -0.00034 -0.00049 2.67431 R13 2.08518 0.00017 -0.00011 -0.00066 -0.00077 2.08441 R14 2.86501 0.00003 0.00017 -0.00003 0.00014 2.86515 R15 2.71515 -0.00033 0.00019 0.00472 0.00481 2.71995 R16 2.08116 0.00018 -0.00006 -0.00034 -0.00040 2.08076 R17 2.68821 0.00021 0.00004 0.00044 0.00048 2.68869 R18 2.08097 0.00007 -0.00002 -0.00006 -0.00009 2.08089 R19 2.07633 0.00003 -0.00014 -0.00055 -0.00068 2.07565 R20 2.85958 0.00168 -0.00178 -0.00656 -0.00834 2.85124 R21 2.55831 0.00265 -0.00240 -0.01403 -0.01643 2.54187 R22 2.33884 -0.00161 0.00098 0.00646 0.00744 2.34628 R23 2.06704 0.00025 -0.00032 -0.00122 -0.00154 2.06550 R24 2.06774 -0.00002 0.00007 0.00039 0.00046 2.06820 R25 2.06769 -0.00001 0.00028 0.00112 0.00140 2.06909 R26 1.90563 0.00178 -0.00030 0.00096 0.00067 1.90630 R27 1.83741 -0.00025 0.00020 0.00083 0.00104 1.83845 R28 1.86090 -0.00164 0.00012 0.00137 0.00149 1.86238 R29 1.84123 -0.00022 -0.00018 -0.00091 -0.00109 1.84014 R30 1.83109 -0.00022 0.00007 -0.00003 0.00004 1.83113 A1 1.89817 -0.00031 -0.00018 -0.00239 -0.00267 1.89550 A2 1.93264 0.00010 0.00283 0.01192 0.01471 1.94735 A3 1.90808 -0.00007 -0.00127 -0.01048 -0.01181 1.89628 A4 1.89460 0.00018 0.00012 0.00381 0.00385 1.89845 A5 1.93256 0.00030 -0.00191 -0.00727 -0.00928 1.92329 A6 1.89795 -0.00020 0.00045 0.00456 0.00514 1.90309 A7 1.88345 -0.00004 -0.00064 -0.00763 -0.00832 1.87513 A8 1.91359 0.00080 -0.00568 -0.02794 -0.03362 1.87997 A9 1.87919 0.00005 0.00160 0.01170 0.01337 1.89256 A10 1.98980 -0.00055 0.00041 0.00381 0.00353 1.99333 A11 1.90985 -0.00007 0.00178 0.00497 0.00668 1.91653 A12 1.88512 -0.00017 0.00266 0.01564 0.01841 1.90353 A13 1.91280 -0.00009 0.00097 -0.00369 -0.00269 1.91012 A14 2.00432 -0.00070 0.00202 0.01197 0.01349 2.01781 A15 1.89094 0.00042 -0.00106 -0.00598 -0.00714 1.88380 A16 1.88442 0.00077 -0.00610 -0.03247 -0.03837 1.84606 A17 1.87821 -0.00013 0.00162 0.00778 0.00946 1.88768 A18 1.88929 -0.00026 0.00262 0.02286 0.02551 1.91480 A19 1.92612 0.00010 0.00335 0.01626 0.01944 1.94556 A20 1.91622 0.00018 -0.00027 -0.00123 -0.00140 1.91481 A21 1.88417 -0.00014 -0.00210 -0.01453 -0.01667 1.86750 A22 1.91760 -0.00031 -0.00129 -0.00621 -0.00754 1.91005 A23 1.88906 -0.00004 0.00058 0.00412 0.00492 1.89398 A24 1.93031 0.00021 -0.00023 0.00172 0.00140 1.93171 A25 1.97265 0.00018 -0.00042 -0.00025 -0.00066 1.97199 A26 1.88547 -0.00015 -0.00021 -0.00130 -0.00154 1.88393 A27 1.91306 -0.00016 0.00096 0.00486 0.00579 1.91885 A28 1.88602 -0.00011 0.00001 0.00099 0.00104 1.88706 A29 1.89189 -0.00005 0.00068 0.00236 0.00303 1.89491 A30 1.91420 0.00030 -0.00106 -0.00705 -0.00814 1.90605 A31 1.89177 -0.00029 0.00041 0.00127 0.00167 1.89345 A32 1.89973 -0.00023 0.00144 0.00499 0.00642 1.90615 A33 1.88037 -0.00009 -0.00014 -0.00102 -0.00115 1.87921 A34 1.94686 0.00028 -0.00034 -0.00101 -0.00137 1.94549 A35 1.95098 0.00029 -0.00128 -0.00365 -0.00493 1.94606 A36 1.89241 0.00001 -0.00001 -0.00034 -0.00036 1.89205 A37 2.03951 -0.00057 -0.00035 0.00017 -0.00018 2.03933 A38 2.11190 0.00106 -0.00201 -0.00842 -0.01043 2.10147 A39 2.13176 -0.00049 0.00236 0.00826 0.01061 2.14238 A40 1.90804 -0.00068 -0.00189 -0.01086 -0.01273 1.89532 A41 1.88673 0.00073 0.00125 0.00720 0.00843 1.89516 A42 1.98455 0.00018 0.00115 0.00669 0.00781 1.99236 A43 1.87519 -0.00014 0.00060 0.00160 0.00222 1.87741 A44 1.90645 -0.00003 -0.00075 -0.00394 -0.00469 1.90176 A45 1.89975 -0.00007 -0.00034 -0.00073 -0.00114 1.89861 A46 2.14019 -0.00238 0.00334 0.00509 -0.00067 2.13952 A47 2.05368 0.00115 -0.00442 -0.02817 -0.04181 2.01187 A48 2.07624 0.00111 -0.00207 -0.01078 -0.02289 2.05335 A49 1.85631 0.00053 -0.00048 -0.00205 -0.00253 1.85378 A50 1.90065 -0.00049 0.00084 0.00591 0.00675 1.90739 A51 1.82888 0.00039 -0.00153 -0.00641 -0.00794 1.82094 A52 1.98392 0.00000 -0.00145 -0.01033 -0.01176 1.97216 A53 1.87557 0.00036 -0.00039 -0.00010 -0.00049 1.87507 D1 3.09001 0.00005 0.00109 0.02713 0.02809 3.11810 D2 -1.01666 -0.00014 -0.00253 0.00895 0.00658 -1.01008 D3 1.03013 0.00012 -0.00152 0.01907 0.01752 1.04765 D4 1.00961 -0.00004 -0.00063 0.01679 0.01610 1.02571 D5 -3.09705 -0.00023 -0.00425 -0.00140 -0.00542 -3.10247 D6 -1.05027 0.00003 -0.00324 0.00872 0.00553 -1.04474 D7 -1.08115 0.00019 -0.00213 0.01042 0.00822 -1.07293 D8 1.09537 -0.00000 -0.00576 -0.00776 -0.01329 1.08208 D9 -3.14103 0.00026 -0.00475 0.00236 -0.00235 3.13980 D10 -2.95093 -0.00018 0.00159 0.02579 0.02744 -2.92350 D11 -0.84690 -0.00013 0.00497 0.04106 0.04599 -0.80091 D12 1.23533 -0.00008 0.00445 0.04468 0.04911 1.28444 D13 -1.11094 -0.00005 -0.00196 -0.01339 -0.01538 -1.12633 D14 3.08969 0.00016 -0.00350 -0.01996 -0.02348 3.06621 D15 0.98589 -0.00020 -0.00153 -0.01611 -0.01758 0.96831 D16 -0.95286 0.00006 0.00616 0.01072 0.01692 -0.93594 D17 -3.07713 -0.00039 0.01197 0.04757 0.05963 -3.01750 D18 1.09192 0.00010 0.00804 0.01458 0.02270 1.11461 D19 -3.08304 -0.00057 0.01364 0.04948 0.06318 -3.01986 D20 1.07588 -0.00102 0.01945 0.08633 0.10589 1.18177 D21 -1.03827 -0.00053 0.01552 0.05334 0.06896 -0.96931 D22 1.08723 0.00007 0.00866 0.02308 0.03178 1.11901 D23 -1.03705 -0.00038 0.01447 0.05993 0.07449 -0.96255 D24 3.13200 0.00011 0.01054 0.02694 0.03756 -3.11363 D25 2.79132 0.00047 0.00693 0.10394 0.11188 2.90320 D26 -0.17526 0.00116 0.03400 0.32989 0.36250 0.18724 D27 -1.37835 0.00064 0.00215 0.07615 0.07956 -1.29880 D28 1.93825 0.00132 0.02922 0.30210 0.33018 2.26843 D29 0.74826 0.00007 0.00660 0.09638 0.10431 0.85257 D30 -2.21832 0.00075 0.03366 0.32233 0.35493 -1.86339 D31 0.97738 0.00012 -0.00487 -0.01193 -0.01684 0.96054 D32 3.09365 -0.00008 -0.00450 -0.00998 -0.01454 3.07911 D33 -1.08396 0.00020 -0.00623 -0.01747 -0.02367 -1.10763 D34 -3.11109 -0.00030 -0.00583 -0.02123 -0.02689 -3.13798 D35 -0.99482 -0.00049 -0.00545 -0.01928 -0.02459 -1.01941 D36 1.11076 -0.00022 -0.00718 -0.02678 -0.03372 1.07704 D37 -1.07536 -0.00027 -0.00506 -0.00720 -0.01221 -1.08757 D38 1.04091 -0.00046 -0.00468 -0.00525 -0.00992 1.03099 D39 -3.13670 -0.00019 -0.00641 -0.01274 -0.01905 3.12744 D40 0.02300 -0.00041 -0.03244 -0.36768 -0.40032 -0.37732 D41 -2.11663 -0.00039 -0.03046 -0.34648 -0.37710 -2.49373 D42 2.13804 -0.00052 -0.03055 -0.35049 -0.38069 1.75734 D43 -3.08294 -0.00001 0.00288 0.01190 0.01477 -3.06818 D44 -0.99709 -0.00014 0.00248 0.01210 0.01463 -0.98246 D45 1.08792 0.00004 0.00162 0.00561 0.00720 1.09512 D46 1.08479 -0.00010 0.00189 0.00697 0.00888 1.09368 D47 -3.11254 -0.00024 0.00149 0.00717 0.00875 -3.10379 D48 -1.02753 -0.00005 0.00063 0.00068 0.00132 -1.02621 D49 -1.02460 -0.00015 0.00259 0.00605 0.00868 -1.01592 D50 1.06125 -0.00028 0.00219 0.00625 0.00854 1.06979 D51 -3.13693 -0.00010 0.00133 -0.00025 0.00111 -3.13582 D52 0.80768 -0.00001 0.00888 0.05320 0.06214 0.86983 D53 2.92907 0.00003 0.01204 0.06861 0.08053 3.00959 D54 -1.26976 -0.00008 0.01179 0.07085 0.08270 -1.18706 D55 -2.99710 -0.00000 -0.00024 -0.00060 -0.00083 -2.99793 D56 1.16559 -0.00003 -0.00093 -0.00313 -0.00406 1.16153 D57 -0.88304 0.00013 -0.00162 -0.00484 -0.00645 -0.88949 D58 1.20055 0.00015 0.00028 0.00052 0.00080 1.20135 D59 -0.91995 0.00013 -0.00041 -0.00201 -0.00243 -0.92238 D60 -2.96858 0.00029 -0.00109 -0.00372 -0.00482 -2.97340 D61 -0.87281 -0.00011 0.00117 0.00706 0.00824 -0.86457 D62 -2.99331 -0.00014 0.00048 0.00454 0.00501 -2.98830 D63 1.24124 0.00002 -0.00021 0.00283 0.00262 1.24386 D64 1.08266 -0.00000 -0.00087 -0.01074 -0.01166 1.07099 D65 -3.06075 0.00006 -0.00151 -0.01124 -0.01276 -3.07350 D66 -1.00163 0.00011 -0.00128 -0.01178 -0.01307 -1.01470 D67 3.12399 0.00004 -0.00136 -0.00719 -0.00854 3.11545 D68 -1.06794 -0.00027 0.00047 -0.00082 -0.00036 -1.06830 D69 1.05414 0.00016 -0.00069 -0.00457 -0.00525 1.04888 D70 -2.06832 0.00018 -0.00247 -0.01168 -0.01415 -2.08247 D71 2.17870 0.00031 -0.00286 -0.01170 -0.01452 2.16417 D72 0.06720 -0.00023 -0.00405 -0.02019 -0.02427 0.04293 D73 1.07801 -0.00008 -0.00061 -0.01474 -0.01536 1.06265 D74 -0.95816 0.00005 -0.00100 -0.01477 -0.01572 -0.97389 D75 -3.06966 -0.00050 -0.00219 -0.02326 -0.02547 -3.09513 D76 -2.99156 0.00037 0.00266 0.06649 0.06917 -2.92239 D77 -0.02715 -0.00032 -0.02486 -0.16389 -0.18877 -0.21592 D78 0.14524 0.00064 0.00078 0.06954 0.07034 0.21558 D79 3.10965 -0.00005 -0.02674 -0.16084 -0.18760 2.92206 Item Value Threshold Converged? Maximum Force 0.002646 0.002500 NO RMS Force 0.000533 0.001667 YES Maximum Displacement 0.560018 0.010000 NO RMS Displacement 0.082615 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537399 0.000000 3 C 2.476462 1.534680 0.000000 4 C 2.832174 2.509303 1.539135 0.000000 5 C 2.369031 2.927012 2.535234 1.528462 0.000000 6 C 3.673496 4.308618 3.897556 2.538690 1.516170 7 C 3.705226 2.467531 3.217195 4.629530 5.337150 8 C 4.791760 3.811098 4.640182 6.083621 6.669157 9 N 2.426899 1.467431 2.521030 3.843139 4.252448 10 O 1.401449 2.387971 3.710965 4.119781 3.585249 11 O 3.775283 2.492617 1.409759 2.352839 3.725925 12 O 4.113569 3.755629 2.416804 1.415186 2.403874 13 O 1.401561 2.431595 2.859554 2.400674 1.439337 14 O 4.108200 5.124739 4.919466 3.759540 2.385607 15 O 4.298764 2.824228 3.189082 4.496657 5.503150 16 H 1.110105 2.165040 2.704121 3.183759 2.586727 17 H 2.152842 1.097323 2.168120 2.777552 3.316261 18 H 2.711610 2.149455 1.104851 2.156250 2.775874 19 H 3.211291 2.733383 2.139696 1.103022 2.150279 20 H 2.616872 3.316326 2.802350 2.167168 1.101092 21 H 3.926475 4.436889 4.208930 2.832763 2.147141 22 H 4.476750 4.891091 4.147000 2.684315 2.125149 23 H 5.536931 4.478755 5.016833 6.529221 7.230634 24 H 5.406041 4.394809 5.332906 6.694015 7.317685 25 H 4.672994 4.020653 4.995654 6.400517 6.749714 26 H 2.439074 2.105917 3.289328 4.489461 4.591932 27 H 1.916225 3.214737 4.377910 4.535401 3.685900 28 H 3.957054 2.478001 1.968868 3.145557 4.411611 29 H 4.571274 3.885694 2.440966 1.906100 3.217191 30 H 5.023290 5.993029 5.742811 4.464669 3.223830 6 7 8 9 10 6 C 0.000000 7 C 6.744720 0.000000 8 C 8.106643 1.508810 0.000000 9 N 5.696972 1.345102 2.432852 0.000000 10 O 4.662514 3.940016 4.727523 2.766442 0.000000 11 O 4.890636 3.216959 4.643995 3.107452 4.864253 12 O 2.955381 5.582707 7.018316 4.926559 5.461625 13 O 2.393311 4.856428 6.072365 3.679697 2.278749 14 O 1.422794 7.574962 8.821369 6.391803 4.884935 15 O 6.808336 1.241597 2.390466 2.271069 4.707572 16 H 3.955691 4.004585 4.947321 2.673957 2.066542 17 H 4.464261 2.704994 4.066269 2.099851 2.627212 18 H 4.202395 3.521848 4.760445 2.727221 3.997087 19 H 2.758451 4.764039 6.256872 4.131627 4.276592 20 H 2.138812 5.562385 6.789120 4.408477 3.877506 21 H 1.101157 6.839613 8.228106 5.882613 4.727437 22 H 1.098386 7.226494 8.634246 6.267398 5.598445 23 H 8.698268 2.126705 1.093015 3.131462 5.643942 24 H 8.688281 2.127645 1.094444 3.159935 5.166524 25 H 8.200394 2.197115 1.094914 2.572555 4.425672 26 H 6.021536 2.021444 2.546287 1.008768 2.391518 27 H 4.542508 4.903069 5.645548 3.696349 0.972864 28 H 5.640834 2.448594 3.838535 2.699642 4.830360 29 H 3.854980 5.346366 6.779809 4.917407 5.887547 30 H 1.946636 8.455847 9.730184 7.301959 5.739281 11 12 13 14 15 11 O 0.000000 12 O 2.734937 0.000000 13 O 4.135223 3.643557 0.000000 14 O 6.074189 4.173672 2.862014 0.000000 15 O 2.682501 5.312373 5.211029 7.822519 0.000000 16 H 4.062354 4.222938 2.052264 4.196578 4.726977 17 H 2.740798 4.089180 2.679348 5.387045 2.770244 18 H 2.063668 2.648079 3.244058 5.028341 3.716455 19 H 2.576018 2.078910 2.643018 4.091890 4.457916 20 H 4.060249 2.657357 2.080135 2.540713 5.863694 21 H 5.065744 3.426833 2.577939 2.093727 6.806484 22 H 4.940244 2.535126 3.326683 2.091975 7.167723 23 H 4.827794 7.290104 6.806009 9.455376 2.705399 24 H 5.230628 7.690797 6.618728 9.440809 2.674746 25 H 5.271197 7.395983 6.037423 8.750356 3.311425 26 H 4.060123 5.616769 3.823090 6.511616 3.144034 27 H 5.622578 5.832226 2.328068 4.492447 5.668462 28 H 0.985532 3.704418 4.548025 6.783433 1.729678 29 H 2.222582 0.973761 4.296261 5.121145 4.895389 30 H 6.813964 4.733196 3.720132 0.968990 8.640954 16 17 18 19 20 16 H 0.000000 17 H 3.065093 0.000000 18 H 2.466036 3.064028 0.000000 19 H 3.856833 2.543686 3.048838 0.000000 20 H 2.341935 3.980181 2.588651 3.067962 0.000000 21 H 4.472415 4.318113 4.754017 2.603666 3.047179 22 H 4.650327 5.085065 4.378366 2.976437 2.514804 23 H 5.559908 4.829346 5.002298 6.782119 7.261031 24 H 5.726532 4.392577 5.617678 6.703900 7.561670 25 H 4.696598 4.409822 4.977368 6.666560 6.767551 26 H 2.517353 2.746888 3.315491 4.835537 4.634931 27 H 2.374207 3.444525 4.590160 4.715734 3.919461 28 H 4.312574 2.599491 2.597926 3.218311 4.767543 29 H 4.726032 4.147502 2.761068 2.326179 3.496578 30 H 5.161019 6.165305 5.899803 4.673385 3.438319 21 22 23 24 25 21 H 0.000000 22 H 1.784046 0.000000 23 H 8.892030 9.122441 0.000000 24 H 8.684332 9.254557 1.764828 0.000000 25 H 8.384657 8.806211 1.780814 1.779974 0.000000 26 H 6.250704 6.693155 3.338387 3.281266 2.244423 27 H 4.627686 5.554668 6.555242 6.083829 5.257181 28 H 5.732430 5.802305 4.016207 4.343200 4.583371 29 H 4.186055 3.439892 6.954571 7.416182 7.283835 30 H 2.338847 2.330910 10.372095 10.318083 9.682909 26 27 28 29 30 26 H 0.000000 27 H 3.253570 0.000000 28 H 3.703403 5.689084 0.000000 29 H 5.724362 6.381974 3.193044 0.000000 30 H 7.444706 5.302647 7.553373 5.671773 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207958 -1.409481 -0.210925 2 6 0 -0.767346 -0.292626 0.195289 3 6 0 -0.195217 1.031044 -0.329887 4 6 0 1.252547 1.195918 0.165825 5 6 0 2.115907 -0.005210 -0.219010 6 6 0 3.523225 0.073955 0.339525 7 6 0 -3.214590 -0.013701 0.047263 8 6 0 -4.520593 -0.648649 -0.362256 9 7 0 -2.087838 -0.634284 -0.345937 10 8 0 -0.276267 -2.627866 0.284174 11 8 0 -0.875955 2.195020 0.081426 12 8 0 1.813453 2.373971 -0.382196 13 8 0 1.490246 -1.188607 0.309963 14 8 0 4.293545 -0.979348 -0.227487 15 8 0 -3.206895 1.030499 0.718941 16 1 0 0.267959 -1.442733 -1.318908 17 1 0 -0.825412 -0.264059 1.290702 18 1 0 -0.177565 0.980020 -1.433418 19 1 0 1.211366 1.259515 1.266242 20 1 0 2.177827 -0.087353 -1.315286 21 1 0 3.482282 -0.002534 1.437259 22 1 0 3.931831 1.058724 0.075474 23 1 0 -5.074034 0.061356 -0.982158 24 1 0 -5.115110 -0.834997 0.537539 25 1 0 -4.408679 -1.588995 -0.911857 26 1 0 -2.172900 -1.568818 -0.716104 27 1 0 0.450163 -3.267884 0.188568 28 1 0 -1.793864 1.957428 0.350250 29 1 0 1.150298 3.063599 -0.200952 30 1 0 5.194344 -0.900142 0.120692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0744750 0.3608746 0.2809227 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1136.3586418736 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.949097496 A.U. after 13 cycles Convg = 0.4476D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012553330 RMS 0.001672952 Step number 10 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.72D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00101 0.00285 0.00521 0.00747 0.01146 Eigenvalues --- 0.01317 0.01385 0.01396 0.01514 0.01711 Eigenvalues --- 0.02125 0.02637 0.02929 0.03043 0.04278 Eigenvalues --- 0.04296 0.04594 0.04825 0.05107 0.05261 Eigenvalues --- 0.05328 0.05457 0.05966 0.06066 0.06135 Eigenvalues --- 0.06624 0.06991 0.07386 0.07973 0.08049 Eigenvalues --- 0.08230 0.09313 0.11303 0.11680 0.12559 Eigenvalues --- 0.13673 0.14248 0.15187 0.15895 0.16004 Eigenvalues --- 0.16015 0.16027 0.16110 0.16247 0.16402 Eigenvalues --- 0.17101 0.17880 0.18734 0.19316 0.19937 Eigenvalues --- 0.22188 0.24303 0.25299 0.25736 0.26412 Eigenvalues --- 0.27119 0.27707 0.28394 0.34121 0.34221 Eigenvalues --- 0.34227 0.34282 0.34356 0.34537 0.34562 Eigenvalues --- 0.34584 0.34654 0.34794 0.37182 0.38330 Eigenvalues --- 0.39712 0.40473 0.41296 0.41634 0.42232 Eigenvalues --- 0.45201 0.50775 0.51283 0.51315 0.51423 Eigenvalues --- 0.56249 0.63372 0.79695 0.975441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.233 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03000616 RMS(Int)= 0.00043476 Iteration 2 RMS(Cart)= 0.00054721 RMS(Int)= 0.00002720 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002720 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90526 -0.00016 0.00000 0.00060 0.00060 2.90586 R2 2.64835 -0.00075 0.00000 0.00024 0.00024 2.64860 R3 2.64857 0.00195 0.00000 0.00052 0.00052 2.64909 R4 2.09779 -0.00031 0.00000 -0.00025 -0.00025 2.09755 R5 2.90013 0.00357 0.00000 0.00679 0.00678 2.90690 R6 2.77304 0.00461 0.00000 0.00601 0.00601 2.77906 R7 2.07364 -0.00001 0.00000 0.00051 0.00051 2.07415 R8 2.90854 -0.00052 0.00000 0.00052 0.00051 2.90906 R9 2.66406 0.00103 0.00000 0.00109 0.00109 2.66515 R10 2.08787 -0.00010 0.00000 -0.00029 -0.00029 2.08758 R11 2.88837 0.00077 0.00000 0.00086 0.00087 2.88924 R12 2.67431 0.00155 0.00000 0.00254 0.00254 2.67685 R13 2.08441 0.00014 0.00000 0.00001 0.00001 2.08442 R14 2.86515 -0.00043 0.00000 -0.00034 -0.00034 2.86480 R15 2.71995 -0.00082 0.00000 -0.00101 -0.00100 2.71895 R16 2.08076 0.00006 0.00000 0.00006 0.00006 2.08082 R17 2.68869 0.00035 0.00000 0.00005 0.00005 2.68874 R18 2.08089 0.00002 0.00000 -0.00008 -0.00008 2.08080 R19 2.07565 0.00021 0.00000 0.00019 0.00019 2.07584 R20 2.85124 0.00441 0.00000 0.00543 0.00543 2.85667 R21 2.54187 0.01255 0.00000 0.00923 0.00923 2.55110 R22 2.34628 -0.00583 0.00000 -0.00391 -0.00391 2.34237 R23 2.06550 0.00092 0.00000 0.00151 0.00151 2.06701 R24 2.06820 -0.00017 0.00000 -0.00048 -0.00048 2.06772 R25 2.06909 -0.00049 0.00000 -0.00081 -0.00081 2.06828 R26 1.90630 0.00308 0.00000 0.00262 0.00262 1.90892 R27 1.83845 -0.00080 0.00000 -0.00082 -0.00082 1.83762 R28 1.86238 -0.00068 0.00000 -0.00184 -0.00184 1.86055 R29 1.84014 0.00014 0.00000 0.00015 0.00015 1.84030 R30 1.83113 -0.00029 0.00000 -0.00025 -0.00025 1.83087 A1 1.89550 -0.00111 0.00000 -0.00507 -0.00505 1.89045 A2 1.94735 0.00016 0.00000 0.00124 0.00121 1.94856 A3 1.89628 0.00034 0.00000 -0.00050 -0.00050 1.89577 A4 1.89845 0.00014 0.00000 0.00063 0.00064 1.89909 A5 1.92329 0.00067 0.00000 0.00252 0.00252 1.92580 A6 1.90309 -0.00018 0.00000 0.00121 0.00122 1.90430 A7 1.87513 -0.00104 0.00000 -0.00274 -0.00273 1.87239 A8 1.87997 -0.00210 0.00000 -0.01177 -0.01172 1.86825 A9 1.89256 0.00051 0.00000 -0.00027 -0.00027 1.89229 A10 1.99333 0.00332 0.00000 0.01207 0.01205 2.00538 A11 1.91653 -0.00089 0.00000 -0.00212 -0.00215 1.91437 A12 1.90353 0.00006 0.00000 0.00401 0.00397 1.90750 A13 1.91012 0.00093 0.00000 0.00312 0.00309 1.91321 A14 2.01781 0.00047 0.00000 0.00220 0.00221 2.02002 A15 1.88380 -0.00054 0.00000 -0.00159 -0.00160 1.88221 A16 1.84606 -0.00142 0.00000 -0.00855 -0.00854 1.83752 A17 1.88768 -0.00041 0.00000 -0.00121 -0.00120 1.88648 A18 1.91480 0.00092 0.00000 0.00581 0.00580 1.92060 A19 1.94556 -0.00037 0.00000 0.00357 0.00354 1.94910 A20 1.91481 0.00026 0.00000 0.00010 0.00011 1.91492 A21 1.86750 0.00021 0.00000 -0.00189 -0.00187 1.86562 A22 1.91005 -0.00000 0.00000 0.00046 0.00047 1.91052 A23 1.89398 -0.00014 0.00000 -0.00194 -0.00194 1.89204 A24 1.93171 0.00004 0.00000 -0.00037 -0.00038 1.93133 A25 1.97199 0.00002 0.00000 0.00071 0.00072 1.97271 A26 1.88393 0.00022 0.00000 -0.00109 -0.00111 1.88281 A27 1.91885 -0.00026 0.00000 -0.00175 -0.00175 1.91710 A28 1.88706 -0.00021 0.00000 0.00135 0.00135 1.88842 A29 1.89491 -0.00011 0.00000 -0.00188 -0.00188 1.89303 A30 1.90605 0.00036 0.00000 0.00287 0.00288 1.90893 A31 1.89345 -0.00080 0.00000 -0.00174 -0.00174 1.89170 A32 1.90615 -0.00080 0.00000 -0.00446 -0.00446 1.90169 A33 1.87921 -0.00010 0.00000 0.00111 0.00112 1.88033 A34 1.94549 0.00068 0.00000 0.00044 0.00042 1.94592 A35 1.94606 0.00086 0.00000 0.00411 0.00411 1.95017 A36 1.89205 0.00009 0.00000 0.00039 0.00038 1.89244 A37 2.03933 -0.00183 0.00000 -0.00448 -0.00458 2.03475 A38 2.10147 -0.00077 0.00000 -0.00287 -0.00297 2.09850 A39 2.14238 0.00260 0.00000 0.00744 0.00733 2.14971 A40 1.89532 0.00094 0.00000 0.00256 0.00256 1.89788 A41 1.89516 0.00007 0.00000 0.00033 0.00033 1.89549 A42 1.99236 -0.00090 0.00000 -0.00250 -0.00250 1.98986 A43 1.87741 -0.00064 0.00000 -0.00230 -0.00230 1.87511 A44 1.90176 -0.00007 0.00000 -0.00087 -0.00087 1.90089 A45 1.89861 0.00060 0.00000 0.00274 0.00274 1.90135 A46 2.13952 0.00834 0.00000 0.01644 0.01632 2.15584 A47 2.01187 -0.00381 0.00000 -0.01559 -0.01572 1.99615 A48 2.05335 -0.00404 0.00000 -0.01309 -0.01323 2.04013 A49 1.85378 0.00092 0.00000 0.00247 0.00247 1.85625 A50 1.90739 -0.00172 0.00000 -0.00333 -0.00333 1.90407 A51 1.82094 0.00218 0.00000 0.00859 0.00859 1.82953 A52 1.97216 0.00026 0.00000 -0.00453 -0.00454 1.96763 A53 1.87507 0.00035 0.00000 0.00082 0.00082 1.87589 D1 3.11810 -0.00134 0.00000 0.00040 0.00038 3.11848 D2 -1.01008 0.00081 0.00000 0.00639 0.00639 -1.00369 D3 1.04765 0.00001 0.00000 0.00456 0.00457 1.05222 D4 1.02571 -0.00090 0.00000 0.00214 0.00212 1.02783 D5 -3.10247 0.00125 0.00000 0.00813 0.00813 -3.09433 D6 -1.04474 0.00045 0.00000 0.00630 0.00631 -1.03843 D7 -1.07293 -0.00099 0.00000 0.00019 0.00018 -1.07275 D8 1.08208 0.00116 0.00000 0.00618 0.00619 1.08827 D9 3.13980 0.00036 0.00000 0.00436 0.00437 -3.13901 D10 -2.92350 -0.00028 0.00000 -0.01491 -0.01490 -2.93840 D11 -0.80091 -0.00068 0.00000 -0.01609 -0.01610 -0.81701 D12 1.28444 -0.00041 0.00000 -0.01271 -0.01270 1.27174 D13 -1.12633 -0.00063 0.00000 -0.01221 -0.01219 -1.13852 D14 3.06621 0.00056 0.00000 -0.00711 -0.00709 3.05912 D15 0.96831 -0.00023 0.00000 -0.01127 -0.01126 0.95705 D16 -0.93594 0.00034 0.00000 0.00994 0.00995 -0.92599 D17 -3.01750 0.00117 0.00000 0.01723 0.01723 -3.00027 D18 1.11461 0.00005 0.00000 0.00931 0.00931 1.12392 D19 -3.01986 0.00166 0.00000 0.01922 0.01923 -3.00063 D20 1.18177 0.00248 0.00000 0.02650 0.02651 1.20827 D21 -0.96931 0.00137 0.00000 0.01858 0.01859 -0.95072 D22 1.11901 -0.00013 0.00000 0.00690 0.00690 1.12591 D23 -0.96255 0.00070 0.00000 0.01418 0.01419 -0.94837 D24 -3.11363 -0.00041 0.00000 0.00627 0.00627 -3.10736 D25 2.90320 0.00047 0.00000 0.02076 0.02080 2.92400 D26 0.18724 0.00040 0.00000 0.05602 0.05604 0.24328 D27 -1.29880 -0.00024 0.00000 0.01660 0.01656 -1.28223 D28 2.26843 -0.00031 0.00000 0.05187 0.05180 2.32024 D29 0.85257 0.00100 0.00000 0.02545 0.02549 0.87806 D30 -1.86339 0.00093 0.00000 0.06072 0.06073 -1.80265 D31 0.96054 -0.00031 0.00000 -0.01050 -0.01051 0.95003 D32 3.07911 -0.00038 0.00000 -0.00749 -0.00750 3.07161 D33 -1.10763 -0.00006 0.00000 -0.00899 -0.00900 -1.11663 D34 -3.13798 -0.00008 0.00000 -0.01137 -0.01138 3.13383 D35 -1.01941 -0.00015 0.00000 -0.00836 -0.00837 -1.02778 D36 1.07704 0.00017 0.00000 -0.00987 -0.00987 1.06717 D37 -1.08757 0.00005 0.00000 -0.00963 -0.00963 -1.09720 D38 1.03099 -0.00002 0.00000 -0.00662 -0.00662 1.02437 D39 3.12744 0.00030 0.00000 -0.00813 -0.00812 3.11932 D40 -0.37732 0.00101 0.00000 -0.05343 -0.05344 -0.43076 D41 -2.49373 0.00057 0.00000 -0.05249 -0.05249 -2.54622 D42 1.75734 0.00137 0.00000 -0.04932 -0.04931 1.70804 D43 -3.06818 0.00003 0.00000 0.00122 0.00122 -3.06696 D44 -0.98246 -0.00007 0.00000 0.00259 0.00259 -0.97987 D45 1.09512 0.00035 0.00000 0.00441 0.00440 1.09952 D46 1.09368 -0.00005 0.00000 -0.00157 -0.00157 1.09211 D47 -3.10379 -0.00015 0.00000 -0.00019 -0.00019 -3.10398 D48 -1.02621 0.00027 0.00000 0.00162 0.00162 -1.02460 D49 -1.01592 -0.00001 0.00000 -0.00021 -0.00021 -1.01613 D50 1.06979 -0.00012 0.00000 0.00117 0.00117 1.07096 D51 -3.13582 0.00030 0.00000 0.00298 0.00298 -3.13284 D52 0.86983 -0.00033 0.00000 -0.01265 -0.01264 0.85718 D53 3.00959 -0.00062 0.00000 -0.00784 -0.00785 3.00174 D54 -1.18706 -0.00077 0.00000 -0.01018 -0.01018 -1.19724 D55 -2.99793 -0.00001 0.00000 -0.00419 -0.00419 -3.00212 D56 1.16153 0.00014 0.00000 -0.00094 -0.00095 1.16058 D57 -0.88949 0.00051 0.00000 0.00039 0.00039 -0.88911 D58 1.20135 -0.00016 0.00000 -0.00416 -0.00415 1.19720 D59 -0.92238 -0.00001 0.00000 -0.00091 -0.00091 -0.92328 D60 -2.97340 0.00036 0.00000 0.00042 0.00043 -2.97297 D61 -0.86457 -0.00041 0.00000 -0.00729 -0.00729 -0.87186 D62 -2.98830 -0.00026 0.00000 -0.00404 -0.00404 -2.99234 D63 1.24386 0.00011 0.00000 -0.00271 -0.00271 1.24115 D64 1.07099 0.00039 0.00000 0.00633 0.00632 1.07731 D65 -3.07350 0.00042 0.00000 0.00733 0.00733 -3.06618 D66 -1.01470 0.00037 0.00000 0.00745 0.00744 -1.00726 D67 3.11545 0.00030 0.00000 0.00151 0.00151 3.11696 D68 -1.06830 -0.00079 0.00000 -0.00488 -0.00488 -1.07318 D69 1.04888 0.00041 0.00000 -0.00121 -0.00120 1.04768 D70 -2.08247 0.00039 0.00000 0.00688 0.00685 -2.07562 D71 2.16417 0.00061 0.00000 0.00804 0.00801 2.17218 D72 0.04293 0.00039 0.00000 0.00596 0.00593 0.04886 D73 1.06265 -0.00066 0.00000 -0.01863 -0.01860 1.04405 D74 -0.97389 -0.00044 0.00000 -0.01748 -0.01744 -0.99133 D75 -3.09513 -0.00066 0.00000 -0.01956 -0.01952 -3.11465 D76 -2.92239 0.00024 0.00000 0.00476 0.00471 -2.91769 D77 -0.21592 0.00046 0.00000 -0.03163 -0.03167 -0.24759 D78 0.21558 0.00131 0.00000 0.03091 0.03095 0.24653 D79 2.92206 0.00153 0.00000 -0.00549 -0.00543 2.91663 Item Value Threshold Converged? Maximum Force 0.012553 0.002500 NO RMS Force 0.001673 0.001667 NO Maximum Displacement 0.115995 0.010000 NO RMS Displacement 0.030017 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537715 0.000000 3 C 2.477117 1.538267 0.000000 4 C 2.829996 2.515196 1.539407 0.000000 5 C 2.365250 2.931008 2.538895 1.528922 0.000000 6 C 3.671711 4.314079 3.900334 2.539525 1.515989 7 C 3.710960 2.485534 3.243605 4.663010 5.357925 8 C 4.783269 3.823661 4.669478 6.114130 6.678720 9 N 2.419260 1.470614 2.536510 3.855384 4.254893 10 O 1.401578 2.384009 3.710162 4.119559 3.582959 11 O 3.776564 2.497913 1.410336 2.345911 3.723595 12 O 4.111143 3.761999 2.418196 1.416529 2.405732 13 O 1.401837 2.433085 2.861164 2.399660 1.438806 14 O 4.101064 5.124865 4.921636 3.759515 2.383985 15 O 4.328241 2.860002 3.217707 4.552561 5.550353 16 H 1.109974 2.164842 2.702925 3.175407 2.578020 17 H 2.153117 1.097591 2.169898 2.785823 3.320584 18 H 2.715241 2.151273 1.104699 2.155479 2.783648 19 H 3.212502 2.742066 2.138515 1.103028 2.149245 20 H 2.611315 3.318741 2.807285 2.166316 1.101124 21 H 3.924436 4.439611 4.206242 2.829388 2.143669 22 H 4.474516 4.897664 4.150353 2.686140 2.125896 23 H 5.524696 4.495071 5.054631 6.569815 7.243501 24 H 5.411119 4.412532 5.360538 6.728947 7.336858 25 H 4.645940 4.019811 5.016943 6.413264 6.738445 26 H 2.418483 2.099792 3.312013 4.496895 4.586615 27 H 1.917717 3.213963 4.380656 4.540802 3.689294 28 H 3.966284 2.490963 1.966443 3.151234 4.418332 29 H 4.573771 3.897510 2.444324 1.913327 3.222330 30 H 5.017227 5.994608 5.745629 4.465901 3.222826 6 7 8 9 10 6 C 0.000000 7 C 6.771145 0.000000 8 C 8.120213 1.511683 0.000000 9 N 5.700583 1.349984 2.435993 0.000000 10 O 4.663729 3.933685 4.699770 2.746161 0.000000 11 O 4.884149 3.268853 4.710979 3.140651 4.864223 12 O 2.956753 5.616541 7.053951 4.941164 5.461070 13 O 2.393907 4.871537 6.071964 3.676125 2.279599 14 O 1.422822 7.588009 8.815757 6.385441 4.878363 15 O 6.869401 1.239528 2.389289 2.278137 4.734155 16 H 3.947871 3.999643 4.929571 2.666039 2.068329 17 H 4.471371 2.738712 4.092593 2.105693 2.624273 18 H 4.208472 3.527454 4.771582 2.735789 3.998174 19 H 2.757872 4.810491 6.300727 4.148909 4.281179 20 H 2.137282 5.572371 6.787515 4.407302 3.872113 21 H 1.101113 6.869607 8.246030 5.885147 4.730477 22 H 1.098485 7.256555 8.654945 6.274564 5.599133 23 H 8.717046 2.131688 1.093816 3.134838 5.610617 24 H 8.713726 2.130208 1.094191 3.166242 5.157832 25 H 8.188092 2.197624 1.094487 2.570090 4.372535 26 H 6.010915 2.019018 2.538611 1.010155 2.334897 27 H 4.551419 4.893657 5.607649 3.673858 0.972429 28 H 5.649252 2.502967 3.907464 2.732819 4.841651 29 H 3.860254 5.389421 6.829853 4.940088 5.892678 30 H 1.947119 8.473024 9.728424 7.297415 5.734222 11 12 13 14 15 11 O 0.000000 12 O 2.731605 0.000000 13 O 4.130261 3.644225 0.000000 14 O 6.069624 4.176707 2.858708 0.000000 15 O 2.727441 5.359505 5.259097 7.870450 0.000000 16 H 4.065806 4.212352 2.053274 4.185936 4.732273 17 H 2.739304 4.099180 2.678149 5.387245 2.843563 18 H 2.068162 2.645092 3.252205 5.036436 3.706763 19 H 2.561078 2.079816 2.640816 4.089660 4.540444 20 H 4.063845 2.656800 2.081767 2.539974 5.889870 21 H 5.050063 3.424783 2.575301 2.094013 6.879171 22 H 4.934969 2.537107 3.327514 2.094927 7.228272 23 H 4.917606 7.337956 6.806644 9.450468 2.700184 24 H 5.285644 7.728317 6.631159 9.449113 2.679706 25 H 5.331313 7.417086 6.013156 8.717488 3.309016 26 H 4.099763 5.634655 3.800651 6.490625 3.144199 27 H 5.625177 5.836606 2.337202 4.491800 5.696696 28 H 0.984559 3.704458 4.557042 6.789293 1.777401 29 H 2.222583 0.973842 4.301776 5.126262 4.947404 30 H 6.808972 4.737422 3.717381 0.968856 8.696531 16 17 18 19 20 16 H 0.000000 17 H 3.065038 0.000000 18 H 2.468364 3.064744 0.000000 19 H 3.852395 2.556217 3.047214 0.000000 20 H 2.330126 3.982889 2.598955 3.066411 0.000000 21 H 4.465376 4.322572 4.754924 2.598467 3.043965 22 H 4.640356 5.094470 4.383038 2.976986 2.512981 23 H 5.531444 4.865480 5.013890 6.840508 7.257692 24 H 5.722140 4.425513 5.627118 6.753701 7.569211 25 H 4.668059 4.414303 4.990404 6.687321 6.750037 26 H 2.520700 2.724104 3.351314 4.836835 4.637599 27 H 2.372823 3.447007 4.593616 4.727378 3.916688 28 H 4.314357 2.621034 2.581321 3.231487 4.769569 29 H 4.718099 4.166001 2.752734 2.337658 3.496099 30 H 5.150651 6.167600 5.907759 4.672659 3.437177 21 22 23 24 25 21 H 0.000000 22 H 1.784338 0.000000 23 H 8.918321 9.150521 0.000000 24 H 8.715277 9.285114 1.763781 0.000000 25 H 8.373406 8.802927 1.780564 1.781162 0.000000 26 H 6.231127 6.691064 3.336725 3.270094 2.232488 27 H 4.641499 5.562158 6.509277 6.067282 5.188784 28 H 5.739915 5.809200 4.102798 4.403128 4.644986 29 H 4.190239 3.444251 7.020223 7.465863 7.321103 30 H 2.341514 2.334565 10.372470 10.330921 9.651610 26 27 28 29 30 26 H 0.000000 27 H 3.194755 0.000000 28 H 3.740817 5.702309 0.000000 29 H 5.751831 6.391422 3.195452 0.000000 30 H 7.422835 5.303981 7.561152 5.678528 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202533 -1.398627 0.200163 2 6 0 0.766883 -0.278926 -0.213446 3 6 0 0.186155 1.045273 0.311452 4 6 0 -1.269320 1.196837 -0.166452 5 6 0 -2.119654 -0.013475 0.220432 6 6 0 -3.532741 0.056116 -0.324143 7 6 0 3.232014 -0.013642 -0.038431 8 6 0 4.523706 -0.682709 0.372743 9 7 0 2.088690 -0.632237 0.325722 10 8 0 0.291154 -2.613585 -0.294377 11 8 0 0.843097 2.216096 -0.120579 12 8 0 -1.835765 2.369340 0.391161 13 8 0 -1.487519 -1.188003 -0.319060 14 8 0 -4.284983 -1.010602 0.242133 15 8 0 3.254705 1.060414 -0.656751 16 1 0 -0.258630 -1.427413 1.308345 17 1 0 0.817834 -0.251613 -1.309513 18 1 0 0.181685 0.999011 1.415173 19 1 0 -1.239916 1.264337 -1.267021 20 1 0 -2.172326 -0.098060 1.317038 21 1 0 -3.496736 -0.014197 -1.422419 22 1 0 -3.948212 1.036003 -0.052342 23 1 0 5.078909 -0.003396 1.025979 24 1 0 5.131772 -0.847271 -0.521924 25 1 0 4.385806 -1.637806 0.889150 26 1 0 2.167456 -1.587928 0.643312 27 1 0 -0.423025 -3.264366 -0.184593 28 1 0 1.773178 1.995250 -0.356232 29 1 0 -1.181217 3.069176 0.217484 30 1 0 -5.189971 -0.940425 -0.096620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0712069 0.3592738 0.2793305 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1134.6170704627 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.949702134 A.U. after 15 cycles Convg = 0.4117D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007655058 RMS 0.000939998 Step number 11 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 1.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00100 0.00285 0.00520 0.00743 0.01147 Eigenvalues --- 0.01193 0.01331 0.01396 0.01513 0.01702 Eigenvalues --- 0.02303 0.02660 0.02857 0.03033 0.04142 Eigenvalues --- 0.04307 0.04592 0.04763 0.05013 0.05251 Eigenvalues --- 0.05349 0.05416 0.06003 0.06068 0.06123 Eigenvalues --- 0.06610 0.06965 0.07347 0.07398 0.07975 Eigenvalues --- 0.08107 0.09236 0.11158 0.11694 0.12625 Eigenvalues --- 0.13659 0.14119 0.15076 0.15672 0.15893 Eigenvalues --- 0.16012 0.16013 0.16039 0.16111 0.16250 Eigenvalues --- 0.16889 0.17897 0.18722 0.19330 0.19939 Eigenvalues --- 0.22153 0.24491 0.24705 0.25797 0.26398 Eigenvalues --- 0.27008 0.27614 0.28396 0.34120 0.34206 Eigenvalues --- 0.34230 0.34280 0.34356 0.34507 0.34552 Eigenvalues --- 0.34580 0.34613 0.34794 0.37032 0.37698 Eigenvalues --- 0.39195 0.40701 0.41404 0.41594 0.42242 Eigenvalues --- 0.44662 0.50666 0.51252 0.51336 0.51423 Eigenvalues --- 0.59119 0.63309 0.82605 0.972951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.265 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.49918 -0.49918 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.05173870 RMS(Int)= 0.00179137 Iteration 2 RMS(Cart)= 0.00226695 RMS(Int)= 0.00005624 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00005607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005607 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90586 0.00028 0.00030 0.00240 0.00270 2.90856 R2 2.64860 -0.00057 0.00012 0.00008 0.00020 2.64880 R3 2.64909 0.00126 0.00026 0.00292 0.00319 2.65228 R4 2.09755 -0.00049 -0.00012 -0.00219 -0.00232 2.09523 R5 2.90690 -0.00062 0.00338 0.00648 0.00985 2.91676 R6 2.77906 0.00014 0.00300 0.00463 0.00763 2.78669 R7 2.07415 -0.00007 0.00025 0.00044 0.00069 2.07484 R8 2.90906 -0.00020 0.00026 0.00005 0.00029 2.90935 R9 2.66515 0.00124 0.00054 -0.00008 0.00047 2.66562 R10 2.08758 -0.00004 -0.00014 -0.00010 -0.00024 2.08733 R11 2.88924 0.00045 0.00043 0.00133 0.00176 2.89100 R12 2.67685 0.00018 0.00127 0.00008 0.00135 2.67820 R13 2.08442 0.00007 0.00001 -0.00004 -0.00004 2.08438 R14 2.86480 -0.00016 -0.00017 0.00004 -0.00013 2.86467 R15 2.71895 -0.00046 -0.00050 -0.00373 -0.00421 2.71474 R16 2.08082 0.00011 0.00003 0.00038 0.00042 2.08124 R17 2.68874 0.00006 0.00003 -0.00074 -0.00071 2.68803 R18 2.08080 0.00013 -0.00004 0.00045 0.00040 2.08121 R19 2.07584 0.00009 0.00009 0.00001 0.00010 2.07594 R20 2.85667 0.00324 0.00271 0.00873 0.01144 2.86810 R21 2.55110 0.00766 0.00461 0.01611 0.02072 2.57181 R22 2.34237 -0.00424 -0.00195 -0.00661 -0.00856 2.33381 R23 2.06701 0.00030 0.00076 0.00078 0.00153 2.06854 R24 2.06772 0.00004 -0.00024 0.00011 -0.00013 2.06759 R25 2.06828 -0.00025 -0.00040 -0.00105 -0.00145 2.06683 R26 1.90892 0.00219 0.00131 0.00477 0.00608 1.91499 R27 1.83762 -0.00042 -0.00041 -0.00091 -0.00132 1.83630 R28 1.86055 0.00012 -0.00092 -0.00061 -0.00153 1.85902 R29 1.84030 -0.00024 0.00008 -0.00083 -0.00076 1.83954 R30 1.83087 -0.00014 -0.00013 -0.00021 -0.00033 1.83054 A1 1.89045 -0.00007 -0.00252 -0.00237 -0.00484 1.88561 A2 1.94856 -0.00020 0.00061 -0.00060 -0.00008 1.94848 A3 1.89577 0.00017 -0.00025 0.00224 0.00198 1.89775 A4 1.89909 0.00024 0.00032 -0.00201 -0.00167 1.89742 A5 1.92580 0.00032 0.00126 0.00297 0.00422 1.93002 A6 1.90430 -0.00044 0.00061 -0.00016 0.00046 1.90477 A7 1.87239 0.00022 -0.00136 0.00203 0.00058 1.87297 A8 1.86825 0.00081 -0.00585 -0.00510 -0.01087 1.85738 A9 1.89229 0.00008 -0.00013 -0.00072 -0.00081 1.89149 A10 2.00538 -0.00096 0.00601 0.00059 0.00661 2.01199 A11 1.91437 -0.00047 -0.00108 -0.00478 -0.00589 1.90848 A12 1.90750 0.00040 0.00198 0.00775 0.00968 1.91717 A13 1.91321 0.00031 0.00154 0.00629 0.00769 1.92090 A14 2.02002 -0.00172 0.00110 -0.00807 -0.00690 2.01312 A15 1.88221 0.00015 -0.00080 0.00070 -0.00010 1.88211 A16 1.83752 0.00085 -0.00426 -0.00430 -0.00850 1.82902 A17 1.88648 -0.00011 -0.00060 0.00077 0.00020 1.88668 A18 1.92060 0.00061 0.00289 0.00509 0.00796 1.92856 A19 1.94910 -0.00014 0.00177 0.00203 0.00370 1.95280 A20 1.91492 -0.00001 0.00005 -0.00060 -0.00052 1.91440 A21 1.86562 0.00037 -0.00094 0.00300 0.00209 1.86771 A22 1.91052 0.00020 0.00024 -0.00384 -0.00355 1.90697 A23 1.89204 -0.00053 -0.00097 -0.00103 -0.00200 1.89004 A24 1.93133 0.00010 -0.00019 0.00062 0.00041 1.93175 A25 1.97271 -0.00007 0.00036 -0.00119 -0.00079 1.97191 A26 1.88281 -0.00000 -0.00055 -0.00098 -0.00162 1.88120 A27 1.91710 -0.00006 -0.00088 -0.00145 -0.00232 1.91478 A28 1.88842 -0.00025 0.00067 -0.00005 0.00066 1.88908 A29 1.89303 -0.00001 -0.00094 -0.00032 -0.00128 1.89175 A30 1.90893 0.00042 0.00144 0.00423 0.00569 1.91462 A31 1.89170 -0.00047 -0.00087 -0.00211 -0.00298 1.88872 A32 1.90169 -0.00034 -0.00223 -0.00270 -0.00493 1.89676 A33 1.88033 -0.00016 0.00056 -0.00040 0.00016 1.88049 A34 1.94592 0.00043 0.00021 0.00188 0.00208 1.94799 A35 1.95017 0.00047 0.00205 0.00286 0.00491 1.95507 A36 1.89244 0.00003 0.00019 0.00025 0.00043 1.89287 A37 2.03475 -0.00007 -0.00229 -0.00734 -0.00968 2.02507 A38 2.09850 0.00173 -0.00148 0.00084 -0.00069 2.09781 A39 2.14971 -0.00166 0.00366 0.00687 0.01048 2.16019 A40 1.89788 0.00007 0.00128 -0.00133 -0.00005 1.89783 A41 1.89549 0.00020 0.00016 0.00226 0.00243 1.89791 A42 1.98986 -0.00032 -0.00125 -0.00292 -0.00417 1.98569 A43 1.87511 -0.00028 -0.00115 -0.00213 -0.00327 1.87183 A44 1.90089 0.00010 -0.00043 0.00090 0.00046 1.90135 A45 1.90135 0.00023 0.00137 0.00320 0.00457 1.90592 A46 2.15584 -0.00059 0.00815 0.01316 0.02101 2.17685 A47 1.99615 -0.00002 -0.00785 -0.01896 -0.02711 1.96904 A48 2.04013 0.00076 -0.00660 -0.00657 -0.01353 2.02659 A49 1.85625 0.00080 0.00123 0.00628 0.00752 1.86377 A50 1.90407 -0.00179 -0.00166 -0.01359 -0.01525 1.88882 A51 1.82953 0.00057 0.00429 0.00271 0.00700 1.83653 A52 1.96763 -0.00026 -0.00227 -0.00500 -0.00736 1.96027 A53 1.87589 0.00024 0.00041 0.00088 0.00129 1.87718 D1 3.11848 -0.00029 0.00019 -0.01148 -0.01132 3.10716 D2 -1.00369 -0.00084 0.00319 -0.01256 -0.00937 -1.01306 D3 1.05222 0.00011 0.00228 -0.00656 -0.00425 1.04797 D4 1.02783 -0.00041 0.00106 -0.00710 -0.00609 1.02174 D5 -3.09433 -0.00096 0.00406 -0.00818 -0.00414 -3.09847 D6 -1.03843 -0.00001 0.00315 -0.00218 0.00098 -1.03745 D7 -1.07275 0.00015 0.00009 -0.00799 -0.00792 -1.08066 D8 1.08827 -0.00040 0.00309 -0.00907 -0.00597 1.08231 D9 -3.13901 0.00055 0.00218 -0.00307 -0.00085 -3.13986 D10 -2.93840 -0.00028 -0.00744 -0.04050 -0.04793 -2.98633 D11 -0.81701 -0.00043 -0.00804 -0.04386 -0.05192 -0.86893 D12 1.27174 -0.00063 -0.00634 -0.04352 -0.04985 1.22189 D13 -1.13852 0.00005 -0.00609 -0.01187 -0.01789 -1.15641 D14 3.05912 0.00011 -0.00354 -0.00726 -0.01076 3.04835 D15 0.95705 -0.00016 -0.00562 -0.00957 -0.01517 0.94189 D16 -0.92599 0.00017 0.00496 0.01931 0.02428 -0.90171 D17 -3.00027 -0.00001 0.00860 0.02562 0.03423 -2.96605 D18 1.12392 0.00029 0.00465 0.02408 0.02871 1.15263 D19 -3.00063 -0.00041 0.00960 0.02395 0.03355 -2.96708 D20 1.20827 -0.00059 0.01323 0.03026 0.04350 1.25177 D21 -0.95072 -0.00029 0.00928 0.02872 0.03798 -0.91274 D22 1.12591 0.00014 0.00345 0.01703 0.02049 1.14641 D23 -0.94837 -0.00004 0.00708 0.02335 0.03044 -0.91793 D24 -3.10736 0.00026 0.00313 0.02180 0.02493 -3.08244 D25 2.92400 0.00165 0.01038 0.06675 0.07725 3.00124 D26 0.24328 0.00108 0.02797 0.09868 0.12663 0.36991 D27 -1.28223 0.00191 0.00827 0.06609 0.07434 -1.20790 D28 2.32024 0.00134 0.02586 0.09802 0.12372 2.44395 D29 0.87806 0.00090 0.01273 0.06634 0.07918 0.95725 D30 -1.80265 0.00033 0.03032 0.09826 0.12856 -1.67409 D31 0.95003 -0.00008 -0.00525 -0.01684 -0.02215 0.92788 D32 3.07161 0.00007 -0.00374 -0.02076 -0.02453 3.04707 D33 -1.11663 0.00041 -0.00449 -0.01858 -0.02309 -1.13972 D34 3.13383 -0.00146 -0.00568 -0.02565 -0.03137 3.10246 D35 -1.02778 -0.00130 -0.00418 -0.02956 -0.03376 -1.06154 D36 1.06717 -0.00096 -0.00493 -0.02738 -0.03232 1.03485 D37 -1.09720 -0.00036 -0.00481 -0.02159 -0.02642 -1.12362 D38 1.02437 -0.00021 -0.00330 -0.02551 -0.02881 0.99557 D39 3.11932 0.00013 -0.00405 -0.02333 -0.02737 3.09195 D40 -0.43076 0.00057 -0.02668 -0.08140 -0.10809 -0.53885 D41 -2.54622 0.00062 -0.02620 -0.08130 -0.10750 -2.65372 D42 1.70804 -0.00002 -0.02461 -0.08234 -0.10695 1.60109 D43 -3.06696 -0.00002 0.00061 0.00069 0.00131 -3.06564 D44 -0.97987 -0.00038 0.00129 -0.00075 0.00057 -0.97930 D45 1.09952 0.00009 0.00220 0.00295 0.00515 1.10467 D46 1.09211 -0.00006 -0.00078 0.00274 0.00196 1.09407 D47 -3.10398 -0.00042 -0.00010 0.00130 0.00122 -3.10276 D48 -1.02460 0.00005 0.00081 0.00500 0.00579 -1.01880 D49 -1.01613 0.00002 -0.00010 0.00490 0.00478 -1.01135 D50 1.07096 -0.00034 0.00058 0.00346 0.00404 1.07500 D51 -3.13284 0.00013 0.00149 0.00716 0.00861 -3.12423 D52 0.85718 -0.00023 -0.00631 -0.03042 -0.03669 0.82049 D53 3.00174 -0.00028 -0.00392 -0.03080 -0.03475 2.96699 D54 -1.19724 -0.00075 -0.00508 -0.03410 -0.03919 -1.23643 D55 -3.00212 -0.00004 -0.00209 0.00876 0.00664 -2.99547 D56 1.16058 -0.00007 -0.00047 0.00936 0.00886 1.16944 D57 -0.88911 0.00016 0.00019 0.01074 0.01091 -0.87820 D58 1.19720 0.00017 -0.00207 0.01074 0.00871 1.20591 D59 -0.92328 0.00015 -0.00045 0.01135 0.01092 -0.91236 D60 -2.97297 0.00038 0.00021 0.01273 0.01297 -2.96000 D61 -0.87186 -0.00017 -0.00364 0.00591 0.00227 -0.86958 D62 -2.99234 -0.00020 -0.00202 0.00651 0.00449 -2.98785 D63 1.24115 0.00003 -0.00135 0.00789 0.00654 1.24769 D64 1.07731 0.00041 0.00316 0.01460 0.01772 1.09503 D65 -3.06618 0.00017 0.00366 0.01255 0.01619 -3.04999 D66 -1.00726 0.00024 0.00372 0.01450 0.01823 -0.98903 D67 3.11696 0.00006 0.00075 -0.00141 -0.00066 3.11630 D68 -1.07318 -0.00040 -0.00244 -0.00496 -0.00741 -1.08059 D69 1.04768 0.00028 -0.00060 -0.00128 -0.00187 1.04580 D70 -2.07562 0.00012 0.00342 -0.01608 -0.01267 -2.08830 D71 2.17218 0.00030 0.00400 -0.01407 -0.01008 2.16210 D72 0.04886 0.00008 0.00296 -0.01787 -0.01492 0.03394 D73 1.04405 -0.00027 -0.00928 0.00292 -0.00636 1.03769 D74 -0.99133 -0.00009 -0.00871 0.00493 -0.00377 -0.99510 D75 -3.11465 -0.00031 -0.00975 0.00113 -0.00861 -3.12326 D76 -2.91769 0.00066 0.00235 0.03123 0.03360 -2.88409 D77 -0.24759 0.00105 -0.01581 -0.00423 -0.02008 -0.26767 D78 0.24653 0.00102 0.01545 0.01171 0.02720 0.27373 D79 2.91663 0.00141 -0.00271 -0.02375 -0.02648 2.89015 Item Value Threshold Converged? Maximum Force 0.007655 0.002500 NO RMS Force 0.000940 0.001667 YES Maximum Displacement 0.292742 0.010000 NO RMS Displacement 0.051482 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539142 0.000000 3 C 2.482993 1.543480 0.000000 4 C 2.830763 2.526401 1.539562 0.000000 5 C 2.358983 2.935156 2.542975 1.529853 0.000000 6 C 3.668050 4.322224 3.902703 2.539580 1.515919 7 C 3.729644 2.512603 3.248526 4.689541 5.372280 8 C 4.782907 3.839958 4.692796 6.144315 6.685015 9 N 2.413864 1.474653 2.549670 3.868387 4.252518 10 O 1.401683 2.381112 3.713524 4.120846 3.577134 11 O 3.776360 2.497189 1.410583 2.338616 3.720965 12 O 4.106755 3.770807 2.418457 1.417241 2.404059 13 O 1.403526 2.435588 2.863098 2.397241 1.436577 14 O 4.093009 5.127264 4.922698 3.757334 2.381062 15 O 4.370936 2.909344 3.210521 4.596001 5.587492 16 H 1.108748 2.166663 2.713144 3.170267 2.563782 17 H 2.154033 1.097957 2.170426 2.803841 3.330733 18 H 2.735852 2.155655 1.104570 2.155671 2.801034 19 H 3.223388 2.767082 2.140221 1.103008 2.148555 20 H 2.600098 3.316116 2.812656 2.165603 1.101344 21 H 3.919428 4.447918 4.205226 2.829276 2.140131 22 H 4.469167 4.903010 4.148600 2.681300 2.125994 23 H 5.518189 4.526344 5.102528 6.622282 7.255097 24 H 5.428776 4.425893 5.364098 6.750987 7.350580 25 H 4.619164 4.013872 5.038879 6.426018 6.722648 26 H 2.404820 2.088195 3.347080 4.513043 4.587896 27 H 1.922423 3.218459 4.392593 4.558780 3.701070 28 H 3.970637 2.498095 1.955843 3.162884 4.424618 29 H 4.569031 3.906154 2.435069 1.918537 3.222038 30 H 5.010591 5.999845 5.747507 4.465340 3.220993 6 7 8 9 10 6 C 0.000000 7 C 6.799407 0.000000 8 C 8.135365 1.517734 0.000000 9 N 5.702849 1.360946 2.443047 0.000000 10 O 4.661450 3.965894 4.695887 2.737462 0.000000 11 O 4.875543 3.292261 4.768323 3.169943 4.858202 12 O 2.954381 5.626374 7.078944 4.949885 5.458270 13 O 2.392642 4.901377 6.080876 3.675419 2.279692 14 O 1.422445 7.601780 8.810299 6.375886 4.872050 15 O 6.932451 1.234997 2.390440 2.290397 4.803861 16 H 3.932524 3.989624 4.913077 2.656134 2.070444 17 H 4.489049 2.804586 4.128512 2.116473 2.618037 18 H 4.221444 3.482792 4.761234 2.734312 4.016298 19 H 2.753861 4.878288 6.363508 4.182508 4.293981 20 H 2.136432 5.556111 6.769458 4.391527 3.861346 21 H 1.101328 6.918160 8.275652 5.892599 4.726601 22 H 1.098538 7.274944 8.668611 6.275147 5.595397 23 H 8.738918 2.137542 1.094626 3.147746 5.593457 24 H 8.740678 2.137232 1.094123 3.172579 5.186826 25 H 8.172404 2.199543 1.093720 2.565704 4.324690 26 H 6.005082 2.023172 2.531833 1.013370 2.275643 27 H 4.572568 4.913948 5.581426 3.654510 0.971729 28 H 5.662513 2.518821 3.954008 2.751747 4.848064 29 H 3.866559 5.396046 6.858051 4.948254 5.892136 30 H 1.947527 8.494642 9.729342 7.291513 5.729482 11 12 13 14 15 11 O 0.000000 12 O 2.741767 0.000000 13 O 4.116754 3.640557 0.000000 14 O 6.062763 4.168936 2.860113 0.000000 15 O 2.724445 5.369918 5.324512 7.917690 0.000000 16 H 4.080461 4.197939 2.054120 4.164057 4.724302 17 H 2.720135 4.119306 2.679365 5.399223 2.971665 18 H 2.073897 2.632280 3.274901 5.051339 3.616106 19 H 2.538262 2.080707 2.638812 4.086380 4.650353 20 H 4.073055 2.649781 2.084074 2.534311 5.878681 21 H 5.030978 3.427961 2.565518 2.095294 6.979735 22 H 4.925276 2.530278 3.325024 2.098032 7.271914 23 H 5.031463 7.387716 6.816195 9.438659 2.700357 24 H 5.297031 7.739638 6.656402 9.465139 2.685322 25 H 5.388778 7.434300 5.988907 8.680811 3.306484 26 H 4.141010 5.661757 3.781771 6.477051 3.147846 27 H 5.628676 5.847186 2.363008 4.505472 5.763506 28 H 0.983751 3.714423 4.562848 6.795308 1.771554 29 H 2.232104 0.973442 4.301657 5.122973 4.949422 30 H 6.801640 4.731837 3.718409 0.968679 8.756922 16 17 18 19 20 16 H 0.000000 17 H 3.065941 0.000000 18 H 2.497388 3.065314 0.000000 19 H 3.856000 2.591921 3.048072 0.000000 20 H 2.308782 3.986155 2.619934 3.064993 0.000000 21 H 4.450090 4.341111 4.763920 2.594576 3.040826 22 H 4.624179 5.109551 4.388528 2.963976 2.514844 23 H 5.496207 4.928351 5.009846 6.934407 7.234309 24 H 5.724330 4.458626 5.599662 6.809289 7.559671 25 H 4.644680 4.406426 5.004293 6.718226 6.723091 26 H 2.551029 2.675316 3.415827 4.847778 4.650677 27 H 2.361409 3.459295 4.615203 4.761849 3.913998 28 H 4.311971 2.641838 2.536366 3.264280 4.763940 29 H 4.697749 4.194005 2.709957 2.358933 3.480797 30 H 5.129061 6.184006 5.921583 4.670522 3.431995 21 22 23 24 25 21 H 0.000000 22 H 1.784831 0.000000 23 H 8.962129 9.175340 0.000000 24 H 8.757998 9.303641 1.762256 0.000000 25 H 8.360650 8.792970 1.780891 1.783385 0.000000 26 H 6.210399 6.693785 3.342570 3.253299 2.216572 27 H 4.667179 5.580590 6.461399 6.083559 5.110877 28 H 5.760724 5.816584 4.201449 4.409596 4.687489 29 H 4.209685 3.444662 7.080119 7.474796 7.343956 30 H 2.346561 2.338598 10.368941 10.354486 9.617297 26 27 28 29 30 26 H 0.000000 27 H 3.125863 0.000000 28 H 3.763974 5.714854 0.000000 29 H 5.778180 6.403386 3.204517 0.000000 30 H 7.407657 5.320817 7.572133 5.680289 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205560 -1.395670 0.173688 2 6 0 0.765324 -0.279951 -0.252358 3 6 0 0.186786 1.054452 0.264355 4 6 0 -1.281333 1.199260 -0.175994 5 6 0 -2.119086 -0.016987 0.223213 6 6 0 -3.543997 0.051687 -0.289546 7 6 0 3.248782 0.000657 0.006239 8 6 0 4.526079 -0.728620 0.380650 9 7 0 2.086036 -0.646406 0.291731 10 8 0 0.282381 -2.610363 -0.327459 11 8 0 0.824102 2.216323 -0.218997 12 8 0 -1.841521 2.364032 0.405440 13 8 0 -1.495070 -1.182934 -0.337968 14 8 0 -4.279115 -1.016222 0.295707 15 8 0 3.301877 1.121461 -0.509705 16 1 0 -0.253736 -1.422113 1.281073 17 1 0 0.807177 -0.257798 -1.349294 18 1 0 0.213063 1.029709 1.368335 19 1 0 -1.282288 1.274157 -1.276455 20 1 0 -2.148584 -0.103610 1.320749 21 1 0 -3.527331 -0.021644 -1.388303 22 1 0 -3.952497 1.033153 -0.012709 23 1 0 5.082300 -0.117609 1.098626 24 1 0 5.149512 -0.827177 -0.513063 25 1 0 4.357724 -1.719132 0.812815 26 1 0 2.165086 -1.635198 0.498994 27 1 0 -0.409376 -3.275354 -0.174100 28 1 0 1.770807 2.003256 -0.380605 29 1 0 -1.184803 3.066467 0.254128 30 1 0 -5.192500 -0.949618 -0.019937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0683208 0.3579495 0.2777289 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1133.0668920700 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.950350722 A.U. after 12 cycles Convg = 0.6630D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004478652 RMS 0.000799722 Step number 12 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 3.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00077 0.00284 0.00523 0.00738 0.01035 Eigenvalues --- 0.01148 0.01348 0.01396 0.01517 0.01776 Eigenvalues --- 0.02308 0.02697 0.02814 0.03054 0.04071 Eigenvalues --- 0.04323 0.04588 0.04787 0.04977 0.05259 Eigenvalues --- 0.05368 0.05472 0.06006 0.06081 0.06129 Eigenvalues --- 0.06580 0.06973 0.07409 0.07555 0.07963 Eigenvalues --- 0.08104 0.09234 0.11162 0.11711 0.12630 Eigenvalues --- 0.13646 0.14021 0.15076 0.15830 0.15992 Eigenvalues --- 0.16010 0.16016 0.16102 0.16225 0.16645 Eigenvalues --- 0.16877 0.17901 0.18678 0.19381 0.19913 Eigenvalues --- 0.22191 0.24309 0.24605 0.25794 0.26400 Eigenvalues --- 0.26974 0.27750 0.28394 0.34117 0.34209 Eigenvalues --- 0.34230 0.34266 0.34358 0.34519 0.34556 Eigenvalues --- 0.34585 0.34621 0.34796 0.36897 0.37866 Eigenvalues --- 0.39378 0.40682 0.41420 0.41566 0.42240 Eigenvalues --- 0.44517 0.51061 0.51246 0.51343 0.51420 Eigenvalues --- 0.58440 0.63304 0.95025 1.100561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.219 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.21744 -0.15492 -0.06252 Cosine: 0.982 > 0.840 Length: 1.011 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.06152453 RMS(Int)= 0.00342019 Iteration 2 RMS(Cart)= 0.00399920 RMS(Int)= 0.00011125 Iteration 3 RMS(Cart)= 0.00003117 RMS(Int)= 0.00010876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010876 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90856 -0.00039 0.00062 -0.00012 0.00050 2.90905 R2 2.64880 -0.00056 0.00006 0.00131 0.00137 2.65016 R3 2.65228 0.00009 0.00073 -0.00176 -0.00102 2.65126 R4 2.09523 -0.00032 -0.00052 -0.00139 -0.00190 2.09333 R5 2.91676 -0.00209 0.00257 0.00378 0.00633 2.92308 R6 2.78669 -0.00280 0.00204 0.00487 0.00690 2.79359 R7 2.07484 -0.00010 0.00018 0.00040 0.00058 2.07542 R8 2.90935 -0.00029 0.00010 -0.00118 -0.00110 2.90825 R9 2.66562 0.00167 0.00017 -0.00038 -0.00021 2.66540 R10 2.08733 0.00006 -0.00007 0.00133 0.00126 2.08859 R11 2.89100 0.00010 0.00044 -0.00147 -0.00103 2.88998 R12 2.67820 -0.00020 0.00045 0.00015 0.00060 2.67880 R13 2.08438 -0.00011 -0.00001 -0.00066 -0.00067 2.08372 R14 2.86467 0.00027 -0.00005 0.00069 0.00064 2.86531 R15 2.71474 -0.00005 -0.00098 -0.00060 -0.00156 2.71318 R16 2.08124 0.00003 0.00009 -0.00008 0.00001 2.08125 R17 2.68803 0.00007 -0.00015 0.00007 -0.00008 2.68795 R18 2.08121 0.00006 0.00008 0.00019 0.00028 2.08148 R19 2.07594 0.00001 0.00003 -0.00003 0.00001 2.07594 R20 2.86810 0.00040 0.00283 0.00203 0.00485 2.87295 R21 2.57181 -0.00109 0.00508 0.00215 0.00724 2.57905 R22 2.33381 -0.00060 -0.00211 -0.00099 -0.00309 2.33071 R23 2.06854 -0.00018 0.00043 -0.00015 0.00028 2.06882 R24 2.06759 0.00003 -0.00006 0.00006 -0.00000 2.06759 R25 2.06683 0.00004 -0.00037 -0.00026 -0.00062 2.06621 R26 1.91499 -0.00001 0.00148 0.00204 0.00353 1.91852 R27 1.83630 0.00003 -0.00034 -0.00015 -0.00049 1.83581 R28 1.85902 0.00155 -0.00045 0.00396 0.00351 1.86253 R29 1.83954 -0.00003 -0.00016 -0.00019 -0.00034 1.83920 R30 1.83054 0.00005 -0.00009 0.00002 -0.00007 1.83047 A1 1.88561 0.00012 -0.00137 -0.00355 -0.00488 1.88073 A2 1.94848 -0.00040 0.00006 0.00420 0.00419 1.95267 A3 1.89775 0.00005 0.00040 -0.00208 -0.00169 1.89606 A4 1.89742 0.00056 -0.00032 0.00237 0.00207 1.89949 A5 1.93002 0.00003 0.00108 -0.00009 0.00097 1.93100 A6 1.90477 -0.00036 0.00018 -0.00085 -0.00066 1.90411 A7 1.87297 0.00096 -0.00005 -0.00018 -0.00029 1.87268 A8 1.85738 0.00125 -0.00310 -0.01759 -0.02060 1.83678 A9 1.89149 -0.00023 -0.00019 0.00119 0.00106 1.89255 A10 2.01199 -0.00214 0.00219 0.00571 0.00782 2.01981 A11 1.90848 -0.00004 -0.00142 0.00027 -0.00121 1.90727 A12 1.91717 0.00033 0.00235 0.00969 0.01196 1.92914 A13 1.92090 -0.00020 0.00187 0.00126 0.00305 1.92395 A14 2.01312 -0.00110 -0.00136 0.00818 0.00683 2.01995 A15 1.88211 0.00034 -0.00012 -0.00407 -0.00422 1.87789 A16 1.82902 0.00114 -0.00238 -0.01479 -0.01711 1.81191 A17 1.88668 -0.00006 -0.00003 -0.00184 -0.00182 1.88486 A18 1.92856 -0.00006 0.00209 0.01067 0.01271 1.94127 A19 1.95280 -0.00003 0.00103 0.00361 0.00456 1.95736 A20 1.91440 -0.00025 -0.00011 -0.00095 -0.00103 1.91337 A21 1.86771 0.00023 0.00034 -0.00227 -0.00191 1.86580 A22 1.90697 0.00042 -0.00074 0.00000 -0.00070 1.90627 A23 1.89004 -0.00037 -0.00056 -0.00080 -0.00135 1.88869 A24 1.93175 -0.00000 0.00007 0.00039 0.00044 1.93218 A25 1.97191 -0.00008 -0.00013 -0.00050 -0.00060 1.97132 A26 1.88120 -0.00011 -0.00042 -0.00273 -0.00321 1.87799 A27 1.91478 0.00007 -0.00061 0.00111 0.00050 1.91528 A28 1.88908 -0.00005 0.00023 0.00059 0.00084 1.88992 A29 1.89175 0.00001 -0.00040 0.00085 0.00044 1.89218 A30 1.91462 0.00016 0.00142 0.00069 0.00212 1.91674 A31 1.88872 0.00021 -0.00076 0.00055 -0.00021 1.88851 A32 1.89676 0.00004 -0.00135 0.00023 -0.00113 1.89563 A33 1.88049 -0.00006 0.00010 -0.00053 -0.00043 1.88006 A34 1.94799 -0.00005 0.00048 0.00042 0.00090 1.94889 A35 1.95507 -0.00012 0.00132 -0.00028 0.00105 1.95612 A36 1.89287 -0.00001 0.00012 -0.00041 -0.00029 1.89258 A37 2.02507 0.00090 -0.00239 -0.00388 -0.00637 2.01871 A38 2.09781 0.00254 -0.00034 0.00027 -0.00017 2.09764 A39 2.16019 -0.00345 0.00274 0.00325 0.00588 2.16607 A40 1.89783 -0.00004 0.00015 -0.00015 -0.00000 1.89783 A41 1.89791 -0.00043 0.00055 -0.00216 -0.00161 1.89630 A42 1.98569 0.00030 -0.00106 0.00085 -0.00021 1.98548 A43 1.87183 0.00018 -0.00086 0.00008 -0.00077 1.87106 A44 1.90135 -0.00004 0.00005 -0.00001 0.00004 1.90138 A45 1.90592 0.00003 0.00117 0.00134 0.00250 1.90842 A46 2.17685 -0.00448 0.00559 0.00988 0.01479 2.19164 A47 1.96904 0.00242 -0.00688 -0.01989 -0.02750 1.94154 A48 2.02659 0.00196 -0.00377 -0.01607 -0.02065 2.00594 A49 1.86377 0.00005 0.00179 0.00148 0.00327 1.86705 A50 1.88882 0.00111 -0.00352 0.00548 0.00195 1.89077 A51 1.83653 -0.00039 0.00206 -0.00114 0.00092 1.83746 A52 1.96027 -0.00023 -0.00188 -0.00477 -0.00670 1.95357 A53 1.87718 0.00014 0.00033 0.00104 0.00137 1.87855 D1 3.10716 0.00048 -0.00244 -0.00138 -0.00387 3.10329 D2 -1.01306 -0.00081 -0.00164 -0.00479 -0.00642 -1.01948 D3 1.04797 0.00013 -0.00064 -0.00223 -0.00284 1.04512 D4 1.02174 -0.00005 -0.00119 -0.00454 -0.00579 1.01595 D5 -3.09847 -0.00133 -0.00039 -0.00795 -0.00834 -3.10681 D6 -1.03745 -0.00040 0.00061 -0.00539 -0.00476 -1.04221 D7 -1.08066 0.00061 -0.00171 -0.00474 -0.00648 -1.08714 D8 1.08231 -0.00067 -0.00091 -0.00815 -0.00903 1.07327 D9 -3.13986 0.00027 0.00009 -0.00559 -0.00545 3.13788 D10 -2.98633 -0.00026 -0.01135 -0.02833 -0.03967 -3.02600 D11 -0.86893 -0.00034 -0.01230 -0.02398 -0.03630 -0.90523 D12 1.22189 -0.00041 -0.01163 -0.02359 -0.03521 1.18668 D13 -1.15641 0.00041 -0.00465 -0.00589 -0.01049 -1.16690 D14 3.04835 0.00015 -0.00278 -0.00558 -0.00834 3.04001 D15 0.94189 -0.00001 -0.00400 -0.00640 -0.01038 0.93150 D16 -0.90171 -0.00003 0.00590 0.01318 0.01909 -0.88262 D17 -2.96605 -0.00062 0.00852 0.02591 0.03443 -2.93162 D18 1.15263 -0.00003 0.00683 0.00931 0.01613 1.16876 D19 -2.96708 -0.00099 0.00850 0.03205 0.04056 -2.92652 D20 1.25177 -0.00157 0.01112 0.04478 0.05590 1.30767 D21 -0.91274 -0.00098 0.00942 0.02818 0.03760 -0.87513 D22 1.14641 0.00020 0.00489 0.01464 0.01954 1.16595 D23 -0.91793 -0.00038 0.00751 0.02736 0.03488 -0.88305 D24 -3.08244 0.00021 0.00581 0.01077 0.01658 -3.06585 D25 3.00124 0.00109 0.01810 0.07349 0.09171 3.09295 D26 0.36991 0.00048 0.03104 0.13493 0.16587 0.53578 D27 -1.20790 0.00191 0.01720 0.06432 0.08153 -1.12637 D28 2.44395 0.00130 0.03014 0.12576 0.15570 2.59965 D29 0.95725 0.00050 0.01881 0.07688 0.09588 1.05313 D30 -1.67409 -0.00011 0.03175 0.13832 0.17005 -1.50404 D31 0.92788 -0.00010 -0.00547 -0.00649 -0.01201 0.91587 D32 3.04707 0.00024 -0.00580 -0.00474 -0.01057 3.03650 D33 -1.13972 0.00023 -0.00558 -0.00614 -0.01175 -1.15148 D34 3.10246 -0.00083 -0.00753 -0.00513 -0.01270 3.08976 D35 -1.06154 -0.00049 -0.00786 -0.00338 -0.01126 -1.07280 D36 1.03485 -0.00050 -0.00764 -0.00479 -0.01244 1.02241 D37 -1.12362 -0.00035 -0.00635 -0.00123 -0.00757 -1.13120 D38 0.99557 -0.00001 -0.00668 0.00052 -0.00614 0.98943 D39 3.09195 -0.00002 -0.00646 -0.00089 -0.00732 3.08464 D40 -0.53885 -0.00047 -0.02684 -0.17934 -0.20626 -0.74511 D41 -2.65372 -0.00037 -0.02666 -0.17525 -0.20191 -2.85564 D42 1.60109 -0.00089 -0.02634 -0.17012 -0.19637 1.40472 D43 -3.06564 -0.00007 0.00036 -0.00263 -0.00226 -3.06791 D44 -0.97930 -0.00026 0.00029 -0.00402 -0.00372 -0.98302 D45 1.10467 -0.00009 0.00139 -0.00417 -0.00277 1.10189 D46 1.09407 -0.00003 0.00033 -0.00381 -0.00348 1.09059 D47 -3.10276 -0.00021 0.00025 -0.00520 -0.00494 -3.10771 D48 -1.01880 -0.00004 0.00136 -0.00535 -0.00399 -1.02280 D49 -1.01135 -0.00004 0.00103 -0.00381 -0.00279 -1.01414 D50 1.07500 -0.00023 0.00095 -0.00520 -0.00425 1.07075 D51 -3.12423 -0.00006 0.00206 -0.00535 -0.00330 -3.12753 D52 0.82049 -0.00000 -0.00877 -0.00363 -0.01237 0.80812 D53 2.96699 0.00007 -0.00805 0.00025 -0.00782 2.95917 D54 -1.23643 -0.00013 -0.00916 -0.00049 -0.00965 -1.24609 D55 -2.99547 -0.00002 0.00118 0.00338 0.00454 -2.99093 D56 1.16944 -0.00011 0.00187 0.00240 0.00425 1.17369 D57 -0.87820 -0.00008 0.00240 0.00305 0.00543 -0.87277 D58 1.20591 0.00020 0.00163 0.00670 0.00835 1.21426 D59 -0.91236 0.00011 0.00232 0.00572 0.00806 -0.90430 D60 -2.96000 0.00014 0.00285 0.00637 0.00924 -2.95076 D61 -0.86958 0.00003 0.00004 0.00506 0.00510 -0.86449 D62 -2.98785 -0.00006 0.00072 0.00408 0.00480 -2.98305 D63 1.24769 -0.00003 0.00125 0.00473 0.00598 1.25368 D64 1.09503 0.00020 0.00425 0.00668 0.01091 1.10594 D65 -3.04999 0.00001 0.00398 0.00480 0.00877 -3.04121 D66 -0.98903 0.00009 0.00443 0.00656 0.01099 -0.97804 D67 3.11630 -0.00006 -0.00005 -0.00270 -0.00275 3.11355 D68 -1.08059 0.00009 -0.00192 -0.00181 -0.00373 -1.08432 D69 1.04580 -0.00004 -0.00048 -0.00223 -0.00271 1.04309 D70 -2.08830 0.00023 -0.00233 0.00034 -0.00201 -2.09031 D71 2.16210 0.00028 -0.00169 0.00151 -0.00021 2.16189 D72 0.03394 0.00035 -0.00287 0.00079 -0.00211 0.03183 D73 1.03769 -0.00046 -0.00255 -0.02409 -0.02661 1.01108 D74 -0.99510 -0.00042 -0.00191 -0.02292 -0.02481 -1.01990 D75 -3.12326 -0.00034 -0.00309 -0.02364 -0.02671 3.13322 D76 -2.88409 -0.00018 0.00760 0.01578 0.02332 -2.86077 D77 -0.26767 0.00048 -0.00635 -0.04811 -0.05446 -0.32213 D78 0.27373 0.00047 0.00785 0.04121 0.04907 0.32280 D79 2.89015 0.00114 -0.00610 -0.02268 -0.02871 2.86143 Item Value Threshold Converged? Maximum Force 0.004479 0.002500 NO RMS Force 0.000800 0.001667 YES Maximum Displacement 0.362501 0.010000 NO RMS Displacement 0.061706 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539405 0.000000 3 C 2.485638 1.546829 0.000000 4 C 2.825741 2.531367 1.538980 0.000000 5 C 2.352541 2.938330 2.545955 1.529310 0.000000 6 C 3.664225 4.328813 3.904465 2.538904 1.516256 7 C 3.727954 2.528893 3.241783 4.700464 5.368112 8 C 4.768989 3.847416 4.701134 6.156982 6.675189 9 N 2.398236 1.478305 2.561887 3.875444 4.243541 10 O 1.402407 2.377685 3.714505 4.118317 3.574125 11 O 3.778362 2.505349 1.410470 2.322610 3.710966 12 O 4.101245 3.774488 2.417351 1.417561 2.403266 13 O 1.402986 2.438825 2.865576 2.393338 1.435752 14 O 4.090731 5.133040 4.925621 3.756238 2.381125 15 O 4.386624 2.943578 3.177524 4.612062 5.592790 16 H 1.107741 2.164885 2.716470 3.160433 2.550221 17 H 2.155281 1.098265 2.172702 2.818250 3.343869 18 H 2.743639 2.155877 1.105235 2.154285 2.807271 19 H 3.219497 2.776080 2.138007 1.102655 2.146815 20 H 2.589317 3.312674 2.815772 2.165501 1.101351 21 H 3.916522 4.457512 4.207110 2.829745 2.139701 22 H 4.463327 4.906450 4.146297 2.677912 2.125970 23 H 5.486876 4.541977 5.128957 6.648579 7.237609 24 H 5.438465 4.430759 5.348958 6.754299 7.351641 25 H 4.591630 4.009028 5.057218 6.432709 6.704527 26 H 2.398005 2.074514 3.381534 4.525400 4.594759 27 H 1.925087 3.219489 4.399040 4.568060 3.710416 28 H 4.028429 2.573478 1.958415 3.186089 4.452526 29 H 4.563093 3.908620 2.429541 1.919330 3.220999 30 H 5.009505 6.007603 5.750374 4.464944 3.221641 6 7 8 9 10 6 C 0.000000 7 C 6.810066 0.000000 8 C 8.135186 1.520302 0.000000 9 N 5.698547 1.364775 2.443587 0.000000 10 O 4.663047 3.978045 4.679780 2.715120 0.000000 11 O 4.858014 3.335507 4.832036 3.217626 4.859364 12 O 2.950926 5.619803 7.084765 4.955431 5.455026 13 O 2.392986 4.915348 6.078025 3.667103 2.281532 14 O 1.422403 7.598611 8.792839 6.362370 4.875728 15 O 6.966050 1.233361 2.391258 2.295980 4.855471 16 H 3.919487 3.948412 4.872838 2.629560 2.070973 17 H 4.508850 2.867393 4.159925 2.128475 2.613313 18 H 4.225163 3.422439 4.733948 2.729239 4.021537 19 H 2.752855 4.927435 6.403856 4.202382 4.293547 20 H 2.137055 5.515792 6.730553 4.367116 3.852159 21 H 1.101474 6.956392 8.296675 5.897686 4.729773 22 H 1.098542 7.275901 8.665299 6.269966 5.594833 23 H 8.731544 2.139895 1.094773 3.149759 5.552602 24 H 8.756993 2.138293 1.094122 3.172857 5.214119 25 H 8.154496 2.201431 1.093390 2.562431 4.272540 26 H 6.002592 2.015306 2.517972 1.015237 2.210632 27 H 4.591593 4.911244 5.542753 3.620964 0.971469 28 H 5.697631 2.589456 4.032318 2.836375 4.926863 29 H 3.865137 5.392188 6.872114 4.958789 5.888363 30 H 1.948387 8.499306 9.718185 7.281444 5.735536 11 12 13 14 15 11 O 0.000000 12 O 2.728241 0.000000 13 O 4.105947 3.637549 0.000000 14 O 6.049692 4.163865 2.865580 0.000000 15 O 2.739612 5.343183 5.369043 7.933702 0.000000 16 H 4.089961 4.186384 2.052418 4.151187 4.671080 17 H 2.715989 4.132980 2.686695 5.417891 3.102795 18 H 2.083218 2.626730 3.285282 5.056998 3.486249 19 H 2.511265 2.081022 2.631121 4.085736 4.739869 20 H 4.071482 2.650969 2.084879 2.532603 5.823691 21 H 5.009293 3.426501 2.561793 2.095993 7.063971 22 H 4.902644 2.523546 3.324098 2.098721 7.283484 23 H 5.147006 7.409910 6.801450 9.398413 2.692291 24 H 5.309113 7.726140 6.677181 9.476003 2.693700 25 H 5.456953 7.447314 5.963077 8.647348 3.306533 26 H 4.186395 5.691922 3.763388 6.476653 3.141549 27 H 5.634436 5.853826 2.382797 4.524461 5.804675 28 H 0.985609 3.689044 4.624132 6.826491 1.803265 29 H 2.216786 0.973260 4.298417 5.118921 4.917528 30 H 6.786085 4.726376 3.724011 0.968643 8.786355 16 17 18 19 20 16 H 0.000000 17 H 3.065184 0.000000 18 H 2.507407 3.065312 0.000000 19 H 3.847783 2.612673 3.045801 0.000000 20 H 2.288909 3.991805 2.627043 3.063848 0.000000 21 H 4.438890 4.364804 4.767745 2.594849 3.040581 22 H 4.609499 5.126389 4.386994 2.959929 2.517618 23 H 5.423930 4.981071 4.983272 6.999378 7.175611 24 H 5.707440 4.489274 5.549943 6.842186 7.531797 25 H 4.615326 4.397739 5.014970 6.733631 6.692594 26 H 2.597587 2.608095 3.486145 4.837260 4.676677 27 H 2.351106 3.468502 4.620788 4.777844 3.909805 28 H 4.332946 2.761655 2.472891 3.331493 4.758889 29 H 4.685486 4.206718 2.694918 2.363703 3.479001 30 H 5.116533 6.206260 5.926085 4.671382 3.430564 21 22 23 24 25 21 H 0.000000 22 H 1.784765 0.000000 23 H 8.984377 9.169682 0.000000 24 H 8.798196 9.307630 1.761871 0.000000 25 H 8.349189 8.779922 1.780765 1.784699 0.000000 26 H 6.189818 6.700386 3.343322 3.224264 2.204117 27 H 4.692239 5.596588 6.387035 6.099200 5.031479 28 H 5.823821 5.827081 4.303302 4.450178 4.773200 29 H 4.212145 3.439619 7.122781 7.457630 7.367762 30 H 2.349721 2.339550 10.336442 10.373208 9.586041 26 27 28 29 30 26 H 0.000000 27 H 3.059901 0.000000 28 H 3.843139 5.791565 0.000000 29 H 5.809495 6.408710 3.160345 0.000000 30 H 7.404174 5.344012 7.606644 5.676597 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200897 -1.391759 0.141514 2 6 0 0.766079 -0.280133 -0.304593 3 6 0 0.191973 1.061742 0.207708 4 6 0 -1.288017 1.194990 -0.192712 5 6 0 -2.111608 -0.022182 0.230346 6 6 0 -3.550196 0.043501 -0.244190 7 6 0 3.253403 0.007216 0.050305 8 6 0 4.520447 -0.764235 0.383143 9 7 0 2.082697 -0.666552 0.245483 10 8 0 0.284013 -2.607743 -0.361469 11 8 0 0.789773 2.225054 -0.320272 12 8 0 -1.838461 2.359535 0.399172 13 8 0 -1.498662 -1.183907 -0.349376 14 8 0 -4.268614 -1.021451 0.366534 15 8 0 3.322085 1.179668 -0.326283 16 1 0 -0.231029 -1.411450 1.248669 17 1 0 0.796361 -0.266062 -1.402351 18 1 0 0.247251 1.049117 1.311487 19 1 0 -1.317418 1.265596 -1.292711 20 1 0 -2.111043 -0.108259 1.328328 21 1 0 -3.561942 -0.035499 -1.342764 22 1 0 -3.950692 1.026825 0.037717 23 1 0 5.061803 -0.228774 1.169746 24 1 0 5.164418 -0.777678 -0.501291 25 1 0 4.337491 -1.790315 0.713579 26 1 0 2.174599 -1.675867 0.305007 27 1 0 -0.386299 -3.283107 -0.165717 28 1 0 1.766033 2.090882 -0.338730 29 1 0 -1.185539 3.062811 0.236903 30 1 0 -5.191050 -0.956447 0.078168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0621442 0.3583651 0.2771626 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1132.4287704450 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.950443555 A.U. after 12 cycles Convg = 0.6794D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008006362 RMS 0.001443764 Step number 13 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.36D-01 RLast= 5.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00283 0.00497 0.00717 0.00847 Eigenvalues --- 0.01153 0.01363 0.01396 0.01517 0.01734 Eigenvalues --- 0.02380 0.02520 0.02839 0.03109 0.04022 Eigenvalues --- 0.04324 0.04598 0.04797 0.04944 0.05250 Eigenvalues --- 0.05368 0.05478 0.06047 0.06086 0.06131 Eigenvalues --- 0.06596 0.07000 0.07414 0.07592 0.07967 Eigenvalues --- 0.08114 0.09235 0.11150 0.11742 0.12873 Eigenvalues --- 0.13644 0.13998 0.14828 0.15792 0.15954 Eigenvalues --- 0.16007 0.16034 0.16092 0.16216 0.16771 Eigenvalues --- 0.17740 0.18262 0.18981 0.19759 0.19910 Eigenvalues --- 0.22191 0.24198 0.25296 0.25790 0.26642 Eigenvalues --- 0.27028 0.27835 0.28400 0.34115 0.34203 Eigenvalues --- 0.34239 0.34263 0.34362 0.34518 0.34557 Eigenvalues --- 0.34585 0.34621 0.34798 0.36723 0.37867 Eigenvalues --- 0.39464 0.41173 0.41412 0.41627 0.42239 Eigenvalues --- 0.44347 0.51116 0.51266 0.51387 0.51517 Eigenvalues --- 0.57813 0.63437 0.95386 0.984051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.892 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.02601901 RMS(Int)= 0.00035801 Iteration 2 RMS(Cart)= 0.00053402 RMS(Int)= 0.00011037 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00011037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90905 0.00047 0.00000 -0.00142 -0.00143 2.90762 R2 2.65016 -0.00047 0.00000 -0.00443 -0.00443 2.64573 R3 2.65126 0.00027 0.00000 0.00688 0.00690 2.65816 R4 2.09333 -0.00009 0.00000 -0.00213 -0.00213 2.09119 R5 2.92308 -0.00485 0.00000 0.00254 0.00256 2.92564 R6 2.79359 -0.00504 0.00000 -0.00448 -0.00448 2.78911 R7 2.07542 -0.00031 0.00000 -0.00102 -0.00102 2.07440 R8 2.90825 0.00059 0.00000 -0.00368 -0.00369 2.90456 R9 2.66540 0.00011 0.00000 0.00299 0.00299 2.66839 R10 2.08859 -0.00038 0.00000 -0.00083 -0.00083 2.08776 R11 2.88998 0.00016 0.00000 0.00220 0.00221 2.89218 R12 2.67880 -0.00057 0.00000 -0.00029 -0.00029 2.67851 R13 2.08372 0.00005 0.00000 -0.00003 -0.00003 2.08369 R14 2.86531 0.00018 0.00000 0.00143 0.00143 2.86674 R15 2.71318 0.00057 0.00000 -0.00365 -0.00367 2.70950 R16 2.08125 0.00002 0.00000 0.00033 0.00033 2.08158 R17 2.68795 -0.00007 0.00000 -0.00002 -0.00002 2.68793 R18 2.08148 -0.00002 0.00000 0.00029 0.00029 2.08177 R19 2.07594 -0.00001 0.00000 0.00024 0.00024 2.07619 R20 2.87295 -0.00043 0.00000 0.00545 0.00545 2.87840 R21 2.57905 -0.00184 0.00000 0.01040 0.01040 2.58945 R22 2.33071 0.00055 0.00000 -0.00443 -0.00443 2.32629 R23 2.06882 -0.00036 0.00000 0.00003 0.00003 2.06885 R24 2.06759 0.00015 0.00000 0.00016 0.00016 2.06775 R25 2.06621 0.00019 0.00000 -0.00057 -0.00057 2.06564 R26 1.91852 -0.00064 0.00000 0.00193 0.00193 1.92045 R27 1.83581 0.00010 0.00000 -0.00058 -0.00058 1.83523 R28 1.86253 -0.00067 0.00000 0.00208 0.00208 1.86461 R29 1.83920 0.00013 0.00000 0.00030 0.00030 1.83949 R30 1.83047 0.00006 0.00000 -0.00001 -0.00001 1.83046 A1 1.88073 0.00056 0.00000 -0.00106 -0.00105 1.87968 A2 1.95267 -0.00030 0.00000 -0.00558 -0.00563 1.94704 A3 1.89606 -0.00014 0.00000 0.00525 0.00524 1.90131 A4 1.89949 0.00033 0.00000 -0.00030 -0.00032 1.89917 A5 1.93100 0.00003 0.00000 0.00586 0.00585 1.93684 A6 1.90411 -0.00047 0.00000 -0.00399 -0.00394 1.90017 A7 1.87268 0.00122 0.00000 0.00677 0.00678 1.87946 A8 1.83678 0.00353 0.00000 0.01032 0.01035 1.84714 A9 1.89255 -0.00044 0.00000 -0.00746 -0.00747 1.88508 A10 2.01981 -0.00472 0.00000 -0.00449 -0.00459 2.01522 A11 1.90727 0.00049 0.00000 -0.00266 -0.00265 1.90462 A12 1.92914 0.00025 0.00000 -0.00212 -0.00211 1.92702 A13 1.92395 -0.00006 0.00000 0.00452 0.00452 1.92847 A14 2.01995 -0.00380 0.00000 -0.00502 -0.00513 2.01482 A15 1.87789 0.00088 0.00000 0.00289 0.00289 1.88077 A16 1.81191 0.00324 0.00000 0.01392 0.01397 1.82587 A17 1.88486 0.00014 0.00000 -0.00615 -0.00616 1.87871 A18 1.94127 -0.00019 0.00000 -0.01017 -0.01016 1.93111 A19 1.95736 -0.00002 0.00000 -0.00992 -0.00997 1.94739 A20 1.91337 -0.00051 0.00000 0.00003 0.00005 1.91342 A21 1.86580 0.00039 0.00000 0.00750 0.00749 1.87329 A22 1.90627 0.00095 0.00000 0.00309 0.00307 1.90934 A23 1.88869 -0.00082 0.00000 -0.00186 -0.00181 1.88689 A24 1.93218 -0.00001 0.00000 0.00119 0.00117 1.93336 A25 1.97132 0.00004 0.00000 -0.00055 -0.00054 1.97077 A26 1.87799 -0.00027 0.00000 0.00067 0.00065 1.87864 A27 1.91528 0.00015 0.00000 -0.00320 -0.00321 1.91208 A28 1.88992 -0.00000 0.00000 0.00006 0.00008 1.89000 A29 1.89218 -0.00010 0.00000 -0.00083 -0.00084 1.89134 A30 1.91674 0.00018 0.00000 0.00411 0.00410 1.92084 A31 1.88851 0.00014 0.00000 0.00030 0.00030 1.88880 A32 1.89563 0.00015 0.00000 -0.00174 -0.00174 1.89389 A33 1.88006 0.00009 0.00000 -0.00002 -0.00002 1.88004 A34 1.94889 -0.00012 0.00000 0.00107 0.00107 1.94996 A35 1.95612 -0.00021 0.00000 0.00065 0.00065 1.95676 A36 1.89258 -0.00003 0.00000 -0.00037 -0.00037 1.89220 A37 2.01871 0.00117 0.00000 -0.00683 -0.00688 2.01183 A38 2.09764 0.00220 0.00000 0.00713 0.00708 2.10472 A39 2.16607 -0.00337 0.00000 -0.00093 -0.00097 2.16511 A40 1.89783 -0.00036 0.00000 0.00213 0.00213 1.89996 A41 1.89630 0.00001 0.00000 -0.00398 -0.00398 1.89232 A42 1.98548 0.00030 0.00000 -0.00184 -0.00184 1.98364 A43 1.87106 0.00021 0.00000 0.00010 0.00010 1.87116 A44 1.90138 0.00008 0.00000 0.00222 0.00222 1.90360 A45 1.90842 -0.00024 0.00000 0.00146 0.00146 1.90988 A46 2.19164 -0.00801 0.00000 0.00947 0.00874 2.20038 A47 1.94154 0.00369 0.00000 0.01642 0.01566 1.95720 A48 2.00594 0.00418 0.00000 0.00965 0.00881 2.01475 A49 1.86705 0.00007 0.00000 0.00442 0.00442 1.87147 A50 1.89077 -0.00323 0.00000 -0.00892 -0.00892 1.88185 A51 1.83746 -0.00092 0.00000 -0.00190 -0.00190 1.83555 A52 1.95357 -0.00071 0.00000 0.00440 0.00440 1.95797 A53 1.87855 -0.00010 0.00000 0.00166 0.00166 1.88021 D1 3.10329 0.00084 0.00000 -0.02103 -0.02104 3.08225 D2 -1.01948 -0.00210 0.00000 -0.01693 -0.01690 -1.03637 D3 1.04512 -0.00016 0.00000 -0.01762 -0.01761 1.02751 D4 1.01595 0.00025 0.00000 -0.01665 -0.01664 0.99931 D5 -3.10681 -0.00269 0.00000 -0.01255 -0.01250 -3.11931 D6 -1.04221 -0.00075 0.00000 -0.01323 -0.01322 -1.05543 D7 -1.08714 0.00112 0.00000 -0.01166 -0.01166 -1.09880 D8 1.07327 -0.00182 0.00000 -0.00756 -0.00752 1.06576 D9 3.13788 0.00012 0.00000 -0.00825 -0.00823 3.12964 D10 -3.02600 -0.00026 0.00000 -0.05528 -0.05526 -3.08126 D11 -0.90523 -0.00009 0.00000 -0.06283 -0.06286 -0.96809 D12 1.18668 -0.00044 0.00000 -0.06435 -0.06435 1.12233 D13 -1.16690 0.00065 0.00000 0.00857 0.00860 -1.15831 D14 3.04001 -0.00007 0.00000 0.01350 0.01352 3.05353 D15 0.93150 -0.00003 0.00000 0.00894 0.00898 0.94048 D16 -0.88262 -0.00007 0.00000 0.00156 0.00160 -0.88102 D17 -2.93162 -0.00171 0.00000 -0.01643 -0.01640 -2.94802 D18 1.16876 0.00058 0.00000 -0.00165 -0.00161 1.16715 D19 -2.92652 -0.00256 0.00000 -0.01351 -0.01348 -2.94000 D20 1.30767 -0.00419 0.00000 -0.03151 -0.03148 1.27619 D21 -0.87513 -0.00190 0.00000 -0.01672 -0.01669 -0.89182 D22 1.16595 0.00034 0.00000 -0.00493 -0.00491 1.16103 D23 -0.88305 -0.00129 0.00000 -0.02293 -0.02291 -0.90597 D24 -3.06585 0.00100 0.00000 -0.00814 -0.00813 -3.07398 D25 3.09295 0.00202 0.00000 0.02932 0.02943 3.12238 D26 0.53578 0.00031 0.00000 -0.03945 -0.03957 0.49621 D27 -1.12637 0.00330 0.00000 0.04237 0.04248 -1.08389 D28 2.59965 0.00159 0.00000 -0.02640 -0.02652 2.57313 D29 1.05313 0.00044 0.00000 0.03339 0.03351 1.08663 D30 -1.50404 -0.00127 0.00000 -0.03539 -0.03549 -1.53953 D31 0.91587 0.00015 0.00000 0.00312 0.00311 0.91898 D32 3.03650 0.00099 0.00000 0.00044 0.00042 3.03692 D33 -1.15148 0.00091 0.00000 0.00629 0.00630 -1.14518 D34 3.08976 -0.00244 0.00000 0.00818 0.00823 3.09799 D35 -1.07280 -0.00161 0.00000 0.00550 0.00554 -1.06726 D36 1.02241 -0.00168 0.00000 0.01136 0.01141 1.03382 D37 -1.13120 -0.00097 0.00000 0.00072 0.00073 -1.13046 D38 0.98943 -0.00013 0.00000 -0.00196 -0.00196 0.98747 D39 3.08464 -0.00020 0.00000 0.00389 0.00392 3.08856 D40 -0.74511 0.00054 0.00000 0.02835 0.02832 -0.71679 D41 -2.85564 0.00050 0.00000 0.01571 0.01569 -2.83995 D42 1.40472 -0.00137 0.00000 0.01992 0.01997 1.42469 D43 -3.06791 -0.00009 0.00000 -0.01049 -0.01049 -3.07839 D44 -0.98302 -0.00025 0.00000 -0.01030 -0.01028 -0.99330 D45 1.10189 -0.00011 0.00000 -0.00677 -0.00678 1.09512 D46 1.09059 -0.00010 0.00000 -0.00611 -0.00610 1.08449 D47 -3.10771 -0.00025 0.00000 -0.00592 -0.00590 -3.11360 D48 -1.02280 -0.00011 0.00000 -0.00239 -0.00239 -1.02519 D49 -1.01414 -0.00015 0.00000 -0.00825 -0.00824 -1.02239 D50 1.07075 -0.00030 0.00000 -0.00807 -0.00804 1.06271 D51 -3.12753 -0.00016 0.00000 -0.00454 -0.00454 -3.13207 D52 0.80812 -0.00006 0.00000 -0.03329 -0.03326 0.77486 D53 2.95917 0.00021 0.00000 -0.04359 -0.04363 2.91555 D54 -1.24609 -0.00021 0.00000 -0.04322 -0.04321 -1.28929 D55 -2.99093 -0.00011 0.00000 0.01040 0.01040 -2.98053 D56 1.17369 -0.00013 0.00000 0.00996 0.00996 1.18365 D57 -0.87277 -0.00023 0.00000 0.01134 0.01133 -0.86143 D58 1.21426 0.00020 0.00000 0.00987 0.00987 1.22413 D59 -0.90430 0.00018 0.00000 0.00942 0.00942 -0.89488 D60 -2.95076 0.00008 0.00000 0.01080 0.01080 -2.93996 D61 -0.86449 0.00004 0.00000 0.00539 0.00539 -0.85909 D62 -2.98305 0.00002 0.00000 0.00495 0.00495 -2.97810 D63 1.25368 -0.00008 0.00000 0.00633 0.00633 1.26000 D64 1.10594 0.00009 0.00000 0.01122 0.01121 1.11715 D65 -3.04121 -0.00002 0.00000 0.01099 0.01099 -3.03023 D66 -0.97804 -0.00003 0.00000 0.01235 0.01236 -0.96568 D67 3.11355 -0.00004 0.00000 0.00047 0.00047 3.11402 D68 -1.08432 0.00016 0.00000 -0.00084 -0.00084 -1.08516 D69 1.04309 -0.00011 0.00000 -0.00008 -0.00008 1.04302 D70 -2.09031 0.00007 0.00000 0.00240 0.00242 -2.08789 D71 2.16189 0.00001 0.00000 0.00329 0.00331 2.16520 D72 0.03183 0.00011 0.00000 0.00556 0.00557 0.03740 D73 1.01108 -0.00013 0.00000 -0.01433 -0.01434 0.99674 D74 -1.01990 -0.00019 0.00000 -0.01343 -0.01345 -1.03335 D75 3.13322 -0.00009 0.00000 -0.01117 -0.01119 3.12203 D76 -2.86077 -0.00029 0.00000 -0.02434 -0.02433 -2.88509 D77 -0.32213 0.00115 0.00000 0.04854 0.04858 -0.27355 D78 0.32280 -0.00023 0.00000 -0.00708 -0.00711 0.31568 D79 2.86143 0.00120 0.00000 0.06581 0.06579 2.92722 Item Value Threshold Converged? Maximum Force 0.008006 0.002500 NO RMS Force 0.001444 0.001667 YES Maximum Displacement 0.100449 0.010000 NO RMS Displacement 0.026069 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538646 0.000000 3 C 2.492312 1.548183 0.000000 4 C 2.838508 2.534861 1.537028 0.000000 5 C 2.357424 2.933281 2.536739 1.530478 0.000000 6 C 3.668594 4.329126 3.898548 2.540051 1.517014 7 C 3.741673 2.537265 3.228742 4.691865 5.360647 8 C 4.780206 3.853410 4.688417 6.149985 6.668148 9 N 2.405205 1.475936 2.557360 3.874413 4.239758 10 O 1.400061 2.374306 3.716139 4.120923 3.575211 11 O 3.784106 2.503794 1.412051 2.334862 3.716292 12 O 4.115243 3.776974 2.415644 1.417408 2.406728 13 O 1.406637 2.436501 2.859969 2.393326 1.433807 14 O 4.094515 5.131891 4.916495 3.756912 2.381995 15 O 4.396487 2.954145 3.154879 4.592298 5.574387 16 H 1.106613 2.167292 2.734084 3.182621 2.556897 17 H 2.148650 1.097726 2.171539 2.818079 3.338760 18 H 2.753023 2.158921 1.104798 2.147631 2.790062 19 H 3.227296 2.783288 2.141969 1.102640 2.146473 20 H 2.592678 3.299793 2.799080 2.164304 1.101525 21 H 3.918269 4.462898 4.207651 2.834009 2.139188 22 H 4.468557 4.903687 4.136854 2.673963 2.126709 23 H 5.489145 4.544821 5.112158 6.633227 7.216811 24 H 5.459530 4.443363 5.338554 6.752733 7.355456 25 H 4.595909 4.005514 5.043018 6.425022 6.696567 26 H 2.412287 2.083671 3.380966 4.535536 4.601263 27 H 1.925800 3.220149 4.407033 4.591141 3.734047 28 H 4.012331 2.552830 1.954572 3.190664 4.444680 29 H 4.564099 3.899191 2.413375 1.917987 3.219386 30 H 5.013187 6.008482 5.743039 4.466453 3.223195 6 7 8 9 10 6 C 0.000000 7 C 6.809150 0.000000 8 C 8.135739 1.523184 0.000000 9 N 5.698797 1.370278 2.445339 0.000000 10 O 4.662842 4.010570 4.717959 2.732831 0.000000 11 O 4.872617 3.292420 4.790550 3.193004 4.855623 12 O 2.951583 5.599183 7.064184 4.951524 5.460699 13 O 2.392125 4.926205 6.091668 3.672152 2.282335 14 O 1.422391 7.598099 8.793085 6.363116 4.883275 15 O 6.955607 1.231018 2.396667 2.298285 4.883207 16 H 3.920281 3.957638 4.873474 2.639264 2.072161 17 H 4.512019 2.886127 4.179723 2.124483 2.595342 18 H 4.206816 3.408801 4.717701 2.733295 4.033807 19 H 2.755895 4.930607 6.410375 4.204029 4.286259 20 H 2.137222 5.493369 6.705818 4.355599 3.859433 21 H 1.101627 6.967780 8.311459 5.902754 4.721019 22 H 1.098671 7.264114 8.654459 6.265300 5.594777 23 H 8.715999 2.143999 1.094788 3.152717 5.583459 24 H 8.771966 2.137938 1.094209 3.174229 5.261781 25 H 8.153045 2.202491 1.093087 2.558115 4.305551 26 H 6.016423 2.026496 2.518351 1.016257 2.253265 27 H 4.620975 4.928074 5.556556 3.623357 0.971162 28 H 5.700856 2.524243 3.971933 2.788532 4.900088 29 H 3.873989 5.347753 6.825921 4.934018 5.882014 30 H 1.949493 8.501212 9.721405 7.283531 5.741186 11 12 13 14 15 11 O 0.000000 12 O 2.739235 0.000000 13 O 4.109786 3.638574 0.000000 14 O 6.058081 4.161576 2.871440 0.000000 15 O 2.685330 5.304376 5.373522 7.921584 0.000000 16 H 4.103752 4.213112 2.051872 4.143266 4.673600 17 H 2.718884 4.132440 2.681480 5.422313 3.134653 18 H 2.077140 2.618343 3.277671 5.032858 3.453875 19 H 2.537684 2.081702 2.626298 4.089695 4.741006 20 H 4.063919 2.653484 2.086246 2.530615 5.784906 21 H 5.035101 3.430732 2.555854 2.096844 7.072397 22 H 4.913347 2.519471 3.322123 2.099256 7.258403 23 H 5.105109 7.379166 6.802827 9.377713 2.696613 24 H 5.265685 7.707770 6.704141 9.494100 2.702146 25 H 5.416279 7.430446 5.972551 8.647052 3.308474 26 H 4.169887 5.694494 3.785776 6.489405 3.153113 27 H 5.641532 5.878078 2.412110 4.559318 5.822839 28 H 0.986709 3.701225 4.610252 6.821455 1.734804 29 H 2.217184 0.973418 4.294739 5.119277 4.856632 30 H 6.798940 4.724537 3.728848 0.968638 8.777525 16 17 18 19 20 16 H 0.000000 17 H 3.061937 0.000000 18 H 2.530665 3.065861 0.000000 19 H 3.862956 2.617007 3.044853 0.000000 20 H 2.295287 3.980436 2.599375 3.062270 0.000000 21 H 4.436523 4.373658 4.756766 2.601732 3.039788 22 H 4.616440 5.125071 4.365482 2.957330 2.520357 23 H 5.414440 5.000390 4.958867 7.001012 7.133576 24 H 5.715927 4.518623 5.534769 6.855858 7.516847 25 H 4.610297 4.402511 5.002142 6.734453 6.671116 26 H 2.592680 2.628575 3.481290 4.856332 4.667808 27 H 2.332181 3.468994 4.627798 4.798346 3.930280 28 H 4.326158 2.746401 2.468493 3.348591 4.738835 29 H 4.694206 4.202565 2.663456 2.379958 3.465161 30 H 5.108372 6.213548 5.902682 4.676967 3.429601 21 22 23 24 25 21 H 0.000000 22 H 1.784754 0.000000 23 H 8.985983 9.142749 0.000000 24 H 8.829476 9.308191 1.762017 0.000000 25 H 8.357636 8.769800 1.781939 1.785445 0.000000 26 H 6.213035 6.707598 3.332506 3.238126 2.192181 27 H 4.717944 5.625147 6.388293 6.129676 5.035178 28 H 5.837684 5.830737 4.253463 4.385051 4.710565 29 H 4.233436 3.446868 7.066428 7.413536 7.325007 30 H 2.352264 2.341429 10.318153 10.395659 9.588067 26 27 28 29 30 26 H 0.000000 27 H 3.072112 0.000000 28 H 3.800162 5.770212 0.000000 29 H 5.790634 6.419578 3.166115 0.000000 30 H 7.419568 5.378811 7.607100 5.682304 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209650 -1.409077 0.128045 2 6 0 0.760636 -0.300747 -0.316457 3 6 0 0.196020 1.049239 0.189131 4 6 0 -1.281063 1.197742 -0.209146 5 6 0 -2.106954 -0.013625 0.230010 6 6 0 -3.552388 0.060767 -0.224435 7 6 0 3.250808 0.012248 0.056085 8 6 0 4.517269 -0.755983 0.411031 9 7 0 2.080177 -0.679553 0.225487 10 8 0 0.258893 -2.620086 -0.395496 11 8 0 0.823119 2.202221 -0.331702 12 8 0 -1.817069 2.370965 0.378469 13 8 0 -1.511345 -1.180108 -0.353402 14 8 0 -4.272736 -0.988707 0.410307 15 8 0 3.310443 1.190882 -0.294163 16 1 0 -0.237296 -1.439927 1.233883 17 1 0 0.785736 -0.291746 -1.413860 18 1 0 0.246271 1.043409 1.292770 19 1 0 -1.320089 1.258519 -1.309417 20 1 0 -2.092117 -0.091227 1.328698 21 1 0 -3.579226 -0.031889 -1.321830 22 1 0 -3.938483 1.052156 0.049711 23 1 0 5.039268 -0.225991 1.214265 24 1 0 5.178410 -0.754499 -0.460853 25 1 0 4.331690 -1.786476 0.724854 26 1 0 2.178532 -1.686083 0.325494 27 1 0 -0.387104 -3.305234 -0.157972 28 1 0 1.794899 2.032862 -0.355319 29 1 0 -1.141391 3.057541 0.238414 30 1 0 -5.198846 -0.919261 0.135067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0606531 0.3586444 0.2774280 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1132.5383892715 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.950825310 A.U. after 11 cycles Convg = 0.8008D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006308297 RMS 0.000741572 Step number 14 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.37D-01 RLast= 2.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00121 0.00285 0.00508 0.00726 0.00993 Eigenvalues --- 0.01162 0.01375 0.01396 0.01517 0.01667 Eigenvalues --- 0.02285 0.02678 0.02877 0.03326 0.04296 Eigenvalues --- 0.04468 0.04565 0.04791 0.04976 0.05253 Eigenvalues --- 0.05370 0.05490 0.06064 0.06087 0.06153 Eigenvalues --- 0.06703 0.07048 0.07436 0.07622 0.07955 Eigenvalues --- 0.08138 0.09227 0.11164 0.11730 0.12942 Eigenvalues --- 0.13644 0.13998 0.15080 0.15925 0.16007 Eigenvalues --- 0.16024 0.16060 0.16178 0.16314 0.16877 Eigenvalues --- 0.17673 0.18298 0.18967 0.19813 0.19946 Eigenvalues --- 0.22188 0.24772 0.25341 0.25814 0.26982 Eigenvalues --- 0.27438 0.28342 0.28526 0.34136 0.34225 Eigenvalues --- 0.34244 0.34311 0.34385 0.34540 0.34566 Eigenvalues --- 0.34588 0.34636 0.34811 0.37070 0.38232 Eigenvalues --- 0.39770 0.41251 0.41383 0.41753 0.42237 Eigenvalues --- 0.45599 0.51209 0.51271 0.51384 0.51760 Eigenvalues --- 0.63342 0.66110 0.81462 0.961151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.00339 0.30444 -0.26973 -0.03811 Cosine: 0.893 > 0.710 Length: 0.993 GDIIS step was calculated using 4 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.05424759 RMS(Int)= 0.00237170 Iteration 2 RMS(Cart)= 0.00308374 RMS(Int)= 0.00004230 Iteration 3 RMS(Cart)= 0.00001601 RMS(Int)= 0.00004091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90762 0.00045 0.00025 0.00089 0.00113 2.90875 R2 2.64573 0.00008 0.00041 -0.00058 -0.00017 2.64556 R3 2.65816 -0.00081 -0.00017 0.00002 -0.00016 2.65800 R4 2.09119 0.00046 -0.00068 -0.00001 -0.00069 2.09051 R5 2.92564 -0.00260 0.00233 -0.00472 -0.00240 2.92324 R6 2.78911 -0.00243 0.00240 -0.00179 0.00061 2.78972 R7 2.07440 0.00016 0.00020 0.00002 0.00022 2.07462 R8 2.90456 0.00020 -0.00034 -0.00084 -0.00118 2.90338 R9 2.66839 -0.00109 -0.00004 -0.00283 -0.00287 2.66552 R10 2.08776 0.00016 0.00037 0.00058 0.00095 2.08872 R11 2.89218 -0.00019 -0.00024 -0.00066 -0.00090 2.89129 R12 2.67851 -0.00049 0.00024 -0.00030 -0.00006 2.67845 R13 2.08369 0.00010 -0.00021 0.00015 -0.00006 2.08363 R14 2.86674 -0.00013 0.00020 -0.00035 -0.00015 2.86659 R15 2.70950 0.00018 -0.00065 -0.00061 -0.00125 2.70825 R16 2.08158 0.00002 0.00002 0.00005 0.00007 2.08165 R17 2.68793 -0.00017 -0.00005 0.00012 0.00007 2.68800 R18 2.08177 -0.00010 0.00010 -0.00014 -0.00004 2.08173 R19 2.07619 -0.00008 0.00001 0.00007 0.00007 2.07626 R20 2.87840 -0.00200 0.00195 -0.00107 0.00088 2.87928 R21 2.58945 -0.00631 0.00305 -0.00207 0.00099 2.59044 R22 2.32629 0.00272 -0.00129 0.00105 -0.00024 2.32605 R23 2.06885 -0.00044 0.00014 -0.00089 -0.00075 2.06810 R24 2.06775 0.00018 -0.00000 0.00061 0.00061 2.06836 R25 2.06564 0.00018 -0.00025 0.00018 -0.00007 2.06556 R26 1.92045 -0.00221 0.00132 -0.00111 0.00021 1.92066 R27 1.83523 0.00032 -0.00020 0.00006 -0.00014 1.83509 R28 1.86461 -0.00068 0.00103 0.00081 0.00184 1.86645 R29 1.83949 0.00020 -0.00013 0.00064 0.00051 1.84000 R30 1.83046 0.00004 -0.00003 -0.00005 -0.00009 1.83037 A1 1.87968 0.00044 -0.00169 -0.00197 -0.00362 1.87606 A2 1.94704 0.00000 0.00127 0.00253 0.00375 1.95079 A3 1.90131 -0.00018 -0.00043 -0.00051 -0.00095 1.90036 A4 1.89917 -0.00011 0.00057 0.00011 0.00070 1.89987 A5 1.93684 -0.00034 0.00048 0.00002 0.00050 1.93734 A6 1.90017 0.00018 -0.00020 -0.00016 -0.00035 1.89981 A7 1.87946 0.00036 -0.00004 0.00441 0.00429 1.88376 A8 1.84714 0.00059 -0.00672 -0.00243 -0.00912 1.83801 A9 1.88508 -0.00008 0.00027 -0.00017 0.00013 1.88521 A10 2.01522 -0.00077 0.00264 0.00032 0.00303 2.01825 A11 1.90462 0.00011 -0.00061 -0.00128 -0.00189 1.90274 A12 1.92702 -0.00015 0.00404 -0.00073 0.00328 1.93030 A13 1.92847 -0.00010 0.00125 0.00148 0.00264 1.93111 A14 2.01482 -0.00074 0.00182 -0.00601 -0.00414 2.01068 A15 1.88077 0.00022 -0.00129 0.00045 -0.00083 1.87994 A16 1.82587 0.00028 -0.00554 -0.00481 -0.01035 1.81552 A17 1.87871 0.00019 -0.00057 0.00312 0.00258 1.88129 A18 1.93111 0.00020 0.00418 0.00633 0.01050 1.94162 A19 1.94739 0.00001 0.00151 -0.00080 0.00068 1.94808 A20 1.91342 -0.00029 -0.00034 -0.00204 -0.00237 1.91105 A21 1.87329 0.00008 -0.00048 0.00103 0.00056 1.87385 A22 1.90934 0.00031 -0.00034 0.00323 0.00292 1.91227 A23 1.88689 -0.00000 -0.00050 -0.00135 -0.00186 1.88502 A24 1.93336 -0.00012 0.00016 -0.00013 0.00002 1.93338 A25 1.97077 0.00011 -0.00022 0.00019 -0.00000 1.97077 A26 1.87864 -0.00015 -0.00105 -0.00038 -0.00147 1.87717 A27 1.91208 0.00014 0.00006 0.00066 0.00073 1.91280 A28 1.89000 0.00013 0.00028 0.00058 0.00087 1.89087 A29 1.89134 -0.00007 0.00008 -0.00053 -0.00046 1.89088 A30 1.92084 -0.00015 0.00088 -0.00054 0.00036 1.92120 A31 1.88880 0.00013 -0.00018 0.00003 -0.00015 1.88866 A32 1.89389 0.00028 -0.00054 0.00048 -0.00006 1.89384 A33 1.88004 0.00016 -0.00013 0.00031 0.00019 1.88023 A34 1.94996 -0.00024 0.00036 -0.00036 -0.00000 1.94996 A35 1.95676 -0.00028 0.00051 -0.00051 0.00000 1.95677 A36 1.89220 -0.00002 -0.00007 0.00010 0.00002 1.89222 A37 2.01183 0.00088 -0.00235 -0.00189 -0.00432 2.00751 A38 2.10472 -0.00080 -0.00005 -0.00289 -0.00302 2.10171 A39 2.16511 -0.00003 0.00221 0.00563 0.00776 2.17287 A40 1.89996 -0.00077 0.00000 -0.00243 -0.00243 1.89753 A41 1.89232 0.00067 -0.00042 0.00177 0.00135 1.89367 A42 1.98364 0.00036 -0.00023 0.00088 0.00065 1.98430 A43 1.87116 0.00017 -0.00036 0.00077 0.00040 1.87156 A44 1.90360 0.00015 0.00004 0.00105 0.00109 1.90468 A45 1.90988 -0.00058 0.00095 -0.00203 -0.00108 1.90880 A46 2.20038 -0.00068 0.00538 0.01552 0.02114 2.22152 A47 1.95720 0.00031 -0.00945 -0.00392 -0.01313 1.94407 A48 2.01475 0.00057 -0.00684 -0.00185 -0.00842 2.00633 A49 1.87147 -0.00026 0.00131 0.00117 0.00248 1.87395 A50 1.88185 -0.00028 -0.00001 -0.01029 -0.01030 1.87156 A51 1.83555 -0.00051 0.00054 -0.00228 -0.00174 1.83382 A52 1.95797 -0.00017 -0.00233 -0.00032 -0.00270 1.95527 A53 1.88021 -0.00040 0.00048 -0.00105 -0.00058 1.87963 D1 3.08225 0.00040 -0.00169 -0.01040 -0.01209 3.07016 D2 -1.03637 0.00002 -0.00239 -0.00896 -0.01137 -1.04775 D3 1.02751 0.00011 -0.00110 -0.01116 -0.01224 1.01527 D4 0.99931 0.00025 -0.00207 -0.01077 -0.01285 0.98646 D5 -3.11931 -0.00013 -0.00277 -0.00933 -0.01213 -3.13145 D6 -1.05543 -0.00004 -0.00147 -0.01153 -0.01300 -1.06843 D7 -1.09880 0.00014 -0.00234 -0.01181 -0.01414 -1.11294 D8 1.06576 -0.00023 -0.00303 -0.01037 -0.01342 1.05233 D9 3.12964 -0.00014 -0.00174 -0.01257 -0.01429 3.11535 D10 -3.08126 -0.00011 -0.01422 -0.03219 -0.04640 -3.12766 D11 -0.96809 0.00009 -0.01337 -0.03024 -0.04363 -1.01171 D12 1.12233 0.00003 -0.01296 -0.03036 -0.04331 1.07902 D13 -1.15831 0.00039 -0.00388 0.00681 0.00297 -1.15533 D14 3.05353 -0.00009 -0.00293 0.00764 0.00473 3.05826 D15 0.94048 0.00028 -0.00374 0.00764 0.00391 0.94439 D16 -0.88102 -0.00018 0.00681 0.00809 0.01491 -0.86611 D17 -2.94802 0.00004 0.01185 0.01735 0.02919 -2.91883 D18 1.16715 0.00013 0.00605 0.01293 0.01899 1.18614 D19 -2.94000 -0.00071 0.01372 0.00785 0.02156 -2.91844 D20 1.27619 -0.00049 0.01876 0.01710 0.03585 1.31204 D21 -0.89182 -0.00040 0.01297 0.01269 0.02564 -0.86618 D22 1.16103 -0.00001 0.00678 0.00964 0.01642 1.17745 D23 -0.90597 0.00021 0.01182 0.01889 0.03071 -0.87526 D24 -3.07398 0.00030 0.00603 0.01448 0.02050 -3.05348 D25 3.12238 0.00049 0.03127 0.07136 0.10262 -3.05819 D26 0.49621 -0.00017 0.05575 0.05173 0.10754 0.60376 D27 -1.08389 0.00090 0.02808 0.07538 0.10337 -0.98052 D28 2.57313 0.00024 0.05255 0.05574 0.10829 2.68142 D29 1.08663 0.00033 0.03265 0.07329 0.10592 1.19255 D30 -1.53953 -0.00033 0.05713 0.05366 0.11084 -1.42869 D31 0.91898 0.00034 -0.00453 -0.00105 -0.00561 0.91337 D32 3.03692 0.00054 -0.00419 0.00111 -0.00309 3.03383 D33 -1.14518 0.00028 -0.00448 0.00041 -0.00408 -1.14926 D34 3.09799 -0.00045 -0.00508 -0.01056 -0.01566 3.08232 D35 -1.06726 -0.00025 -0.00473 -0.00839 -0.01314 -1.08040 D36 1.03382 -0.00050 -0.00502 -0.00910 -0.01413 1.01969 D37 -1.13046 0.00001 -0.00334 -0.00425 -0.00759 -1.13806 D38 0.98747 0.00021 -0.00299 -0.00208 -0.00507 0.98240 D39 3.08856 -0.00004 -0.00328 -0.00279 -0.00606 3.08250 D40 -0.71679 -0.00079 -0.06752 -0.10687 -0.17437 -0.89116 D41 -2.83995 -0.00042 -0.06620 -0.10167 -0.16789 -3.00784 D42 1.42469 -0.00089 -0.06446 -0.10568 -0.17014 1.25455 D43 -3.07839 -0.00012 -0.00068 -0.00566 -0.00634 -3.08473 D44 -0.99330 0.00000 -0.00116 -0.00508 -0.00623 -0.99953 D45 1.09512 -0.00019 -0.00068 -0.00557 -0.00625 1.08886 D46 1.08449 0.00003 -0.00102 -0.00477 -0.00579 1.07870 D47 -3.11360 0.00015 -0.00149 -0.00419 -0.00568 -3.11928 D48 -1.02519 -0.00005 -0.00102 -0.00468 -0.00571 -1.03090 D49 -1.02239 -0.00001 -0.00071 -0.00570 -0.00641 -1.02880 D50 1.06271 0.00011 -0.00118 -0.00512 -0.00631 1.05640 D51 -3.13207 -0.00009 -0.00070 -0.00561 -0.00633 -3.13840 D52 0.77486 0.00017 -0.00532 -0.00234 -0.00765 0.76720 D53 2.91555 0.00020 -0.00388 -0.00255 -0.00644 2.90911 D54 -1.28929 0.00032 -0.00461 -0.00227 -0.00688 -1.29618 D55 -2.98053 -0.00007 0.00169 -0.00039 0.00129 -2.97924 D56 1.18365 -0.00002 0.00168 -0.00026 0.00141 1.18506 D57 -0.86143 -0.00023 0.00213 -0.00080 0.00131 -0.86012 D58 1.22413 -0.00003 0.00294 -0.00041 0.00254 1.22667 D59 -0.89488 0.00002 0.00293 -0.00028 0.00266 -0.89222 D60 -2.93996 -0.00019 0.00337 -0.00082 0.00257 -2.93740 D61 -0.85909 0.00013 0.00167 0.00020 0.00188 -0.85722 D62 -2.97810 0.00017 0.00167 0.00033 0.00200 -2.97610 D63 1.26000 -0.00004 0.00211 -0.00021 0.00190 1.26190 D64 1.11715 -0.00017 0.00407 0.00251 0.00657 1.12372 D65 -3.03023 -0.00006 0.00335 0.00285 0.00620 -3.02402 D66 -0.96568 -0.00016 0.00412 0.00224 0.00637 -0.95932 D67 3.11402 -0.00004 -0.00087 -0.00066 -0.00153 3.11249 D68 -1.08516 0.00024 -0.00143 -0.00026 -0.00169 -1.08685 D69 1.04302 -0.00016 -0.00091 -0.00076 -0.00167 1.04135 D70 -2.08789 -0.00045 -0.00109 -0.01671 -0.01780 -2.10569 D71 2.16520 -0.00060 -0.00044 -0.01727 -0.01770 2.14750 D72 0.03740 -0.00058 -0.00120 -0.01654 -0.01773 0.01967 D73 0.99674 0.00059 -0.00848 -0.00060 -0.00909 0.98766 D74 -1.03335 0.00044 -0.00783 -0.00116 -0.00899 -1.04234 D75 3.12203 0.00046 -0.00859 -0.00042 -0.00901 3.11302 D76 -2.88509 0.00004 0.00838 0.00133 0.00972 -2.87537 D77 -0.27355 0.00063 -0.01737 0.02122 0.00387 -0.26968 D78 0.31568 -0.00102 0.01612 -0.01508 0.00102 0.31670 D79 2.92722 -0.00042 -0.00963 0.00480 -0.00483 2.92239 Item Value Threshold Converged? Maximum Force 0.006308 0.002500 NO RMS Force 0.000742 0.001667 YES Maximum Displacement 0.331226 0.010000 NO RMS Displacement 0.054346 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539244 0.000000 3 C 2.495670 1.546914 0.000000 4 C 2.837308 2.535624 1.536405 0.000000 5 C 2.354667 2.932682 2.536420 1.530004 0.000000 6 C 3.666894 4.332484 3.898154 2.539585 1.516934 7 C 3.739197 2.551495 3.208973 4.686883 5.343274 8 C 4.769696 3.857482 4.680502 6.146995 6.649927 9 N 2.397626 1.476256 2.558985 3.874145 4.230419 10 O 1.399972 2.371597 3.715466 4.116934 3.573715 11 O 3.780384 2.498173 1.410532 2.323853 3.707387 12 O 4.115688 3.775397 2.413086 1.417374 2.408788 13 O 1.406555 2.440029 2.861595 2.391126 1.433146 14 O 4.092070 5.133182 4.915714 3.756252 2.381833 15 O 4.404632 2.986408 3.121663 4.591636 5.559288 16 H 1.106248 2.166842 2.744708 3.186663 2.554864 17 H 2.149356 1.097844 2.169116 2.825811 3.348418 18 H 2.766218 2.157552 1.105302 2.149398 2.796054 19 H 3.223026 2.787219 2.141826 1.102607 2.144642 20 H 2.586863 3.291750 2.796693 2.164448 1.101562 21 H 3.918427 4.472038 4.209678 2.834239 2.139060 22 H 4.466320 4.904907 4.134473 2.673239 2.126808 23 H 5.461822 4.555883 5.122008 6.640573 7.188144 24 H 5.467867 4.445010 5.308754 6.740256 7.345654 25 H 4.579268 3.999507 5.045024 6.421994 6.679943 26 H 2.421564 2.075246 3.396609 4.543155 4.612571 27 H 1.927335 3.219996 4.411896 4.602141 3.748981 28 H 4.047215 2.601460 1.946934 3.194732 4.449142 29 H 4.560924 3.892934 2.405789 1.916936 3.219525 30 H 5.011415 6.011298 5.741934 4.465410 3.222757 6 7 8 9 10 6 C 0.000000 7 C 6.804835 0.000000 8 C 8.126234 1.523648 0.000000 9 N 5.693474 1.370800 2.442830 0.000000 10 O 4.663613 4.031963 4.720328 2.726248 0.000000 11 O 4.860603 3.304729 4.813568 3.208483 4.844329 12 O 2.950978 5.571288 7.047927 4.948017 5.458865 13 O 2.392285 4.935574 6.090015 3.668703 2.282766 14 O 1.422428 7.580027 8.769098 6.351129 4.886342 15 O 6.962049 1.230892 2.394941 2.303344 4.927538 16 H 3.915781 3.913925 4.833175 2.622320 2.072149 17 H 4.529511 2.944376 4.205838 2.127192 2.586550 18 H 4.209937 3.334912 4.675377 2.724826 4.044916 19 H 2.756647 4.962911 6.432772 4.211977 4.276857 20 H 2.136835 5.438709 6.658479 4.333209 3.856940 21 H 1.101605 6.993986 8.325771 5.907373 4.722065 22 H 1.098710 7.248835 8.638765 6.258201 5.594577 23 H 8.694114 2.142325 1.094391 3.155211 5.561938 24 H 8.776712 2.139579 1.094531 3.167407 5.298716 25 H 8.138379 2.203328 1.093049 2.554166 4.284795 26 H 6.024253 2.021808 2.505235 1.016369 2.236856 27 H 4.644273 4.926191 5.529523 3.601120 0.971085 28 H 5.711459 2.562842 4.014897 2.838062 4.950489 29 H 3.874661 5.316934 6.809650 4.928707 5.875255 30 H 1.949103 8.489431 9.702403 7.273839 5.745294 11 12 13 14 15 11 O 0.000000 12 O 2.731980 0.000000 13 O 4.098120 3.638410 0.000000 14 O 6.048029 4.162061 2.873279 0.000000 15 O 2.695955 5.258803 5.401602 7.908473 0.000000 16 H 4.114850 4.220393 2.051269 4.134585 4.619721 17 H 2.699096 4.136931 2.691688 5.437989 3.248201 18 H 2.083565 2.615507 3.289126 5.036840 3.325006 19 H 2.518704 2.081664 2.619300 4.089652 4.807510 20 H 4.061006 2.659315 2.085955 2.529186 5.711973 21 H 5.020366 3.428724 2.555176 2.096860 7.127883 22 H 4.901592 2.517947 3.321918 2.099320 7.245221 23 H 5.177461 7.376208 6.786233 9.326959 2.688860 24 H 5.242222 7.671354 6.723261 9.494158 2.704421 25 H 5.440443 7.427192 5.958516 8.621956 3.307620 26 H 4.177602 5.710738 3.788114 6.500967 3.152260 27 H 5.637226 5.890330 2.433224 4.583013 5.846288 28 H 0.987681 3.663234 4.645793 6.826284 1.758693 29 H 2.208104 0.973685 4.291982 5.119918 4.804227 30 H 6.787248 4.723243 3.730763 0.968591 8.774257 16 17 18 19 20 16 H 0.000000 17 H 3.061635 0.000000 18 H 2.553565 3.063484 0.000000 19 H 3.863487 2.629118 3.046355 0.000000 20 H 2.289493 3.982069 2.603677 3.061315 0.000000 21 H 4.433642 4.397941 4.761960 2.603002 3.039353 22 H 4.612882 5.140486 4.364077 2.959749 2.520892 23 H 5.346550 5.042379 4.920523 7.042163 7.065938 24 H 5.693102 4.546233 5.469101 6.872131 7.476728 25 H 4.584723 4.393146 4.996938 6.738306 6.641705 26 H 2.629959 2.581294 3.522156 4.847646 4.689016 27 H 2.318282 3.474594 4.638406 4.809313 3.936430 28 H 4.336729 2.828155 2.402523 3.391858 4.714082 29 H 4.698576 4.200621 2.651768 2.381456 3.467186 30 H 5.099817 6.232175 5.905139 4.677557 3.427872 21 22 23 24 25 21 H 0.000000 22 H 1.784780 0.000000 23 H 8.994105 9.119347 0.000000 24 H 8.861872 9.298309 1.762219 0.000000 25 H 8.352847 8.755403 1.782274 1.784991 0.000000 26 H 6.212673 6.718117 3.327398 3.216526 2.178453 27 H 4.746070 5.646038 6.325458 6.147904 4.983437 28 H 5.874237 5.823464 4.324692 4.391867 4.758614 29 H 4.234085 3.448067 7.075741 7.365657 7.322568 30 H 2.352417 2.340432 10.272762 10.402356 9.565001 26 27 28 29 30 26 H 0.000000 27 H 3.046089 0.000000 28 H 3.842962 5.815691 0.000000 29 H 5.800018 6.425541 3.111797 0.000000 30 H 7.429601 5.405692 7.614078 5.682351 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209022 -1.412442 0.098409 2 6 0 0.758173 -0.307155 -0.362187 3 6 0 0.204383 1.048457 0.136389 4 6 0 -1.280855 1.194167 -0.228819 5 6 0 -2.097194 -0.012563 0.238413 6 6 0 -3.554390 0.063788 -0.176123 7 6 0 3.244380 0.021267 0.107964 8 6 0 4.506619 -0.772863 0.420393 9 7 0 2.077380 -0.694751 0.175208 10 8 0 0.249092 -2.622269 -0.436728 11 8 0 0.809298 2.189556 -0.430684 12 8 0 -1.799172 2.374618 0.360106 13 8 0 -1.519792 -1.181561 -0.356531 14 8 0 -4.259801 -0.979867 0.484544 15 8 0 3.309580 1.227337 -0.129188 16 1 0 -0.214980 -1.445018 1.204162 17 1 0 0.773668 -0.305344 -1.459920 18 1 0 0.283690 1.059143 1.238790 19 1 0 -1.345940 1.244563 -1.328349 20 1 0 -2.052644 -0.085893 1.336629 21 1 0 -3.611932 -0.035164 -1.271765 22 1 0 -3.929944 1.057930 0.102809 23 1 0 5.009443 -0.311055 1.275726 24 1 0 5.185497 -0.696578 -0.434769 25 1 0 4.319026 -1.826777 0.641368 26 1 0 2.193483 -1.704455 0.180109 27 1 0 -0.369353 -3.316212 -0.155704 28 1 0 1.786183 2.082382 -0.332074 29 1 0 -1.120975 3.055176 0.202143 30 1 0 -5.193085 -0.907893 0.235606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0537864 0.3597075 0.2779769 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1132.6570295739 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.951108838 A.U. after 12 cycles Convg = 0.4733D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006308866 RMS 0.001003539 Step number 15 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 4.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00170 0.00285 0.00502 0.00705 0.00944 Eigenvalues --- 0.01164 0.01377 0.01395 0.01506 0.01559 Eigenvalues --- 0.02216 0.02730 0.02901 0.03234 0.04298 Eigenvalues --- 0.04418 0.04569 0.04792 0.04975 0.05245 Eigenvalues --- 0.05370 0.05495 0.06044 0.06093 0.06163 Eigenvalues --- 0.06697 0.07037 0.07432 0.07635 0.07962 Eigenvalues --- 0.08134 0.09221 0.11175 0.11739 0.12828 Eigenvalues --- 0.13644 0.14015 0.15152 0.15902 0.16004 Eigenvalues --- 0.16018 0.16063 0.16188 0.16288 0.16742 Eigenvalues --- 0.17653 0.18279 0.18876 0.19704 0.19993 Eigenvalues --- 0.22186 0.25161 0.25386 0.25808 0.26867 Eigenvalues --- 0.27186 0.28083 0.28422 0.34139 0.34223 Eigenvalues --- 0.34259 0.34328 0.34386 0.34535 0.34555 Eigenvalues --- 0.34587 0.34624 0.34799 0.37138 0.38149 Eigenvalues --- 0.39519 0.41116 0.41364 0.41652 0.42233 Eigenvalues --- 0.45090 0.51234 0.51271 0.51385 0.51865 Eigenvalues --- 0.62822 0.67208 0.70069 0.962631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.767 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.99192 0.00808 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.04751702 RMS(Int)= 0.00143778 Iteration 2 RMS(Cart)= 0.00249063 RMS(Int)= 0.00022903 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00022901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022901 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90875 0.00074 -0.00001 0.00040 0.00038 2.90913 R2 2.64556 0.00040 0.00000 -0.00193 -0.00193 2.64364 R3 2.65800 -0.00065 0.00000 0.00118 0.00118 2.65918 R4 2.09051 0.00048 0.00001 0.00055 0.00056 2.09106 R5 2.92324 -0.00306 0.00002 -0.00890 -0.00888 2.91437 R6 2.78972 -0.00333 -0.00000 -0.00808 -0.00809 2.78163 R7 2.07462 0.00009 -0.00000 0.00002 0.00002 2.07464 R8 2.90338 0.00086 0.00001 -0.00113 -0.00112 2.90227 R9 2.66552 0.00008 0.00002 -0.00069 -0.00066 2.66486 R10 2.08872 -0.00039 -0.00001 -0.00022 -0.00023 2.08849 R11 2.89129 -0.00010 0.00001 0.00001 0.00003 2.89131 R12 2.67845 -0.00062 0.00000 -0.00139 -0.00139 2.67706 R13 2.08363 0.00007 0.00000 0.00033 0.00033 2.08395 R14 2.86659 -0.00002 0.00000 -0.00030 -0.00030 2.86629 R15 2.70825 0.00068 0.00001 -0.00106 -0.00105 2.70720 R16 2.08165 0.00005 -0.00000 0.00037 0.00037 2.08202 R17 2.68800 -0.00016 -0.00000 0.00041 0.00041 2.68841 R18 2.08173 -0.00009 0.00000 -0.00026 -0.00025 2.08148 R19 2.07626 -0.00010 -0.00000 0.00003 0.00002 2.07628 R20 2.87928 -0.00176 -0.00001 -0.00329 -0.00329 2.87598 R21 2.59044 -0.00631 -0.00001 -0.00819 -0.00820 2.58224 R22 2.32605 0.00283 0.00000 0.00317 0.00318 2.32922 R23 2.06810 -0.00018 0.00001 -0.00132 -0.00131 2.06679 R24 2.06836 -0.00003 -0.00000 0.00062 0.00062 2.06898 R25 2.06556 0.00017 0.00000 0.00037 0.00037 2.06594 R26 1.92066 -0.00206 -0.00000 -0.00412 -0.00412 1.91654 R27 1.83509 0.00025 0.00000 0.00026 0.00026 1.83534 R28 1.86645 -0.00166 -0.00001 0.00082 0.00080 1.86725 R29 1.84000 0.00005 -0.00000 0.00107 0.00106 1.84106 R30 1.83037 0.00009 0.00000 0.00006 0.00006 1.83044 A1 1.87606 0.00061 0.00003 -0.00085 -0.00080 1.87526 A2 1.95079 -0.00010 -0.00003 -0.00000 -0.00008 1.95070 A3 1.90036 -0.00023 0.00001 0.00103 0.00105 1.90141 A4 1.89987 -0.00004 -0.00001 0.00129 0.00129 1.90116 A5 1.93734 -0.00032 -0.00000 -0.00043 -0.00044 1.93690 A6 1.89981 0.00008 0.00000 -0.00103 -0.00101 1.89880 A7 1.88376 0.00074 -0.00003 0.00984 0.00978 1.89353 A8 1.83801 0.00182 0.00007 0.00541 0.00549 1.84350 A9 1.88521 -0.00019 -0.00000 -0.00281 -0.00280 1.88241 A10 2.01825 -0.00246 -0.00002 -0.00159 -0.00168 2.01657 A11 1.90274 0.00033 0.00002 -0.00366 -0.00365 1.89908 A12 1.93030 -0.00005 -0.00003 -0.00649 -0.00653 1.92376 A13 1.93111 -0.00039 -0.00002 -0.00002 -0.00005 1.93106 A14 2.01068 -0.00196 0.00003 -0.01067 -0.01063 2.00005 A15 1.87994 0.00063 0.00001 0.00398 0.00399 1.88393 A16 1.81552 0.00194 0.00008 0.00394 0.00402 1.81954 A17 1.88129 0.00017 -0.00002 0.00214 0.00210 1.88339 A18 1.94162 -0.00028 -0.00008 0.00124 0.00115 1.94277 A19 1.94808 0.00026 -0.00001 -0.00358 -0.00362 1.94446 A20 1.91105 -0.00023 0.00002 -0.00227 -0.00224 1.90882 A21 1.87385 -0.00005 -0.00000 0.00260 0.00260 1.87645 A22 1.91227 0.00030 -0.00002 0.00554 0.00553 1.91779 A23 1.88502 -0.00025 0.00002 -0.00176 -0.00173 1.88329 A24 1.93338 -0.00004 -0.00000 -0.00064 -0.00065 1.93274 A25 1.97077 0.00021 0.00000 0.00055 0.00057 1.97134 A26 1.87717 -0.00029 0.00001 0.00083 0.00083 1.87800 A27 1.91280 0.00017 -0.00001 0.00093 0.00092 1.91372 A28 1.89087 0.00007 -0.00001 -0.00009 -0.00010 1.89077 A29 1.89088 -0.00013 0.00000 -0.00103 -0.00103 1.88985 A30 1.92120 -0.00003 -0.00000 -0.00125 -0.00125 1.91995 A31 1.88866 0.00013 0.00000 0.00065 0.00065 1.88931 A32 1.89384 0.00027 0.00000 0.00163 0.00163 1.89546 A33 1.88023 0.00020 -0.00000 0.00058 0.00058 1.88081 A34 1.94996 -0.00024 0.00000 -0.00082 -0.00082 1.94913 A35 1.95677 -0.00030 -0.00000 -0.00202 -0.00202 1.95475 A36 1.89222 -0.00003 -0.00000 0.00015 0.00014 1.89237 A37 2.00751 0.00173 0.00003 0.00098 0.00095 2.00846 A38 2.10171 -0.00033 0.00002 -0.00448 -0.00452 2.09718 A39 2.17287 -0.00138 -0.00006 0.00446 0.00433 2.17720 A40 1.89753 -0.00031 0.00002 -0.00271 -0.00269 1.89484 A41 1.89367 0.00025 -0.00001 0.00131 0.00130 1.89497 A42 1.98430 0.00049 -0.00001 0.00346 0.00346 1.98775 A43 1.87156 0.00011 -0.00000 0.00134 0.00133 1.87290 A44 1.90468 -0.00011 -0.00001 0.00112 0.00111 1.90580 A45 1.90880 -0.00044 0.00001 -0.00460 -0.00459 1.90421 A46 2.22152 -0.00424 -0.00017 0.02485 0.02308 2.24460 A47 1.94407 0.00171 0.00011 0.00964 0.00806 1.95213 A48 2.00633 0.00263 0.00007 0.01086 0.00922 2.01556 A49 1.87395 -0.00015 -0.00002 0.00246 0.00244 1.87639 A50 1.87156 -0.00101 0.00008 -0.01090 -0.01082 1.86074 A51 1.83382 -0.00071 0.00001 -0.00652 -0.00650 1.82731 A52 1.95527 -0.00024 0.00002 0.00288 0.00288 1.95815 A53 1.87963 -0.00030 0.00000 -0.00172 -0.00171 1.87792 D1 3.07016 0.00069 0.00010 -0.01488 -0.01481 3.05535 D2 -1.04775 -0.00078 0.00009 -0.00825 -0.00813 -1.05588 D3 1.01527 0.00001 0.00010 -0.01434 -0.01424 1.00103 D4 0.98646 0.00040 0.00010 -0.01592 -0.01584 0.97062 D5 -3.13145 -0.00106 0.00010 -0.00928 -0.00916 -3.14061 D6 -1.06843 -0.00027 0.00011 -0.01538 -0.01527 -1.08369 D7 -1.11294 0.00053 0.00011 -0.01531 -0.01522 -1.12816 D8 1.05233 -0.00094 0.00011 -0.00868 -0.00854 1.04379 D9 3.11535 -0.00015 0.00012 -0.01477 -0.01465 3.10071 D10 -3.12766 0.00006 0.00037 -0.05354 -0.05315 3.10238 D11 -1.01171 0.00027 0.00035 -0.05331 -0.05298 -1.06469 D12 1.07902 0.00015 0.00035 -0.05403 -0.05367 1.02534 D13 -1.15533 0.00043 -0.00002 0.01552 0.01549 -1.13984 D14 3.05826 -0.00024 -0.00004 0.01574 0.01571 3.07397 D15 0.94439 0.00013 -0.00003 0.01611 0.01608 0.96047 D16 -0.86611 -0.00007 -0.00012 0.00542 0.00533 -0.86079 D17 -2.91883 -0.00098 -0.00024 0.00750 0.00727 -2.91155 D18 1.18614 0.00029 -0.00015 0.01035 0.01021 1.19635 D19 -2.91844 -0.00139 -0.00017 -0.00746 -0.00761 -2.92605 D20 1.31204 -0.00230 -0.00029 -0.00538 -0.00567 1.30637 D21 -0.86618 -0.00103 -0.00021 -0.00253 -0.00273 -0.86892 D22 1.17745 0.00029 -0.00013 0.00554 0.00542 1.18287 D23 -0.87526 -0.00062 -0.00025 0.00762 0.00736 -0.86789 D24 -3.05348 0.00065 -0.00017 0.01047 0.01030 -3.04318 D25 -3.05819 0.00106 -0.00083 0.11849 0.11777 -2.94041 D26 0.60376 -0.00024 -0.00087 0.01782 0.01685 0.62060 D27 -0.98052 0.00184 -0.00084 0.13368 0.13293 -0.84759 D28 2.68142 0.00054 -0.00087 0.03300 0.03201 2.71343 D29 1.19255 0.00030 -0.00086 0.12199 0.12125 1.31380 D30 -1.42869 -0.00100 -0.00090 0.02132 0.02033 -1.40836 D31 0.91337 0.00023 0.00005 0.00214 0.00219 0.91556 D32 3.03383 0.00063 0.00002 0.00523 0.00525 3.03908 D33 -1.14926 0.00042 0.00003 0.00471 0.00474 -1.14452 D34 3.08232 -0.00114 0.00013 -0.00827 -0.00815 3.07418 D35 -1.08040 -0.00074 0.00011 -0.00519 -0.00508 -1.08549 D36 1.01969 -0.00095 0.00011 -0.00571 -0.00559 1.01410 D37 -1.13806 -0.00041 0.00006 -0.00391 -0.00385 -1.14191 D38 0.98240 -0.00001 0.00004 -0.00083 -0.00078 0.98162 D39 3.08250 -0.00022 0.00005 -0.00135 -0.00129 3.08120 D40 -0.89116 0.00011 0.00141 -0.10772 -0.10632 -0.99748 D41 -3.00784 0.00036 0.00136 -0.10429 -0.10293 -3.11077 D42 1.25455 -0.00078 0.00137 -0.10955 -0.10817 1.14638 D43 -3.08473 0.00001 0.00005 -0.00844 -0.00840 -3.09313 D44 -0.99953 0.00002 0.00005 -0.00767 -0.00762 -1.00715 D45 1.08886 -0.00009 0.00005 -0.00816 -0.00812 1.08074 D46 1.07870 -0.00008 0.00005 -0.00700 -0.00695 1.07175 D47 -3.11928 -0.00007 0.00005 -0.00623 -0.00617 -3.12546 D48 -1.03090 -0.00018 0.00005 -0.00672 -0.00667 -1.03757 D49 -1.02880 -0.00006 0.00005 -0.00842 -0.00837 -1.03717 D50 1.05640 -0.00004 0.00005 -0.00765 -0.00760 1.04880 D51 -3.13840 -0.00016 0.00005 -0.00814 -0.00809 3.13670 D52 0.76720 0.00004 0.00006 -0.00261 -0.00254 0.76467 D53 2.90911 0.00042 0.00005 -0.00495 -0.00491 2.90419 D54 -1.29618 0.00027 0.00006 -0.00402 -0.00396 -1.30014 D55 -2.97924 -0.00015 -0.00001 -0.00079 -0.00080 -2.98004 D56 1.18506 -0.00010 -0.00001 -0.00114 -0.00115 1.18390 D57 -0.86012 -0.00032 -0.00001 -0.00249 -0.00250 -0.86263 D58 1.22667 0.00004 -0.00002 -0.00210 -0.00212 1.22455 D59 -0.89222 0.00009 -0.00002 -0.00245 -0.00247 -0.89469 D60 -2.93740 -0.00013 -0.00002 -0.00381 -0.00382 -2.94122 D61 -0.85722 0.00011 -0.00002 0.00003 0.00001 -0.85720 D62 -2.97610 0.00016 -0.00002 -0.00032 -0.00034 -2.97644 D63 1.26190 -0.00006 -0.00002 -0.00168 -0.00169 1.26021 D64 1.12372 -0.00019 -0.00005 0.00162 0.00153 1.12525 D65 -3.02402 -0.00007 -0.00005 0.00273 0.00266 -3.02137 D66 -0.95932 -0.00020 -0.00005 0.00071 0.00064 -0.95867 D67 3.11249 -0.00002 0.00001 0.00021 0.00023 3.11272 D68 -1.08685 0.00026 0.00001 0.00215 0.00216 -1.08469 D69 1.04135 -0.00017 0.00001 0.00028 0.00030 1.04164 D70 -2.10569 -0.00019 0.00014 -0.02731 -0.02715 -2.13284 D71 2.14750 -0.00028 0.00014 -0.02815 -0.02798 2.11952 D72 0.01967 -0.00022 0.00014 -0.02553 -0.02536 -0.00569 D73 0.98766 0.00018 0.00007 -0.00600 -0.00595 0.98170 D74 -1.04234 0.00008 0.00007 -0.00684 -0.00679 -1.04913 D75 3.11302 0.00014 0.00007 -0.00422 -0.00417 3.10885 D76 -2.87537 -0.00046 -0.00008 -0.03183 -0.03199 -2.90737 D77 -0.26968 0.00056 -0.00003 0.07175 0.07187 -0.19781 D78 0.31670 -0.00088 -0.00001 -0.05384 -0.05401 0.26269 D79 2.92239 0.00014 0.00004 0.04973 0.04986 2.97225 Item Value Threshold Converged? Maximum Force 0.006309 0.002500 NO RMS Force 0.001004 0.001667 YES Maximum Displacement 0.270380 0.010000 NO RMS Displacement 0.047317 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539446 0.000000 3 C 2.500860 1.542216 0.000000 4 C 2.841856 2.531224 1.535814 0.000000 5 C 2.357002 2.926681 2.532820 1.530017 0.000000 6 C 3.668106 4.329872 3.895914 2.539946 1.516775 7 C 3.734163 2.558127 3.169722 4.659161 5.309980 8 C 4.766386 3.859079 4.648038 6.122554 6.622549 9 N 2.399430 1.471977 2.550034 3.866246 4.222985 10 O 1.398952 2.370269 3.715148 4.114363 3.575389 11 O 3.777795 2.485418 1.410181 2.326741 3.707144 12 O 4.123499 3.768975 2.410105 1.416640 2.412888 13 O 1.407180 2.440637 2.862263 2.391422 1.432591 14 O 4.091588 5.129027 4.912334 3.757109 2.382439 15 O 4.400562 3.003876 3.067424 4.554576 5.513093 16 H 1.106544 2.168017 2.761300 3.204143 2.564411 17 H 2.147445 1.097852 2.162292 2.820905 3.346909 18 H 2.781239 2.156366 1.105182 2.150375 2.795407 19 H 3.220504 2.783562 2.143400 1.102780 2.143484 20 H 2.588395 3.280156 2.789518 2.165277 1.101757 21 H 3.921899 4.476620 4.212177 2.835449 2.140028 22 H 4.468851 4.901859 4.132538 2.675346 2.127113 23 H 5.437750 4.556342 5.094561 6.612234 7.139538 24 H 5.482517 4.448536 5.261695 6.710779 7.328342 25 H 4.582936 4.000488 5.029830 6.411714 6.670784 26 H 2.437066 2.075199 3.395235 4.545866 4.622319 27 H 1.928184 3.219812 4.417439 4.618869 3.772327 28 H 4.061208 2.621563 1.939512 3.196560 4.445206 29 H 4.560849 3.877778 2.395680 1.912160 3.219394 30 H 5.010769 6.007751 5.738189 4.465105 3.222502 6 7 8 9 10 6 C 0.000000 7 C 6.781365 0.000000 8 C 8.106964 1.521905 0.000000 9 N 5.688144 1.366461 2.438484 0.000000 10 O 4.664499 4.060288 4.750284 2.733986 0.000000 11 O 4.863947 3.268394 4.775932 3.186898 4.830003 12 O 2.953171 5.519156 7.002460 4.937838 5.460317 13 O 2.391627 4.934684 6.091291 3.669192 2.283503 14 O 1.422647 7.548098 8.743206 6.345404 4.890667 15 O 6.929442 1.232572 2.391721 2.303522 4.964001 16 H 3.920366 3.873222 4.797752 2.622992 2.071184 17 H 4.534028 2.992410 4.235614 2.118787 2.576333 18 H 4.207152 3.254378 4.613959 2.720850 4.059053 19 H 2.759504 4.965822 6.431000 4.203393 4.262674 20 H 2.136079 5.373955 6.604089 4.320591 3.862693 21 H 1.101470 6.999350 8.332120 5.908933 4.721958 22 H 1.098723 7.213698 8.608180 6.251093 5.595929 23 H 8.650158 2.138305 1.093699 3.158063 5.567795 24 H 8.772934 2.139258 1.094858 3.154418 5.358014 25 H 8.134023 2.204317 1.093247 2.554914 4.310529 26 H 6.035882 2.021952 2.501078 1.014188 2.258927 27 H 4.674545 4.926742 5.526182 3.591910 0.971222 28 H 5.715183 2.539431 3.986142 2.835812 4.969818 29 H 3.877011 5.255266 6.753137 4.908149 5.866604 30 H 1.948167 8.461340 9.679943 7.268478 5.748847 11 12 13 14 15 11 O 0.000000 12 O 2.735979 0.000000 13 O 4.095388 3.640772 0.000000 14 O 6.049849 4.167465 2.872236 0.000000 15 O 2.656344 5.177936 5.402528 7.862167 0.000000 16 H 4.127415 4.245469 2.051305 4.132588 4.567448 17 H 2.677139 4.127899 2.696520 5.442155 3.332171 18 H 2.083967 2.613686 3.295398 5.033859 3.196198 19 H 2.522021 2.080706 2.614815 4.091410 4.824893 20 H 4.059898 2.668546 2.084733 2.528993 5.618603 21 H 5.025917 3.427167 2.557143 2.096374 7.138116 22 H 4.909169 2.521538 3.321871 2.098129 7.193997 23 H 5.168643 7.327941 6.764128 9.265063 2.679549 24 H 5.170034 7.609634 6.746302 9.491439 2.703729 25 H 5.411915 7.407564 5.965673 8.615767 3.307703 26 H 4.155232 5.713173 3.803830 6.515894 3.157261 27 H 5.632271 5.910745 2.458990 4.614744 5.857085 28 H 0.988105 3.638019 4.662512 6.822897 1.723266 29 H 2.205754 0.974249 4.288496 5.124560 4.712986 30 H 6.789341 4.726271 3.729487 0.968625 8.733282 16 17 18 19 20 16 H 0.000000 17 H 3.060931 0.000000 18 H 2.582922 3.059868 0.000000 19 H 3.872692 2.624185 3.048444 0.000000 20 H 2.299077 3.975554 2.598979 3.061182 0.000000 21 H 4.439202 4.410179 4.763674 2.606530 3.039621 22 H 4.621133 5.144393 4.358676 2.967820 2.519808 23 H 5.283025 5.076686 4.853291 7.043430 6.982470 24 H 5.673155 4.583725 5.389998 6.869443 7.430065 25 H 4.570572 4.401633 4.974450 6.734862 6.618889 26 H 2.644973 2.569401 3.532163 4.843452 4.697845 27 H 2.299813 3.478835 4.649985 4.821286 3.954654 28 H 4.339398 2.871255 2.353734 3.423793 4.687015 29 H 4.717357 4.180521 2.643175 2.377426 3.471509 30 H 5.097690 6.237506 5.900887 4.679084 3.427285 21 22 23 24 25 21 H 0.000000 22 H 1.784773 0.000000 23 H 8.980634 9.066671 0.000000 24 H 8.888179 9.275726 1.762791 0.000000 25 H 8.362711 8.744644 1.782576 1.782515 0.000000 26 H 6.227498 6.727593 3.319321 3.215991 2.175305 27 H 4.780688 5.674483 6.287115 6.183913 4.975615 28 H 5.899216 5.819616 4.316863 4.332340 4.740527 29 H 4.233366 3.455259 7.027638 7.282157 7.290662 30 H 2.349777 2.337733 10.213898 10.404564 9.560804 26 27 28 29 30 26 H 0.000000 27 H 3.045855 0.000000 28 H 3.839453 5.831130 0.000000 29 H 5.788358 6.434152 3.074394 0.000000 30 H 7.444621 5.439310 7.612968 5.686295 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215813 -1.426779 0.074416 2 6 0 0.750447 -0.326105 -0.399664 3 6 0 0.219960 1.035754 0.092628 4 6 0 -1.268902 1.192749 -0.249963 5 6 0 -2.085380 -0.001884 0.247194 6 6 0 -3.551517 0.085054 -0.131611 7 6 0 3.223669 0.025112 0.151546 8 6 0 4.489916 -0.766142 0.446050 9 7 0 2.074958 -0.713895 0.112201 10 8 0 0.221702 -2.635321 -0.477919 11 8 0 0.833781 2.155664 -0.505400 12 8 0 -1.761054 2.387659 0.330421 13 8 0 -1.534766 -1.181725 -0.350398 14 8 0 -4.250756 -0.946880 0.554027 15 8 0 3.278634 1.246765 -0.002650 16 1 0 -0.199183 -1.467551 1.180083 17 1 0 0.751954 -0.329511 -1.497510 18 1 0 0.320196 1.062581 1.192928 19 1 0 -1.354620 1.228240 -1.348834 20 1 0 -2.015324 -0.067456 1.344765 21 1 0 -3.638935 -0.020935 -1.224479 22 1 0 -3.911894 1.083968 0.150329 23 1 0 4.961486 -0.348517 1.340134 24 1 0 5.188694 -0.628145 -0.385443 25 1 0 4.318963 -1.835475 0.596026 26 1 0 2.203393 -1.719876 0.103124 27 1 0 -0.365914 -3.335902 -0.150558 28 1 0 1.802749 2.073977 -0.329957 29 1 0 -1.072114 3.052334 0.149507 30 1 0 -5.188767 -0.866323 0.326261 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0478525 0.3618532 0.2796208 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1133.9091608505 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.951573257 A.U. after 12 cycles Convg = 0.4529D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003905611 RMS 0.000475367 Step number 16 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 3.30D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00146 0.00285 0.00512 0.00662 0.00952 Eigenvalues --- 0.01176 0.01315 0.01384 0.01397 0.01524 Eigenvalues --- 0.01985 0.02662 0.02877 0.03269 0.04318 Eigenvalues --- 0.04457 0.04557 0.04783 0.04987 0.05254 Eigenvalues --- 0.05366 0.05506 0.06047 0.06101 0.06158 Eigenvalues --- 0.06710 0.07002 0.07423 0.07637 0.07966 Eigenvalues --- 0.08137 0.09219 0.11170 0.11753 0.13000 Eigenvalues --- 0.13650 0.14018 0.15500 0.15943 0.15978 Eigenvalues --- 0.16020 0.16065 0.16184 0.16235 0.17017 Eigenvalues --- 0.17790 0.18284 0.18838 0.19583 0.20034 Eigenvalues --- 0.22192 0.24747 0.25235 0.25861 0.26791 Eigenvalues --- 0.27074 0.27860 0.28434 0.34140 0.34221 Eigenvalues --- 0.34260 0.34296 0.34374 0.34518 0.34565 Eigenvalues --- 0.34596 0.34623 0.34822 0.37053 0.38041 Eigenvalues --- 0.39370 0.41219 0.41557 0.41611 0.42262 Eigenvalues --- 0.45149 0.51256 0.51296 0.51394 0.51596 Eigenvalues --- 0.61434 0.63792 0.79319 0.963261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.502 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.44032 -0.44032 Cosine: 0.502 > 0.500 Length: 1.986 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04112309 RMS(Int)= 0.00129523 Iteration 2 RMS(Cart)= 0.00309534 RMS(Int)= 0.00032322 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00032321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032321 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90913 0.00063 0.00017 0.00130 0.00148 2.91061 R2 2.64364 0.00083 -0.00085 0.00214 0.00129 2.64493 R3 2.65918 -0.00056 0.00052 -0.00176 -0.00124 2.65794 R4 2.09106 0.00032 0.00025 0.00068 0.00092 2.09199 R5 2.91437 0.00042 -0.00391 0.00089 -0.00301 2.91135 R6 2.78163 0.00034 -0.00356 -0.00032 -0.00388 2.77775 R7 2.07464 0.00020 0.00001 0.00062 0.00063 2.07527 R8 2.90227 0.00057 -0.00049 0.00184 0.00135 2.90362 R9 2.66486 0.00014 -0.00029 0.00009 -0.00020 2.66465 R10 2.08849 -0.00049 -0.00010 -0.00169 -0.00179 2.08670 R11 2.89131 -0.00022 0.00001 -0.00040 -0.00039 2.89092 R12 2.67706 -0.00014 -0.00061 -0.00059 -0.00120 2.67587 R13 2.08395 -0.00000 0.00014 -0.00004 0.00010 2.08405 R14 2.86629 0.00001 -0.00013 0.00018 0.00005 2.86634 R15 2.70720 0.00045 -0.00046 0.00114 0.00067 2.70787 R16 2.08202 0.00003 0.00016 0.00019 0.00036 2.08238 R17 2.68841 -0.00009 0.00018 0.00010 0.00028 2.68869 R18 2.08148 -0.00004 -0.00011 -0.00009 -0.00021 2.08127 R19 2.07628 -0.00008 0.00001 -0.00023 -0.00022 2.07607 R20 2.87598 -0.00087 -0.00145 -0.00292 -0.00437 2.87161 R21 2.58224 -0.00391 -0.00361 -0.00784 -0.01145 2.57078 R22 2.32922 0.00160 0.00140 0.00237 0.00377 2.33299 R23 2.06679 0.00026 -0.00058 0.00047 -0.00011 2.06669 R24 2.06898 -0.00026 0.00027 -0.00062 -0.00035 2.06863 R25 2.06594 0.00016 0.00016 0.00075 0.00091 2.06685 R26 1.91654 -0.00068 -0.00181 -0.00170 -0.00352 1.91302 R27 1.83534 -0.00002 0.00011 -0.00005 0.00006 1.83541 R28 1.86725 -0.00154 0.00035 -0.00221 -0.00186 1.86539 R29 1.84106 -0.00017 0.00047 -0.00031 0.00016 1.84123 R30 1.83044 0.00006 0.00003 0.00019 0.00022 1.83066 A1 1.87526 0.00030 -0.00035 0.00103 0.00067 1.87593 A2 1.95070 0.00011 -0.00004 -0.00000 -0.00005 1.95065 A3 1.90141 -0.00019 0.00046 -0.00083 -0.00036 1.90105 A4 1.90116 -0.00035 0.00057 -0.00073 -0.00016 1.90100 A5 1.93690 -0.00022 -0.00020 -0.00231 -0.00251 1.93439 A6 1.89880 0.00034 -0.00045 0.00276 0.00232 1.90112 A7 1.89353 -0.00013 0.00430 -0.00058 0.00369 1.89722 A8 1.84350 -0.00023 0.00242 0.00022 0.00257 1.84607 A9 1.88241 0.00020 -0.00123 -0.00071 -0.00192 1.88049 A10 2.01657 0.00059 -0.00074 0.00893 0.00813 2.02470 A11 1.89908 -0.00023 -0.00161 -0.00550 -0.00710 1.89199 A12 1.92376 -0.00022 -0.00288 -0.00264 -0.00550 1.91826 A13 1.93106 -0.00029 -0.00002 -0.00252 -0.00254 1.92852 A14 2.00005 -0.00015 -0.00468 -0.00227 -0.00695 1.99310 A15 1.88393 0.00036 0.00176 0.00632 0.00807 1.89200 A16 1.81954 0.00040 0.00177 0.00157 0.00332 1.82286 A17 1.88339 -0.00008 0.00093 0.00016 0.00108 1.88447 A18 1.94277 -0.00025 0.00051 -0.00350 -0.00299 1.93978 A19 1.94446 0.00033 -0.00159 0.00365 0.00205 1.94651 A20 1.90882 0.00018 -0.00098 0.00095 -0.00003 1.90879 A21 1.87645 -0.00034 0.00115 -0.00374 -0.00259 1.87387 A22 1.91779 -0.00039 0.00243 -0.00234 0.00010 1.91789 A23 1.88329 0.00017 -0.00076 0.00133 0.00057 1.88386 A24 1.93274 0.00005 -0.00028 0.00015 -0.00014 1.93260 A25 1.97134 0.00015 0.00025 -0.00024 0.00002 1.97136 A26 1.87800 -0.00019 0.00036 0.00039 0.00075 1.87875 A27 1.91372 0.00007 0.00040 0.00156 0.00196 1.91568 A28 1.89077 0.00004 -0.00004 -0.00075 -0.00079 1.88998 A29 1.88985 -0.00006 -0.00045 0.00020 -0.00026 1.88959 A30 1.91995 -0.00001 -0.00055 -0.00125 -0.00179 1.91816 A31 1.88931 -0.00003 0.00029 -0.00000 0.00029 1.88960 A32 1.89546 0.00012 0.00072 0.00142 0.00213 1.89760 A33 1.88081 0.00015 0.00026 0.00068 0.00093 1.88174 A34 1.94913 -0.00009 -0.00036 -0.00071 -0.00107 1.94806 A35 1.95475 -0.00011 -0.00089 -0.00144 -0.00232 1.95242 A36 1.89237 -0.00002 0.00006 0.00019 0.00025 1.89262 A37 2.00846 0.00024 0.00042 -0.00075 -0.00036 2.00810 A38 2.09718 -0.00147 -0.00199 -0.00735 -0.00937 2.08781 A39 2.17720 0.00123 0.00191 0.00778 0.00965 2.18685 A40 1.89484 0.00037 -0.00118 0.00155 0.00037 1.89521 A41 1.89497 -0.00024 0.00057 -0.00167 -0.00109 1.89388 A42 1.98775 0.00016 0.00152 0.00203 0.00356 1.99131 A43 1.87290 -0.00005 0.00059 0.00007 0.00065 1.87355 A44 1.90580 -0.00026 0.00049 -0.00131 -0.00083 1.90497 A45 1.90421 0.00001 -0.00202 -0.00076 -0.00278 1.90143 A46 2.24460 0.00085 0.01016 0.01498 0.02284 2.26744 A47 1.95213 -0.00076 0.00355 -0.00174 -0.00061 1.95152 A48 2.01556 0.00025 0.00406 0.00742 0.00913 2.02468 A49 1.87639 -0.00011 0.00108 0.00038 0.00145 1.87784 A50 1.86074 -0.00052 -0.00476 -0.00798 -0.01274 1.84800 A51 1.82731 0.00000 -0.00286 -0.00203 -0.00489 1.82242 A52 1.95815 0.00030 0.00127 0.00010 0.00134 1.95950 A53 1.87792 -0.00004 -0.00075 0.00000 -0.00075 1.87717 D1 3.05535 -0.00012 -0.00652 0.00508 -0.00146 3.05389 D2 -1.05588 0.00038 -0.00358 0.01558 0.01201 -1.04387 D3 1.00103 0.00010 -0.00627 0.01228 0.00601 1.00705 D4 0.97062 0.00005 -0.00697 0.00533 -0.00166 0.96896 D5 -3.14061 0.00055 -0.00403 0.01583 0.01181 -3.12880 D6 -1.08369 0.00028 -0.00672 0.01253 0.00581 -1.07788 D7 -1.12816 -0.00031 -0.00670 0.00243 -0.00428 -1.13244 D8 1.04379 0.00019 -0.00376 0.01294 0.00919 1.05298 D9 3.10071 -0.00009 -0.00645 0.00964 0.00319 3.10390 D10 3.10238 0.00031 -0.02340 0.01478 -0.00862 3.09376 D11 -1.06469 0.00042 -0.02333 0.01496 -0.00837 -1.07306 D12 1.02534 0.00048 -0.02363 0.01648 -0.00716 1.01818 D13 -1.13984 0.00003 0.00682 -0.00199 0.00482 -1.13502 D14 3.07397 -0.00018 0.00692 -0.00278 0.00413 3.07809 D15 0.96047 0.00009 0.00708 -0.00120 0.00588 0.96635 D16 -0.86079 0.00008 0.00235 -0.00115 0.00122 -0.85957 D17 -2.91155 -0.00012 0.00320 0.00014 0.00334 -2.90821 D18 1.19635 0.00004 0.00449 0.00140 0.00591 1.20226 D19 -2.92605 0.00009 -0.00335 -0.00670 -0.01006 -2.93611 D20 1.30637 -0.00011 -0.00250 -0.00542 -0.00794 1.29843 D21 -0.86892 0.00005 -0.00120 -0.00416 -0.00537 -0.87428 D22 1.18287 0.00013 0.00239 -0.00533 -0.00294 1.17993 D23 -0.86789 -0.00008 0.00324 -0.00405 -0.00082 -0.86871 D24 -3.04318 0.00008 0.00453 -0.00279 0.00176 -3.04142 D25 -2.94041 0.00063 0.05186 0.07251 0.12437 -2.81604 D26 0.62060 -0.00031 0.00742 0.01326 0.02064 0.64124 D27 -0.84759 0.00066 0.05853 0.07727 0.13584 -0.71175 D28 2.71343 -0.00028 0.01409 0.01802 0.03210 2.74553 D29 1.31380 0.00063 0.05339 0.07452 0.12794 1.44175 D30 -1.40836 -0.00031 0.00895 0.01528 0.02420 -1.38416 D31 0.91556 0.00019 0.00096 -0.00197 -0.00100 0.91455 D32 3.03908 0.00004 0.00231 -0.00188 0.00044 3.03952 D33 -1.14452 0.00001 0.00209 -0.00336 -0.00127 -1.14579 D34 3.07418 0.00010 -0.00359 -0.00513 -0.00873 3.06545 D35 -1.08549 -0.00005 -0.00224 -0.00504 -0.00728 -1.09277 D36 1.01410 -0.00009 -0.00246 -0.00652 -0.00899 1.00511 D37 -1.14191 -0.00003 -0.00169 -0.00828 -0.00998 -1.15188 D38 0.98162 -0.00018 -0.00034 -0.00819 -0.00853 0.97309 D39 3.08120 -0.00022 -0.00057 -0.00968 -0.01024 3.07097 D40 -0.99748 0.00003 -0.04681 -0.03998 -0.08680 -1.08428 D41 -3.11077 0.00020 -0.04532 -0.03663 -0.08195 3.09047 D42 1.14638 0.00020 -0.04763 -0.03604 -0.08365 1.06273 D43 -3.09313 0.00011 -0.00370 0.00518 0.00148 -3.09165 D44 -1.00715 0.00012 -0.00336 0.00437 0.00101 -1.00614 D45 1.08074 0.00004 -0.00358 0.00399 0.00041 1.08115 D46 1.07175 -0.00008 -0.00306 0.00315 0.00009 1.07184 D47 -3.12546 -0.00007 -0.00272 0.00233 -0.00038 -3.12584 D48 -1.03757 -0.00015 -0.00294 0.00196 -0.00098 -1.03855 D49 -1.03717 -0.00001 -0.00369 0.00354 -0.00015 -1.03732 D50 1.04880 -0.00000 -0.00335 0.00272 -0.00062 1.04818 D51 3.13670 -0.00008 -0.00356 0.00234 -0.00122 3.13547 D52 0.76467 0.00003 -0.00112 0.01408 0.01297 0.77764 D53 2.90419 0.00031 -0.00216 0.01774 0.01556 2.91976 D54 -1.30014 0.00030 -0.00174 0.01799 0.01625 -1.28389 D55 -2.98004 -0.00011 -0.00035 -0.00583 -0.00619 -2.98622 D56 1.18390 -0.00006 -0.00051 -0.00581 -0.00632 1.17758 D57 -0.86263 -0.00018 -0.00110 -0.00716 -0.00827 -0.87089 D58 1.22455 0.00001 -0.00093 -0.00568 -0.00661 1.21794 D59 -0.89469 0.00006 -0.00109 -0.00565 -0.00674 -0.90143 D60 -2.94122 -0.00006 -0.00168 -0.00701 -0.00869 -2.94991 D61 -0.85720 0.00003 0.00001 -0.00388 -0.00387 -0.86107 D62 -2.97644 0.00009 -0.00015 -0.00386 -0.00401 -2.98045 D63 1.26021 -0.00003 -0.00075 -0.00521 -0.00596 1.25426 D64 1.12525 -0.00019 0.00067 -0.00385 -0.00320 1.12205 D65 -3.02137 -0.00010 0.00117 -0.00435 -0.00319 -3.02456 D66 -0.95867 -0.00016 0.00028 -0.00527 -0.00499 -0.96366 D67 3.11272 0.00003 0.00010 0.00144 0.00154 3.11426 D68 -1.08469 0.00011 0.00095 0.00276 0.00371 -1.08098 D69 1.04164 -0.00006 0.00013 0.00146 0.00160 1.04324 D70 -2.13284 0.00004 -0.01195 -0.00453 -0.01648 -2.14931 D71 2.11952 0.00002 -0.01232 -0.00454 -0.01686 2.10266 D72 -0.00569 0.00008 -0.01117 -0.00371 -0.01487 -0.02056 D73 0.98170 -0.00019 -0.00262 -0.01682 -0.01945 0.96225 D74 -1.04913 -0.00020 -0.00299 -0.01684 -0.01983 -1.06896 D75 3.10885 -0.00014 -0.00184 -0.01601 -0.01784 3.09101 D76 -2.90737 -0.00082 -0.01409 -0.04701 -0.06135 -2.96872 D77 -0.19781 -0.00004 0.03165 0.01230 0.04421 -0.15360 D78 0.26269 -0.00053 -0.02378 -0.03380 -0.05783 0.20486 D79 2.97225 0.00025 0.02195 0.02552 0.04772 3.01997 Item Value Threshold Converged? Maximum Force 0.003906 0.002500 NO RMS Force 0.000475 0.001667 YES Maximum Displacement 0.224113 0.010000 NO RMS Displacement 0.041362 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540227 0.000000 3 C 2.503519 1.540621 0.000000 4 C 2.841908 2.528274 1.536531 0.000000 5 C 2.357817 2.925242 2.535008 1.529809 0.000000 6 C 3.668095 4.327749 3.897616 2.539814 1.516802 7 C 3.720515 2.564671 3.150925 4.647397 5.288002 8 C 4.749487 3.861262 4.630456 6.108962 6.598280 9 N 2.400781 1.469924 2.553457 3.867181 4.226522 10 O 1.399634 2.372032 3.717325 4.114088 3.576608 11 O 3.776063 2.478422 1.410074 2.330228 3.710174 12 O 4.123867 3.765941 2.410171 1.416007 2.412288 13 O 1.406523 2.440724 2.865192 2.392185 1.432944 14 O 4.089898 5.126489 4.915246 3.757742 2.382824 15 O 4.393002 3.027156 3.043864 4.546908 5.488096 16 H 1.107032 2.168794 2.767023 3.208903 2.570319 17 H 2.146929 1.098186 2.155869 2.810107 3.338798 18 H 2.793589 2.160329 1.104234 2.151116 2.803410 19 H 3.218990 2.778915 2.142112 1.102834 2.143769 20 H 2.590314 3.280586 2.793953 2.166671 1.101946 21 H 3.924538 4.475785 4.213100 2.834077 2.141547 22 H 4.470157 4.902407 4.137283 2.679577 2.127747 23 H 5.393065 4.551433 5.076183 6.589608 7.089381 24 H 5.490758 4.460525 5.238043 6.702157 7.320932 25 H 4.571929 4.001617 5.024450 6.405720 6.658870 26 H 2.444736 2.071563 3.400035 4.547479 4.631516 27 H 1.929782 3.221864 4.421387 4.622703 3.778273 28 H 4.071866 2.640517 1.929910 3.192968 4.440583 29 H 4.561627 3.874366 2.396450 1.908247 3.218144 30 H 5.008849 6.004657 5.740584 4.465326 3.222620 6 7 8 9 10 6 C 0.000000 7 C 6.765136 0.000000 8 C 8.087289 1.519591 0.000000 9 N 5.689663 1.360399 2.431211 0.000000 10 O 4.664334 4.066431 4.751868 2.730326 0.000000 11 O 4.866809 3.267821 4.772790 3.181193 4.825072 12 O 2.952857 5.495295 6.978150 4.941907 5.460394 13 O 2.391248 4.927733 6.080191 3.668876 2.283391 14 O 1.422794 7.522565 8.713176 6.348124 4.887913 15 O 6.915534 1.234566 2.384931 2.305586 4.986517 16 H 3.925989 3.827244 4.748812 2.629730 2.070400 17 H 4.523799 3.042767 4.276924 2.113301 2.579288 18 H 4.213963 3.200320 4.568498 2.736240 4.071503 19 H 2.759959 4.976080 6.436790 4.197295 4.259916 20 H 2.136050 5.332534 6.561212 4.330595 3.865426 21 H 1.101361 7.000763 8.330046 5.908150 4.724652 22 H 1.098608 7.195341 8.586398 6.256311 5.597071 23 H 8.602713 2.136513 1.093643 3.156740 5.538161 24 H 8.774755 2.136291 1.094674 3.140600 5.397522 25 H 8.122996 2.205080 1.093731 2.553051 4.305513 26 H 6.041304 2.020685 2.497824 1.012327 2.255164 27 H 4.680898 4.919522 5.512321 3.587827 0.971255 28 H 5.712594 2.556947 4.000040 2.851369 4.991559 29 H 3.873137 5.239432 6.737893 4.913752 5.865679 30 H 1.947875 8.438649 9.652524 7.270082 5.745484 11 12 13 14 15 11 O 0.000000 12 O 2.744059 0.000000 13 O 4.095507 3.640869 0.000000 14 O 6.053852 4.170378 2.868056 0.000000 15 O 2.673093 5.142042 5.406544 7.832291 0.000000 16 H 4.131060 4.251603 2.052774 4.137517 4.508605 17 H 2.662042 4.116614 2.692620 5.431661 3.424488 18 H 2.081056 2.610748 3.305595 5.045387 3.096550 19 H 2.519605 2.080102 2.615857 4.090896 4.862783 20 H 4.067375 2.670324 2.083906 2.530880 5.555491 21 H 5.024744 3.423232 2.561327 2.095671 7.156222 22 H 4.918829 2.525352 3.322791 2.096562 7.172454 23 H 5.188594 7.297086 6.724279 9.196940 2.664006 24 H 5.144922 7.579805 6.763854 9.487858 2.700901 25 H 5.410257 7.399177 5.956780 8.598776 3.305507 26 H 4.144749 5.720118 3.806044 6.525720 3.162505 27 H 5.630181 5.914769 2.463829 4.617764 5.861829 28 H 0.987122 3.615871 4.674036 6.818136 1.749104 29 H 2.213864 0.974335 4.286700 5.125932 4.686564 30 H 6.792880 4.728880 3.725544 0.968742 8.708826 16 17 18 19 20 16 H 0.000000 17 H 3.061055 0.000000 18 H 2.600351 3.058700 0.000000 19 H 3.875585 2.609930 3.047120 0.000000 20 H 2.306501 3.970517 2.611050 3.062540 0.000000 21 H 4.446706 4.400690 4.769111 2.605337 3.040916 22 H 4.626990 5.137419 4.364692 2.974790 2.517962 23 H 5.197135 5.115824 4.797203 7.046390 6.906127 24 H 5.644640 4.644016 5.331151 6.886180 7.399605 25 H 4.543620 4.422361 4.962840 6.734573 6.600786 26 H 2.667788 2.553024 3.557985 4.832173 4.719441 27 H 2.297201 3.483087 4.663697 4.824199 3.959807 28 H 4.335440 2.910523 2.308851 3.438050 4.670884 29 H 4.726770 4.165514 2.643504 2.366785 3.477475 30 H 5.102630 6.225695 5.911440 4.678064 3.428974 21 22 23 24 25 21 H 0.000000 22 H 1.784754 0.000000 23 H 8.955387 9.020154 0.000000 24 H 8.912805 9.268854 1.763022 0.000000 25 H 8.359604 8.734849 1.782401 1.780993 0.000000 26 H 6.226554 6.736702 3.314454 3.214247 2.174778 27 H 4.791743 5.680599 6.232998 6.212634 4.958837 28 H 5.907045 5.813728 4.349343 4.323174 4.758810 29 H 4.222107 3.456444 7.018707 7.250937 7.289302 30 H 2.347115 2.335889 10.148681 10.404921 9.544574 26 27 28 29 30 26 H 0.000000 27 H 3.045300 0.000000 28 H 3.853172 5.848436 0.000000 29 H 5.794481 6.437107 3.050340 0.000000 30 H 7.452185 5.442360 7.608721 5.686239 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212906 -1.427766 0.060120 2 6 0 0.745295 -0.329050 -0.436845 3 6 0 0.228738 1.036486 0.055086 4 6 0 -1.266757 1.191841 -0.261599 5 6 0 -2.076955 0.002511 0.257429 6 6 0 -3.548883 0.089156 -0.098392 7 6 0 3.210375 0.024792 0.176108 8 6 0 4.472672 -0.768432 0.470320 9 7 0 2.081267 -0.720746 0.034779 10 8 0 0.212910 -2.639824 -0.495373 11 8 0 0.837529 2.144063 -0.570177 12 8 0 -1.747190 2.391399 0.317468 13 8 0 -1.538934 -1.183508 -0.340248 14 8 0 -4.237823 -0.941651 0.599563 15 8 0 3.264024 1.256701 0.115489 16 1 0 -0.172887 -1.465811 1.165774 17 1 0 0.719886 -0.334298 -1.534724 18 1 0 0.351245 1.081130 1.151595 19 1 0 -1.369589 1.219743 -1.359274 20 1 0 -1.989728 -0.057443 1.354280 21 1 0 -3.655811 -0.018029 -1.189297 22 1 0 -3.906052 1.087443 0.189347 23 1 0 4.907830 -0.397929 1.402747 24 1 0 5.197605 -0.576392 -0.327117 25 1 0 4.313000 -1.847299 0.552772 26 1 0 2.213103 -1.723871 0.000633 27 1 0 -0.363464 -3.340336 -0.148369 28 1 0 1.795852 2.091521 -0.339383 29 1 0 -1.064427 3.053448 0.105676 30 1 0 -5.179026 -0.861335 0.384743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0405976 0.3631323 0.2807313 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1134.2201878373 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.951850014 A.U. after 12 cycles Convg = 0.4983D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003969216 RMS 0.000581032 Step number 17 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 3.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00224 0.00284 0.00435 0.00513 0.00866 Eigenvalues --- 0.01032 0.01176 0.01387 0.01396 0.01522 Eigenvalues --- 0.01806 0.02679 0.02873 0.03266 0.04363 Eigenvalues --- 0.04427 0.04613 0.04798 0.05088 0.05254 Eigenvalues --- 0.05371 0.05510 0.06029 0.06095 0.06133 Eigenvalues --- 0.06714 0.07003 0.07407 0.07683 0.07969 Eigenvalues --- 0.08136 0.09222 0.11181 0.11742 0.13024 Eigenvalues --- 0.13656 0.13981 0.15632 0.15942 0.16018 Eigenvalues --- 0.16040 0.16082 0.16236 0.16702 0.16938 Eigenvalues --- 0.17830 0.18345 0.18893 0.19556 0.20113 Eigenvalues --- 0.22197 0.24267 0.25238 0.25826 0.26947 Eigenvalues --- 0.27222 0.27999 0.28432 0.34127 0.34176 Eigenvalues --- 0.34231 0.34296 0.34373 0.34513 0.34563 Eigenvalues --- 0.34587 0.34627 0.34812 0.36874 0.38032 Eigenvalues --- 0.39362 0.41269 0.41506 0.41626 0.42237 Eigenvalues --- 0.45761 0.51031 0.51275 0.51372 0.51449 Eigenvalues --- 0.59462 0.63529 0.93727 1.009461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.927 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.19267 -0.19267 Cosine: 0.927 > 0.500 Length: 1.079 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.02444349 RMS(Int)= 0.00060505 Iteration 2 RMS(Cart)= 0.00118411 RMS(Int)= 0.00039756 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00039756 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91061 0.00015 0.00028 -0.00026 0.00001 2.91062 R2 2.64493 0.00040 0.00025 0.00243 0.00268 2.64761 R3 2.65794 -0.00035 -0.00024 -0.00314 -0.00337 2.65457 R4 2.09199 0.00006 0.00018 0.00187 0.00205 2.09404 R5 2.91135 -0.00031 -0.00058 -0.00112 -0.00171 2.90964 R6 2.77775 -0.00036 -0.00075 -0.00294 -0.00369 2.77406 R7 2.07527 0.00008 0.00012 0.00082 0.00094 2.07621 R8 2.90362 0.00015 0.00026 0.00164 0.00190 2.90552 R9 2.66465 0.00109 -0.00004 0.00242 0.00238 2.66703 R10 2.08670 -0.00033 -0.00035 -0.00250 -0.00285 2.08385 R11 2.89092 -0.00008 -0.00008 0.00036 0.00030 2.89122 R12 2.67587 0.00047 -0.00023 0.00072 0.00049 2.67636 R13 2.08405 0.00004 0.00002 0.00037 0.00039 2.08444 R14 2.86634 -0.00007 0.00001 -0.00044 -0.00043 2.86591 R15 2.70787 0.00063 0.00013 0.00364 0.00378 2.71165 R16 2.08238 -0.00008 0.00007 -0.00016 -0.00009 2.08228 R17 2.68869 -0.00007 0.00005 0.00019 0.00024 2.68893 R18 2.08127 -0.00000 -0.00004 -0.00034 -0.00038 2.08089 R19 2.07607 0.00001 -0.00004 -0.00020 -0.00024 2.07583 R20 2.87161 0.00079 -0.00084 -0.00426 -0.00510 2.86651 R21 2.57078 -0.00131 -0.00221 -0.01619 -0.01839 2.55239 R22 2.33299 0.00055 0.00073 0.00536 0.00608 2.33907 R23 2.06669 0.00019 -0.00002 0.00066 0.00064 2.06733 R24 2.06863 -0.00005 -0.00007 -0.00061 -0.00068 2.06796 R25 2.06685 0.00004 0.00018 0.00125 0.00143 2.06828 R26 1.91302 0.00062 -0.00068 -0.00313 -0.00381 1.90921 R27 1.83541 -0.00015 0.00001 -0.00002 -0.00001 1.83539 R28 1.86539 -0.00051 -0.00036 -0.00316 -0.00352 1.86187 R29 1.84123 -0.00011 0.00003 -0.00016 -0.00013 1.84110 R30 1.83066 -0.00006 0.00004 0.00011 0.00015 1.83081 A1 1.87593 -0.00006 0.00013 0.00247 0.00266 1.87859 A2 1.95065 -0.00000 -0.00001 -0.00418 -0.00428 1.94637 A3 1.90105 -0.00005 -0.00007 -0.00001 -0.00009 1.90096 A4 1.90100 0.00002 -0.00003 -0.00063 -0.00064 1.90036 A5 1.93439 0.00005 -0.00048 -0.00299 -0.00349 1.93090 A6 1.90112 0.00004 0.00045 0.00518 0.00566 1.90677 A7 1.89722 0.00013 0.00071 -0.00594 -0.00540 1.89182 A8 1.84607 0.00140 0.00050 0.01121 0.01176 1.85783 A9 1.88049 -0.00016 -0.00037 0.00003 -0.00033 1.88015 A10 2.02470 -0.00182 0.00157 0.00273 0.00432 2.02902 A11 1.89199 0.00043 -0.00137 -0.00296 -0.00430 1.88769 A12 1.91826 0.00012 -0.00106 -0.00497 -0.00606 1.91221 A13 1.92852 -0.00025 -0.00049 -0.00788 -0.00846 1.92006 A14 1.99310 -0.00045 -0.00134 0.00058 -0.00070 1.99239 A15 1.89200 0.00014 0.00156 0.00777 0.00933 1.90133 A16 1.82286 0.00073 0.00064 0.00627 0.00695 1.82981 A17 1.88447 0.00012 0.00021 -0.00037 -0.00012 1.88435 A18 1.93978 -0.00026 -0.00058 -0.00687 -0.00746 1.93232 A19 1.94651 0.00019 0.00039 0.00284 0.00315 1.94965 A20 1.90879 0.00010 -0.00001 0.00176 0.00179 1.91058 A21 1.87387 -0.00017 -0.00050 -0.00441 -0.00489 1.86897 A22 1.91789 -0.00015 0.00002 -0.00326 -0.00320 1.91469 A23 1.88386 -0.00003 0.00011 0.00350 0.00362 1.88748 A24 1.93260 0.00005 -0.00003 -0.00043 -0.00047 1.93213 A25 1.97136 0.00002 0.00000 -0.00031 -0.00027 1.97110 A26 1.87875 -0.00001 0.00014 0.00434 0.00441 1.88316 A27 1.91568 -0.00005 0.00038 -0.00001 0.00038 1.91605 A28 1.88998 -0.00003 -0.00015 -0.00127 -0.00139 1.88859 A29 1.88959 0.00002 -0.00005 -0.00016 -0.00023 1.88937 A30 1.91816 0.00004 -0.00035 -0.00272 -0.00306 1.91510 A31 1.88960 -0.00022 0.00006 -0.00066 -0.00060 1.88899 A32 1.89760 -0.00007 0.00041 0.00093 0.00134 1.89893 A33 1.88174 0.00004 0.00018 0.00112 0.00130 1.88304 A34 1.94806 0.00011 -0.00021 -0.00106 -0.00127 1.94679 A35 1.95242 0.00013 -0.00045 -0.00061 -0.00106 1.95137 A36 1.89262 -0.00000 0.00005 0.00040 0.00045 1.89306 A37 2.00810 0.00126 -0.00007 0.00661 0.00651 2.01461 A38 2.08781 0.00107 -0.00181 -0.00491 -0.00675 2.08106 A39 2.18685 -0.00232 0.00186 -0.00127 0.00056 2.18740 A40 1.89521 0.00015 0.00007 0.00152 0.00159 1.89680 A41 1.89388 0.00006 -0.00021 0.00030 0.00009 1.89397 A42 1.99131 -0.00003 0.00069 0.00211 0.00279 1.99410 A43 1.87355 -0.00015 0.00013 -0.00045 -0.00033 1.87322 A44 1.90497 -0.00009 -0.00016 -0.00191 -0.00207 1.90290 A45 1.90143 0.00005 -0.00054 -0.00168 -0.00222 1.89921 A46 2.26744 -0.00397 0.00440 0.00038 0.00190 2.26934 A47 1.95152 0.00174 -0.00012 0.01175 0.00870 1.96022 A48 2.02468 0.00221 0.00176 0.01771 0.01659 2.04127 A49 1.87784 -0.00032 0.00028 -0.00391 -0.00363 1.87422 A50 1.84800 0.00020 -0.00245 -0.00138 -0.00383 1.84417 A51 1.82242 0.00097 -0.00094 0.00511 0.00417 1.82658 A52 1.95950 -0.00027 0.00026 0.00250 0.00267 1.96217 A53 1.87717 0.00005 -0.00014 -0.00055 -0.00069 1.87648 D1 3.05389 0.00051 -0.00028 0.02499 0.02471 3.07860 D2 -1.04387 -0.00075 0.00231 0.03170 0.03400 -1.00987 D3 1.00705 0.00002 0.00116 0.03165 0.03283 1.03987 D4 0.96896 0.00052 -0.00032 0.02665 0.02631 0.99528 D5 -3.12880 -0.00074 0.00227 0.03335 0.03561 -3.09319 D6 -1.07788 0.00003 0.00112 0.03331 0.03443 -1.04345 D7 -1.13244 0.00050 -0.00082 0.02283 0.02202 -1.11042 D8 1.05298 -0.00076 0.00177 0.02954 0.03132 1.08430 D9 3.10390 0.00001 0.00061 0.02949 0.03014 3.13404 D10 3.09376 0.00041 -0.00166 0.06257 0.06093 -3.12849 D11 -1.07306 0.00038 -0.00161 0.05863 0.05699 -1.01608 D12 1.01818 0.00048 -0.00138 0.06278 0.06141 1.07960 D13 -1.13502 -0.00013 0.00093 -0.00279 -0.00177 -1.13679 D14 3.07809 -0.00008 0.00079 -0.00290 -0.00206 3.07603 D15 0.96635 -0.00017 0.00113 -0.00201 -0.00085 0.96550 D16 -0.85957 -0.00010 0.00023 -0.02618 -0.02590 -0.88547 D17 -2.90821 -0.00056 0.00064 -0.02905 -0.02840 -2.93661 D18 1.20226 -0.00002 0.00114 -0.02650 -0.02537 1.17689 D19 -2.93611 -0.00081 -0.00194 -0.03803 -0.03994 -2.97605 D20 1.29843 -0.00127 -0.00153 -0.04091 -0.04244 1.25599 D21 -0.87428 -0.00073 -0.00103 -0.03836 -0.03940 -0.91369 D22 1.17993 0.00002 -0.00057 -0.03100 -0.03153 1.14840 D23 -0.86871 -0.00044 -0.00016 -0.03387 -0.03403 -0.90274 D24 -3.04142 0.00010 0.00034 -0.03132 -0.03100 -3.07242 D25 -2.81604 0.00072 0.02396 0.06295 0.08687 -2.72917 D26 0.64124 0.00019 0.00398 -0.05654 -0.05251 0.58873 D27 -0.71175 0.00078 0.02617 0.06530 0.09140 -0.62034 D28 2.74553 0.00026 0.00619 -0.05419 -0.04797 2.69756 D29 1.44175 0.00008 0.02465 0.05929 0.08391 1.52565 D30 -1.38416 -0.00044 0.00466 -0.06020 -0.05547 -1.43963 D31 0.91455 -0.00002 -0.00019 0.00854 0.00830 0.92285 D32 3.03952 -0.00001 0.00008 0.00751 0.00757 3.04709 D33 -1.14579 0.00001 -0.00024 0.00540 0.00514 -1.14064 D34 3.06545 -0.00025 -0.00168 0.00875 0.00703 3.07248 D35 -1.09277 -0.00024 -0.00140 0.00771 0.00630 -1.08647 D36 1.00511 -0.00022 -0.00173 0.00560 0.00387 1.00898 D37 -1.15188 -0.00012 -0.00192 0.00386 0.00192 -1.14997 D38 0.97309 -0.00011 -0.00164 0.00282 0.00118 0.97427 D39 3.07097 -0.00009 -0.00197 0.00071 -0.00124 3.06972 D40 -1.08428 0.00041 -0.01672 0.06020 0.04344 -1.04084 D41 3.09047 0.00049 -0.01579 0.06535 0.04958 3.14005 D42 1.06273 0.00006 -0.01612 0.06556 0.04945 1.11217 D43 -3.09165 0.00009 0.00028 0.01225 0.01255 -3.07910 D44 -1.00614 0.00006 0.00019 0.01338 0.01360 -0.99254 D45 1.08115 0.00009 0.00008 0.01267 0.01275 1.09389 D46 1.07184 -0.00007 0.00002 0.01036 0.01038 1.08222 D47 -3.12584 -0.00009 -0.00007 0.01149 0.01143 -3.11441 D48 -1.03855 -0.00007 -0.00019 0.01077 0.01058 -1.02797 D49 -1.03732 -0.00002 -0.00003 0.01066 0.01063 -1.02670 D50 1.04818 -0.00005 -0.00012 0.01179 0.01168 1.05986 D51 3.13547 -0.00003 -0.00024 0.01108 0.01083 -3.13689 D52 0.77764 -0.00001 0.00250 0.02968 0.03221 0.80985 D53 2.91976 0.00020 0.00300 0.03226 0.03523 2.95498 D54 -1.28389 0.00010 0.00313 0.03426 0.03739 -1.24650 D55 -2.98622 -0.00003 -0.00119 -0.00891 -0.01012 -2.99635 D56 1.17758 0.00001 -0.00122 -0.00778 -0.00902 1.16856 D57 -0.87089 0.00003 -0.00159 -0.00937 -0.01099 -0.88188 D58 1.21794 -0.00002 -0.00127 -0.01328 -0.01453 1.20341 D59 -0.90143 0.00002 -0.00130 -0.01216 -0.01343 -0.91486 D60 -2.94991 0.00004 -0.00167 -0.01374 -0.01539 -2.96530 D61 -0.86107 -0.00007 -0.00075 -0.00923 -0.00998 -0.87105 D62 -2.98045 -0.00003 -0.00077 -0.00810 -0.00888 -2.98933 D63 1.25426 -0.00001 -0.00115 -0.00969 -0.01084 1.24341 D64 1.12205 -0.00009 -0.00062 -0.01741 -0.01805 1.10400 D65 -3.02456 -0.00009 -0.00062 -0.01595 -0.01657 -3.04113 D66 -0.96366 -0.00005 -0.00096 -0.01843 -0.01938 -0.98304 D67 3.11426 0.00007 0.00030 0.00520 0.00549 3.11975 D68 -1.08098 -0.00009 0.00071 0.00528 0.00599 -1.07499 D69 1.04324 0.00008 0.00031 0.00460 0.00491 1.04815 D70 -2.14931 -0.00014 -0.00317 -0.01636 -0.01953 -2.16884 D71 2.10266 -0.00008 -0.00325 -0.01681 -0.02005 2.08262 D72 -0.02056 -0.00017 -0.00287 -0.01628 -0.01913 -0.03969 D73 0.96225 0.00005 -0.00375 -0.00151 -0.00527 0.95698 D74 -1.06896 0.00011 -0.00382 -0.00196 -0.00579 -1.07475 D75 3.09101 0.00002 -0.00344 -0.00143 -0.00487 3.08613 D76 -2.96872 -0.00036 -0.01182 -0.07588 -0.08796 -3.05667 D77 -0.15360 0.00006 0.00852 0.04666 0.05546 -0.09814 D78 0.20486 -0.00064 -0.01114 -0.09164 -0.10307 0.10179 D79 3.01997 -0.00022 0.00919 0.03090 0.04034 3.06032 Item Value Threshold Converged? Maximum Force 0.003969 0.002500 NO RMS Force 0.000581 0.001667 YES Maximum Displacement 0.124958 0.010000 NO RMS Displacement 0.024251 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540235 0.000000 3 C 2.497934 1.539717 0.000000 4 C 2.839462 2.520915 1.537535 0.000000 5 C 2.360120 2.924005 2.538681 1.529967 0.000000 6 C 3.668863 4.318368 3.899748 2.539532 1.516574 7 C 3.706635 2.555277 3.123912 4.621244 5.273787 8 C 4.742022 3.858569 4.599001 6.082159 6.585310 9 N 2.409877 1.467971 2.554479 3.865874 4.242158 10 O 1.401054 2.375459 3.717055 4.117679 3.579473 11 O 3.775824 2.478124 1.411334 2.338263 3.718429 12 O 4.119558 3.762470 2.412741 1.416266 2.409925 13 O 1.404737 2.435752 2.867494 2.397744 1.434943 14 O 4.089301 5.119805 4.919168 3.758118 2.382217 15 O 4.374808 3.014614 3.007997 4.508787 5.462852 16 H 1.108116 2.169538 2.749984 3.201277 2.577837 17 H 2.147049 1.098685 2.152238 2.782102 3.311728 18 H 2.781280 2.165373 1.102727 2.150796 2.805972 19 H 3.221529 2.763592 2.139435 1.103041 2.146765 20 H 2.599364 3.295681 2.804377 2.167047 1.101897 21 H 3.925016 4.456383 4.208838 2.830442 2.142188 22 H 4.472676 4.899436 4.146079 2.684978 2.128423 23 H 5.366377 4.535207 5.024047 6.540385 7.053789 24 H 5.498238 4.469166 5.218075 6.687476 7.320258 25 H 4.577844 4.009968 5.006654 6.394874 6.662288 26 H 2.447929 2.074077 3.394956 4.543741 4.638711 27 H 1.928585 3.223497 4.415172 4.608181 3.760389 28 H 4.048445 2.617331 1.927026 3.196634 4.442190 29 H 4.570103 3.884884 2.415953 1.911340 3.221435 30 H 5.006770 5.994202 5.744062 4.465716 3.221962 6 7 8 9 10 6 C 0.000000 7 C 6.745741 0.000000 8 C 8.071910 1.516892 0.000000 9 N 5.695826 1.350666 2.425843 0.000000 10 O 4.664312 4.059282 4.757351 2.725940 0.000000 11 O 4.874325 3.226582 4.725888 3.161635 4.833245 12 O 2.955064 5.471104 6.945798 4.949133 5.461393 13 O 2.391457 4.911248 6.070706 3.670399 2.282569 14 O 1.422920 7.511129 8.706046 6.364647 4.880030 15 O 6.884065 1.237784 2.380569 2.299989 4.979961 16 H 3.939120 3.807887 4.728343 2.657189 2.070026 17 H 4.479944 3.059241 4.311653 2.107617 2.597927 18 H 4.219548 3.181982 4.533529 2.762375 4.060714 19 H 2.758151 4.941404 6.408530 4.175190 4.271815 20 H 2.135648 5.336055 6.560119 4.375710 3.871147 21 H 1.101162 6.969826 8.308332 5.894319 4.727880 22 H 1.098481 7.180925 8.571699 6.270228 5.599305 23 H 8.566056 2.135574 1.093984 3.158218 5.526978 24 H 8.770797 2.133733 1.094316 3.127222 5.421959 25 H 8.125337 2.205182 1.094488 2.556464 4.320516 26 H 6.042485 2.020444 2.506730 1.010312 2.250790 27 H 4.653757 4.932325 5.546462 3.608516 0.971249 28 H 5.713918 2.495473 3.930326 2.805552 4.967147 29 H 3.868814 5.233097 6.722218 4.934090 5.879231 30 H 1.947579 8.423931 9.643009 7.281202 5.735486 11 12 13 14 15 11 O 0.000000 12 O 2.751298 0.000000 13 O 4.107557 3.643799 0.000000 14 O 6.062124 4.174563 2.858304 0.000000 15 O 2.614452 5.103840 5.384352 7.810082 0.000000 16 H 4.113699 4.239683 2.056115 4.157833 4.481504 17 H 2.670651 4.093513 2.671815 5.390057 3.433765 18 H 2.075767 2.613542 3.300351 5.054570 3.071612 19 H 2.526333 2.080158 2.630613 4.088809 4.815273 20 H 4.077035 2.662873 2.083420 2.534085 5.546576 21 H 5.027189 3.423196 2.567698 2.094746 7.113008 22 H 4.933048 2.533803 3.325290 2.095843 7.145143 23 H 5.120652 7.239434 6.694179 9.170026 2.657240 24 H 5.108008 7.557126 6.770720 9.491069 2.696712 25 H 5.378562 7.383051 5.961253 8.608690 3.305284 26 H 4.131992 5.719469 3.803886 6.532104 3.164851 27 H 5.630943 5.898591 2.435716 4.583698 5.867711 28 H 0.985261 3.637255 4.664124 6.820578 1.679925 29 H 2.232207 0.974269 4.296223 5.128257 4.665096 30 H 6.801094 4.735710 3.715867 0.968823 8.683175 16 17 18 19 20 16 H 0.000000 17 H 3.062473 0.000000 18 H 2.573602 3.060703 0.000000 19 H 3.873794 2.569258 3.043977 0.000000 20 H 2.321919 3.961987 2.621900 3.064923 0.000000 21 H 4.459204 4.344319 4.768107 2.599743 3.041602 22 H 4.637295 5.100510 4.377397 2.977632 2.514073 23 H 5.153918 5.136322 4.738478 6.998035 6.880533 24 H 5.635949 4.695712 5.305266 6.871121 7.408356 25 H 4.539036 4.466890 4.939943 6.723288 6.615778 26 H 2.678337 2.572544 3.559297 4.820361 4.746177 27 H 2.315457 3.482758 4.654715 4.812642 3.952523 28 H 4.303028 2.896647 2.317644 3.429076 4.684334 29 H 4.729558 4.154619 2.672191 2.355191 3.485477 30 H 5.122675 6.176816 5.922035 4.673959 3.432221 21 22 23 24 25 21 H 0.000000 22 H 1.784777 0.000000 23 H 8.914033 8.982572 0.000000 24 H 8.903599 9.264669 1.762796 0.000000 25 H 8.356551 8.737544 1.781980 1.779905 0.000000 26 H 6.216389 6.743063 3.320676 3.225600 2.190498 27 H 4.764485 5.656079 6.252578 6.261429 5.009039 28 H 5.895556 5.829912 4.271831 4.257750 4.698991 29 H 4.208100 3.455188 6.981057 7.241164 7.289078 30 H 2.343442 2.336262 10.120263 10.405249 9.552438 26 27 28 29 30 26 H 0.000000 27 H 3.071046 0.000000 28 H 3.811128 5.825752 0.000000 29 H 5.808993 6.435302 3.094169 0.000000 30 H 7.454476 5.404080 7.611400 5.686676 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216488 -1.428242 0.077316 2 6 0 0.738581 -0.338537 -0.444899 3 6 0 0.241478 1.027311 0.063114 4 6 0 -1.253749 1.194152 -0.253861 5 6 0 -2.076897 0.012206 0.262112 6 6 0 -3.543858 0.105931 -0.111036 7 6 0 3.195882 0.016814 0.159122 8 6 0 4.459652 -0.755430 0.486975 9 7 0 2.089002 -0.734471 -0.027122 10 8 0 0.201145 -2.652343 -0.461304 11 8 0 0.866697 2.134033 -0.550182 12 8 0 -1.728043 2.395881 0.326401 13 8 0 -1.541820 -1.185309 -0.319877 14 8 0 -4.244289 -0.925882 0.574135 15 8 0 3.240833 1.252319 0.098985 16 1 0 -0.165055 -1.450740 1.184008 17 1 0 0.678106 -0.338470 -1.541918 18 1 0 0.363577 1.067854 1.158309 19 1 0 -1.350501 1.226724 -1.352167 20 1 0 -2.002913 -0.042705 1.360150 21 1 0 -3.639491 0.003203 -1.203217 22 1 0 -3.902329 1.103439 0.177299 23 1 0 4.869306 -0.374156 1.426982 24 1 0 5.199793 -0.558688 -0.294696 25 1 0 4.316046 -1.837042 0.572979 26 1 0 2.209853 -1.737507 -0.020592 27 1 0 -0.410446 -3.334764 -0.139463 28 1 0 1.827411 2.039787 -0.352986 29 1 0 -1.058258 3.063643 0.092562 30 1 0 -5.181894 -0.844111 0.344289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0432836 0.3647471 0.2815352 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1135.5956592854 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.951840748 A.U. after 12 cycles Convg = 0.3847D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007231491 RMS 0.001248291 Step number 18 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.22D-02 RLast= 3.17D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00134 0.00285 0.00513 0.00607 0.00914 Eigenvalues --- 0.01024 0.01282 0.01379 0.01396 0.01524 Eigenvalues --- 0.01808 0.02757 0.02860 0.03264 0.04365 Eigenvalues --- 0.04422 0.04654 0.04812 0.05093 0.05271 Eigenvalues --- 0.05376 0.05517 0.06059 0.06098 0.06133 Eigenvalues --- 0.06706 0.07047 0.07393 0.07787 0.07975 Eigenvalues --- 0.08134 0.09215 0.11215 0.11791 0.13088 Eigenvalues --- 0.13655 0.14017 0.15829 0.15997 0.16028 Eigenvalues --- 0.16055 0.16087 0.16260 0.16724 0.16939 Eigenvalues --- 0.17835 0.18404 0.18936 0.19703 0.20125 Eigenvalues --- 0.22197 0.24913 0.25658 0.25812 0.27032 Eigenvalues --- 0.27342 0.28231 0.28431 0.34143 0.34219 Eigenvalues --- 0.34280 0.34332 0.34386 0.34550 0.34562 Eigenvalues --- 0.34598 0.34633 0.34818 0.37084 0.38171 Eigenvalues --- 0.40004 0.41280 0.41469 0.41638 0.42229 Eigenvalues --- 0.45864 0.51274 0.51297 0.51387 0.52080 Eigenvalues --- 0.63402 0.67259 0.95564 1.137331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.441 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03533926 RMS(Int)= 0.00083591 Iteration 2 RMS(Cart)= 0.00125971 RMS(Int)= 0.00001424 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00001420 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001420 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91062 -0.00039 0.00000 0.00054 0.00054 2.91116 R2 2.64761 -0.00023 0.00000 0.00011 0.00011 2.64772 R3 2.65457 0.00034 0.00000 0.00037 0.00037 2.65494 R4 2.09404 -0.00037 0.00000 -0.00084 -0.00084 2.09320 R5 2.90964 0.00285 0.00000 0.00222 0.00222 2.91186 R6 2.77406 0.00407 0.00000 0.00243 0.00243 2.77649 R7 2.07621 -0.00027 0.00000 -0.00022 -0.00022 2.07599 R8 2.90552 -0.00068 0.00000 -0.00037 -0.00037 2.90515 R9 2.66703 -0.00073 0.00000 0.00017 0.00017 2.66721 R10 2.08385 0.00073 0.00000 0.00032 0.00032 2.08417 R11 2.89122 -0.00016 0.00000 -0.00013 -0.00012 2.89109 R12 2.67636 -0.00010 0.00000 -0.00003 -0.00003 2.67632 R13 2.08444 -0.00004 0.00000 -0.00008 -0.00008 2.08437 R14 2.86591 -0.00005 0.00000 0.00016 0.00016 2.86607 R15 2.71165 -0.00093 0.00000 -0.00074 -0.00073 2.71092 R16 2.08228 -0.00016 0.00000 -0.00025 -0.00025 2.08203 R17 2.68893 -0.00001 0.00000 -0.00026 -0.00026 2.68867 R18 2.08089 0.00013 0.00000 0.00012 0.00012 2.08102 R19 2.07583 0.00006 0.00000 0.00005 0.00005 2.07588 R20 2.86651 0.00189 0.00000 0.00382 0.00382 2.87033 R21 2.55239 0.00599 0.00000 0.00365 0.00365 2.55604 R22 2.33907 -0.00207 0.00000 -0.00110 -0.00110 2.33797 R23 2.06733 -0.00008 0.00000 -0.00006 -0.00006 2.06727 R24 2.06796 0.00021 0.00000 0.00031 0.00031 2.06826 R25 2.06828 -0.00028 0.00000 -0.00051 -0.00051 2.06777 R26 1.90921 0.00217 0.00000 0.00195 0.00195 1.91116 R27 1.83539 0.00003 0.00000 -0.00019 -0.00019 1.83521 R28 1.86187 0.00217 0.00000 0.00178 0.00178 1.86365 R29 1.84110 -0.00022 0.00000 -0.00009 -0.00009 1.84101 R30 1.83081 -0.00013 0.00000 -0.00014 -0.00014 1.83067 A1 1.87859 -0.00030 0.00000 -0.00247 -0.00246 1.87613 A2 1.94637 0.00027 0.00000 0.00098 0.00097 1.94735 A3 1.90096 0.00007 0.00000 0.00019 0.00019 1.90115 A4 1.90036 -0.00044 0.00000 -0.00107 -0.00107 1.89929 A5 1.93090 0.00027 0.00000 0.00183 0.00183 1.93273 A6 1.90677 0.00012 0.00000 0.00054 0.00054 1.90731 A7 1.89182 -0.00084 0.00000 0.00146 0.00146 1.89328 A8 1.85783 -0.00269 0.00000 -0.00465 -0.00465 1.85318 A9 1.88015 0.00029 0.00000 -0.00151 -0.00151 1.87864 A10 2.02902 0.00394 0.00000 0.00387 0.00387 2.03289 A11 1.88769 -0.00073 0.00000 -0.00154 -0.00154 1.88615 A12 1.91221 -0.00019 0.00000 0.00200 0.00199 1.91419 A13 1.92006 0.00025 0.00000 0.00082 0.00081 1.92088 A14 1.99239 0.00228 0.00000 0.00076 0.00076 1.99316 A15 1.90133 -0.00061 0.00000 -0.00036 -0.00037 1.90097 A16 1.82981 -0.00251 0.00000 -0.00520 -0.00520 1.82462 A17 1.88435 -0.00019 0.00000 -0.00117 -0.00117 1.88318 A18 1.93232 0.00064 0.00000 0.00491 0.00490 1.93722 A19 1.94965 -0.00003 0.00000 0.00149 0.00149 1.95114 A20 1.91058 0.00010 0.00000 -0.00157 -0.00156 1.90902 A21 1.86897 0.00003 0.00000 0.00067 0.00067 1.86964 A22 1.91469 -0.00056 0.00000 -0.00055 -0.00054 1.91415 A23 1.88748 0.00042 0.00000 0.00003 0.00003 1.88751 A24 1.93213 0.00008 0.00000 -0.00002 -0.00002 1.93211 A25 1.97110 -0.00009 0.00000 -0.00015 -0.00015 1.97095 A26 1.88316 0.00013 0.00000 -0.00060 -0.00060 1.88255 A27 1.91605 -0.00018 0.00000 -0.00071 -0.00071 1.91534 A28 1.88859 -0.00001 0.00000 0.00034 0.00034 1.88893 A29 1.88937 0.00015 0.00000 0.00006 0.00006 1.88943 A30 1.91510 0.00000 0.00000 0.00112 0.00112 1.91622 A31 1.88899 -0.00008 0.00000 -0.00045 -0.00045 1.88855 A32 1.89893 -0.00017 0.00000 -0.00114 -0.00114 1.89779 A33 1.88304 -0.00024 0.00000 -0.00006 -0.00006 1.88298 A34 1.94679 0.00019 0.00000 0.00056 0.00056 1.94735 A35 1.95137 0.00025 0.00000 0.00106 0.00106 1.95242 A36 1.89306 0.00003 0.00000 -0.00005 -0.00005 1.89301 A37 2.01461 -0.00190 0.00000 -0.00249 -0.00250 2.01210 A38 2.08106 -0.00054 0.00000 0.00006 0.00004 2.08110 A39 2.18740 0.00244 0.00000 0.00257 0.00256 2.18996 A40 1.89680 -0.00017 0.00000 -0.00063 -0.00063 1.89617 A41 1.89397 0.00025 0.00000 0.00061 0.00061 1.89458 A42 1.99410 -0.00041 0.00000 -0.00061 -0.00061 1.99349 A43 1.87322 -0.00011 0.00000 -0.00084 -0.00084 1.87238 A44 1.90290 0.00024 0.00000 0.00060 0.00060 1.90350 A45 1.89921 0.00021 0.00000 0.00084 0.00084 1.90005 A46 2.26934 0.00723 0.00000 0.01307 0.01297 2.28231 A47 1.96022 -0.00338 0.00000 -0.00699 -0.00709 1.95313 A48 2.04127 -0.00379 0.00000 -0.00235 -0.00244 2.03883 A49 1.87422 -0.00014 0.00000 0.00054 0.00054 1.87476 A50 1.84417 0.00135 0.00000 -0.00308 -0.00308 1.84109 A51 1.82658 0.00008 0.00000 0.00099 0.00099 1.82758 A52 1.96217 0.00047 0.00000 -0.00124 -0.00124 1.96092 A53 1.87648 0.00015 0.00000 0.00039 0.00039 1.87687 D1 3.07860 -0.00122 0.00000 -0.00642 -0.00642 3.07218 D2 -1.00987 0.00139 0.00000 -0.00374 -0.00374 -1.01361 D3 1.03987 -0.00007 0.00000 -0.00456 -0.00456 1.03531 D4 0.99528 -0.00065 0.00000 -0.00412 -0.00413 0.99115 D5 -3.09319 0.00196 0.00000 -0.00145 -0.00145 -3.09464 D6 -1.04345 0.00050 0.00000 -0.00227 -0.00227 -1.04572 D7 -1.11042 -0.00102 0.00000 -0.00554 -0.00554 -1.11596 D8 1.08430 0.00158 0.00000 -0.00287 -0.00287 1.08143 D9 3.13404 0.00012 0.00000 -0.00369 -0.00369 3.13035 D10 -3.12849 0.00022 0.00000 -0.00242 -0.00242 -3.13091 D11 -1.01608 0.00012 0.00000 -0.00331 -0.00331 -1.01939 D12 1.07960 0.00016 0.00000 -0.00220 -0.00220 1.07740 D13 -1.13679 -0.00022 0.00000 -0.00115 -0.00115 -1.13794 D14 3.07603 0.00027 0.00000 0.00198 0.00198 3.07801 D15 0.96550 0.00013 0.00000 0.00007 0.00007 0.96557 D16 -0.88547 0.00023 0.00000 0.00714 0.00715 -0.87832 D17 -2.93661 0.00178 0.00000 0.01269 0.01270 -2.92392 D18 1.17689 -0.00022 0.00000 0.00599 0.00599 1.18288 D19 -2.97605 0.00173 0.00000 0.00951 0.00951 -2.96654 D20 1.25599 0.00328 0.00000 0.01506 0.01506 1.27105 D21 -0.91369 0.00128 0.00000 0.00835 0.00835 -0.90534 D22 1.14840 -0.00027 0.00000 0.00531 0.00531 1.15371 D23 -0.90274 0.00128 0.00000 0.01086 0.01086 -0.89188 D24 -3.07242 -0.00072 0.00000 0.00415 0.00415 -3.06827 D25 -2.72917 -0.00018 0.00000 0.08300 0.08300 -2.64617 D26 0.58873 -0.00003 0.00000 0.05718 0.05719 0.64592 D27 -0.62034 -0.00076 0.00000 0.08385 0.08384 -0.53651 D28 2.69756 -0.00061 0.00000 0.05803 0.05802 2.75558 D29 1.52565 0.00104 0.00000 0.08629 0.08629 1.61194 D30 -1.43963 0.00119 0.00000 0.06047 0.06048 -1.37915 D31 0.92285 0.00001 0.00000 -0.00449 -0.00449 0.91836 D32 3.04709 -0.00065 0.00000 -0.00526 -0.00526 3.04183 D33 -1.14064 -0.00049 0.00000 -0.00578 -0.00578 -1.14642 D34 3.07248 0.00136 0.00000 -0.00628 -0.00628 3.06620 D35 -1.08647 0.00069 0.00000 -0.00705 -0.00705 -1.09352 D36 1.00898 0.00086 0.00000 -0.00757 -0.00757 1.00141 D37 -1.14997 0.00072 0.00000 -0.00382 -0.00382 -1.15378 D38 0.97427 0.00006 0.00000 -0.00460 -0.00459 0.96968 D39 3.06972 0.00022 0.00000 -0.00511 -0.00511 3.06462 D40 -1.04084 -0.00102 0.00000 -0.09091 -0.09092 -1.13176 D41 3.14005 -0.00094 0.00000 -0.08885 -0.08885 3.05120 D42 1.11217 0.00036 0.00000 -0.08697 -0.08696 1.02521 D43 -3.07910 -0.00011 0.00000 -0.00124 -0.00124 -3.08034 D44 -0.99254 -0.00009 0.00000 -0.00131 -0.00131 -0.99385 D45 1.09389 -0.00012 0.00000 -0.00072 -0.00072 1.09317 D46 1.08222 0.00017 0.00000 0.00012 0.00012 1.08234 D47 -3.11441 0.00019 0.00000 0.00005 0.00005 -3.11435 D48 -1.02797 0.00016 0.00000 0.00064 0.00064 -1.02733 D49 -1.02670 0.00016 0.00000 0.00045 0.00045 -1.02624 D50 1.05986 0.00018 0.00000 0.00039 0.00039 1.06025 D51 -3.13689 0.00015 0.00000 0.00098 0.00097 -3.13591 D52 0.80985 -0.00010 0.00000 -0.01128 -0.01128 0.79857 D53 2.95498 -0.00044 0.00000 -0.01080 -0.01080 2.94418 D54 -1.24650 -0.00023 0.00000 -0.01112 -0.01112 -1.25762 D55 -2.99635 0.00012 0.00000 0.00098 0.00098 -2.99537 D56 1.16856 0.00004 0.00000 0.00124 0.00124 1.16980 D57 -0.88188 0.00023 0.00000 0.00195 0.00195 -0.87993 D58 1.20341 0.00002 0.00000 0.00159 0.00159 1.20501 D59 -0.91486 -0.00006 0.00000 0.00185 0.00185 -0.91301 D60 -2.96530 0.00013 0.00000 0.00256 0.00257 -2.96274 D61 -0.87105 -0.00006 0.00000 0.00003 0.00003 -0.87103 D62 -2.98933 -0.00014 0.00000 0.00029 0.00029 -2.98904 D63 1.24341 0.00005 0.00000 0.00100 0.00100 1.24442 D64 1.10400 0.00001 0.00000 0.00322 0.00322 1.10722 D65 -3.04113 -0.00003 0.00000 0.00289 0.00289 -3.03824 D66 -0.98304 0.00015 0.00000 0.00379 0.00380 -0.97925 D67 3.11975 -0.00002 0.00000 0.00089 0.00089 3.12064 D68 -1.07499 -0.00017 0.00000 -0.00046 -0.00046 -1.07546 D69 1.04815 0.00018 0.00000 0.00062 0.00062 1.04877 D70 -2.16884 -0.00011 0.00000 -0.01498 -0.01498 -2.18382 D71 2.08262 -0.00003 0.00000 -0.01398 -0.01397 2.06864 D72 -0.03969 -0.00020 0.00000 -0.01509 -0.01509 -0.05478 D73 0.95698 0.00011 0.00000 -0.00595 -0.00596 0.95103 D74 -1.07475 0.00019 0.00000 -0.00495 -0.00495 -1.07970 D75 3.08613 0.00001 0.00000 -0.00607 -0.00607 3.08006 D76 -3.05667 0.00025 0.00000 -0.01040 -0.01041 -3.06709 D77 -0.09814 0.00019 0.00000 0.01612 0.01614 -0.08200 D78 0.10179 0.00005 0.00000 -0.02003 -0.02005 0.08174 D79 3.06032 -0.00001 0.00000 0.00650 0.00651 3.06682 Item Value Threshold Converged? Maximum Force 0.007231 0.002500 NO RMS Force 0.001248 0.001667 YES Maximum Displacement 0.193695 0.010000 NO RMS Displacement 0.035561 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540520 0.000000 3 C 2.500428 1.540891 0.000000 4 C 2.839213 2.522433 1.537337 0.000000 5 C 2.358976 2.924588 2.539746 1.529901 0.000000 6 C 3.668344 4.320316 3.900415 2.539426 1.516659 7 C 3.693682 2.565853 3.124297 4.625264 5.260826 8 C 4.727300 3.865054 4.606848 6.088702 6.574153 9 N 2.406930 1.469257 2.559635 3.869262 4.241053 10 O 1.401112 2.373606 3.717637 4.115859 3.578159 11 O 3.776966 2.479811 1.411424 2.333501 3.715544 12 O 4.118408 3.762755 2.411231 1.416248 2.409395 13 O 1.404933 2.436955 2.868900 2.396856 1.434555 14 O 4.088116 5.120592 4.919757 3.757578 2.381794 15 O 4.360701 3.033075 3.002737 4.515429 5.444852 16 H 1.107671 2.169600 2.755287 3.202387 2.576827 17 H 2.146079 1.098568 2.152027 2.785123 3.313923 18 H 2.786818 2.166255 1.102897 2.149874 2.808230 19 H 3.222940 2.768486 2.139737 1.102999 2.146700 20 H 2.597168 3.293629 2.804775 2.166372 1.101764 21 H 3.924110 4.458937 4.208930 2.829980 2.141469 22 H 4.471744 4.900341 4.145332 2.683979 2.128472 23 H 5.338312 4.545177 5.045861 6.554521 7.035716 24 H 5.495861 4.475687 5.211858 6.688971 7.313571 25 H 4.563227 4.009293 5.016331 6.398608 6.653390 26 H 2.455939 2.071296 3.405826 4.549471 4.647497 27 H 1.928926 3.222366 4.417360 4.608019 3.760911 28 H 4.077349 2.657530 1.925630 3.190838 4.441223 29 H 4.567258 3.883332 2.410276 1.911985 3.220582 30 H 5.005595 5.995510 5.744763 4.465575 3.221768 6 7 8 9 10 6 C 0.000000 7 C 6.739459 0.000000 8 C 8.064393 1.518914 0.000000 9 N 5.696042 1.352599 2.427271 0.000000 10 O 4.663722 4.056110 4.744428 2.721170 0.000000 11 O 4.869107 3.263503 4.765521 3.175675 4.831383 12 O 2.954379 5.465444 6.948234 4.951299 5.459327 13 O 2.391513 4.907316 6.062425 3.669458 2.281905 14 O 1.422785 7.491617 8.684730 6.361574 4.880149 15 O 6.877811 1.237200 2.381916 2.302729 4.983158 16 H 3.937527 3.767144 4.693772 2.651699 2.071014 17 H 4.484608 3.101270 4.336820 2.110082 2.592133 18 H 4.220557 3.147505 4.521047 2.764799 4.065941 19 H 2.757797 4.970092 6.432460 4.183362 4.270706 20 H 2.135669 5.300162 6.531781 4.370276 3.870252 21 H 1.101227 6.979654 8.312487 5.896341 4.725887 22 H 1.098509 7.171744 8.564316 6.270173 5.598294 23 H 8.549887 2.136854 1.093952 3.164409 5.494295 24 H 8.771570 2.136072 1.094478 3.124369 5.432387 25 H 8.116046 2.206356 1.094219 2.556157 4.298380 26 H 6.048430 2.021526 2.503959 1.011341 2.244344 27 H 4.654796 4.918987 5.522570 3.602113 0.971149 28 H 5.711180 2.565587 4.002496 2.859993 5.008577 29 H 3.870417 5.231213 6.729039 4.934585 5.875740 30 H 1.947671 8.408424 9.624501 7.278910 5.735269 11 12 13 14 15 11 O 0.000000 12 O 2.748099 0.000000 13 O 4.103923 3.642733 0.000000 14 O 6.057991 4.173036 2.858939 0.000000 15 O 2.672873 5.090695 5.383971 7.784044 0.000000 16 H 4.120485 4.239558 2.056331 4.154466 4.424137 17 H 2.666830 4.096308 2.672794 5.393508 3.505735 18 H 2.079410 2.608661 3.304874 5.056127 2.998749 19 H 2.517478 2.080093 2.629885 4.088448 4.865254 20 H 4.076654 2.661270 2.083784 2.533590 5.490279 21 H 5.019401 3.423089 2.566109 2.095070 7.135165 22 H 4.926667 2.532270 3.325013 2.096477 7.132294 23 H 5.193410 7.253943 6.673547 9.130164 2.656168 24 H 5.122632 7.547024 6.776059 9.482765 2.700656 25 H 5.408298 7.388755 5.948363 8.590440 3.305678 26 H 4.139415 5.729159 3.806558 6.540739 3.166774 27 H 5.630285 5.898343 2.436621 4.585628 5.857382 28 H 0.986200 3.603711 4.684963 6.817715 1.757841 29 H 2.227320 0.974222 4.295180 5.127640 4.659488 30 H 6.796387 4.734899 3.716150 0.968750 8.663830 16 17 18 19 20 16 H 0.000000 17 H 3.061465 0.000000 18 H 2.583175 3.060495 0.000000 19 H 3.875888 2.576480 3.043557 0.000000 20 H 2.319776 3.961577 2.623836 3.064376 0.000000 21 H 4.457231 4.349828 4.768641 2.599046 3.041031 22 H 4.635981 5.104264 4.376191 2.975685 2.514504 23 H 5.099870 5.167784 4.735526 7.032403 6.840259 24 H 5.610466 4.727623 5.273297 6.894944 7.381355 25 H 4.520012 4.467740 4.947405 6.732593 6.601397 26 H 2.703759 2.548206 3.585118 4.818452 4.762892 27 H 2.316351 3.478344 4.662004 4.812594 3.954063 28 H 4.319267 2.951887 2.287436 3.441608 4.670083 29 H 4.726113 4.157811 2.658600 2.360216 3.480594 30 H 5.119217 6.181143 5.923358 4.673822 3.432004 21 22 23 24 25 21 H 0.000000 22 H 1.784817 0.000000 23 H 8.912213 8.971113 0.000000 24 H 8.920108 9.259798 1.762357 0.000000 25 H 8.349738 8.731175 1.782114 1.780351 0.000000 26 H 6.214594 6.750681 3.321861 3.219298 2.185669 27 H 4.763551 5.657167 6.202019 6.264227 4.979142 28 H 5.903739 5.813470 4.366854 4.303566 4.767775 29 H 4.212472 3.456043 7.007928 7.229988 7.297005 30 H 2.344258 2.337521 10.083491 10.400877 9.534732 26 27 28 29 30 26 H 0.000000 27 H 3.069175 0.000000 28 H 3.863229 5.862751 0.000000 29 H 5.814048 6.433457 3.048775 0.000000 30 H 7.461409 5.405374 7.607969 5.687764 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205733 -1.424268 0.062210 2 6 0 0.738703 -0.332574 -0.475792 3 6 0 0.240326 1.035809 0.027686 4 6 0 -1.260585 1.191142 -0.266495 5 6 0 -2.069452 0.007274 0.267161 6 6 0 -3.542674 0.092468 -0.083004 7 6 0 3.190813 0.021421 0.191627 8 6 0 4.455375 -0.764136 0.493099 9 7 0 2.094161 -0.726536 -0.068061 10 8 0 0.210807 -2.646727 -0.481115 11 8 0 0.842777 2.141407 -0.610143 12 8 0 -1.731974 2.392396 0.317064 13 8 0 -1.537369 -1.189102 -0.318945 14 8 0 -4.226686 -0.939243 0.618435 15 8 0 3.229476 1.257923 0.206785 16 1 0 -0.139697 -1.443599 1.167742 17 1 0 0.665438 -0.339636 -1.571892 18 1 0 0.378530 1.086623 1.120709 19 1 0 -1.375359 1.219152 -1.363148 20 1 0 -1.977675 -0.041928 1.363992 21 1 0 -3.654003 -0.016457 -1.173161 22 1 0 -3.900844 1.090128 0.205284 23 1 0 4.850715 -0.433560 1.458064 24 1 0 5.205488 -0.521236 -0.265987 25 1 0 4.314843 -1.849025 0.517197 26 1 0 2.225087 -1.728417 -0.111707 27 1 0 -0.391216 -3.332600 -0.149033 28 1 0 1.795806 2.102886 -0.359460 29 1 0 -1.064936 3.061413 0.079188 30 1 0 -5.168187 -0.864031 0.403039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0347612 0.3652757 0.2822595 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1135.0193613867 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.952044761 A.U. after 12 cycles Convg = 0.4538D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004586437 RMS 0.000719804 Step number 19 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.16D-01 RLast= 2.43D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00248 0.00285 0.00513 0.00582 0.00872 Eigenvalues --- 0.00996 0.01273 0.01389 0.01396 0.01526 Eigenvalues --- 0.01780 0.02751 0.02857 0.03331 0.04365 Eigenvalues --- 0.04422 0.04613 0.04803 0.05073 0.05257 Eigenvalues --- 0.05379 0.05533 0.06063 0.06105 0.06169 Eigenvalues --- 0.06744 0.07056 0.07388 0.07851 0.07975 Eigenvalues --- 0.08135 0.09223 0.11197 0.11798 0.12978 Eigenvalues --- 0.13651 0.14010 0.15854 0.15992 0.16036 Eigenvalues --- 0.16057 0.16098 0.16370 0.16505 0.17030 Eigenvalues --- 0.17826 0.18329 0.18926 0.19663 0.20341 Eigenvalues --- 0.22191 0.25005 0.25533 0.25937 0.26936 Eigenvalues --- 0.27117 0.27950 0.28433 0.34147 0.34221 Eigenvalues --- 0.34279 0.34317 0.34381 0.34528 0.34563 Eigenvalues --- 0.34599 0.34622 0.34818 0.37149 0.38108 Eigenvalues --- 0.39425 0.41284 0.41581 0.42043 0.42235 Eigenvalues --- 0.44975 0.51277 0.51303 0.51385 0.51903 Eigenvalues --- 0.62927 0.64968 0.95614 1.404921000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.397 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.76580 0.23420 Cosine: 0.995 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01325748 RMS(Int)= 0.00011928 Iteration 2 RMS(Cart)= 0.00021195 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000820 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91116 -0.00010 -0.00013 -0.00009 -0.00021 2.91095 R2 2.64772 -0.00021 -0.00003 -0.00034 -0.00036 2.64736 R3 2.65494 0.00022 -0.00009 0.00077 0.00068 2.65562 R4 2.09320 -0.00024 0.00020 -0.00071 -0.00052 2.09268 R5 2.91186 -0.00116 -0.00052 0.00136 0.00084 2.91270 R6 2.77649 -0.00076 -0.00057 0.00256 0.00199 2.77848 R7 2.07599 -0.00026 0.00005 -0.00059 -0.00054 2.07545 R8 2.90515 0.00003 0.00009 -0.00033 -0.00024 2.90490 R9 2.66721 -0.00014 -0.00004 -0.00098 -0.00102 2.66618 R10 2.08417 0.00007 -0.00008 0.00085 0.00077 2.08494 R11 2.89109 -0.00006 0.00003 0.00004 0.00007 2.89116 R12 2.67632 -0.00002 0.00001 -0.00011 -0.00010 2.67622 R13 2.08437 0.00001 0.00002 -0.00008 -0.00006 2.08431 R14 2.86607 -0.00000 -0.00004 0.00010 0.00006 2.86613 R15 2.71092 -0.00005 0.00017 -0.00064 -0.00046 2.71045 R16 2.08203 -0.00006 0.00006 -0.00029 -0.00023 2.08180 R17 2.68867 -0.00005 0.00006 -0.00037 -0.00031 2.68836 R18 2.08102 0.00009 -0.00003 0.00022 0.00019 2.08121 R19 2.07588 0.00005 -0.00001 0.00008 0.00006 2.07594 R20 2.87033 0.00119 -0.00089 0.00324 0.00235 2.87268 R21 2.55604 0.00320 -0.00086 0.00632 0.00547 2.56151 R22 2.33797 -0.00115 0.00026 -0.00192 -0.00166 2.33631 R23 2.06727 -0.00007 0.00001 -0.00000 0.00001 2.06728 R24 2.06826 0.00008 -0.00007 0.00018 0.00011 2.06837 R25 2.06777 -0.00009 0.00012 -0.00061 -0.00049 2.06728 R26 1.91116 0.00122 -0.00046 0.00230 0.00184 1.91300 R27 1.83521 0.00009 0.00004 0.00013 0.00018 1.83538 R28 1.86365 0.00024 -0.00042 0.00111 0.00070 1.86435 R29 1.84101 -0.00021 0.00002 -0.00037 -0.00035 1.84067 R30 1.83067 -0.00006 0.00003 -0.00011 -0.00008 1.83059 A1 1.87613 -0.00006 0.00058 -0.00003 0.00054 1.87667 A2 1.94735 0.00012 -0.00023 0.00047 0.00025 1.94759 A3 1.90115 0.00007 -0.00004 0.00044 0.00039 1.90154 A4 1.89929 0.00011 0.00025 -0.00094 -0.00069 1.89860 A5 1.93273 0.00017 -0.00043 0.00129 0.00087 1.93359 A6 1.90731 -0.00038 -0.00013 -0.00118 -0.00130 1.90601 A7 1.89328 0.00002 -0.00034 -0.00274 -0.00309 1.89019 A8 1.85318 0.00194 0.00109 -0.00047 0.00060 1.85379 A9 1.87864 -0.00037 0.00035 -0.00074 -0.00038 1.87826 A10 2.03289 -0.00236 -0.00091 -0.00182 -0.00273 2.03017 A11 1.88615 0.00084 0.00036 0.00416 0.00452 1.89066 A12 1.91419 0.00003 -0.00047 0.00146 0.00100 1.91519 A13 1.92088 0.00006 -0.00019 0.00083 0.00064 1.92152 A14 1.99316 -0.00072 -0.00018 0.00326 0.00308 1.99624 A15 1.90097 -0.00013 0.00009 -0.00400 -0.00391 1.89705 A16 1.82462 0.00081 0.00122 -0.00175 -0.00054 1.82407 A17 1.88318 0.00023 0.00027 -0.00035 -0.00008 1.88310 A18 1.93722 -0.00017 -0.00115 0.00202 0.00087 1.93810 A19 1.95114 -0.00005 -0.00035 -0.00077 -0.00112 1.95002 A20 1.90902 0.00009 0.00037 -0.00017 0.00019 1.90921 A21 1.86964 0.00013 -0.00016 0.00215 0.00199 1.87163 A22 1.91415 -0.00007 0.00013 -0.00182 -0.00169 1.91246 A23 1.88751 -0.00014 -0.00001 0.00058 0.00057 1.88809 A24 1.93211 0.00004 0.00001 0.00013 0.00013 1.93224 A25 1.97095 -0.00010 0.00003 -0.00025 -0.00022 1.97074 A26 1.88255 0.00009 0.00014 -0.00053 -0.00038 1.88217 A27 1.91534 -0.00011 0.00017 -0.00115 -0.00098 1.91436 A28 1.88893 -0.00009 -0.00008 0.00012 0.00004 1.88897 A29 1.88943 0.00013 -0.00001 0.00076 0.00075 1.89018 A30 1.91622 0.00008 -0.00026 0.00111 0.00084 1.91706 A31 1.88855 -0.00001 0.00010 -0.00000 0.00010 1.88865 A32 1.89779 -0.00009 0.00027 -0.00099 -0.00072 1.89707 A33 1.88298 -0.00018 0.00001 -0.00085 -0.00084 1.88214 A34 1.94735 0.00012 -0.00013 0.00084 0.00071 1.94806 A35 1.95242 0.00013 -0.00025 0.00106 0.00081 1.95324 A36 1.89301 0.00002 0.00001 -0.00017 -0.00016 1.89285 A37 2.01210 0.00037 0.00059 -0.00152 -0.00093 2.01117 A38 2.08110 0.00209 -0.00001 0.00402 0.00402 2.08511 A39 2.18996 -0.00246 -0.00060 -0.00251 -0.00311 2.18685 A40 1.89617 -0.00012 0.00015 -0.00025 -0.00010 1.89607 A41 1.89458 -0.00003 -0.00014 0.00009 -0.00005 1.89453 A42 1.99349 -0.00017 0.00014 -0.00205 -0.00190 1.99159 A43 1.87238 0.00003 0.00020 -0.00031 -0.00011 1.87227 A44 1.90350 0.00012 -0.00014 0.00071 0.00057 1.90406 A45 1.90005 0.00018 -0.00020 0.00188 0.00168 1.90173 A46 2.28231 -0.00459 -0.00304 -0.00304 -0.00614 2.27617 A47 1.95313 0.00254 0.00166 0.00197 0.00357 1.95670 A48 2.03883 0.00200 0.00057 -0.00107 -0.00056 2.03827 A49 1.87476 -0.00011 -0.00013 -0.00075 -0.00088 1.87388 A50 1.84109 -0.00078 0.00072 0.00047 0.00119 1.84228 A51 1.82758 -0.00015 -0.00023 0.00009 -0.00014 1.82744 A52 1.96092 -0.00056 0.00029 -0.00064 -0.00035 1.96057 A53 1.87687 0.00011 -0.00009 0.00058 0.00049 1.87736 D1 3.07218 0.00058 0.00150 0.00073 0.00223 3.07441 D2 -1.01361 -0.00106 0.00088 -0.00342 -0.00254 -1.01615 D3 1.03531 -0.00022 0.00107 -0.00233 -0.00126 1.03405 D4 0.99115 0.00042 0.00097 0.00162 0.00259 0.99374 D5 -3.09464 -0.00122 0.00034 -0.00252 -0.00218 -3.09683 D6 -1.04572 -0.00038 0.00053 -0.00144 -0.00091 -1.04663 D7 -1.11596 0.00078 0.00130 0.00250 0.00380 -1.11216 D8 1.08143 -0.00086 0.00067 -0.00164 -0.00097 1.08046 D9 3.13035 -0.00002 0.00086 -0.00056 0.00031 3.13066 D10 -3.13091 0.00016 0.00057 0.01554 0.01611 -3.11480 D11 -1.01939 0.00032 0.00078 0.01555 0.01633 -1.00306 D12 1.07740 0.00002 0.00052 0.01430 0.01481 1.09221 D13 -1.13794 -0.00014 0.00027 -0.00233 -0.00207 -1.14000 D14 3.07801 -0.00020 -0.00046 -0.00198 -0.00244 3.07557 D15 0.96557 -0.00024 -0.00002 -0.00227 -0.00229 0.96328 D16 -0.87832 -0.00009 -0.00167 -0.00170 -0.00337 -0.88170 D17 -2.92392 -0.00071 -0.00297 -0.00214 -0.00511 -2.92903 D18 1.18288 0.00015 -0.00140 -0.00403 -0.00543 1.17745 D19 -2.96654 -0.00106 -0.00223 0.00222 -0.00001 -2.96655 D20 1.27105 -0.00167 -0.00353 0.00178 -0.00175 1.26930 D21 -0.90534 -0.00082 -0.00196 -0.00011 -0.00207 -0.90740 D22 1.15371 -0.00007 -0.00124 -0.00181 -0.00305 1.15066 D23 -0.89188 -0.00069 -0.00254 -0.00225 -0.00479 -0.89668 D24 -3.06827 0.00016 -0.00097 -0.00414 -0.00511 -3.07338 D25 -2.64617 0.00020 -0.01944 -0.01249 -0.03194 -2.67811 D26 0.64592 0.00034 -0.01339 0.00551 -0.00788 0.63804 D27 -0.53651 0.00019 -0.01963 -0.01753 -0.03717 -0.57368 D28 2.75558 0.00032 -0.01359 0.00047 -0.01311 2.74248 D29 1.61194 -0.00042 -0.02021 -0.01210 -0.03231 1.57963 D30 -1.37915 -0.00029 -0.01416 0.00591 -0.00825 -1.38740 D31 0.91836 -0.00002 0.00105 0.00191 0.00296 0.92133 D32 3.04183 -0.00007 0.00123 -0.00101 0.00022 3.04205 D33 -1.14642 0.00011 0.00135 0.00030 0.00166 -1.14476 D34 3.06620 -0.00035 0.00147 0.00520 0.00667 3.07287 D35 -1.09352 -0.00041 0.00165 0.00228 0.00393 -1.08959 D36 1.00141 -0.00023 0.00177 0.00360 0.00537 1.00678 D37 -1.15378 -0.00003 0.00089 0.00647 0.00737 -1.14642 D38 0.96968 -0.00008 0.00108 0.00355 0.00463 0.97431 D39 3.06462 0.00010 0.00120 0.00487 0.00606 3.07068 D40 -1.13176 0.00049 0.02129 0.00523 0.02652 -1.10524 D41 3.05120 0.00027 0.02081 0.00355 0.02436 3.07555 D42 1.02521 -0.00037 0.02037 0.00397 0.02434 1.04955 D43 -3.08034 0.00002 0.00029 -0.00040 -0.00011 -3.08045 D44 -0.99385 -0.00009 0.00031 -0.00075 -0.00045 -0.99430 D45 1.09317 -0.00000 0.00017 -0.00039 -0.00022 1.09295 D46 1.08234 -0.00002 -0.00003 0.00158 0.00155 1.08389 D47 -3.11435 -0.00013 -0.00001 0.00122 0.00121 -3.11315 D48 -1.02733 -0.00004 -0.00015 0.00159 0.00143 -1.02590 D49 -1.02624 0.00005 -0.00011 0.00215 0.00204 -1.02420 D50 1.06025 -0.00005 -0.00009 0.00179 0.00170 1.06195 D51 -3.13591 0.00003 -0.00023 0.00215 0.00192 -3.13399 D52 0.79857 -0.00002 0.00264 -0.01010 -0.00745 0.79111 D53 2.94418 -0.00007 0.00253 -0.01235 -0.00982 2.93436 D54 -1.25762 -0.00026 0.00261 -0.01270 -0.01009 -1.26772 D55 -2.99537 0.00008 -0.00023 0.00490 0.00467 -2.99070 D56 1.16980 -0.00000 -0.00029 0.00447 0.00418 1.17398 D57 -0.87993 0.00013 -0.00046 0.00567 0.00522 -0.87471 D58 1.20501 0.00009 -0.00037 0.00563 0.00526 1.21026 D59 -0.91301 0.00000 -0.00043 0.00520 0.00477 -0.90824 D60 -2.96274 0.00013 -0.00060 0.00641 0.00580 -2.95693 D61 -0.87103 -0.00003 -0.00001 0.00382 0.00381 -0.86721 D62 -2.98904 -0.00012 -0.00007 0.00339 0.00332 -2.98572 D63 1.24442 0.00001 -0.00024 0.00459 0.00436 1.24878 D64 1.10722 0.00001 -0.00076 0.00074 -0.00002 1.10721 D65 -3.03824 -0.00011 -0.00068 0.00019 -0.00048 -3.03872 D66 -0.97925 0.00005 -0.00089 0.00181 0.00092 -0.97833 D67 3.12064 -0.00004 -0.00021 0.00001 -0.00019 3.12045 D68 -1.07546 -0.00009 0.00011 -0.00070 -0.00059 -1.07605 D69 1.04877 0.00012 -0.00015 0.00044 0.00029 1.04906 D70 -2.18382 0.00002 0.00351 0.00105 0.00456 -2.17926 D71 2.06864 0.00007 0.00327 0.00150 0.00477 2.07342 D72 -0.05478 -0.00002 0.00353 0.00039 0.00393 -0.05085 D73 0.95103 -0.00007 0.00139 0.00050 0.00189 0.95292 D74 -1.07970 -0.00002 0.00116 0.00095 0.00211 -1.07759 D75 3.08006 -0.00011 0.00142 -0.00016 0.00126 3.08132 D76 -3.06709 -0.00002 0.00244 0.00909 0.01152 -3.05557 D77 -0.08200 -0.00016 -0.00378 -0.00944 -0.01321 -0.09521 D78 0.08174 0.00005 0.00470 0.00965 0.01433 0.09607 D79 3.06682 -0.00009 -0.00152 -0.00888 -0.01040 3.05643 Item Value Threshold Converged? Maximum Force 0.004586 0.002500 NO RMS Force 0.000720 0.001667 YES Maximum Displacement 0.065995 0.010000 NO RMS Displacement 0.013241 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540406 0.000000 3 C 2.497916 1.541337 0.000000 4 C 2.838429 2.523258 1.537209 0.000000 5 C 2.358790 2.925819 2.538706 1.529936 0.000000 6 C 3.668433 4.321134 3.899597 2.539300 1.516692 7 C 3.702426 2.565805 3.126462 4.626680 5.268809 8 C 4.737988 3.867010 4.608539 6.091153 6.583325 9 N 2.408213 1.470308 2.558741 3.869601 4.242189 10 O 1.400921 2.373832 3.716339 4.115591 3.577362 11 O 3.776623 2.482208 1.410884 2.332494 3.714338 12 O 4.116587 3.763523 2.411245 1.416194 2.407950 13 O 1.405292 2.437352 2.867307 2.396354 1.434309 14 O 4.090861 5.123267 4.918544 3.757082 2.381779 15 O 4.365919 3.026834 3.003724 4.512287 5.450810 16 H 1.107398 2.169589 2.750419 3.199196 2.574342 17 H 2.145483 1.098282 2.155580 2.788297 3.316082 18 H 2.778009 2.164039 1.103305 2.150000 2.803511 19 H 3.223906 2.770197 2.141110 1.102967 2.147136 20 H 2.597108 3.294945 2.802527 2.165593 1.101643 21 H 3.922012 4.458288 4.208916 2.831245 2.141038 22 H 4.470925 4.899189 4.142418 2.680808 2.127899 23 H 5.355434 4.547750 5.044639 6.556321 7.049425 24 H 5.500973 4.476152 5.217566 6.691977 7.319990 25 H 4.570954 4.010363 5.013963 6.398833 6.658499 26 H 2.458433 2.075344 3.406016 4.552211 4.649747 27 H 1.928236 3.222083 4.414206 4.602204 3.753809 28 H 4.070320 2.649483 1.926250 3.191682 4.440987 29 H 4.563082 3.881731 2.407194 1.911713 3.218512 30 H 5.007996 5.997899 5.743789 4.465283 3.221912 6 7 8 9 10 6 C 0.000000 7 C 6.745410 0.000000 8 C 8.072520 1.520158 0.000000 9 N 5.697287 1.355492 2.430019 0.000000 10 O 4.663042 4.063032 4.755442 2.724254 0.000000 11 O 4.868350 3.254771 4.758298 3.175874 4.834115 12 O 2.953237 5.468419 6.950777 4.950661 5.458031 13 O 2.391377 4.913336 6.071235 3.671224 2.281479 14 O 1.422620 7.503044 8.698864 6.364676 4.882682 15 O 6.879771 1.236322 2.385055 2.302718 4.984177 16 H 3.935721 3.785247 4.712519 2.652607 2.071244 17 H 4.486271 3.090399 4.330663 2.111501 2.591456 18 H 4.217023 3.160197 4.528648 2.760300 4.057724 19 H 2.757194 4.965657 6.431064 4.185629 4.272828 20 H 2.136164 5.314271 6.545776 4.370714 3.869217 21 H 1.101327 6.979890 8.315540 5.896603 4.722655 22 H 1.098542 7.175791 8.570197 6.269354 5.596883 23 H 8.563082 2.137874 1.093959 3.165705 5.513481 24 H 8.775550 2.137164 1.094536 3.128868 5.434196 25 H 8.121662 2.205953 1.093958 2.555621 4.310234 26 H 6.051800 2.024559 2.506701 1.012314 2.250741 27 H 4.645151 4.934558 5.545268 3.609572 0.971243 28 H 5.711346 2.546604 3.985197 2.848904 5.000399 29 H 3.870918 5.226272 6.723164 4.929937 5.873172 30 H 1.947824 8.418536 9.637635 7.281881 5.737441 11 12 13 14 15 11 O 0.000000 12 O 2.744996 0.000000 13 O 4.104574 3.641321 0.000000 14 O 6.056481 4.168983 2.862044 0.000000 15 O 2.653172 5.093304 5.384651 7.793117 0.000000 16 H 4.115791 4.234446 2.055499 4.154635 4.444111 17 H 2.676133 4.100159 2.673103 5.397165 3.482416 18 H 2.079868 2.610858 3.298020 5.049684 3.024843 19 H 2.520833 2.080116 2.630661 4.089017 4.849311 20 H 4.072193 2.657944 2.084080 2.532675 5.507865 21 H 5.022060 3.425610 2.563336 2.095494 7.127863 22 H 4.921392 2.528414 3.324014 2.096920 7.133292 23 H 5.175285 7.254066 6.688634 9.152228 2.660943 24 H 5.124046 7.553390 6.778658 9.491512 2.703881 25 H 5.401849 7.386834 5.955831 8.600925 3.306521 26 H 4.143071 5.729585 3.810949 6.545333 3.167474 27 H 5.630187 5.891844 2.428298 4.580274 5.866880 28 H 0.986569 3.610481 4.680187 6.817525 1.731725 29 H 2.221807 0.974039 4.293443 5.124330 4.652874 30 H 6.795251 4.731515 3.718666 0.968707 8.670707 16 17 18 19 20 16 H 0.000000 17 H 3.060889 0.000000 18 H 2.570562 3.061411 0.000000 19 H 3.874502 2.581167 3.044986 0.000000 20 H 2.317365 3.963424 2.616907 3.064071 0.000000 21 H 4.453607 4.350149 4.766128 2.600212 3.040874 22 H 4.634113 5.103486 4.373424 2.969948 2.516205 23 H 5.127576 5.161199 4.742558 7.028890 6.860734 24 H 5.624946 4.717589 5.287921 6.892212 7.393883 25 H 4.530706 4.466347 4.943246 6.733453 6.607395 26 H 2.702001 2.555900 3.576823 4.825762 4.761978 27 H 2.321524 3.473607 4.654010 4.806719 3.950275 28 H 4.313342 2.944102 2.297965 3.440236 4.670938 29 H 4.716867 4.162103 2.656792 2.364019 3.474081 30 H 5.119256 6.184532 5.917777 4.674194 3.431591 21 22 23 24 25 21 H 0.000000 22 H 1.784825 0.000000 23 H 8.919417 8.980923 0.000000 24 H 8.917613 9.263066 1.762337 0.000000 25 H 8.353009 8.733970 1.782267 1.781257 0.000000 26 H 6.218268 6.751951 3.325182 3.221304 2.185655 27 H 4.748615 5.648376 6.236659 6.275427 5.003055 28 H 5.903066 5.813029 4.340331 4.296449 4.749611 29 H 4.218629 3.453648 6.995178 7.231100 7.287880 30 H 2.345319 2.338529 10.104485 10.408208 9.544944 26 27 28 29 30 26 H 0.000000 27 H 3.080415 0.000000 28 H 3.853841 5.855446 0.000000 29 H 5.811139 6.426324 3.054062 0.000000 30 H 7.466317 5.398700 7.608134 5.685912 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209634 -1.425682 0.067248 2 6 0 0.739683 -0.336690 -0.467301 3 6 0 0.240203 1.031219 0.037738 4 6 0 -1.258428 1.190871 -0.264965 5 6 0 -2.072217 0.008192 0.263923 6 6 0 -3.543435 0.096551 -0.093938 7 6 0 3.195932 0.022409 0.181735 8 6 0 4.462215 -0.759942 0.490499 9 7 0 2.093247 -0.731076 -0.050012 10 8 0 0.206016 -2.649750 -0.472633 11 8 0 0.847444 2.140223 -0.588330 12 8 0 -1.730887 2.391179 0.319544 13 8 0 -1.539329 -1.188313 -0.320584 14 8 0 -4.234191 -0.930066 0.608031 15 8 0 3.232489 1.258119 0.168487 16 1 0 -0.150272 -1.443395 1.172912 17 1 0 0.672188 -0.345753 -1.563469 18 1 0 0.371303 1.073370 1.132416 19 1 0 -1.368835 1.221424 -1.361966 20 1 0 -1.985448 -0.040928 1.361045 21 1 0 -3.648848 -0.015960 -1.184420 22 1 0 -3.898954 1.096899 0.188384 23 1 0 4.864795 -0.410600 1.445819 24 1 0 5.207511 -0.533660 -0.278487 25 1 0 4.317824 -1.843301 0.537707 26 1 0 2.224767 -1.734293 -0.082228 27 1 0 -0.408650 -3.330833 -0.153848 28 1 0 1.803649 2.087004 -0.351354 29 1 0 -1.057575 3.057844 0.093803 30 1 0 -5.174426 -0.852983 0.388008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0379457 0.3648000 0.2818528 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1135.0202505240 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.952116952 A.U. after 11 cycles Convg = 0.4592D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001458061 RMS 0.000181011 Step number 20 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 9.03D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00250 0.00285 0.00510 0.00607 0.00831 Eigenvalues --- 0.00952 0.01205 0.01385 0.01396 0.01511 Eigenvalues --- 0.01780 0.02729 0.02866 0.03278 0.04347 Eigenvalues --- 0.04431 0.04732 0.04820 0.05151 0.05289 Eigenvalues --- 0.05382 0.05539 0.06049 0.06093 0.06125 Eigenvalues --- 0.06736 0.07053 0.07388 0.07889 0.07982 Eigenvalues --- 0.08136 0.09246 0.11164 0.11767 0.13158 Eigenvalues --- 0.13650 0.14021 0.15811 0.15886 0.16002 Eigenvalues --- 0.16056 0.16100 0.16382 0.16654 0.17024 Eigenvalues --- 0.17853 0.18357 0.18961 0.19699 0.20221 Eigenvalues --- 0.22197 0.23837 0.25712 0.25863 0.27052 Eigenvalues --- 0.27398 0.28087 0.28430 0.34109 0.34216 Eigenvalues --- 0.34262 0.34292 0.34373 0.34495 0.34563 Eigenvalues --- 0.34593 0.34628 0.34816 0.36837 0.38002 Eigenvalues --- 0.39170 0.41262 0.41507 0.41932 0.42236 Eigenvalues --- 0.45226 0.51274 0.51305 0.51389 0.51829 Eigenvalues --- 0.56897 0.63615 0.95708 1.334541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.488 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.33202 -0.22660 -0.10542 Cosine: 0.992 > 0.500 Length: 1.035 GDIIS step was calculated using 3 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00962856 RMS(Int)= 0.00005935 Iteration 2 RMS(Cart)= 0.00014246 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91095 -0.00009 -0.00001 -0.00021 -0.00023 2.91072 R2 2.64736 -0.00010 -0.00011 -0.00004 -0.00014 2.64721 R3 2.65562 0.00013 0.00026 0.00047 0.00073 2.65635 R4 2.09268 -0.00007 -0.00026 -0.00013 -0.00039 2.09229 R5 2.91270 -0.00034 0.00051 -0.00083 -0.00032 2.91239 R6 2.77848 -0.00021 0.00092 -0.00046 0.00046 2.77894 R7 2.07545 -0.00012 -0.00020 -0.00031 -0.00051 2.07494 R8 2.90490 0.00002 -0.00012 -0.00012 -0.00024 2.90466 R9 2.66618 -0.00011 -0.00032 -0.00055 -0.00087 2.66531 R10 2.08494 0.00006 0.00029 -0.00006 0.00023 2.08518 R11 2.89116 0.00001 0.00001 0.00019 0.00020 2.89136 R12 2.67622 0.00007 -0.00004 0.00018 0.00014 2.67636 R13 2.08431 -0.00001 -0.00003 -0.00002 -0.00005 2.08425 R14 2.86613 0.00001 0.00004 0.00010 0.00014 2.86627 R15 2.71045 -0.00007 -0.00023 -0.00011 -0.00034 2.71011 R16 2.08180 -0.00001 -0.00010 -0.00007 -0.00017 2.08163 R17 2.68836 -0.00001 -0.00013 -0.00013 -0.00026 2.68810 R18 2.08121 0.00004 0.00008 0.00010 0.00017 2.08138 R19 2.07594 0.00003 0.00003 0.00006 0.00008 2.07603 R20 2.87268 0.00033 0.00118 0.00074 0.00192 2.87460 R21 2.56151 0.00146 0.00220 0.00114 0.00334 2.56485 R22 2.33631 -0.00072 -0.00067 -0.00052 -0.00118 2.33513 R23 2.06728 -0.00006 -0.00000 -0.00017 -0.00017 2.06711 R24 2.06837 0.00004 0.00007 0.00007 0.00014 2.06851 R25 2.06728 -0.00003 -0.00022 -0.00007 -0.00029 2.06699 R26 1.91300 0.00034 0.00082 0.00031 0.00113 1.91412 R27 1.83538 0.00005 0.00004 0.00015 0.00019 1.83557 R28 1.86435 0.00016 0.00042 0.00005 0.00047 1.86481 R29 1.84067 0.00003 -0.00012 0.00011 -0.00002 1.84065 R30 1.83059 -0.00002 -0.00004 -0.00002 -0.00006 1.83053 A1 1.87667 0.00000 -0.00008 0.00019 0.00011 1.87678 A2 1.94759 0.00004 0.00018 -0.00019 -0.00001 1.94759 A3 1.90154 -0.00001 0.00015 0.00008 0.00023 1.90177 A4 1.89860 0.00000 -0.00034 -0.00052 -0.00086 1.89775 A5 1.93359 0.00008 0.00048 0.00067 0.00115 1.93475 A6 1.90601 -0.00011 -0.00038 -0.00021 -0.00059 1.90542 A7 1.89019 0.00004 -0.00087 -0.00071 -0.00158 1.88861 A8 1.85379 0.00029 -0.00029 0.00122 0.00092 1.85471 A9 1.87826 -0.00006 -0.00029 -0.00091 -0.00120 1.87706 A10 2.03017 -0.00037 -0.00050 0.00012 -0.00038 2.02979 A11 1.89066 0.00014 0.00134 0.00172 0.00306 1.89372 A12 1.91519 -0.00002 0.00054 -0.00155 -0.00102 1.91418 A13 1.92152 0.00004 0.00030 -0.00032 -0.00002 1.92149 A14 1.99624 -0.00022 0.00110 -0.00004 0.00106 1.99729 A15 1.89705 -0.00005 -0.00134 -0.00098 -0.00231 1.89474 A16 1.82407 0.00024 -0.00073 0.00238 0.00165 1.82573 A17 1.88310 0.00003 -0.00015 0.00016 0.00001 1.88311 A18 1.93810 -0.00002 0.00081 -0.00108 -0.00027 1.93782 A19 1.95002 -0.00003 -0.00021 -0.00080 -0.00101 1.94901 A20 1.90921 -0.00001 -0.00010 0.00006 -0.00004 1.90917 A21 1.87163 0.00004 0.00073 0.00024 0.00097 1.87260 A22 1.91246 0.00004 -0.00062 -0.00002 -0.00063 1.91182 A23 1.88809 -0.00007 0.00019 0.00010 0.00029 1.88838 A24 1.93224 0.00003 0.00004 0.00043 0.00047 1.93271 A25 1.97074 -0.00003 -0.00009 -0.00036 -0.00045 1.97029 A26 1.88217 0.00002 -0.00019 0.00042 0.00023 1.88239 A27 1.91436 -0.00004 -0.00040 -0.00072 -0.00112 1.91324 A28 1.88897 -0.00003 0.00005 -0.00027 -0.00022 1.88875 A29 1.89018 0.00005 0.00025 0.00053 0.00078 1.89096 A30 1.91706 0.00004 0.00040 0.00043 0.00083 1.91789 A31 1.88865 0.00003 -0.00001 0.00021 0.00020 1.88885 A32 1.89707 -0.00005 -0.00036 -0.00032 -0.00068 1.89639 A33 1.88214 -0.00008 -0.00029 -0.00039 -0.00067 1.88147 A34 1.94806 0.00004 0.00029 0.00033 0.00062 1.94868 A35 1.95324 0.00004 0.00038 0.00017 0.00055 1.95379 A36 1.89285 0.00001 -0.00006 -0.00004 -0.00010 1.89275 A37 2.01117 -0.00035 -0.00057 -0.00266 -0.00323 2.00794 A38 2.08511 0.00052 0.00134 0.00052 0.00186 2.08697 A39 2.18685 -0.00017 -0.00076 0.00213 0.00137 2.18823 A40 1.89607 -0.00012 -0.00010 -0.00116 -0.00126 1.89481 A41 1.89453 0.00000 0.00005 0.00030 0.00035 1.89488 A42 1.99159 -0.00007 -0.00070 -0.00042 -0.00112 1.99047 A43 1.87227 0.00005 -0.00013 0.00038 0.00026 1.87253 A44 1.90406 0.00008 0.00025 0.00041 0.00065 1.90472 A45 1.90173 0.00007 0.00065 0.00054 0.00118 1.90292 A46 2.27617 -0.00062 -0.00067 0.00274 0.00202 2.27819 A47 1.95670 0.00039 0.00044 0.00013 0.00051 1.95721 A48 2.03827 0.00022 -0.00044 0.00003 -0.00047 2.03780 A49 1.87388 -0.00009 -0.00023 -0.00094 -0.00117 1.87271 A50 1.84228 -0.00017 0.00007 -0.00267 -0.00259 1.83969 A51 1.82744 -0.00011 0.00006 -0.00074 -0.00069 1.82675 A52 1.96057 -0.00013 -0.00025 0.00049 0.00024 1.96082 A53 1.87736 0.00006 0.00020 0.00030 0.00051 1.87787 D1 3.07441 0.00005 0.00006 0.00074 0.00081 3.07522 D2 -1.01615 -0.00019 -0.00124 0.00121 -0.00003 -1.01618 D3 1.03405 -0.00010 -0.00090 -0.00042 -0.00132 1.03272 D4 0.99374 0.00003 0.00042 0.00137 0.00179 0.99553 D5 -3.09683 -0.00022 -0.00088 0.00184 0.00096 -3.09587 D6 -1.04663 -0.00013 -0.00054 0.00020 -0.00034 -1.04696 D7 -1.11216 0.00015 0.00068 0.00170 0.00238 -1.10978 D8 1.08046 -0.00009 -0.00062 0.00217 0.00155 1.08201 D9 3.13066 -0.00001 -0.00029 0.00054 0.00025 3.13091 D10 -3.11480 0.00010 0.00509 0.01523 0.02032 -3.09448 D11 -1.00306 0.00015 0.00507 0.01481 0.01988 -0.98318 D12 1.09221 0.00007 0.00469 0.01463 0.01932 1.11153 D13 -1.14000 0.00001 -0.00081 0.00105 0.00024 -1.13976 D14 3.07557 -0.00002 -0.00060 0.00126 0.00066 3.07623 D15 0.96328 -0.00005 -0.00075 0.00089 0.00014 0.96342 D16 -0.88170 0.00002 -0.00037 -0.00323 -0.00360 -0.88530 D17 -2.92903 -0.00017 -0.00036 -0.00602 -0.00638 -2.93541 D18 1.17745 0.00005 -0.00117 -0.00380 -0.00497 1.17248 D19 -2.96655 -0.00014 0.00100 -0.00435 -0.00335 -2.96990 D20 1.26930 -0.00033 0.00101 -0.00714 -0.00613 1.26317 D21 -0.90740 -0.00011 0.00019 -0.00491 -0.00472 -0.91212 D22 1.15066 0.00004 -0.00045 -0.00377 -0.00423 1.14643 D23 -0.89668 -0.00015 -0.00045 -0.00656 -0.00701 -0.90368 D24 -3.07338 0.00008 -0.00126 -0.00434 -0.00560 -3.07898 D25 -2.67811 0.00013 -0.00185 0.03191 0.03006 -2.64805 D26 0.63804 0.00014 0.00341 0.01115 0.01456 0.65260 D27 -0.57368 0.00016 -0.00350 0.03198 0.02848 -0.54520 D28 2.74248 0.00018 0.00176 0.01122 0.01298 2.75546 D29 1.57963 0.00005 -0.00163 0.03310 0.03147 1.61110 D30 -1.38740 0.00007 0.00364 0.01234 0.01597 -1.37143 D31 0.92133 -0.00003 0.00051 0.00237 0.00288 0.92421 D32 3.04205 -0.00000 -0.00048 0.00187 0.00139 3.04344 D33 -1.14476 0.00004 -0.00006 0.00256 0.00250 -1.14226 D34 3.07287 -0.00013 0.00155 0.00359 0.00515 3.07802 D35 -1.08959 -0.00010 0.00056 0.00309 0.00365 -1.08593 D36 1.00678 -0.00006 0.00099 0.00378 0.00477 1.01155 D37 -1.14642 -0.00001 0.00204 0.00363 0.00568 -1.14074 D38 0.97431 0.00001 0.00105 0.00313 0.00418 0.97849 D39 3.07068 0.00006 0.00148 0.00382 0.00530 3.07598 D40 -1.10524 0.00016 -0.00078 -0.01046 -0.01125 -1.11648 D41 3.07555 0.00008 -0.00128 -0.01166 -0.01294 3.06261 D42 1.04955 -0.00009 -0.00109 -0.01266 -0.01375 1.03580 D43 -3.08045 0.00001 -0.00017 0.00041 0.00024 -3.08021 D44 -0.99430 -0.00004 -0.00029 0.00013 -0.00016 -0.99445 D45 1.09295 -0.00000 -0.00015 0.00049 0.00034 1.09329 D46 1.08389 0.00002 0.00053 0.00087 0.00140 1.08529 D47 -3.11315 -0.00003 0.00041 0.00059 0.00100 -3.11215 D48 -1.02590 0.00001 0.00054 0.00095 0.00149 -1.02440 D49 -1.02420 0.00000 0.00073 0.00030 0.00102 -1.02318 D50 1.06195 -0.00005 0.00060 0.00002 0.00062 1.06257 D51 -3.13399 -0.00001 0.00074 0.00038 0.00112 -3.13287 D52 0.79111 -0.00004 -0.00366 -0.00366 -0.00733 0.78379 D53 2.93436 -0.00005 -0.00440 -0.00462 -0.00902 2.92534 D54 -1.26772 -0.00009 -0.00452 -0.00425 -0.00877 -1.27649 D55 -2.99070 0.00003 0.00165 0.00196 0.00361 -2.98709 D56 1.17398 -0.00001 0.00152 0.00163 0.00314 1.17713 D57 -0.87471 0.00004 0.00194 0.00206 0.00400 -0.87072 D58 1.21026 0.00004 0.00191 0.00184 0.00375 1.21402 D59 -0.90824 0.00001 0.00178 0.00151 0.00329 -0.90495 D60 -2.95693 0.00006 0.00220 0.00194 0.00414 -2.95279 D61 -0.86721 -0.00001 0.00127 0.00118 0.00245 -0.86476 D62 -2.98572 -0.00005 0.00113 0.00085 0.00198 -2.98373 D63 1.24878 0.00000 0.00155 0.00128 0.00283 1.25161 D64 1.10721 0.00001 0.00033 -0.00162 -0.00128 1.10592 D65 -3.03872 -0.00004 0.00014 -0.00197 -0.00182 -3.04054 D66 -0.97833 0.00003 0.00070 -0.00125 -0.00054 -0.97887 D67 3.12045 -0.00001 0.00003 0.00073 0.00076 3.12121 D68 -1.07605 -0.00003 -0.00025 0.00067 0.00043 -1.07562 D69 1.04906 0.00004 0.00016 0.00098 0.00114 1.05020 D70 -2.17926 0.00004 -0.00006 -0.00595 -0.00601 -2.18527 D71 2.07342 0.00005 0.00011 -0.00594 -0.00582 2.06759 D72 -0.05085 0.00001 -0.00029 -0.00657 -0.00685 -0.05771 D73 0.95292 -0.00007 0.00000 -0.00644 -0.00644 0.94648 D74 -1.07759 -0.00006 0.00018 -0.00643 -0.00625 -1.08384 D75 3.08132 -0.00010 -0.00022 -0.00706 -0.00728 3.07404 D76 -3.05557 0.00001 0.00273 -0.01405 -0.01132 -3.06689 D77 -0.09521 -0.00000 -0.00268 0.00753 0.00485 -0.09036 D78 0.09607 0.00012 0.00264 -0.01351 -0.01087 0.08520 D79 3.05643 0.00011 -0.00277 0.00807 0.00530 3.06173 Item Value Threshold Converged? Maximum Force 0.001458 0.002500 YES RMS Force 0.000181 0.001667 YES Maximum Displacement 0.053020 0.010000 NO RMS Displacement 0.009612 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540285 0.000000 3 C 2.496253 1.541170 0.000000 4 C 2.838269 2.522995 1.537081 0.000000 5 C 2.359154 2.926073 2.537815 1.530042 0.000000 6 C 3.668820 4.320782 3.898791 2.539072 1.516765 7 C 3.699724 2.568811 3.122394 4.623884 5.264130 8 C 4.733759 3.868316 4.605797 6.088939 6.578594 9 N 2.409141 1.470551 2.558501 3.869690 4.243504 10 O 1.400844 2.373764 3.715175 4.115100 3.577046 11 O 3.776070 2.482529 1.410422 2.333523 3.714651 12 O 4.116124 3.763387 2.411164 1.416271 2.407562 13 O 1.405681 2.437558 2.866445 2.396496 1.434130 14 O 4.093710 5.124913 4.917667 3.756711 2.381899 15 O 4.360941 3.031649 2.997563 4.507873 5.441764 16 H 1.107194 2.169503 2.747402 3.198323 2.574282 17 H 2.144281 1.098012 2.157511 2.788438 3.315548 18 H 2.771696 2.162260 1.103428 2.149989 2.799727 19 H 3.224013 2.769521 2.141712 1.102940 2.147426 20 H 2.598362 3.295867 2.800611 2.164796 1.101551 21 H 3.920121 4.456245 4.208427 2.831900 2.140670 22 H 4.470728 4.897273 4.139986 2.678136 2.127495 23 H 5.345609 4.548387 5.042838 6.553254 7.040031 24 H 5.501491 4.479144 5.213833 6.690539 7.318243 25 H 4.564785 4.007576 5.009594 6.394522 6.652879 26 H 2.465297 2.076352 3.408470 4.555397 4.656598 27 H 1.927451 3.221288 4.411348 4.595646 3.746666 28 H 4.069852 2.653104 1.924217 3.191108 4.438802 29 H 4.559640 3.878622 2.403598 1.911294 3.217159 30 H 5.010259 5.999012 5.743088 4.465089 3.222198 6 7 8 9 10 6 C 0.000000 7 C 6.741851 0.000000 8 C 8.068585 1.521175 0.000000 9 N 5.698083 1.357259 2.429871 0.000000 10 O 4.662409 4.066086 4.755436 2.725401 0.000000 11 O 4.869432 3.252271 4.756984 3.173133 4.834805 12 O 2.953037 5.462197 6.946248 4.950853 5.457378 13 O 2.391102 4.912473 6.068823 3.672295 2.281033 14 O 1.422483 7.498864 8.694196 6.367911 4.885539 15 O 6.872908 1.235695 2.386713 2.304571 4.987293 16 H 3.936269 3.774896 4.702002 2.654519 2.071826 17 H 4.484619 3.103178 4.339394 2.110779 2.589644 18 H 4.214224 3.148052 4.519539 2.759642 4.052048 19 H 2.756645 4.968342 6.433193 4.184785 4.272468 20 H 2.136739 5.304749 6.537135 4.373314 3.870240 21 H 1.101420 6.979074 8.313370 5.895069 4.718929 22 H 1.098586 7.169449 8.564445 6.268906 5.595775 23 H 8.554113 2.137764 1.093867 3.167140 5.506538 24 H 8.775440 2.138367 1.094610 3.127251 5.441620 25 H 8.116139 2.205974 1.093806 2.552720 4.306179 26 H 6.057464 2.026336 2.504556 1.012911 2.254905 27 H 4.634489 4.941898 5.552708 3.616546 0.971341 28 H 5.710405 2.545166 3.985380 2.848542 5.003607 29 H 3.872079 5.216021 6.714751 4.925405 5.870232 30 H 1.948024 8.414814 9.633295 7.284542 5.739364 11 12 13 14 15 11 O 0.000000 12 O 2.744296 0.000000 13 O 4.106246 3.641074 0.000000 14 O 6.056809 4.166650 2.864163 0.000000 15 O 2.654070 5.082166 5.382387 7.782811 0.000000 16 H 4.112009 4.232990 2.055255 4.157067 4.426312 17 H 2.682291 4.100876 2.672200 5.397706 3.504028 18 H 2.079370 2.612664 3.292766 5.044928 3.003862 19 H 2.525421 2.080493 2.631428 4.089364 4.856001 20 H 4.069323 2.655729 2.084447 2.532538 5.488985 21 H 5.025663 3.427927 2.561034 2.095878 7.128147 22 H 4.919268 2.526051 3.323151 2.097216 7.122185 23 H 5.178157 7.249439 6.680407 9.139539 2.659777 24 H 5.119962 7.547607 6.781723 9.491811 2.708613 25 H 5.397628 7.381931 5.950641 8.596365 3.306735 26 H 4.140689 5.733799 3.816288 6.555707 3.169251 27 H 5.628395 5.886032 2.418210 4.574489 5.870962 28 H 0.986817 3.605351 4.681923 6.815063 1.733306 29 H 2.218282 0.974029 4.292356 5.122526 4.638956 30 H 6.796094 4.729946 3.720085 0.968676 8.661624 16 17 18 19 20 16 H 0.000000 17 H 3.059864 0.000000 18 H 2.561955 3.061684 0.000000 19 H 3.873922 2.580985 3.045636 0.000000 20 H 2.318460 3.963459 2.611377 3.063626 0.000000 21 H 4.452012 4.346764 4.763780 2.600769 3.040874 22 H 4.634927 5.099843 4.371293 2.965575 2.517498 23 H 5.109674 5.169988 4.733413 7.031144 6.845926 24 H 5.617952 4.730384 5.276895 6.896520 7.387068 25 H 4.522284 4.466569 4.935439 6.730716 6.600933 26 H 2.714770 2.549923 3.581034 4.825211 4.773104 27 H 2.328541 3.466418 4.649642 4.797226 3.949091 28 H 4.306340 2.958022 2.290325 3.446515 4.663065 29 H 4.710739 4.162522 2.654208 2.367357 3.468739 30 H 5.121471 6.184300 5.913833 4.674324 3.432017 21 22 23 24 25 21 H 0.000000 22 H 1.784870 0.000000 23 H 8.913202 8.971480 0.000000 24 H 8.920588 9.259224 1.762489 0.000000 25 H 8.346620 8.727644 1.782484 1.781945 0.000000 26 H 6.218798 6.756886 3.324698 3.217273 2.180465 27 H 4.731461 5.638964 6.236842 6.289444 5.009328 28 H 5.906535 5.808088 4.344141 4.293883 4.747624 29 H 4.223967 3.452918 6.988199 7.220504 7.278802 30 H 2.345990 2.339669 10.092317 10.409069 9.540196 26 27 28 29 30 26 H 0.000000 27 H 3.094709 0.000000 28 H 3.853588 5.857539 0.000000 29 H 5.809675 6.419026 3.045240 0.000000 30 H 7.475467 5.390745 7.606413 5.685689 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207592 -1.425787 0.065381 2 6 0 0.738973 -0.338646 -0.477405 3 6 0 0.241223 1.029506 0.028171 4 6 0 -1.257980 1.189434 -0.270881 5 6 0 -2.070060 0.008466 0.264720 6 6 0 -3.542336 0.095988 -0.089283 7 6 0 3.193472 0.025378 0.187209 8 6 0 4.459451 -0.760073 0.494354 9 7 0 2.095384 -0.730904 -0.066545 10 8 0 0.204924 -2.651551 -0.472854 11 8 0 0.848787 2.138597 -0.596388 12 8 0 -1.728210 2.391152 0.312712 13 8 0 -1.539455 -1.190021 -0.317360 14 8 0 -4.232252 -0.924757 0.621741 15 8 0 3.225217 1.260643 0.194730 16 1 0 -0.143828 -1.439235 1.170656 17 1 0 0.665894 -0.352925 -1.572890 18 1 0 0.374728 1.069234 1.122772 19 1 0 -1.372413 1.216983 -1.367522 20 1 0 -1.979279 -0.035702 1.361635 21 1 0 -3.650428 -0.023600 -1.178843 22 1 0 -3.895130 1.099024 0.187026 23 1 0 4.855162 -0.420688 1.456007 24 1 0 5.209336 -0.524372 -0.267413 25 1 0 4.314352 -1.843668 0.528697 26 1 0 2.232174 -1.733631 -0.109155 27 1 0 -0.419768 -3.327840 -0.163185 28 1 0 1.802873 2.088428 -0.349382 29 1 0 -1.051344 3.055041 0.089474 30 1 0 -5.173008 -0.848830 0.403692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0365191 0.3650906 0.2821568 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1135.1061743492 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.952139105 A.U. after 11 cycles Convg = 0.4291D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000775666 RMS 0.000136124 Step number 21 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 7.99D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00197 0.00286 0.00504 0.00623 0.00820 Eigenvalues --- 0.00943 0.01171 0.01382 0.01396 0.01501 Eigenvalues --- 0.01787 0.02689 0.02889 0.03350 0.04363 Eigenvalues --- 0.04477 0.04739 0.04843 0.05132 0.05293 Eigenvalues --- 0.05388 0.05542 0.06064 0.06093 0.06120 Eigenvalues --- 0.06742 0.07058 0.07401 0.07876 0.07987 Eigenvalues --- 0.08143 0.09253 0.11167 0.11768 0.13189 Eigenvalues --- 0.13649 0.14030 0.15704 0.15996 0.16017 Eigenvalues --- 0.16067 0.16101 0.16379 0.16810 0.17134 Eigenvalues --- 0.17916 0.18367 0.18980 0.19724 0.20449 Eigenvalues --- 0.22202 0.24252 0.25757 0.26162 0.27103 Eigenvalues --- 0.27531 0.28228 0.28431 0.34140 0.34213 Eigenvalues --- 0.34269 0.34313 0.34401 0.34507 0.34565 Eigenvalues --- 0.34600 0.34631 0.34817 0.36777 0.38054 Eigenvalues --- 0.39557 0.41359 0.41513 0.42124 0.42262 Eigenvalues --- 0.45550 0.51228 0.51290 0.51389 0.52033 Eigenvalues --- 0.57164 0.64263 0.95650 1.291381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.112 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.26566 -0.28515 0.00838 0.02633 -0.01521 Cosine: 0.753 > 0.500 Length: 1.334 GDIIS step was calculated using 5 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00483809 RMS(Int)= 0.00001877 Iteration 2 RMS(Cart)= 0.00003342 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000888 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91072 0.00002 -0.00006 0.00010 0.00004 2.91075 R2 2.64721 -0.00006 0.00001 -0.00019 -0.00018 2.64703 R3 2.65635 0.00004 0.00013 0.00034 0.00046 2.65681 R4 2.09229 0.00003 -0.00005 0.00006 0.00001 2.09230 R5 2.91239 -0.00036 -0.00015 -0.00019 -0.00034 2.91204 R6 2.77894 -0.00045 0.00000 -0.00030 -0.00030 2.77864 R7 2.07494 0.00001 -0.00011 0.00006 -0.00005 2.07489 R8 2.90466 0.00002 -0.00003 -0.00032 -0.00035 2.90432 R9 2.66531 0.00023 -0.00018 0.00030 0.00013 2.66544 R10 2.08518 -0.00002 -0.00000 -0.00001 -0.00001 2.08516 R11 2.89136 0.00009 0.00006 0.00028 0.00034 2.89170 R12 2.67636 0.00002 0.00005 -0.00000 0.00005 2.67641 R13 2.08425 0.00003 -0.00001 0.00011 0.00010 2.08436 R14 2.86627 0.00001 0.00003 0.00002 0.00005 2.86632 R15 2.71011 0.00004 -0.00002 -0.00014 -0.00016 2.70996 R16 2.08163 0.00002 -0.00004 0.00006 0.00002 2.08165 R17 2.68810 -0.00001 -0.00006 -0.00004 -0.00010 2.68801 R18 2.08138 -0.00001 0.00004 -0.00004 0.00000 2.08138 R19 2.07603 0.00001 0.00002 0.00005 0.00007 2.07610 R20 2.87460 -0.00006 0.00034 0.00006 0.00041 2.87501 R21 2.56485 0.00003 0.00046 0.00039 0.00085 2.56570 R22 2.33513 -0.00025 -0.00018 -0.00029 -0.00046 2.33466 R23 2.06711 -0.00001 -0.00004 -0.00000 -0.00004 2.06707 R24 2.06851 -0.00000 0.00002 0.00001 0.00004 2.06855 R25 2.06699 -0.00000 -0.00004 -0.00004 -0.00008 2.06692 R26 1.91412 -0.00026 0.00018 -0.00033 -0.00014 1.91398 R27 1.83557 0.00001 0.00005 -0.00001 0.00004 1.83561 R28 1.86481 -0.00007 0.00004 -0.00003 0.00001 1.86482 R29 1.84065 0.00010 0.00000 0.00020 0.00020 1.84085 R30 1.83053 0.00001 -0.00001 0.00001 -0.00000 1.83053 A1 1.87678 0.00008 0.00009 0.00008 0.00016 1.87694 A2 1.94759 -0.00007 -0.00008 -0.00025 -0.00034 1.94725 A3 1.90177 -0.00002 0.00005 0.00010 0.00015 1.90192 A4 1.89775 0.00002 -0.00021 -0.00048 -0.00069 1.89706 A5 1.93475 0.00000 0.00022 0.00024 0.00045 1.93520 A6 1.90542 -0.00001 -0.00005 0.00032 0.00027 1.90569 A7 1.88861 0.00017 -0.00046 0.00108 0.00062 1.88923 A8 1.85471 0.00025 0.00046 0.00068 0.00114 1.85586 A9 1.87706 -0.00004 -0.00030 -0.00057 -0.00087 1.87620 A10 2.02979 -0.00039 -0.00003 0.00003 0.00001 2.02980 A11 1.89372 0.00002 0.00068 -0.00030 0.00037 1.89409 A12 1.91418 0.00001 -0.00040 -0.00092 -0.00132 1.91285 A13 1.92149 -0.00004 -0.00016 -0.00002 -0.00018 1.92132 A14 1.99729 -0.00026 0.00020 -0.00031 -0.00011 1.99719 A15 1.89474 0.00009 -0.00039 0.00061 0.00021 1.89496 A16 1.82573 0.00027 0.00061 0.00045 0.00106 1.82679 A17 1.88311 -0.00000 0.00002 -0.00039 -0.00037 1.88274 A18 1.93782 -0.00005 -0.00026 -0.00037 -0.00063 1.93720 A19 1.94901 -0.00001 -0.00022 -0.00054 -0.00076 1.94825 A20 1.90917 -0.00007 0.00003 -0.00011 -0.00008 1.90909 A21 1.87260 0.00005 0.00014 0.00041 0.00054 1.87314 A22 1.91182 0.00014 -0.00018 0.00064 0.00046 1.91228 A23 1.88838 -0.00010 0.00012 -0.00035 -0.00023 1.88815 A24 1.93271 -0.00001 0.00012 -0.00005 0.00006 1.93278 A25 1.97029 -0.00002 -0.00012 -0.00017 -0.00028 1.97000 A26 1.88239 -0.00000 0.00014 0.00020 0.00034 1.88273 A27 1.91324 0.00003 -0.00026 0.00011 -0.00016 1.91308 A28 1.88875 0.00000 -0.00008 0.00007 -0.00002 1.88873 A29 1.89096 -0.00001 0.00019 -0.00014 0.00005 1.89101 A30 1.91789 0.00001 0.00015 -0.00007 0.00007 1.91797 A31 1.88885 0.00002 0.00005 0.00005 0.00010 1.88894 A32 1.89639 -0.00000 -0.00013 -0.00005 -0.00019 1.89621 A33 1.88147 0.00002 -0.00014 0.00019 0.00005 1.88152 A34 1.94868 -0.00001 0.00013 -0.00012 0.00001 1.94869 A35 1.95379 -0.00002 0.00010 -0.00005 0.00005 1.95384 A36 1.89275 -0.00000 -0.00002 -0.00000 -0.00002 1.89273 A37 2.00794 0.00029 -0.00071 0.00055 -0.00017 2.00777 A38 2.08697 0.00027 0.00031 0.00020 0.00051 2.08748 A39 2.18823 -0.00056 0.00040 -0.00074 -0.00034 2.18789 A40 1.89481 -0.00002 -0.00030 0.00000 -0.00030 1.89451 A41 1.89488 0.00002 0.00009 0.00017 0.00026 1.89514 A42 1.99047 0.00005 -0.00021 0.00021 0.00000 1.99047 A43 1.87253 0.00000 0.00007 -0.00006 0.00002 1.87255 A44 1.90472 -0.00001 0.00012 0.00001 0.00014 1.90485 A45 1.90292 -0.00004 0.00024 -0.00035 -0.00012 1.90280 A46 2.27819 -0.00078 0.00054 0.00061 0.00108 2.27927 A47 1.95721 0.00044 0.00028 0.00020 0.00041 1.95762 A48 2.03780 0.00032 0.00017 -0.00072 -0.00062 2.03718 A49 1.87271 0.00002 -0.00035 0.00030 -0.00005 1.87266 A50 1.83969 0.00013 -0.00074 0.00061 -0.00012 1.83956 A51 1.82675 0.00002 -0.00013 0.00014 0.00001 1.82676 A52 1.96082 -0.00006 0.00013 0.00039 0.00051 1.96133 A53 1.87787 -0.00001 0.00011 -0.00008 0.00003 1.87789 D1 3.07522 0.00006 0.00062 -0.00237 -0.00176 3.07346 D2 -1.01618 -0.00016 0.00060 -0.00127 -0.00067 -1.01685 D3 1.03272 -0.00004 0.00022 -0.00228 -0.00205 1.03067 D4 0.99553 0.00002 0.00087 -0.00169 -0.00082 0.99471 D5 -3.09587 -0.00020 0.00085 -0.00059 0.00026 -3.09560 D6 -1.04696 -0.00008 0.00048 -0.00159 -0.00112 -1.04808 D7 -1.10978 0.00009 0.00095 -0.00199 -0.00104 -1.11082 D8 1.08201 -0.00013 0.00094 -0.00089 0.00004 1.08205 D9 3.13091 -0.00000 0.00056 -0.00190 -0.00134 3.12957 D10 -3.09448 0.00003 0.00604 0.00118 0.00721 -3.08727 D11 -0.98318 0.00001 0.00587 0.00064 0.00651 -0.97667 D12 1.11153 0.00001 0.00580 0.00088 0.00668 1.11821 D13 -1.13976 0.00007 0.00009 0.00157 0.00166 -1.13809 D14 3.07623 -0.00000 0.00017 0.00193 0.00210 3.07833 D15 0.96342 -0.00001 0.00007 0.00174 0.00181 0.96523 D16 -0.88530 -0.00001 -0.00136 0.00037 -0.00099 -0.88629 D17 -2.93541 -0.00016 -0.00217 0.00001 -0.00215 -2.93756 D18 1.17248 0.00002 -0.00167 0.00025 -0.00142 1.17106 D19 -2.96990 -0.00021 -0.00160 -0.00134 -0.00295 -2.97285 D20 1.26317 -0.00036 -0.00241 -0.00170 -0.00411 1.25906 D21 -0.91212 -0.00018 -0.00191 -0.00147 -0.00337 -0.91550 D22 1.14643 0.00005 -0.00160 0.00011 -0.00149 1.14494 D23 -0.90368 -0.00011 -0.00241 -0.00024 -0.00265 -0.90633 D24 -3.07898 0.00008 -0.00190 -0.00001 -0.00192 -3.08089 D25 -2.64805 0.00003 0.00901 0.00527 0.01428 -2.63377 D26 0.65260 0.00008 0.00259 0.00470 0.00728 0.65989 D27 -0.54520 0.00019 0.00875 0.00718 0.01593 -0.52927 D28 2.75546 0.00024 0.00233 0.00661 0.00893 2.76439 D29 1.61110 -0.00007 0.00931 0.00604 0.01534 1.62644 D30 -1.37143 -0.00002 0.00289 0.00546 0.00834 -1.36309 D31 0.92421 -0.00003 0.00088 0.00022 0.00110 0.92531 D32 3.04344 0.00009 0.00054 0.00058 0.00112 3.04456 D33 -1.14226 0.00007 0.00077 0.00070 0.00147 -1.14079 D34 3.07802 -0.00020 0.00141 0.00011 0.00152 3.07954 D35 -1.08593 -0.00008 0.00107 0.00047 0.00154 -1.08439 D36 1.01155 -0.00010 0.00130 0.00059 0.00189 1.01344 D37 -1.14074 -0.00012 0.00144 -0.00028 0.00116 -1.13958 D38 0.97849 0.00000 0.00109 0.00009 0.00118 0.97967 D39 3.07598 -0.00002 0.00133 0.00021 0.00153 3.07751 D40 -1.11648 0.00005 -0.00183 -0.00638 -0.00821 -1.12470 D41 3.06261 0.00006 -0.00217 -0.00649 -0.00866 3.05395 D42 1.03580 -0.00007 -0.00241 -0.00610 -0.00851 1.02729 D43 -3.08021 -0.00001 0.00027 -0.00101 -0.00074 -3.08095 D44 -0.99445 -0.00003 0.00019 -0.00089 -0.00070 -0.99516 D45 1.09329 -0.00001 0.00030 -0.00080 -0.00050 1.09279 D46 1.08529 -0.00001 0.00050 -0.00095 -0.00045 1.08484 D47 -3.11215 -0.00002 0.00041 -0.00083 -0.00041 -3.11256 D48 -1.02440 -0.00000 0.00052 -0.00073 -0.00021 -1.02462 D49 -1.02318 -0.00002 0.00039 -0.00105 -0.00066 -1.02384 D50 1.06257 -0.00003 0.00031 -0.00093 -0.00062 1.06195 D51 -3.13287 -0.00001 0.00041 -0.00084 -0.00042 -3.13329 D52 0.78379 -0.00002 -0.00119 -0.00255 -0.00373 0.78005 D53 2.92534 0.00001 -0.00155 -0.00288 -0.00443 2.92091 D54 -1.27649 -0.00003 -0.00144 -0.00294 -0.00439 -1.28088 D55 -2.98709 -0.00001 0.00070 -0.00064 0.00006 -2.98703 D56 1.17713 -0.00001 0.00060 -0.00050 0.00011 1.17723 D57 -0.87072 -0.00001 0.00077 -0.00057 0.00020 -0.87051 D58 1.21402 0.00000 0.00066 -0.00084 -0.00018 1.21384 D59 -0.90495 0.00001 0.00056 -0.00069 -0.00013 -0.90509 D60 -2.95279 0.00000 0.00072 -0.00076 -0.00004 -2.95283 D61 -0.86476 -0.00000 0.00042 -0.00071 -0.00028 -0.86505 D62 -2.98373 0.00001 0.00032 -0.00056 -0.00024 -2.98397 D63 1.25161 -0.00000 0.00049 -0.00063 -0.00014 1.25147 D64 1.10592 0.00002 -0.00065 0.00036 -0.00030 1.10563 D65 -3.04054 -0.00000 -0.00076 0.00031 -0.00044 -3.04099 D66 -0.97887 -0.00001 -0.00050 0.00015 -0.00035 -0.97923 D67 3.12121 0.00000 0.00028 -0.00007 0.00021 3.12142 D68 -1.07562 0.00001 0.00022 -0.00018 0.00004 -1.07558 D69 1.05020 -0.00002 0.00036 -0.00031 0.00006 1.05025 D70 -2.18527 -0.00000 -0.00182 -0.00287 -0.00469 -2.18996 D71 2.06759 -0.00001 -0.00179 -0.00290 -0.00469 2.06290 D72 -0.05771 0.00000 -0.00202 -0.00271 -0.00473 -0.06244 D73 0.94648 -0.00003 -0.00176 -0.00221 -0.00397 0.94251 D74 -1.08384 -0.00004 -0.00173 -0.00224 -0.00397 -1.08781 D75 3.07404 -0.00003 -0.00197 -0.00205 -0.00401 3.07003 D76 -3.06689 0.00007 -0.00445 0.00081 -0.00365 -3.07054 D77 -0.09036 0.00002 0.00221 0.00148 0.00369 -0.08666 D78 0.08520 0.00010 -0.00451 0.00009 -0.00442 0.08077 D79 3.06173 0.00005 0.00215 0.00077 0.00292 3.06465 Item Value Threshold Converged? Maximum Force 0.000776 0.002500 YES RMS Force 0.000136 0.001667 YES Maximum Displacement 0.031701 0.010000 NO RMS Displacement 0.004833 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540303 0.000000 3 C 2.496679 1.540987 0.000000 4 C 2.839143 2.522541 1.536897 0.000000 5 C 2.359693 2.925425 2.537157 1.530222 0.000000 6 C 3.669271 4.320220 3.898202 2.539004 1.516789 7 C 3.698425 2.569710 3.119823 4.621725 5.260895 8 C 4.733259 3.868954 4.604407 6.087719 6.576860 9 N 2.410062 1.470391 2.558216 3.869380 4.243744 10 O 1.400748 2.373845 3.715331 4.114921 3.576977 11 O 3.776601 2.482341 1.410489 2.334379 3.715089 12 O 4.117369 3.763025 2.410960 1.416295 2.408120 13 O 1.405926 2.437493 2.866390 2.396876 1.434046 14 O 4.094250 5.124538 4.917042 3.756752 2.381960 15 O 4.357422 3.032541 2.992223 4.503232 5.434555 16 H 1.107199 2.169632 2.748628 3.200631 2.576031 17 H 2.143625 1.097987 2.157609 2.787549 3.314519 18 H 2.771667 2.162255 1.103421 2.149542 2.798003 19 H 3.224123 2.768814 2.142004 1.102995 2.147454 20 H 2.599181 3.295162 2.799474 2.164848 1.101563 21 H 3.920196 4.455610 4.207979 2.831648 2.140554 22 H 4.471306 4.896589 4.139265 2.677920 2.127579 23 H 5.343628 4.549559 5.043184 6.553112 7.037573 24 H 5.502007 4.479372 5.210198 6.687618 7.316157 25 H 4.565141 4.007788 5.009187 6.394281 6.652942 26 H 2.469427 2.076425 3.409570 4.556805 4.660182 27 H 1.927348 3.221188 4.411307 4.593946 3.744931 28 H 4.071951 2.656550 1.924193 3.191324 4.438380 29 H 4.559561 3.877041 2.401948 1.911397 3.217309 30 H 5.010709 5.998584 5.742467 4.465048 3.222256 6 7 8 9 10 6 C 0.000000 7 C 6.739271 0.000000 8 C 8.067235 1.521389 0.000000 9 N 5.698244 1.357711 2.430298 0.000000 10 O 4.661990 4.068243 4.757945 2.727147 0.000000 11 O 4.870347 3.249792 4.754288 3.170725 4.834826 12 O 2.953154 5.458489 6.944100 4.950759 5.457733 13 O 2.391042 4.911626 6.068707 3.672955 2.280591 14 O 1.422431 7.495614 8.692636 6.368739 4.885793 15 O 6.866863 1.235450 2.387052 2.304561 4.988518 16 H 3.937804 3.770043 4.698972 2.655836 2.072063 17 H 4.483621 3.108279 4.342307 2.109667 2.588049 18 H 4.212472 3.142756 4.517261 2.760914 4.052568 19 H 2.756635 4.968623 6.433105 4.183563 4.270858 20 H 2.136807 5.299044 6.533969 4.374050 3.871287 21 H 1.101420 6.978286 8.313014 5.894705 4.717572 22 H 1.098623 7.166006 8.562447 6.268878 5.595494 23 H 8.551824 2.137717 1.093849 3.168929 5.506795 24 H 8.774037 2.138760 1.094629 3.126178 5.446462 25 H 8.116339 2.206135 1.093765 2.553090 4.308608 26 H 6.060645 2.026303 2.504131 1.012835 2.258953 27 H 4.631157 4.945304 5.557926 3.620344 0.971363 28 H 5.710522 2.544897 3.984575 2.849401 5.007095 29 H 3.873068 5.210414 6.710220 4.923012 5.869449 30 H 1.947994 8.411838 9.631869 7.285209 5.739318 11 12 13 14 15 11 O 0.000000 12 O 2.744337 0.000000 13 O 4.107300 3.641598 0.000000 14 O 6.057402 4.166951 2.864079 0.000000 15 O 2.652297 5.073983 5.379418 7.774827 0.000000 16 H 4.112759 4.236124 2.055662 4.158373 4.416840 17 H 2.683423 4.099991 2.671733 5.396892 3.512945 18 H 2.078985 2.612612 3.291639 5.042935 2.991113 19 H 2.527862 2.080600 2.631429 4.089312 4.857249 20 H 4.068593 2.656347 2.084435 2.532810 5.476630 21 H 5.027177 3.427706 2.560882 2.095837 7.126064 22 H 4.919914 2.525954 3.323142 2.097234 7.114581 23 H 5.178862 7.248965 6.678775 9.135864 2.658656 24 H 5.113677 7.542515 6.782685 9.490887 2.710771 25 H 5.394958 7.381717 5.951271 8.597140 3.306782 26 H 4.137987 5.736008 3.819593 6.560729 3.168972 27 H 5.628023 5.885395 2.414769 4.572319 5.872024 28 H 0.986822 3.602400 4.684223 6.814522 1.732908 29 H 2.217117 0.974137 4.292568 5.123101 4.629671 30 H 6.796860 4.730111 3.719963 0.968674 8.654226 16 17 18 19 20 16 H 0.000000 17 H 3.059463 0.000000 18 H 2.562784 3.061871 0.000000 19 H 3.875317 2.579677 3.045676 0.000000 20 H 2.320729 3.962492 2.608886 3.063618 0.000000 21 H 4.453020 4.345644 4.762305 2.600496 3.040846 22 H 4.636900 5.098732 4.369554 2.965623 2.517567 23 H 5.104598 5.173700 4.732418 7.032546 6.841449 24 H 5.615605 4.733708 5.271987 6.895236 7.383218 25 H 4.521781 4.466850 4.935934 6.729990 6.601095 26 H 2.721444 2.545872 3.585346 4.823877 4.778875 27 H 2.331267 3.463089 4.651064 4.792849 3.950296 28 H 4.306362 2.965380 2.286634 3.450347 4.659825 29 H 4.711739 4.161468 2.652002 2.369243 3.467796 30 H 5.122729 6.183397 5.911877 4.674218 3.432302 21 22 23 24 25 21 H 0.000000 22 H 1.784887 0.000000 23 H 8.912200 8.969121 0.000000 24 H 8.920648 9.256304 1.762501 0.000000 25 H 8.346612 8.727581 1.782522 1.781854 0.000000 26 H 6.220087 6.759964 3.325715 3.215181 2.180160 27 H 4.725869 5.636276 6.239686 6.296817 5.015673 28 H 5.908682 5.806893 4.345717 4.289818 4.747238 29 H 4.225461 3.454054 6.986008 7.212466 7.275883 30 H 2.345953 2.339723 10.088824 10.408327 9.540926 26 27 28 29 30 26 H 0.000000 27 H 3.102559 0.000000 28 H 3.853961 5.860726 0.000000 29 H 5.808874 6.417489 3.040192 0.000000 30 H 7.480041 5.387782 7.606097 5.686605 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207113 -1.426945 0.065147 2 6 0 0.738326 -0.340217 -0.480473 3 6 0 0.241955 1.028670 0.023912 4 6 0 -1.257234 1.188949 -0.274076 5 6 0 -2.068757 0.009134 0.265413 6 6 0 -3.541617 0.096773 -0.086230 7 6 0 3.191583 0.026121 0.190896 8 6 0 4.459112 -0.758877 0.493839 9 7 0 2.096147 -0.731140 -0.073594 10 8 0 0.203093 -2.652927 -0.474110 11 8 0 0.850852 2.136615 -0.601531 12 8 0 -1.725982 2.392366 0.307262 13 8 0 -1.539922 -1.190847 -0.314990 14 8 0 -4.230957 -0.922111 0.627910 15 8 0 3.219330 1.261113 0.209941 16 1 0 -0.140762 -1.439999 1.170279 17 1 0 0.662976 -0.356648 -1.575749 18 1 0 0.375954 1.069617 1.118401 19 1 0 -1.373307 1.213775 -1.370665 20 1 0 -1.976037 -0.032630 1.362272 21 1 0 -3.651455 -0.024967 -1.175377 22 1 0 -3.893408 1.100616 0.188566 23 1 0 4.853518 -0.424391 1.457720 24 1 0 5.209058 -0.517284 -0.266046 25 1 0 4.316070 -1.842894 0.521566 26 1 0 2.236079 -1.733075 -0.122388 27 1 0 -0.424919 -3.327720 -0.167843 28 1 0 1.803391 2.089872 -0.347955 29 1 0 -1.047027 3.054545 0.084814 30 1 0 -5.172007 -0.846163 0.411145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0357014 0.3653040 0.2823325 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1135.1724148186 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.952145450 A.U. after 9 cycles Convg = 0.7923D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000477906 RMS 0.000088311 Step number 22 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 3.98D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00136 0.00285 0.00500 0.00602 0.00854 Eigenvalues --- 0.00936 0.01199 0.01381 0.01397 0.01478 Eigenvalues --- 0.01789 0.02627 0.02837 0.03353 0.04393 Eigenvalues --- 0.04447 0.04689 0.04821 0.05008 0.05282 Eigenvalues --- 0.05381 0.05532 0.06074 0.06115 0.06152 Eigenvalues --- 0.06741 0.07057 0.07417 0.07907 0.07994 Eigenvalues --- 0.08143 0.09235 0.11177 0.11772 0.12936 Eigenvalues --- 0.13660 0.14087 0.15671 0.15987 0.16026 Eigenvalues --- 0.16062 0.16105 0.16384 0.16762 0.17144 Eigenvalues --- 0.17879 0.18886 0.19144 0.19862 0.20397 Eigenvalues --- 0.22190 0.24656 0.25848 0.26192 0.27047 Eigenvalues --- 0.27789 0.28433 0.29106 0.34161 0.34222 Eigenvalues --- 0.34294 0.34351 0.34387 0.34551 0.34570 Eigenvalues --- 0.34601 0.34645 0.34817 0.36897 0.38200 Eigenvalues --- 0.40106 0.41262 0.41649 0.42129 0.42314 Eigenvalues --- 0.45749 0.51284 0.51369 0.51430 0.52390 Eigenvalues --- 0.60473 0.64061 0.95317 1.062121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.178 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.74153 -0.57874 -0.37739 0.11495 0.07349 DIIS coeff's: 0.02616 Cosine: 0.638 > 0.500 Length: 1.546 GDIIS step was calculated using 6 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00573366 RMS(Int)= 0.00002748 Iteration 2 RMS(Cart)= 0.00004531 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000930 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91075 -0.00002 -0.00002 -0.00020 -0.00022 2.91053 R2 2.64703 -0.00005 -0.00016 -0.00012 -0.00028 2.64675 R3 2.65681 0.00000 0.00037 0.00006 0.00043 2.65724 R4 2.09230 0.00002 0.00009 -0.00005 0.00003 2.09234 R5 2.91204 -0.00033 -0.00066 -0.00042 -0.00108 2.91096 R6 2.77864 -0.00029 -0.00072 0.00015 -0.00058 2.77806 R7 2.07489 0.00004 -0.00001 0.00014 0.00014 2.07503 R8 2.90432 0.00002 -0.00026 -0.00018 -0.00044 2.90388 R9 2.66544 0.00012 0.00009 0.00010 0.00019 2.66563 R10 2.08516 -0.00005 -0.00010 -0.00012 -0.00021 2.08495 R11 2.89170 0.00004 0.00028 0.00002 0.00029 2.89199 R12 2.67641 -0.00005 0.00007 -0.00024 -0.00017 2.67624 R13 2.08436 0.00001 0.00008 0.00002 0.00010 2.08446 R14 2.86632 0.00001 0.00004 0.00000 0.00004 2.86636 R15 2.70996 0.00002 -0.00010 -0.00010 -0.00020 2.70976 R16 2.08165 0.00001 0.00007 -0.00000 0.00006 2.08172 R17 2.68801 0.00001 -0.00003 0.00004 0.00001 2.68802 R18 2.08138 -0.00001 -0.00001 -0.00001 -0.00002 2.08136 R19 2.07610 -0.00001 0.00005 -0.00004 0.00001 2.07611 R20 2.87501 -0.00018 -0.00014 -0.00018 -0.00031 2.87470 R21 2.56570 -0.00022 0.00012 0.00012 0.00024 2.56594 R22 2.33466 0.00003 -0.00023 0.00005 -0.00018 2.33448 R23 2.06707 -0.00001 -0.00007 0.00001 -0.00006 2.06701 R24 2.06855 -0.00000 0.00001 0.00003 0.00004 2.06859 R25 2.06692 0.00002 0.00001 0.00003 0.00004 2.06696 R26 1.91398 -0.00021 -0.00041 -0.00005 -0.00046 1.91352 R27 1.83561 -0.00001 0.00004 -0.00006 -0.00002 1.83559 R28 1.86482 -0.00018 -0.00015 -0.00027 -0.00043 1.86440 R29 1.84085 0.00002 0.00023 -0.00009 0.00014 1.84099 R30 1.83053 0.00001 0.00002 0.00000 0.00002 1.83055 A1 1.87694 0.00002 0.00020 -0.00037 -0.00018 1.87676 A2 1.94725 -0.00005 -0.00029 -0.00018 -0.00047 1.94678 A3 1.90192 0.00000 0.00005 0.00025 0.00029 1.90221 A4 1.89706 0.00006 -0.00038 0.00038 -0.00000 1.89706 A5 1.93520 -0.00002 0.00025 -0.00010 0.00014 1.93534 A6 1.90569 -0.00002 0.00018 0.00002 0.00020 1.90589 A7 1.88923 0.00012 0.00086 0.00003 0.00089 1.89012 A8 1.85586 0.00012 0.00103 0.00023 0.00125 1.85711 A9 1.87620 -0.00000 -0.00060 -0.00013 -0.00073 1.87547 A10 2.02980 -0.00021 0.00003 0.00020 0.00022 2.03002 A11 1.89409 -0.00003 0.00007 -0.00084 -0.00077 1.89332 A12 1.91285 0.00003 -0.00140 0.00051 -0.00088 1.91197 A13 1.92132 -0.00001 -0.00013 -0.00032 -0.00045 1.92087 A14 1.99719 -0.00023 -0.00063 -0.00061 -0.00124 1.99595 A15 1.89496 0.00008 0.00041 0.00065 0.00106 1.89602 A16 1.82679 0.00019 0.00151 -0.00029 0.00121 1.82801 A17 1.88274 -0.00001 -0.00014 0.00003 -0.00011 1.88263 A18 1.93720 -0.00001 -0.00099 0.00053 -0.00046 1.93674 A19 1.94825 -0.00002 -0.00072 -0.00033 -0.00105 1.94720 A20 1.90909 -0.00003 0.00000 0.00009 0.00009 1.90918 A21 1.87314 0.00004 0.00020 0.00056 0.00075 1.87390 A22 1.91228 0.00008 0.00074 -0.00023 0.00051 1.91279 A23 1.88815 -0.00006 -0.00034 0.00008 -0.00026 1.88789 A24 1.93278 -0.00001 0.00011 -0.00016 -0.00005 1.93272 A25 1.97000 0.00000 -0.00022 -0.00003 -0.00025 1.96976 A26 1.88273 -0.00004 0.00032 -0.00011 0.00020 1.88294 A27 1.91308 0.00003 -0.00003 0.00009 0.00006 1.91314 A28 1.88873 0.00001 -0.00005 0.00010 0.00005 1.88878 A29 1.89101 -0.00002 0.00000 -0.00005 -0.00005 1.89096 A30 1.91797 0.00001 -0.00002 0.00001 -0.00001 1.91796 A31 1.88894 0.00002 0.00014 -0.00001 0.00013 1.88907 A32 1.89621 0.00001 -0.00001 0.00007 0.00006 1.89627 A33 1.88152 0.00001 0.00008 0.00000 0.00008 1.88159 A34 1.94869 -0.00002 -0.00007 -0.00002 -0.00009 1.94860 A35 1.95384 -0.00002 -0.00013 -0.00001 -0.00014 1.95370 A36 1.89273 -0.00000 -0.00000 -0.00003 -0.00003 1.89270 A37 2.00777 0.00014 -0.00037 0.00023 -0.00014 2.00764 A38 2.08748 0.00007 -0.00001 -0.00008 -0.00008 2.08740 A39 2.18789 -0.00021 0.00037 -0.00015 0.00022 2.18811 A40 1.89451 0.00001 -0.00039 0.00023 -0.00015 1.89436 A41 1.89514 -0.00001 0.00020 -0.00010 0.00010 1.89524 A42 1.99047 0.00004 0.00022 0.00007 0.00029 1.99076 A43 1.87255 0.00001 0.00017 -0.00005 0.00012 1.87267 A44 1.90485 -0.00002 0.00008 -0.00005 0.00003 1.90488 A45 1.90280 -0.00003 -0.00028 -0.00011 -0.00039 1.90241 A46 2.27927 -0.00048 0.00111 -0.00002 0.00116 2.28043 A47 1.95762 0.00024 0.00010 -0.00011 0.00006 1.95768 A48 2.03718 0.00023 -0.00061 -0.00010 -0.00064 2.03655 A49 1.87266 -0.00001 0.00000 -0.00014 -0.00014 1.87252 A50 1.83956 -0.00012 -0.00036 -0.00147 -0.00184 1.83773 A51 1.82676 -0.00003 -0.00028 -0.00011 -0.00039 1.82637 A52 1.96133 -0.00001 0.00055 0.00011 0.00066 1.96199 A53 1.87789 -0.00001 -0.00002 -0.00005 -0.00007 1.87782 D1 3.07346 0.00005 -0.00166 0.00034 -0.00132 3.07214 D2 -1.01685 -0.00007 -0.00048 0.00074 0.00026 -1.01659 D3 1.03067 0.00003 -0.00187 0.00138 -0.00049 1.03018 D4 0.99471 -0.00001 -0.00115 0.00022 -0.00093 0.99378 D5 -3.09560 -0.00013 0.00003 0.00061 0.00065 -3.09496 D6 -1.04808 -0.00003 -0.00136 0.00126 -0.00010 -1.04818 D7 -1.11082 0.00004 -0.00122 0.00014 -0.00108 -1.11190 D8 1.08205 -0.00008 -0.00004 0.00054 0.00050 1.08255 D9 3.12957 0.00002 -0.00144 0.00118 -0.00025 3.12932 D10 -3.08727 -0.00000 0.00385 -0.00088 0.00297 -3.08430 D11 -0.97667 -0.00002 0.00340 -0.00110 0.00230 -0.97437 D12 1.11821 -0.00001 0.00353 -0.00090 0.00263 1.12084 D13 -1.13809 0.00006 0.00188 0.00036 0.00224 -1.13586 D14 3.07833 0.00002 0.00205 0.00069 0.00274 3.08107 D15 0.96523 0.00001 0.00187 0.00057 0.00244 0.96767 D16 -0.88629 -0.00002 -0.00063 -0.00099 -0.00162 -0.88792 D17 -2.93756 -0.00011 -0.00206 0.00001 -0.00205 -2.93962 D18 1.17106 0.00001 -0.00063 -0.00075 -0.00138 1.16968 D19 -2.97285 -0.00012 -0.00263 -0.00144 -0.00407 -2.97692 D20 1.25906 -0.00021 -0.00406 -0.00044 -0.00450 1.25456 D21 -0.91550 -0.00009 -0.00263 -0.00120 -0.00383 -0.91933 D22 1.14494 0.00003 -0.00084 -0.00158 -0.00242 1.14252 D23 -0.90633 -0.00006 -0.00227 -0.00058 -0.00285 -0.90918 D24 -3.08089 0.00006 -0.00084 -0.00134 -0.00218 -3.08307 D25 -2.63377 0.00003 0.01179 0.00385 0.01564 -2.61813 D26 0.65989 0.00007 0.00513 0.00574 0.01087 0.67076 D27 -0.52927 0.00013 0.01368 0.00418 0.01787 -0.51140 D28 2.76439 0.00017 0.00702 0.00607 0.01310 2.77749 D29 1.62644 -0.00005 0.01264 0.00362 0.01627 1.64271 D30 -1.36309 -0.00001 0.00598 0.00552 0.01149 -1.35159 D31 0.92531 0.00001 0.00088 0.00107 0.00195 0.92725 D32 3.04456 0.00008 0.00134 0.00063 0.00196 3.04653 D33 -1.14079 0.00007 0.00158 0.00081 0.00240 -1.13839 D34 3.07954 -0.00015 0.00097 -0.00002 0.00095 3.08049 D35 -1.08439 -0.00009 0.00143 -0.00047 0.00097 -1.08343 D36 1.01344 -0.00010 0.00168 -0.00028 0.00140 1.01484 D37 -1.13958 -0.00007 0.00053 0.00045 0.00098 -1.13860 D38 0.97967 -0.00001 0.00099 0.00001 0.00100 0.98067 D39 3.07751 -0.00001 0.00124 0.00019 0.00143 3.07894 D40 -1.12470 0.00005 -0.00569 -0.00428 -0.00997 -1.13466 D41 3.05395 0.00006 -0.00620 -0.00333 -0.00953 3.04442 D42 1.02729 -0.00003 -0.00640 -0.00346 -0.00986 1.01743 D43 -3.08095 -0.00001 -0.00069 -0.00062 -0.00131 -3.08225 D44 -0.99516 -0.00002 -0.00068 -0.00059 -0.00127 -0.99643 D45 1.09279 -0.00001 -0.00053 -0.00059 -0.00112 1.09166 D46 1.08484 -0.00002 -0.00072 -0.00036 -0.00108 1.08375 D47 -3.11256 -0.00002 -0.00071 -0.00033 -0.00104 -3.11360 D48 -1.02462 -0.00001 -0.00056 -0.00033 -0.00090 -1.02551 D49 -1.02384 -0.00001 -0.00108 -0.00007 -0.00116 -1.02500 D50 1.06195 -0.00002 -0.00107 -0.00005 -0.00112 1.06083 D51 -3.13329 -0.00001 -0.00092 -0.00005 -0.00097 -3.13427 D52 0.78005 0.00001 -0.00208 0.00028 -0.00180 0.77826 D53 2.92091 0.00002 -0.00249 -0.00022 -0.00271 2.91819 D54 -1.28088 -0.00001 -0.00238 -0.00036 -0.00275 -1.28363 D55 -2.98703 -0.00002 -0.00020 0.00006 -0.00014 -2.98716 D56 1.17723 -0.00002 -0.00019 0.00005 -0.00014 1.17709 D57 -0.87051 -0.00003 -0.00022 0.00004 -0.00018 -0.87069 D58 1.21384 0.00002 -0.00043 0.00016 -0.00027 1.21357 D59 -0.90509 0.00002 -0.00042 0.00015 -0.00028 -0.90536 D60 -2.95283 0.00001 -0.00045 0.00014 -0.00031 -2.95314 D61 -0.86505 0.00000 -0.00037 0.00012 -0.00026 -0.86530 D62 -2.98397 0.00001 -0.00036 0.00010 -0.00026 -2.98424 D63 1.25147 -0.00000 -0.00040 0.00010 -0.00030 1.25117 D64 1.10563 0.00002 -0.00027 -0.00005 -0.00033 1.10530 D65 -3.04099 0.00001 -0.00038 -0.00010 -0.00048 -3.04147 D66 -0.97923 -0.00000 -0.00042 -0.00010 -0.00052 -0.97974 D67 3.12142 -0.00000 0.00009 -0.00043 -0.00034 3.12108 D68 -1.07558 0.00001 0.00012 -0.00035 -0.00024 -1.07581 D69 1.05025 -0.00002 -0.00002 -0.00041 -0.00044 1.04982 D70 -2.18996 -0.00000 -0.00343 -0.00250 -0.00594 -2.19590 D71 2.06290 -0.00001 -0.00353 -0.00252 -0.00605 2.05685 D72 -0.06244 0.00001 -0.00346 -0.00235 -0.00582 -0.06826 D73 0.94251 -0.00004 -0.00367 -0.00223 -0.00590 0.93661 D74 -1.08781 -0.00004 -0.00377 -0.00224 -0.00601 -1.09383 D75 3.07003 -0.00002 -0.00370 -0.00208 -0.00578 3.06425 D76 -3.07054 0.00006 -0.00368 0.00076 -0.00292 -3.07346 D77 -0.08666 0.00001 0.00330 -0.00120 0.00209 -0.08457 D78 0.08077 0.00009 -0.00343 0.00046 -0.00296 0.07782 D79 3.06465 0.00004 0.00356 -0.00150 0.00205 3.06670 Item Value Threshold Converged? Maximum Force 0.000478 0.002500 YES RMS Force 0.000088 0.001667 YES Maximum Displacement 0.040563 0.010000 NO RMS Displacement 0.005730 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540186 0.000000 3 C 2.496926 1.540414 0.000000 4 C 2.839951 2.521486 1.536666 0.000000 5 C 2.360318 2.924340 2.536188 1.530376 0.000000 6 C 3.669797 4.319306 3.897420 2.538943 1.516812 7 C 3.696347 2.570227 3.116711 4.618897 5.256853 8 C 4.732060 3.868866 4.602394 6.085730 6.574555 9 N 2.410854 1.470086 2.557646 3.868628 4.243768 10 O 1.400598 2.373476 3.714977 4.114532 3.577298 11 O 3.776414 2.480946 1.410591 2.335362 3.715429 12 O 4.118749 3.762144 2.410778 1.416206 2.408607 13 O 1.406151 2.437187 2.866118 2.397098 1.433943 14 O 4.094898 5.123871 4.916161 3.756874 2.382094 15 O 4.353242 3.033800 2.986543 4.498262 5.426351 16 H 1.107217 2.169760 2.749948 3.203402 2.578128 17 H 2.143027 1.098060 2.156586 2.784617 3.312205 18 H 2.772193 2.162461 1.103308 2.149177 2.796191 19 H 3.223694 2.767243 2.142410 1.103047 2.147431 20 H 2.600130 3.294001 2.797879 2.165051 1.101596 21 H 3.920601 4.455023 4.207743 2.831496 2.140609 22 H 4.471971 4.895552 4.138430 2.677909 2.127662 23 H 5.341449 4.550638 5.043931 6.553405 7.035493 24 H 5.501288 4.478135 5.204901 6.682694 7.312537 25 H 4.565341 4.007668 5.008666 6.393780 6.653122 26 H 2.474376 2.076006 3.410554 4.557872 4.664400 27 H 1.927115 3.220733 4.411049 4.593410 3.745062 28 H 4.072018 2.658016 1.922842 3.190629 4.436464 29 H 4.559735 3.875057 2.400797 1.911100 3.217328 30 H 5.011387 5.997947 5.741573 4.465000 3.222337 6 7 8 9 10 6 C 0.000000 7 C 6.735943 0.000000 8 C 8.065251 1.521224 0.000000 9 N 5.698168 1.357838 2.430153 0.000000 10 O 4.662170 4.068868 4.758608 2.727884 0.000000 11 O 4.871396 3.246083 4.749771 3.166822 4.833365 12 O 2.952927 5.454420 6.941775 4.950537 5.458038 13 O 2.391017 4.910013 6.067792 3.673368 2.280651 14 O 1.422436 7.491540 8.690629 6.369464 4.886925 15 O 6.860081 1.235354 2.386767 2.304724 4.988804 16 H 3.939561 3.764436 4.695801 2.657421 2.072047 17 H 4.481340 3.113726 4.344848 2.108820 2.586833 18 H 4.210532 3.137289 4.515449 2.762894 4.053342 19 H 2.756834 4.968071 6.431534 4.181333 4.268449 20 H 2.136815 5.292426 6.530599 4.374757 3.872780 21 H 1.101409 6.977184 8.312090 5.894319 4.717055 22 H 1.098629 7.161870 8.559930 6.268646 5.595713 23 H 8.549888 2.137436 1.093817 3.170649 5.505398 24 H 8.770983 2.138701 1.094650 3.123958 5.449206 25 H 8.116535 2.206203 1.093787 2.553315 4.309448 26 H 6.064194 2.025836 2.503211 1.012591 2.262168 27 H 4.630674 4.945715 5.559334 3.622049 0.971354 28 H 5.709555 2.542722 3.981458 2.847890 5.007939 29 H 3.873364 5.205136 6.706104 4.920822 5.868442 30 H 1.947956 8.408090 9.630003 7.285821 5.740412 11 12 13 14 15 11 O 0.000000 12 O 2.744982 0.000000 13 O 4.107881 3.641936 0.000000 14 O 6.058073 4.167217 2.864056 0.000000 15 O 2.650695 5.065246 5.375967 7.765643 0.000000 16 H 4.113372 4.240184 2.056014 4.159772 4.405865 17 H 2.682093 4.096891 2.670714 5.395178 3.523538 18 H 2.078663 2.612760 3.290701 5.040777 2.976641 19 H 2.530392 2.080526 2.630983 4.089416 4.859020 20 H 4.067853 2.657431 2.084364 2.533053 5.462364 21 H 5.029003 3.426890 2.561066 2.095773 7.124271 22 H 4.921066 2.525646 3.323162 2.097149 7.106144 23 H 5.179162 7.249820 6.677001 9.132570 2.656219 24 H 5.104132 7.535789 6.782132 9.488683 2.712774 25 H 5.390731 7.381953 5.951604 8.598227 3.306550 26 H 4.133106 5.738508 3.823137 6.566805 3.168606 27 H 5.626816 5.885942 2.413682 4.573073 5.870798 28 H 0.986596 3.599064 4.684862 6.812588 1.732321 29 H 2.216849 0.974212 4.292431 5.123476 4.620810 30 H 6.797711 4.729904 3.720071 0.968685 8.645733 16 17 18 19 20 16 H 0.000000 17 H 3.059215 0.000000 18 H 2.564553 3.061615 0.000000 19 H 3.876702 2.575735 3.045835 0.000000 20 H 2.323421 3.960449 2.606163 3.063698 0.000000 21 H 4.454434 4.343606 4.760997 2.600516 3.040902 22 H 4.639163 5.096179 4.367496 2.966337 2.517510 23 H 5.099853 5.177554 4.732885 7.033693 6.837695 24 H 5.612682 4.735804 5.266511 6.891173 7.378287 25 H 4.521946 4.467019 4.937787 6.727970 6.601990 26 H 2.730633 2.540569 3.591672 4.820677 4.786336 27 H 2.332125 3.461063 4.652252 4.789730 3.952497 28 H 4.304454 2.970749 2.281079 3.453845 4.654762 29 H 4.714169 4.157810 2.651029 2.369982 3.467681 30 H 5.124126 6.181671 5.909604 4.674332 3.432418 21 22 23 24 25 21 H 0.000000 22 H 1.784863 0.000000 23 H 8.911577 8.967371 0.000000 24 H 8.919091 9.251734 1.762572 0.000000 25 H 8.346451 8.727667 1.782532 1.781642 0.000000 26 H 6.221273 6.763485 3.327263 3.211330 2.179925 27 H 4.723953 5.636116 6.238506 6.300545 5.018173 28 H 5.910326 5.804968 4.346119 4.282600 4.744673 29 H 4.225687 3.454659 6.986056 7.203126 7.273866 30 H 2.345910 2.339412 10.085711 10.406279 9.541982 26 27 28 29 30 26 H 0.000000 27 H 3.108496 0.000000 28 H 3.851402 5.861217 0.000000 29 H 5.808336 6.416831 3.035685 0.000000 30 H 7.485609 5.388317 7.604497 5.686869 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206357 -1.428107 0.065047 2 6 0 0.737450 -0.341463 -0.483229 3 6 0 0.242472 1.027734 0.019930 4 6 0 -1.256514 1.188177 -0.277802 5 6 0 -2.067356 0.009723 0.266102 6 6 0 -3.540842 0.097241 -0.083036 7 6 0 3.188989 0.027121 0.195128 8 6 0 4.458452 -0.757042 0.491227 9 7 0 2.096831 -0.730864 -0.081230 10 8 0 0.202598 -2.653877 -0.475248 11 8 0 0.853301 2.133662 -0.607429 12 8 0 -1.724240 2.393523 0.300139 13 8 0 -1.540167 -1.191829 -0.312289 14 8 0 -4.229473 -0.919739 0.634505 15 8 0 3.212446 1.261775 0.229486 16 1 0 -0.137397 -1.441104 1.170038 17 1 0 0.658961 -0.358964 -1.578340 18 1 0 0.376745 1.070761 1.114191 19 1 0 -1.373944 1.209508 -1.374372 20 1 0 -1.972679 -0.029432 1.362924 21 1 0 -3.652792 -0.026800 -1.171697 22 1 0 -3.891789 1.101803 0.190240 23 1 0 4.852697 -0.428693 1.457247 24 1 0 5.207275 -0.508211 -0.267459 25 1 0 4.318296 -1.841633 0.510971 26 1 0 2.240776 -1.731444 -0.140060 27 1 0 -0.426080 -3.328243 -0.169431 28 1 0 1.803407 2.089536 -0.345279 29 1 0 -1.043884 3.054035 0.076695 30 1 0 -5.170896 -0.843501 0.419421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0351246 0.3655663 0.2825613 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1135.3225274880 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.952150297 A.U. after 10 cycles Convg = 0.3948D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000243880 RMS 0.000044855 Step number 23 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 4.44D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00129 0.00285 0.00496 0.00545 0.00863 Eigenvalues --- 0.00913 0.01210 0.01377 0.01398 0.01447 Eigenvalues --- 0.01769 0.02520 0.02808 0.03280 0.04310 Eigenvalues --- 0.04423 0.04686 0.04806 0.04979 0.05301 Eigenvalues --- 0.05375 0.05537 0.06068 0.06112 0.06148 Eigenvalues --- 0.06739 0.07027 0.07407 0.07879 0.07998 Eigenvalues --- 0.08145 0.09247 0.11173 0.11764 0.12992 Eigenvalues --- 0.13662 0.14035 0.15766 0.15949 0.16051 Eigenvalues --- 0.16071 0.16160 0.16352 0.16554 0.17013 Eigenvalues --- 0.18077 0.18917 0.19021 0.19756 0.20527 Eigenvalues --- 0.22191 0.24579 0.25718 0.26162 0.27085 Eigenvalues --- 0.27866 0.28434 0.28845 0.34146 0.34225 Eigenvalues --- 0.34296 0.34315 0.34405 0.34524 0.34573 Eigenvalues --- 0.34600 0.34639 0.34818 0.37003 0.38134 Eigenvalues --- 0.39391 0.41096 0.41668 0.42171 0.42479 Eigenvalues --- 0.45562 0.51286 0.51377 0.51495 0.52266 Eigenvalues --- 0.60645 0.63212 0.93539 0.971671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.140 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.32695 -0.10162 -0.29475 0.00152 0.04703 DIIS coeff's: 0.01647 0.00441 Cosine: 0.914 > 0.500 Length: 1.058 GDIIS step was calculated using 7 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00302508 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91053 0.00003 -0.00005 0.00012 0.00007 2.91060 R2 2.64675 0.00002 -0.00011 0.00005 -0.00007 2.64668 R3 2.65724 -0.00003 0.00015 -0.00005 0.00010 2.65734 R4 2.09234 -0.00000 0.00008 -0.00009 -0.00001 2.09233 R5 2.91096 -0.00009 -0.00051 0.00006 -0.00044 2.91052 R6 2.77806 -0.00007 -0.00046 0.00013 -0.00033 2.77773 R7 2.07503 0.00001 0.00011 -0.00002 0.00008 2.07512 R8 2.90388 0.00005 -0.00019 0.00017 -0.00001 2.90386 R9 2.66563 0.00017 0.00021 0.00029 0.00050 2.66613 R10 2.08495 -0.00004 -0.00014 -0.00008 -0.00021 2.08474 R11 2.89199 0.00002 0.00015 0.00001 0.00016 2.89215 R12 2.67624 -0.00002 -0.00005 -0.00006 -0.00011 2.67613 R13 2.08446 -0.00002 0.00006 -0.00008 -0.00001 2.08444 R14 2.86636 -0.00000 0.00001 -0.00002 -0.00001 2.86635 R15 2.70976 0.00003 -0.00005 -0.00003 -0.00008 2.70968 R16 2.08172 -0.00000 0.00006 -0.00004 0.00002 2.08173 R17 2.68802 0.00002 0.00002 0.00004 0.00007 2.68808 R18 2.08136 0.00000 -0.00003 0.00003 -0.00001 2.08135 R19 2.07611 -0.00001 0.00001 -0.00004 -0.00003 2.07608 R20 2.87470 -0.00009 -0.00036 -0.00004 -0.00040 2.87430 R21 2.56594 -0.00023 -0.00033 0.00003 -0.00029 2.56565 R22 2.33448 0.00018 0.00003 0.00015 0.00018 2.33466 R23 2.06701 -0.00001 -0.00002 -0.00004 -0.00006 2.06696 R24 2.06859 0.00001 0.00000 0.00006 0.00006 2.06865 R25 2.06696 0.00001 0.00005 0.00001 0.00006 2.06702 R26 1.91352 -0.00002 -0.00041 0.00020 -0.00022 1.91330 R27 1.83559 0.00000 -0.00002 0.00001 -0.00000 1.83559 R28 1.86440 -0.00001 -0.00024 0.00009 -0.00014 1.86425 R29 1.84099 -0.00002 0.00012 -0.00010 0.00002 1.84101 R30 1.83055 0.00000 0.00002 -0.00001 0.00001 1.83056 A1 1.87676 0.00003 -0.00003 0.00006 0.00003 1.87679 A2 1.94678 -0.00001 -0.00025 0.00009 -0.00015 1.94662 A3 1.90221 0.00000 0.00008 0.00023 0.00031 1.90252 A4 1.89706 -0.00001 -0.00002 -0.00016 -0.00019 1.89687 A5 1.93534 -0.00001 -0.00001 0.00001 0.00000 1.93535 A6 1.90589 -0.00001 0.00022 -0.00023 -0.00001 1.90588 A7 1.89012 0.00005 0.00074 0.00006 0.00080 1.89092 A8 1.85711 0.00003 0.00061 0.00005 0.00066 1.85777 A9 1.87547 0.00001 -0.00029 0.00001 -0.00029 1.87518 A10 2.03002 -0.00007 0.00019 0.00007 0.00026 2.03028 A11 1.89332 -0.00004 -0.00064 -0.00035 -0.00099 1.89233 A12 1.91197 0.00002 -0.00060 0.00017 -0.00043 1.91154 A13 1.92087 -0.00003 -0.00021 -0.00003 -0.00024 1.92063 A14 1.99595 -0.00007 -0.00073 -0.00002 -0.00074 1.99520 A15 1.89602 0.00004 0.00079 0.00010 0.00089 1.89691 A16 1.82801 0.00008 0.00064 0.00007 0.00071 1.82871 A17 1.88263 -0.00001 -0.00009 -0.00011 -0.00020 1.88244 A18 1.93674 -0.00001 -0.00040 -0.00003 -0.00043 1.93630 A19 1.94720 0.00001 -0.00041 0.00007 -0.00034 1.94686 A20 1.90918 -0.00001 0.00003 -0.00003 -0.00001 1.90918 A21 1.87390 0.00000 0.00017 0.00007 0.00024 1.87414 A22 1.91279 0.00001 0.00045 -0.00020 0.00026 1.91305 A23 1.88789 -0.00002 -0.00021 0.00008 -0.00013 1.88776 A24 1.93272 0.00000 -0.00004 0.00001 -0.00003 1.93269 A25 1.96976 0.00003 -0.00009 0.00016 0.00007 1.96983 A26 1.88294 -0.00002 0.00015 -0.00016 -0.00001 1.88293 A27 1.91314 0.00000 0.00014 -0.00007 0.00007 1.91321 A28 1.88878 -0.00001 0.00002 -0.00006 -0.00003 1.88875 A29 1.89096 -0.00001 -0.00011 0.00001 -0.00010 1.89086 A30 1.91796 0.00001 -0.00011 0.00012 0.00001 1.91797 A31 1.88907 -0.00000 0.00006 -0.00002 0.00004 1.88911 A32 1.89627 0.00001 0.00009 0.00000 0.00009 1.89636 A33 1.88159 -0.00000 0.00014 -0.00012 0.00001 1.88161 A34 1.94860 -0.00000 -0.00012 0.00006 -0.00007 1.94853 A35 1.95370 -0.00000 -0.00014 0.00006 -0.00008 1.95362 A36 1.89270 0.00000 0.00000 0.00001 0.00001 1.89271 A37 2.00764 0.00007 0.00023 -0.00017 0.00006 2.00769 A38 2.08740 0.00003 -0.00028 0.00008 -0.00020 2.08720 A39 2.18811 -0.00009 0.00006 0.00009 0.00015 2.18826 A40 1.89436 0.00002 -0.00002 0.00010 0.00009 1.89444 A41 1.89524 -0.00001 0.00006 -0.00008 -0.00003 1.89521 A42 1.99076 0.00000 0.00030 -0.00017 0.00013 1.99089 A43 1.87267 -0.00000 0.00005 -0.00002 0.00003 1.87270 A44 1.90488 -0.00001 -0.00005 0.00008 0.00003 1.90491 A45 1.90241 -0.00000 -0.00036 0.00010 -0.00026 1.90215 A46 2.28043 -0.00024 0.00062 -0.00038 0.00025 2.28068 A47 1.95768 0.00008 -0.00006 -0.00010 -0.00015 1.95753 A48 2.03655 0.00016 -0.00030 0.00045 0.00016 2.03670 A49 1.87252 0.00003 0.00009 0.00021 0.00030 1.87281 A50 1.83773 0.00005 -0.00045 0.00001 -0.00044 1.83729 A51 1.82637 0.00001 -0.00011 0.00005 -0.00005 1.82632 A52 1.96199 0.00001 0.00035 -0.00010 0.00025 1.96225 A53 1.87782 -0.00000 -0.00009 0.00004 -0.00006 1.87776 D1 3.07214 -0.00000 -0.00101 -0.00032 -0.00133 3.07082 D2 -1.01659 -0.00003 0.00004 -0.00016 -0.00013 -1.01672 D3 1.03018 0.00001 -0.00049 0.00006 -0.00043 1.02975 D4 0.99378 -0.00001 -0.00082 -0.00021 -0.00103 0.99275 D5 -3.09496 -0.00003 0.00023 -0.00006 0.00017 -3.09479 D6 -1.04818 0.00001 -0.00030 0.00017 -0.00014 -1.04832 D7 -1.11190 0.00001 -0.00099 -0.00014 -0.00113 -1.11303 D8 1.08255 -0.00002 0.00005 0.00002 0.00007 1.08262 D9 3.12932 0.00002 -0.00048 0.00024 -0.00024 3.12909 D10 -3.08430 -0.00002 -0.00013 -0.00148 -0.00161 -3.08591 D11 -0.97437 -0.00001 -0.00045 -0.00143 -0.00188 -0.97625 D12 1.12084 -0.00003 -0.00021 -0.00180 -0.00201 1.11883 D13 -1.13586 0.00002 0.00126 -0.00016 0.00110 -1.13475 D14 3.08107 -0.00000 0.00146 -0.00019 0.00127 3.08234 D15 0.96767 0.00002 0.00135 0.00003 0.00139 0.96905 D16 -0.88792 0.00001 -0.00031 0.00042 0.00011 -0.88781 D17 -2.93962 -0.00002 -0.00051 0.00036 -0.00014 -2.93976 D18 1.16968 0.00001 -0.00007 0.00033 0.00026 1.16994 D19 -2.97692 -0.00003 -0.00178 0.00026 -0.00153 -2.97845 D20 1.25456 -0.00006 -0.00198 0.00020 -0.00178 1.25278 D21 -0.91933 -0.00003 -0.00154 0.00017 -0.00137 -0.92070 D22 1.14252 0.00003 -0.00060 0.00027 -0.00033 1.14219 D23 -0.90918 -0.00001 -0.00079 0.00021 -0.00058 -0.90976 D24 -3.08307 0.00002 -0.00036 0.00018 -0.00017 -3.08325 D25 -2.61813 0.00002 0.00630 0.00126 0.00756 -2.61057 D26 0.67076 0.00003 0.00376 0.00156 0.00531 0.67607 D27 -0.51140 0.00006 0.00783 0.00142 0.00925 -0.50215 D28 2.77749 0.00008 0.00528 0.00172 0.00700 2.78449 D29 1.64271 -0.00002 0.00661 0.00114 0.00776 1.65047 D30 -1.35159 -0.00001 0.00407 0.00144 0.00551 -1.34608 D31 0.92725 0.00000 0.00054 -0.00010 0.00044 0.92769 D32 3.04653 0.00002 0.00086 -0.00032 0.00054 3.04706 D33 -1.13839 0.00002 0.00093 -0.00029 0.00064 -1.13775 D34 3.08049 -0.00005 -0.00006 -0.00010 -0.00016 3.08033 D35 -1.08343 -0.00003 0.00026 -0.00032 -0.00006 -1.08348 D36 1.01484 -0.00004 0.00033 -0.00028 0.00005 1.01489 D37 -1.13860 -0.00003 -0.00024 -0.00015 -0.00039 -1.13899 D38 0.98067 -0.00001 0.00008 -0.00037 -0.00029 0.98038 D39 3.07894 -0.00001 0.00015 -0.00033 -0.00019 3.07875 D40 -1.13466 0.00001 -0.00442 -0.00072 -0.00514 -1.13981 D41 3.04442 0.00003 -0.00419 -0.00072 -0.00490 3.03952 D42 1.01743 0.00001 -0.00424 -0.00062 -0.00486 1.01258 D43 -3.08225 -0.00000 -0.00063 -0.00019 -0.00083 -3.08308 D44 -0.99643 -0.00001 -0.00056 -0.00027 -0.00084 -0.99726 D45 1.09166 -0.00000 -0.00053 -0.00026 -0.00079 1.09087 D46 1.08375 -0.00000 -0.00071 -0.00007 -0.00077 1.08298 D47 -3.11360 -0.00001 -0.00064 -0.00015 -0.00078 -3.11438 D48 -1.02551 -0.00000 -0.00060 -0.00013 -0.00074 -1.02625 D49 -1.02500 -0.00000 -0.00079 -0.00002 -0.00081 -1.02581 D50 1.06083 -0.00001 -0.00072 -0.00009 -0.00082 1.06002 D51 -3.13427 -0.00001 -0.00069 -0.00008 -0.00077 -3.13504 D52 0.77826 0.00000 -0.00032 0.00022 -0.00010 0.77815 D53 2.91819 0.00002 -0.00052 0.00016 -0.00036 2.91783 D54 -1.28363 0.00001 -0.00053 0.00014 -0.00038 -1.28401 D55 -2.98716 -0.00001 -0.00057 0.00010 -0.00047 -2.98764 D56 1.17709 -0.00001 -0.00051 0.00004 -0.00047 1.17662 D57 -0.87069 -0.00001 -0.00064 0.00010 -0.00054 -0.87123 D58 1.21357 0.00001 -0.00072 0.00024 -0.00048 1.21309 D59 -0.90536 0.00001 -0.00065 0.00018 -0.00048 -0.90584 D60 -2.95314 0.00000 -0.00078 0.00023 -0.00055 -2.95369 D61 -0.86530 0.00000 -0.00053 0.00012 -0.00042 -0.86572 D62 -2.98424 0.00000 -0.00047 0.00006 -0.00041 -2.98465 D63 1.25117 0.00000 -0.00060 0.00011 -0.00048 1.25068 D64 1.10530 0.00000 -0.00007 0.00034 0.00027 1.10556 D65 -3.04147 0.00002 -0.00008 0.00041 0.00032 -3.04114 D66 -0.97974 0.00000 -0.00027 0.00045 0.00019 -0.97956 D67 3.12108 -0.00001 -0.00015 -0.00040 -0.00055 3.12053 D68 -1.07581 -0.00000 -0.00007 -0.00038 -0.00045 -1.07626 D69 1.04982 -0.00001 -0.00026 -0.00028 -0.00054 1.04927 D70 -2.19590 -0.00001 -0.00249 -0.00158 -0.00407 -2.19997 D71 2.05685 -0.00001 -0.00258 -0.00157 -0.00414 2.05271 D72 -0.06826 -0.00000 -0.00236 -0.00152 -0.00388 -0.07214 D73 0.93661 -0.00002 -0.00236 -0.00132 -0.00368 0.93293 D74 -1.09383 -0.00002 -0.00244 -0.00131 -0.00375 -1.09758 D75 3.06425 -0.00001 -0.00223 -0.00126 -0.00349 3.06076 D76 -3.07346 0.00004 -0.00117 0.00066 -0.00051 -3.07397 D77 -0.08457 0.00002 0.00149 0.00031 0.00180 -0.08277 D78 0.07782 0.00005 -0.00131 0.00039 -0.00092 0.07690 D79 3.06670 0.00003 0.00135 0.00004 0.00139 3.06809 Item Value Threshold Converged? Maximum Force 0.000244 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.022787 0.010000 NO RMS Displacement 0.003025 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540224 0.000000 3 C 2.497492 1.540180 0.000000 4 C 2.840386 2.521077 1.536659 0.000000 5 C 2.360524 2.923825 2.535961 1.530462 0.000000 6 C 3.669895 4.319060 3.897335 2.539069 1.516807 7 C 3.695138 2.570073 3.114848 4.617267 5.254394 8 C 4.731684 3.868491 4.601199 6.084609 6.573284 9 N 2.411340 1.469912 2.557503 3.868381 4.243696 10 O 1.400562 2.373507 3.715204 4.114304 3.577316 11 O 3.776730 2.480370 1.410854 2.336191 3.716005 12 O 4.119489 3.761753 2.410720 1.416148 2.408850 13 O 1.406203 2.437134 2.866251 2.397125 1.433901 14 O 4.094657 5.123378 4.915970 3.757078 2.382150 15 O 4.350858 3.033973 2.983023 4.495319 5.421548 16 H 1.107212 2.170022 2.751543 3.205058 2.579013 17 H 2.142876 1.098105 2.155679 2.783175 3.311245 18 H 2.773706 2.162838 1.103195 2.148942 2.795859 19 H 3.223426 2.766722 2.142583 1.103039 2.147403 20 H 2.600316 3.293094 2.797278 2.165182 1.101605 21 H 3.920953 4.455295 4.207947 2.831470 2.140671 22 H 4.472168 4.895335 4.138395 2.678269 2.127656 23 H 5.341375 4.551405 5.044752 6.554079 7.035119 24 H 5.500439 4.476485 5.201334 6.679378 7.309917 25 H 4.565908 4.007568 5.008526 6.393677 6.653362 26 H 2.476741 2.075668 3.411129 4.558352 4.666243 27 H 1.927282 3.220921 4.411700 4.594114 3.746096 28 H 4.073079 2.659327 1.922710 3.190792 4.436236 29 H 4.560296 3.874521 2.400646 1.911017 3.217471 30 H 5.011309 5.997652 5.741392 4.465135 3.222358 6 7 8 9 10 6 C 0.000000 7 C 6.733963 0.000000 8 C 8.064191 1.521012 0.000000 9 N 5.698174 1.357682 2.429885 0.000000 10 O 4.661990 4.069392 4.759565 2.728659 0.000000 11 O 4.872390 3.244461 4.747416 3.165295 4.832864 12 O 2.952885 5.452143 6.940465 4.950495 5.458190 13 O 2.390951 4.908921 6.067390 3.673627 2.280513 14 O 1.422471 7.488775 8.689241 6.369402 4.886710 15 O 6.856142 1.235449 2.386520 2.304755 4.989077 16 H 3.939993 3.761696 4.694845 2.658370 2.072014 17 H 4.480752 3.115929 4.345439 2.108390 2.586444 18 H 4.209968 3.134096 4.514590 2.764173 4.055046 19 H 2.757228 4.967782 6.430626 4.180529 4.267058 20 H 2.136741 5.288279 6.528550 4.374594 3.873278 21 H 1.101405 6.976717 8.311884 5.894611 4.716852 22 H 1.098613 7.159557 8.558609 6.268635 5.595612 23 H 8.549582 2.137292 1.093786 3.171740 5.506055 24 H 8.768697 2.138518 1.094680 3.122206 5.450411 25 H 8.116832 2.206128 1.093819 2.553365 4.310805 26 H 6.065777 2.025701 2.503049 1.012477 2.264086 27 H 4.631642 4.945151 5.559338 3.622477 0.971352 28 H 5.709768 2.542425 3.980203 2.848149 5.009288 29 H 3.873451 5.203010 6.704550 4.920426 5.868322 30 H 1.947953 8.405614 9.628785 7.285874 5.740364 11 12 13 14 15 11 O 0.000000 12 O 2.745859 0.000000 13 O 4.108302 3.642045 0.000000 14 O 6.058881 4.167662 2.863766 0.000000 15 O 2.650060 5.060326 5.373762 7.760153 0.000000 16 H 4.114837 4.242558 2.056049 4.159511 4.400321 17 H 2.680591 4.095264 2.670448 5.394534 3.528270 18 H 2.078502 2.612366 3.291191 5.040317 2.967990 19 H 2.531525 2.080446 2.630518 4.089633 4.859770 20 H 4.068071 2.658134 2.084343 2.533193 5.454097 21 H 5.030143 3.426248 2.561295 2.095755 7.123208 22 H 4.922428 2.525760 3.323136 2.097110 7.101448 23 H 5.179786 7.250750 6.676964 9.131399 2.654722 24 H 5.098378 7.531641 6.781113 9.486548 2.713832 25 H 5.388763 7.382160 5.952145 8.598576 3.306385 26 H 4.130912 5.739668 3.824782 6.569116 3.168626 27 H 5.626934 5.887070 2.414524 4.573923 5.869570 28 H 0.986519 3.597917 4.685811 6.812368 1.732595 29 H 2.217602 0.974220 4.292441 5.123915 4.616630 30 H 6.798623 4.729994 3.719999 0.968691 8.640684 16 17 18 19 20 16 H 0.000000 17 H 3.059283 0.000000 18 H 2.567436 3.061337 0.000000 19 H 3.877533 2.573969 3.045748 0.000000 20 H 2.324385 3.959301 2.605441 3.063729 0.000000 21 H 4.455002 4.343527 4.760750 2.600726 3.040921 22 H 4.639855 5.095585 4.366596 2.967388 2.517229 23 H 5.099072 5.179224 4.733858 7.034688 6.836338 24 H 5.611312 4.735251 5.263168 6.888187 7.374903 25 H 4.522708 4.466875 4.939197 6.727149 6.602268 26 H 2.735078 2.537880 3.595340 4.819156 4.789391 27 H 2.331575 3.461206 4.654102 4.789417 3.953857 28 H 4.305370 2.972876 2.278729 3.455651 4.653137 29 H 4.716418 4.155958 2.650491 2.370015 3.468112 30 H 5.123909 6.181300 5.908945 4.674698 3.432369 21 22 23 24 25 21 H 0.000000 22 H 1.784853 0.000000 23 H 8.912155 8.967099 0.000000 24 H 8.917780 9.248787 1.762593 0.000000 25 H 8.346985 8.727871 1.782552 1.781529 0.000000 26 H 6.222160 6.765096 3.328729 3.209219 2.180224 27 H 4.724970 5.637093 6.237803 6.301195 5.018775 28 H 5.911648 5.804866 4.347112 4.278318 4.743989 29 H 4.225284 3.455048 6.987226 7.198264 7.273570 30 H 2.346003 2.339135 10.084660 10.404331 9.542446 26 27 28 29 30 26 H 0.000000 27 H 3.110554 0.000000 28 H 3.851035 5.862514 0.000000 29 H 5.808595 6.417609 3.034264 0.000000 30 H 7.487856 5.389388 7.604419 5.687055 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206217 -1.428743 0.064684 2 6 0 0.737185 -0.342080 -0.484358 3 6 0 0.243025 1.027563 0.017677 4 6 0 -1.256037 1.187952 -0.279661 5 6 0 -2.066553 0.010184 0.266453 6 6 0 -3.540453 0.097622 -0.080931 7 6 0 3.187366 0.027241 0.197907 8 6 0 4.458098 -0.756105 0.489608 9 7 0 2.097147 -0.731019 -0.084518 10 8 0 0.201747 -2.654391 -0.476543 11 8 0 0.854893 2.132233 -0.611474 12 8 0 -1.723174 2.394244 0.296636 13 8 0 -1.540372 -1.192038 -0.311358 14 8 0 -4.228350 -0.918904 0.638023 15 8 0 3.208484 1.261777 0.240426 16 1 0 -0.136282 -1.442291 1.169602 17 1 0 0.657466 -0.359687 -1.579424 18 1 0 0.377582 1.072528 1.111712 19 1 0 -1.374203 1.207581 -1.376177 20 1 0 -1.970629 -0.027916 1.363212 21 1 0 -3.653846 -0.027018 -1.169371 22 1 0 -3.891010 1.102325 0.192260 23 1 0 4.853203 -0.430647 1.456218 24 1 0 5.205578 -0.503649 -0.269249 25 1 0 4.319615 -1.841004 0.505603 26 1 0 2.242755 -1.730923 -0.148549 27 1 0 -0.425724 -3.329153 -0.169135 28 1 0 1.803901 2.089960 -0.345359 29 1 0 -1.042654 3.054182 0.071962 30 1 0 -5.170080 -0.842323 0.424380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0346519 0.3657203 0.2826910 255 basis functions, 480 primitive gaussians, 255 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1135.3829472257 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 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) = -819.952151685 A.U. after 9 cycles Convg = 0.5761D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000089588 RMS 0.000018352 Step number 24 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 2.29D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00115 0.00286 0.00486 0.00509 0.00813 Eigenvalues --- 0.00908 0.01215 0.01329 0.01386 0.01401 Eigenvalues --- 0.01757 0.02605 0.02821 0.03256 0.04318 Eigenvalues --- 0.04439 0.04723 0.04812 0.04980 0.05309 Eigenvalues --- 0.05372 0.05539 0.06062 0.06109 0.06137 Eigenvalues --- 0.06733 0.07025 0.07396 0.07909 0.08035 Eigenvalues --- 0.08153 0.09265 0.11180 0.11748 0.13304 Eigenvalues --- 0.13657 0.14020 0.15883 0.15986 0.16057 Eigenvalues --- 0.16080 0.16158 0.16276 0.16572 0.16930 Eigenvalues --- 0.18171 0.18953 0.19107 0.19740 0.21292 Eigenvalues --- 0.22266 0.24403 0.25749 0.26208 0.27140 Eigenvalues --- 0.27999 0.28449 0.29135 0.34145 0.34223 Eigenvalues --- 0.34274 0.34311 0.34418 0.34519 0.34571 Eigenvalues --- 0.34605 0.34639 0.34818 0.36932 0.38130 Eigenvalues --- 0.39224 0.41285 0.41669 0.42227 0.42865 Eigenvalues --- 0.46144 0.51291 0.51375 0.51552 0.52485 Eigenvalues --- 0.58619 0.64328 0.88584 0.967381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.364 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.21513 -0.01821 -0.36328 0.13212 0.07313 DIIS coeff's: -0.01847 -0.01110 -0.00933 Cosine: 0.515 > 0.500 Length: 2.001 GDIIS step was calculated using 8 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00118901 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91060 -0.00002 -0.00002 -0.00004 -0.00007 2.91053 R2 2.64668 0.00001 -0.00002 0.00004 0.00001 2.64669 R3 2.65734 -0.00000 0.00001 0.00003 0.00004 2.65738 R4 2.09233 -0.00001 -0.00000 -0.00003 -0.00003 2.09229 R5 2.91052 0.00001 -0.00018 0.00008 -0.00010 2.91042 R6 2.77773 0.00005 -0.00006 0.00004 -0.00001 2.77772 R7 2.07512 -0.00000 0.00005 -0.00004 0.00001 2.07513 R8 2.90386 -0.00000 -0.00002 0.00001 -0.00002 2.90385 R9 2.66613 -0.00000 0.00014 -0.00003 0.00011 2.66624 R10 2.08474 -0.00001 -0.00008 -0.00002 -0.00010 2.08463 R11 2.89215 -0.00002 0.00003 -0.00002 0.00001 2.89216 R12 2.67613 0.00001 -0.00007 0.00008 0.00001 2.67614 R13 2.08444 -0.00001 0.00000 -0.00002 -0.00002 2.08442 R14 2.86635 -0.00000 -0.00000 -0.00000 -0.00001 2.86634 R15 2.70968 0.00002 -0.00002 0.00006 0.00004 2.70972 R16 2.08173 -0.00000 0.00000 -0.00000 -0.00000 2.08173 R17 2.68808 0.00000 0.00003 -0.00001 0.00002 2.68810 R18 2.08135 0.00000 -0.00001 0.00000 -0.00000 2.08135 R19 2.07608 -0.00000 -0.00002 0.00001 -0.00001 2.07607 R20 2.87430 0.00002 -0.00016 0.00009 -0.00007 2.87423 R21 2.56565 -0.00008 -0.00016 -0.00005 -0.00021 2.56544 R22 2.33466 0.00009 0.00009 0.00004 0.00013 2.33479 R23 2.06696 -0.00000 -0.00001 -0.00002 -0.00003 2.06692 R24 2.06865 0.00001 0.00001 0.00003 0.00004 2.06868 R25 2.06702 0.00000 0.00003 -0.00001 0.00001 2.06703 R26 1.91330 0.00008 -0.00008 0.00012 0.00004 1.91335 R27 1.83559 -0.00001 -0.00001 -0.00001 -0.00002 1.83557 R28 1.86425 0.00001 -0.00010 0.00008 -0.00002 1.86423 R29 1.84101 -0.00002 -0.00002 -0.00001 -0.00003 1.84098 R30 1.83056 -0.00000 0.00000 -0.00001 -0.00000 1.83056 A1 1.87679 -0.00003 -0.00006 -0.00013 -0.00019 1.87660 A2 1.94662 0.00000 -0.00008 -0.00003 -0.00011 1.94651 A3 1.90252 0.00000 0.00011 -0.00004 0.00007 1.90259 A4 1.89687 0.00002 0.00005 0.00003 0.00008 1.89696 A5 1.93535 0.00001 -0.00005 0.00011 0.00007 1.93541 A6 1.90588 -0.00000 0.00003 0.00005 0.00008 1.90596 A7 1.89092 -0.00001 0.00016 0.00000 0.00016 1.89109 A8 1.85777 0.00001 0.00020 0.00005 0.00026 1.85802 A9 1.87518 0.00001 -0.00007 -0.00002 -0.00009 1.87509 A10 2.03028 -0.00000 0.00012 0.00010 0.00023 2.03050 A11 1.89233 -0.00000 -0.00043 0.00008 -0.00035 1.89198 A12 1.91154 -0.00000 0.00001 -0.00023 -0.00022 1.91132 A13 1.92063 0.00001 -0.00015 0.00007 -0.00008 1.92055 A14 1.99520 -0.00001 -0.00029 -0.00001 -0.00030 1.99490 A15 1.89691 0.00001 0.00037 0.00009 0.00046 1.89737 A16 1.82871 -0.00001 0.00010 -0.00007 0.00003 1.82874 A17 1.88244 -0.00000 -0.00003 0.00001 -0.00002 1.88242 A18 1.93630 0.00000 -0.00001 -0.00010 -0.00010 1.93620 A19 1.94686 -0.00000 -0.00010 -0.00001 -0.00012 1.94675 A20 1.90918 0.00001 0.00002 -0.00004 -0.00002 1.90916 A21 1.87414 -0.00001 0.00012 -0.00009 0.00004 1.87418 A22 1.91305 -0.00001 -0.00001 -0.00001 -0.00001 1.91304 A23 1.88776 0.00001 0.00000 0.00004 0.00005 1.88780 A24 1.93269 0.00000 -0.00004 0.00011 0.00007 1.93276 A25 1.96983 0.00001 0.00001 0.00003 0.00004 1.96987 A26 1.88293 -0.00001 -0.00001 0.00007 0.00006 1.88299 A27 1.91321 -0.00000 0.00004 -0.00012 -0.00007 1.91314 A28 1.88875 0.00000 0.00001 0.00000 0.00001 1.88876 A29 1.89086 -0.00000 -0.00004 0.00000 -0.00004 1.89082 A30 1.91797 0.00000 -0.00001 0.00002 0.00000 1.91797 A31 1.88911 -0.00002 0.00000 -0.00006 -0.00006 1.88905 A32 1.89636 0.00000 0.00005 -0.00002 0.00003 1.89639 A33 1.88161 0.00000 0.00001 0.00001 0.00002 1.88163 A34 1.94853 0.00001 -0.00003 0.00002 -0.00001 1.94853 A35 1.95362 0.00001 -0.00003 0.00003 -0.00000 1.95362 A36 1.89271 -0.00000 -0.00000 0.00002 0.00002 1.89272 A37 2.00769 0.00003 0.00010 -0.00000 0.00009 2.00778 A38 2.08720 0.00003 -0.00011 0.00012 0.00001 2.08721 A39 2.18826 -0.00006 0.00002 -0.00012 -0.00010 2.18816 A40 1.89444 0.00001 0.00008 -0.00001 0.00007 1.89452 A41 1.89521 -0.00000 -0.00003 0.00002 -0.00001 1.89520 A42 1.99089 -0.00001 0.00006 -0.00006 0.00000 1.99089 A43 1.87270 -0.00001 -0.00000 -0.00002 -0.00003 1.87268 A44 1.90491 0.00000 -0.00002 0.00005 0.00003 1.90494 A45 1.90215 0.00000 -0.00009 0.00003 -0.00006 1.90209 A46 2.28068 -0.00008 0.00008 -0.00008 -0.00003 2.28064 A47 1.95753 0.00002 -0.00003 -0.00008 -0.00014 1.95740 A48 2.03670 0.00007 0.00011 0.00021 0.00030 2.03700 A49 1.87281 -0.00001 0.00003 0.00003 0.00006 1.87288 A50 1.83729 -0.00007 -0.00040 -0.00033 -0.00073 1.83656 A51 1.82632 0.00002 -0.00001 0.00013 0.00012 1.82644 A52 1.96225 0.00000 0.00008 -0.00002 0.00006 1.96230 A53 1.87776 0.00000 -0.00003 0.00000 -0.00002 1.87774 D1 3.07082 0.00001 -0.00009 -0.00002 -0.00012 3.07070 D2 -1.01672 0.00001 0.00028 0.00013 0.00041 -1.01630 D3 1.02975 0.00001 0.00036 -0.00011 0.00025 1.03000 D4 0.99275 0.00000 -0.00007 0.00003 -0.00004 0.99271 D5 -3.09479 0.00000 0.00031 0.00019 0.00050 -3.09429 D6 -1.04832 0.00000 0.00039 -0.00005 0.00033 -1.04799 D7 -1.11303 -0.00000 -0.00013 0.00001 -0.00011 -1.11314 D8 1.08262 -0.00000 0.00025 0.00017 0.00042 1.08304 D9 3.12909 0.00000 0.00033 -0.00007 0.00026 3.12935 D10 -3.08591 -0.00002 -0.00051 -0.00118 -0.00170 -3.08761 D11 -0.97625 -0.00002 -0.00062 -0.00128 -0.00190 -0.97815 D12 1.11883 -0.00000 -0.00058 -0.00112 -0.00170 1.11713 D13 -1.13475 -0.00000 0.00027 -0.00004 0.00023 -1.13453 D14 3.08234 0.00002 0.00037 0.00011 0.00048 3.08282 D15 0.96905 -0.00000 0.00038 -0.00008 0.00030 0.96935 D16 -0.88781 -0.00000 -0.00024 0.00004 -0.00020 -0.88801 D17 -2.93976 0.00001 -0.00006 0.00008 0.00002 -2.93974 D18 1.16994 0.00000 -0.00014 0.00014 0.00001 1.16995 D19 -2.97845 -0.00001 -0.00070 -0.00010 -0.00081 -2.97926 D20 1.25278 -0.00000 -0.00053 -0.00006 -0.00059 1.25219 D21 -0.92070 -0.00000 -0.00060 0.00000 -0.00060 -0.92130 D22 1.14219 -0.00000 -0.00046 0.00006 -0.00040 1.14179 D23 -0.90976 0.00001 -0.00029 0.00010 -0.00019 -0.90995 D24 -3.08325 0.00000 -0.00036 0.00016 -0.00019 -3.08344 D25 -2.61057 0.00001 0.00256 0.00076 0.00333 -2.60724 D26 0.67607 0.00001 0.00195 0.00024 0.00218 0.67825 D27 -0.50215 0.00000 0.00300 0.00087 0.00387 -0.49827 D28 2.78449 0.00000 0.00238 0.00035 0.00273 2.78722 D29 1.65047 -0.00000 0.00253 0.00087 0.00340 1.65387 D30 -1.34608 -0.00000 0.00191 0.00034 0.00226 -1.34383 D31 0.92769 0.00001 0.00030 -0.00015 0.00014 0.92783 D32 3.04706 -0.00000 0.00024 -0.00020 0.00004 3.04710 D33 -1.13775 0.00001 0.00027 -0.00014 0.00013 -1.13762 D34 3.08033 -0.00000 -0.00008 -0.00017 -0.00025 3.08009 D35 -1.08348 -0.00001 -0.00014 -0.00021 -0.00035 -1.08383 D36 1.01489 -0.00000 -0.00010 -0.00016 -0.00026 1.01463 D37 -1.13899 -0.00000 -0.00005 -0.00031 -0.00036 -1.13935 D38 0.98038 -0.00001 -0.00011 -0.00035 -0.00046 0.97992 D39 3.07875 -0.00000 -0.00007 -0.00030 -0.00037 3.07838 D40 -1.13981 0.00000 -0.00174 -0.00089 -0.00263 -1.14243 D41 3.03952 -0.00000 -0.00145 -0.00092 -0.00237 3.03714 D42 1.01258 0.00000 -0.00147 -0.00085 -0.00232 1.01026 D43 -3.08308 0.00000 -0.00023 0.00006 -0.00017 -3.08325 D44 -0.99726 0.00000 -0.00022 0.00013 -0.00009 -0.99736 D45 1.09087 0.00000 -0.00022 0.00013 -0.00010 1.09078 D46 1.08298 0.00000 -0.00019 0.00013 -0.00006 1.08292 D47 -3.11438 0.00000 -0.00018 0.00020 0.00001 -3.11437 D48 -1.02625 0.00000 -0.00018 0.00019 0.00001 -1.02624 D49 -1.02581 -0.00000 -0.00014 -0.00003 -0.00017 -1.02597 D50 1.06002 -0.00000 -0.00013 0.00004 -0.00009 1.05993 D51 -3.13504 -0.00000 -0.00013 0.00004 -0.00009 -3.13513 D52 0.77815 0.00001 0.00028 0.00020 0.00047 0.77863 D53 2.91783 0.00000 0.00016 0.00015 0.00031 2.91814 D54 -1.28401 0.00001 0.00014 0.00026 0.00040 -1.28361 D55 -2.98764 -0.00000 -0.00016 0.00037 0.00022 -2.98742 D56 1.17662 -0.00000 -0.00015 0.00039 0.00024 1.17686 D57 -0.87123 -0.00000 -0.00018 0.00038 0.00020 -0.87104 D58 1.21309 0.00000 -0.00015 0.00027 0.00011 1.21320 D59 -0.90584 0.00000 -0.00015 0.00029 0.00014 -0.90570 D60 -2.95369 0.00000 -0.00018 0.00027 0.00009 -2.95360 D61 -0.86572 -0.00000 -0.00012 0.00025 0.00013 -0.86559 D62 -2.98465 -0.00000 -0.00012 0.00027 0.00015 -2.98450 D63 1.25068 -0.00000 -0.00015 0.00025 0.00010 1.25079 D64 1.10556 -0.00000 -0.00002 -0.00001 -0.00002 1.10554 D65 -3.04114 0.00000 -0.00000 0.00007 0.00007 -3.04108 D66 -0.97956 0.00001 -0.00005 0.00008 0.00003 -0.97953 D67 3.12053 -0.00000 -0.00018 -0.00027 -0.00046 3.12007 D68 -1.07626 -0.00001 -0.00014 -0.00032 -0.00046 -1.07672 D69 1.04927 0.00000 -0.00018 -0.00026 -0.00045 1.04883 D70 -2.19997 -0.00001 -0.00137 -0.00114 -0.00251 -2.20247 D71 2.05271 -0.00001 -0.00139 -0.00112 -0.00251 2.05020 D72 -0.07214 -0.00001 -0.00129 -0.00113 -0.00242 -0.07455 D73 0.93293 -0.00002 -0.00117 -0.00134 -0.00251 0.93042 D74 -1.09758 -0.00002 -0.00119 -0.00132 -0.00251 -1.10009 D75 3.06076 -0.00002 -0.00109 -0.00133 -0.00242 3.05834 D76 -3.07397 0.00001 -0.00027 -0.00020 -0.00047 -3.07444 D77 -0.08277 0.00000 0.00035 0.00033 0.00068 -0.08209 D78 0.07690 0.00001 -0.00049 0.00002 -0.00047 0.07643 D79 3.06809 0.00001 0.00014 0.00054 0.00068 3.06878 Item Value Threshold Converged? Maximum Force 0.000090 0.002500 YES RMS Force 0.000018 0.001667 YES Maximum Displacement 0.009051 0.010000 YES RMS Displacement 0.001189 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5402 -DE/DX = 0.0 ! ! R2 R(1,10) 1.4006 -DE/DX = 0.0 ! ! R3 R(1,13) 1.4062 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1072 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5402 -DE/DX = 0.0 ! ! R6 R(2,9) 1.4699 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0981 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5367 -DE/DX = 0.0 ! ! R9 R(3,11) 1.4109 -DE/DX = 0.0 ! ! R10 R(3,18) 1.1032 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5305 -DE/DX = 0.0 ! ! R12 R(4,12) 1.4161 -DE/DX = 0.0 ! ! R13 R(4,19) 1.103 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5168 -DE/DX = 0.0 ! ! R15 R(5,13) 1.4339 -DE/DX = 0.0 ! ! R16 R(5,20) 1.1016 -DE/DX = 0.0 ! ! R17 R(6,14) 1.4225 -DE/DX = 0.0 ! ! R18 R(6,21) 1.1014 -DE/DX = 0.0 ! ! R19 R(6,22) 1.0986 -DE/DX = 0.0 ! ! R20 R(7,8) 1.521 -DE/DX = 0.0 ! ! R21 R(7,9) 1.3577 -DE/DX = -0.0001 ! ! R22 R(7,15) 1.2354 -DE/DX = 0.0001 ! ! R23 R(8,23) 1.0938 -DE/DX = 0.0 ! ! R24 R(8,24) 1.0947 -DE/DX = 0.0 ! ! R25 R(8,25) 1.0938 -DE/DX = 0.0 ! ! R26 R(9,26) 1.0125 -DE/DX = 0.0001 ! ! R27 R(10,27) 0.9714 -DE/DX = 0.0 ! ! R28 R(11,28) 0.9865 -DE/DX = 0.0 ! ! R29 R(12,29) 0.9742 -DE/DX = 0.0 ! ! R30 R(14,30) 0.9687 -DE/DX = 0.0 ! ! A1 A(2,1,10) 107.5323 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.5333 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0065 -DE/DX = 0.0 ! ! A4 A(10,1,13) 108.6828 -DE/DX = 0.0 ! ! A5 A(10,1,16) 110.8871 -DE/DX = 0.0 ! ! A6 A(13,1,16) 109.1989 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.342 -DE/DX = 0.0 ! ! A8 A(1,2,9) 106.4421 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.4398 -DE/DX = 0.0 ! ! A10 A(3,2,9) 116.3263 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.4226 -DE/DX = 0.0 ! ! A12 A(9,2,17) 109.5231 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.044 -DE/DX = 0.0 ! ! A14 A(2,3,11) 114.3168 -DE/DX = 0.0 ! ! A15 A(2,3,18) 108.6849 -DE/DX = 0.0 ! ! A16 A(4,3,11) 104.7774 -DE/DX = 0.0 ! ! A17 A(4,3,18) 107.8557 -DE/DX = 0.0 ! ! A18 A(11,3,18) 110.942 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.547 -DE/DX = 0.0 ! ! A20 A(3,4,12) 109.3877 -DE/DX = 0.0 ! ! A21 A(3,4,19) 107.3805 -DE/DX = 0.0 ! ! A22 A(5,4,12) 109.6096 -DE/DX = 0.0 ! ! A23 A(5,4,19) 108.1605 -DE/DX = 0.0 ! ! A24 A(12,4,19) 110.7349 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.8627 -DE/DX = 0.0 ! ! A26 A(4,5,13) 107.8837 -DE/DX = 0.0 ! ! A27 A(4,5,20) 109.6188 -DE/DX = 0.0 ! ! A28 A(6,5,13) 108.2173 -DE/DX = 0.0 ! ! A29 A(6,5,20) 108.3381 -DE/DX = 0.0 ! ! A30 A(13,5,20) 109.8915 -DE/DX = 0.0 ! ! A31 A(5,6,14) 108.2379 -DE/DX = 0.0 ! ! A32 A(5,6,21) 108.6535 -DE/DX = 0.0 ! ! A33 A(5,6,22) 107.8082 -DE/DX = 0.0 ! ! A34 A(14,6,21) 111.6428 -DE/DX = 0.0 ! ! A35 A(14,6,22) 111.9341 -DE/DX = 0.0 ! ! A36 A(21,6,22) 108.4442 -DE/DX = 0.0 ! ! A37 A(8,7,9) 115.0322 -DE/DX = 0.0 ! ! A38 A(8,7,15) 119.5877 -DE/DX = 0.0 ! ! A39 A(9,7,15) 125.378 -DE/DX = -0.0001 ! ! A40 A(7,8,23) 108.5436 -DE/DX = 0.0 ! ! A41 A(7,8,24) 108.5874 -DE/DX = 0.0 ! ! A42 A(7,8,25) 114.0697 -DE/DX = 0.0 ! ! A43 A(23,8,24) 107.298 -DE/DX = 0.0 ! ! A44 A(23,8,25) 109.1435 -DE/DX = 0.0 ! ! A45 A(24,8,25) 108.9854 -DE/DX = 0.0 ! ! A46 A(2,9,7) 130.6731 -DE/DX = -0.0001 ! ! A47 A(2,9,26) 112.1584 -DE/DX = 0.0 ! ! A48 A(7,9,26) 116.6945 -DE/DX = 0.0001 ! ! A49 A(1,10,27) 107.3043 -DE/DX = 0.0 ! ! A50 A(3,11,28) 105.2691 -DE/DX = -0.0001 ! ! A51 A(4,12,29) 104.6403 -DE/DX = 0.0 ! ! A52 A(1,13,5) 112.4284 -DE/DX = 0.0 ! ! A53 A(6,14,30) 107.5878 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 175.9447 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) -58.2536 -DE/DX = 0.0 ! ! D3 D(10,1,2,17) 59.0002 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 56.8801 -DE/DX = 0.0 ! ! D5 D(13,1,2,9) -177.3182 -DE/DX = 0.0 ! ! D6 D(13,1,2,17) -60.0644 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -63.7719 -DE/DX = 0.0 ! ! D8 D(16,1,2,9) 62.0297 -DE/DX = 0.0 ! ! D9 D(16,1,2,17) 179.2835 -DE/DX = 0.0 ! ! D10 D(2,1,10,27) -176.8098 -DE/DX = 0.0 ! ! D11 D(13,1,10,27) -55.9352 -DE/DX = 0.0 ! ! D12 D(16,1,10,27) 64.1043 -DE/DX = 0.0 ! ! D13 D(2,1,13,5) -65.0167 -DE/DX = 0.0 ! ! D14 D(10,1,13,5) 176.6053 -DE/DX = 0.0 ! ! D15 D(16,1,13,5) 55.5227 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -50.8676 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -168.4358 -DE/DX = 0.0 ! ! D18 D(1,2,3,18) 67.0327 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) -170.6526 -DE/DX = 0.0 ! ! D20 D(9,2,3,11) 71.7793 -DE/DX = 0.0 ! ! D21 D(9,2,3,18) -52.7522 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) 65.4427 -DE/DX = 0.0 ! ! D23 D(17,2,3,11) -52.1255 -DE/DX = 0.0 ! ! D24 D(17,2,3,18) -176.657 -DE/DX = 0.0 ! ! D25 D(1,2,9,7) -149.5746 -DE/DX = 0.0 ! ! D26 D(1,2,9,26) 38.7358 -DE/DX = 0.0 ! ! D27 D(3,2,9,7) -28.7709 -DE/DX = 0.0 ! ! D28 D(3,2,9,26) 159.5395 -DE/DX = 0.0 ! ! D29 D(17,2,9,7) 94.5648 -DE/DX = 0.0 ! ! D30 D(17,2,9,26) -77.1248 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 53.1528 -DE/DX = 0.0 ! ! D32 D(2,3,4,12) 174.5838 -DE/DX = 0.0 ! ! D33 D(2,3,4,19) -65.1885 -DE/DX = 0.0 ! ! D34 D(11,3,4,5) 176.49 -DE/DX = 0.0 ! ! D35 D(11,3,4,12) -62.0789 -DE/DX = 0.0 ! ! D36 D(11,3,4,19) 58.1487 -DE/DX = 0.0 ! ! D37 D(18,3,4,5) -65.2591 -DE/DX = 0.0 ! ! D38 D(18,3,4,12) 56.1719 -DE/DX = 0.0 ! ! D39 D(18,3,4,19) 176.3996 -DE/DX = 0.0 ! ! D40 D(2,3,11,28) -65.3061 -DE/DX = 0.0 ! ! D41 D(4,3,11,28) 174.1516 -DE/DX = 0.0 ! ! D42 D(18,3,11,28) 58.0163 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -176.6477 -DE/DX = 0.0 ! ! D44 D(3,4,5,13) -57.1389 -DE/DX = 0.0 ! ! D45 D(3,4,5,20) 62.5024 -DE/DX = 0.0 ! ! D46 D(12,4,5,6) 62.0501 -DE/DX = 0.0 ! ! D47 D(12,4,5,13) -178.441 -DE/DX = 0.0 ! ! D48 D(12,4,5,20) -58.7998 -DE/DX = 0.0 ! ! D49 D(19,4,5,6) -58.7744 -DE/DX = 0.0 ! ! D50 D(19,4,5,13) 60.7344 -DE/DX = 0.0 ! ! D51 D(19,4,5,20) -179.6243 -DE/DX = 0.0 ! ! D52 D(3,4,12,29) 44.5849 -DE/DX = 0.0 ! ! D53 D(5,4,12,29) 167.1795 -DE/DX = 0.0 ! ! D54 D(19,4,12,29) -73.5682 -DE/DX = 0.0 ! ! D55 D(4,5,6,14) -171.179 -DE/DX = 0.0 ! ! D56 D(4,5,6,21) 67.4153 -DE/DX = 0.0 ! ! D57 D(4,5,6,22) -49.9179 -DE/DX = 0.0 ! ! D58 D(13,5,6,14) 69.505 -DE/DX = 0.0 ! ! D59 D(13,5,6,21) -51.9007 -DE/DX = 0.0 ! ! D60 D(13,5,6,22) -169.2339 -DE/DX = 0.0 ! ! D61 D(20,5,6,14) -49.6022 -DE/DX = 0.0 ! ! D62 D(20,5,6,21) -171.0079 -DE/DX = 0.0 ! ! D63 D(20,5,6,22) 71.6589 -DE/DX = 0.0 ! ! D64 D(4,5,13,1) 63.3441 -DE/DX = 0.0 ! ! D65 D(6,5,13,1) -174.2447 -DE/DX = 0.0 ! ! D66 D(20,5,13,1) -56.1245 -DE/DX = 0.0 ! ! D67 D(5,6,14,30) 178.7931 -DE/DX = 0.0 ! ! D68 D(21,6,14,30) -61.6654 -DE/DX = 0.0 ! ! D69 D(22,6,14,30) 60.1189 -DE/DX = 0.0 ! ! D70 D(9,7,8,23) -126.0488 -DE/DX = 0.0 ! ! D71 D(9,7,8,24) 117.6116 -DE/DX = 0.0 ! ! D72 D(9,7,8,25) -4.1331 -DE/DX = 0.0 ! ! D73 D(15,7,8,23) 53.453 -DE/DX = 0.0 ! ! D74 D(15,7,8,24) -62.8866 -DE/DX = 0.0 ! ! D75 D(15,7,8,25) 175.3686 -DE/DX = 0.0 ! ! D76 D(8,7,9,2) -176.1254 -DE/DX = 0.0 ! ! D77 D(8,7,9,26) -4.7426 -DE/DX = 0.0 ! ! D78 D(15,7,9,2) 4.406 -DE/DX = 0.0 ! ! D79 D(15,7,9,26) 175.7888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540224 0.000000 3 C 2.497492 1.540180 0.000000 4 C 2.840386 2.521077 1.536659 0.000000 5 C 2.360524 2.923825 2.535961 1.530462 0.000000 6 C 3.669895 4.319060 3.897335 2.539069 1.516807 7 C 3.695138 2.570073 3.114848 4.617267 5.254394 8 C 4.731684 3.868491 4.601199 6.084609 6.573284 9 N 2.411340 1.469912 2.557503 3.868381 4.243696 10 O 1.400562 2.373507 3.715204 4.114304 3.577316 11 O 3.776730 2.480370 1.410854 2.336191 3.716005 12 O 4.119489 3.761753 2.410720 1.416148 2.408850 13 O 1.406203 2.437134 2.866251 2.397125 1.433901 14 O 4.094657 5.123378 4.915970 3.757078 2.382150 15 O 4.350858 3.033973 2.983023 4.495319 5.421548 16 H 1.107212 2.170022 2.751543 3.205058 2.579013 17 H 2.142876 1.098105 2.155679 2.783175 3.311245 18 H 2.773706 2.162838 1.103195 2.148942 2.795859 19 H 3.223426 2.766722 2.142583 1.103039 2.147403 20 H 2.600316 3.293094 2.797278 2.165182 1.101605 21 H 3.920953 4.455295 4.207947 2.831470 2.140671 22 H 4.472168 4.895335 4.138395 2.678269 2.127656 23 H 5.341375 4.551405 5.044752 6.554079 7.035119 24 H 5.500439 4.476485 5.201334 6.679378 7.309917 25 H 4.565908 4.007568 5.008526 6.393677 6.653362 26 H 2.476741 2.075668 3.411129 4.558352 4.666243 27 H 1.927282 3.220921 4.411700 4.594114 3.746096 28 H 4.073079 2.659327 1.922710 3.190792 4.436236 29 H 4.560296 3.874521 2.400646 1.911017 3.217471 30 H 5.011309 5.997652 5.741392 4.465135 3.222358 6 7 8 9 10 6 C 0.000000 7 C 6.733963 0.000000 8 C 8.064191 1.521012 0.000000 9 N 5.698174 1.357682 2.429885 0.000000 10 O 4.661990 4.069392 4.759565 2.728659 0.000000 11 O 4.872390 3.244461 4.747416 3.165295 4.832864 12 O 2.952885 5.452143 6.940465 4.950495 5.458190 13 O 2.390951 4.908921 6.067390 3.673627 2.280513 14 O 1.422471 7.488775 8.689241 6.369402 4.886710 15 O 6.856142 1.235449 2.386520 2.304755 4.989077 16 H 3.939993 3.761696 4.694845 2.658370 2.072014 17 H 4.480752 3.115929 4.345439 2.108390 2.586444 18 H 4.209968 3.134096 4.514590 2.764173 4.055046 19 H 2.757228 4.967782 6.430626 4.180529 4.267058 20 H 2.136741 5.288279 6.528550 4.374594 3.873278 21 H 1.101405 6.976717 8.311884 5.894611 4.716852 22 H 1.098613 7.159557 8.558609 6.268635 5.595612 23 H 8.549582 2.137292 1.093786 3.171740 5.506055 24 H 8.768697 2.138518 1.094680 3.122206 5.450411 25 H 8.116832 2.206128 1.093819 2.553365 4.310805 26 H 6.065777 2.025701 2.503049 1.012477 2.264086 27 H 4.631642 4.945151 5.559338 3.622477 0.971352 28 H 5.709768 2.542425 3.980203 2.848149 5.009288 29 H 3.873451 5.203010 6.704550 4.920426 5.868322 30 H 1.947953 8.405614 9.628785 7.285874 5.740364 11 12 13 14 15 11 O 0.000000 12 O 2.745859 0.000000 13 O 4.108302 3.642045 0.000000 14 O 6.058881 4.167662 2.863766 0.000000 15 O 2.650060 5.060326 5.373762 7.760153 0.000000 16 H 4.114837 4.242558 2.056049 4.159511 4.400321 17 H 2.680591 4.095264 2.670448 5.394534 3.528270 18 H 2.078502 2.612366 3.291191 5.040317 2.967990 19 H 2.531525 2.080446 2.630518 4.089633 4.859770 20 H 4.068071 2.658134 2.084343 2.533193 5.454097 21 H 5.030143 3.426248 2.561295 2.095755 7.123208 22 H 4.922428 2.525760 3.323136 2.097110 7.101448 23 H 5.179786 7.250750 6.676964 9.131399 2.654722 24 H 5.098378 7.531641 6.781113 9.486548 2.713832 25 H 5.388763 7.382160 5.952145 8.598576 3.306385 26 H 4.130912 5.739668 3.824782 6.569116 3.168626 27 H 5.626934 5.887070 2.414524 4.573923 5.869570 28 H 0.986519 3.597917 4.685811 6.812368 1.732595 29 H 2.217602 0.974220 4.292441 5.123915 4.616630 30 H 6.798623 4.729994 3.719999 0.968691 8.640684 16 17 18 19 20 16 H 0.000000 17 H 3.059283 0.000000 18 H 2.567436 3.061337 0.000000 19 H 3.877533 2.573969 3.045748 0.000000 20 H 2.324385 3.959301 2.605441 3.063729 0.000000 21 H 4.455002 4.343527 4.760750 2.600726 3.040921 22 H 4.639855 5.095585 4.366596 2.967388 2.517229 23 H 5.099072 5.179224 4.733858 7.034688 6.836338 24 H 5.611312 4.735251 5.263168 6.888187 7.374903 25 H 4.522708 4.466875 4.939197 6.727149 6.602268 26 H 2.735078 2.537880 3.595340 4.819156 4.789391 27 H 2.331575 3.461206 4.654102 4.789417 3.953857 28 H 4.305370 2.972876 2.278729 3.455651 4.653137 29 H 4.716418 4.155958 2.650491 2.370015 3.468112 30 H 5.123909 6.181300 5.908945 4.674698 3.432369 21 22 23 24 25 21 H 0.000000 22 H 1.784853 0.000000 23 H 8.912155 8.967099 0.000000 24 H 8.917780 9.248787 1.762593 0.000000 25 H 8.346985 8.727871 1.782552 1.781529 0.000000 26 H 6.222160 6.765096 3.328729 3.209219 2.180224 27 H 4.724970 5.637093 6.237803 6.301195 5.018775 28 H 5.911648 5.804866 4.347112 4.278318 4.743989 29 H 4.225284 3.455048 6.987226 7.198264 7.273570 30 H 2.346003 2.339135 10.084660 10.404331 9.542446 26 27 28 29 30 26 H 0.000000 27 H 3.110554 0.000000 28 H 3.851035 5.862514 0.000000 29 H 5.808595 6.417609 3.034264 0.000000 30 H 7.487856 5.389388 7.604419 5.687055 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206217 -1.428743 0.064684 2 6 0 0.737185 -0.342080 -0.484358 3 6 0 0.243025 1.027563 0.017677 4 6 0 -1.256037 1.187952 -0.279661 5 6 0 -2.066553 0.010184 0.266453 6 6 0 -3.540453 0.097622 -0.080931 7 6 0 3.187366 0.027241 0.197907 8 6 0 4.458098 -0.756105 0.489608 9 7 0 2.097147 -0.731019 -0.084518 10 8 0 0.201747 -2.654391 -0.476543 11 8 0 0.854893 2.132233 -0.611474 12 8 0 -1.723174 2.394244 0.296636 13 8 0 -1.540372 -1.192038 -0.311358 14 8 0 -4.228350 -0.918904 0.638023 15 8 0 3.208484 1.261777 0.240426 16 1 0 -0.136282 -1.442291 1.169602 17 1 0 0.657466 -0.359687 -1.579424 18 1 0 0.377582 1.072528 1.111712 19 1 0 -1.374203 1.207581 -1.376177 20 1 0 -1.970629 -0.027916 1.363212 21 1 0 -3.653846 -0.027018 -1.169371 22 1 0 -3.891010 1.102325 0.192260 23 1 0 4.853203 -0.430647 1.456218 24 1 0 5.205578 -0.503649 -0.269249 25 1 0 4.319615 -1.841004 0.505603 26 1 0 2.242755 -1.730923 -0.148549 27 1 0 -0.425724 -3.329153 -0.169135 28 1 0 1.803901 2.089960 -0.345359 29 1 0 -1.042654 3.054182 0.071962 30 1 0 -5.170080 -0.842323 0.424380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0346519 0.3657203 0.2826910 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17491 -19.16248 -19.14244 -19.14010 -19.12913 Alpha occ. eigenvalues -- -19.12885 -14.37609 -10.30644 -10.30019 -10.24058 Alpha occ. eigenvalues -- -10.23974 -10.23696 -10.23440 -10.22986 -10.20213 Alpha occ. eigenvalues -- -1.08551 -1.04700 -1.03105 -1.02103 -1.01004 Alpha occ. eigenvalues -- -0.99760 -0.93701 -0.79150 -0.77725 -0.74159 Alpha occ. eigenvalues -- -0.69251 -0.64033 -0.62629 -0.59271 -0.58001 Alpha occ. eigenvalues -- -0.55500 -0.52634 -0.52239 -0.52060 -0.50372 Alpha occ. eigenvalues -- -0.49123 -0.46946 -0.45928 -0.45341 -0.43620 Alpha occ. eigenvalues -- -0.43179 -0.42141 -0.41298 -0.40410 -0.40345 Alpha occ. eigenvalues -- -0.39958 -0.37524 -0.36395 -0.35165 -0.34739 Alpha occ. eigenvalues -- -0.33539 -0.32144 -0.30796 -0.28035 -0.27307 Alpha occ. eigenvalues -- -0.26898 -0.26397 -0.26053 -0.25606 Alpha virt. eigenvalues -- 0.01280 0.06110 0.07265 0.07963 0.09303 Alpha virt. eigenvalues -- 0.10377 0.11404 0.12514 0.14066 0.14983 Alpha virt. eigenvalues -- 0.15204 0.16389 0.16574 0.16951 0.17438 Alpha virt. eigenvalues -- 0.18098 0.18958 0.19565 0.21032 0.21324 Alpha virt. eigenvalues -- 0.22405 0.23337 0.24170 0.26685 0.27380 Alpha virt. eigenvalues -- 0.29336 0.30588 0.31472 0.31838 0.35531 Alpha virt. eigenvalues -- 0.43141 0.51093 0.51734 0.52787 0.53560 Alpha virt. eigenvalues -- 0.54005 0.55495 0.56640 0.58359 0.59185 Alpha virt. eigenvalues -- 0.60366 0.61373 0.62437 0.64090 0.64938 Alpha virt. eigenvalues -- 0.65811 0.67127 0.68736 0.69966 0.71379 Alpha virt. eigenvalues -- 0.72421 0.74065 0.75003 0.76821 0.77915 Alpha virt. eigenvalues -- 0.78364 0.80801 0.81474 0.82765 0.83069 Alpha virt. eigenvalues -- 0.84526 0.85646 0.86443 0.87237 0.87975 Alpha virt. eigenvalues -- 0.89151 0.89802 0.90789 0.91874 0.92500 Alpha virt. eigenvalues -- 0.93214 0.94094 0.95975 0.97218 0.97508 Alpha virt. eigenvalues -- 0.99115 1.00022 1.03209 1.03737 1.05377 Alpha virt. eigenvalues -- 1.06976 1.09541 1.10638 1.11942 1.15210 Alpha virt. eigenvalues -- 1.18078 1.19471 1.22034 1.23279 1.24948 Alpha virt. eigenvalues -- 1.27262 1.28439 1.29387 1.30987 1.34526 Alpha virt. eigenvalues -- 1.36063 1.39176 1.40648 1.42019 1.42558 Alpha virt. eigenvalues -- 1.46742 1.48413 1.52041 1.52524 1.55309 Alpha virt. eigenvalues -- 1.59741 1.62566 1.62841 1.63770 1.68596 Alpha virt. eigenvalues -- 1.69658 1.69889 1.72129 1.73630 1.74913 Alpha virt. eigenvalues -- 1.75206 1.76599 1.79861 1.80564 1.81041 Alpha virt. eigenvalues -- 1.83030 1.85058 1.86516 1.87055 1.88005 Alpha virt. eigenvalues -- 1.89538 1.90541 1.91961 1.94353 1.94538 Alpha virt. eigenvalues -- 1.95869 1.97586 2.01319 2.02469 2.04171 Alpha virt. eigenvalues -- 2.05070 2.08537 2.08897 2.10253 2.10637 Alpha virt. eigenvalues -- 2.11909 2.14464 2.16762 2.19443 2.20414 Alpha virt. eigenvalues -- 2.21523 2.24191 2.25694 2.28585 2.32762 Alpha virt. eigenvalues -- 2.34434 2.35646 2.36610 2.37197 2.38966 Alpha virt. eigenvalues -- 2.40742 2.47141 2.48729 2.48926 2.50053 Alpha virt. eigenvalues -- 2.54958 2.57079 2.57928 2.60691 2.62115 Alpha virt. eigenvalues -- 2.63585 2.67188 2.68967 2.72015 2.73680 Alpha virt. eigenvalues -- 2.81179 2.82583 2.88041 2.91382 2.94568 Alpha virt. eigenvalues -- 2.95312 2.99965 3.00841 3.04794 3.11005 Alpha virt. eigenvalues -- 3.19748 3.77994 3.81199 3.84095 3.95337 Alpha virt. eigenvalues -- 3.98385 4.09173 4.16771 4.18210 4.25879 Alpha virt. eigenvalues -- 4.35423 4.39818 4.47451 4.54137 4.67744 Alpha virt. eigenvalues -- 4.70379 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.356693 2 C 0.026791 3 C 0.095070 4 C 0.143189 5 C 0.110468 6 C -0.047106 7 C 0.616109 8 C -0.533397 9 N -0.631532 10 O -0.635884 11 O -0.683477 12 O -0.654072 13 O -0.498645 14 O -0.622834 15 O -0.543096 16 H 0.111877 17 H 0.169940 18 H 0.125364 19 H 0.127158 20 H 0.140050 21 H 0.128881 22 H 0.156254 23 H 0.191482 24 H 0.191315 25 H 0.152041 26 H 0.349465 27 H 0.411674 28 H 0.437549 29 H 0.413832 30 H 0.394839 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.468570 2 C 0.196732 3 C 0.220434 4 C 0.270347 5 C 0.250518 6 C 0.238028 7 C 0.616109 8 C 0.001441 9 N -0.282067 10 O -0.224209 11 O -0.245927 12 O -0.240239 13 O -0.498645 14 O -0.227996 15 O -0.543096 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3794.6511 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3419 Y= -3.3258 Z= 0.3298 Tot= 3.3595 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H15N1O6\MILO\27-Sep-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\N_acetyl_D_glucosamine_166661\\0,1\ C,-1.1839032718,-0.6339352654,-0.5333989376\C,0.3395201735,-0.50814495 3,-0.7222029339\C,0.8995989856,0.3590174249,0.4208172216\C,0.098678635 8,1.6657614985,0.5315744948\C,-1.4031096638,1.3961548715,0.650981002\C ,-2.2295822012,2.6676747743,0.6807074533\C,2.0635893848,-2.3949874538, -0.4526014799\C,2.2650074689,-3.8625448867,-0.7978310545\N,0.861668342 1,-1.8789544368,-0.81646493\O,-1.6876354402,-1.3450368866,-1.629830701 4\O,2.2363417707,0.7707942544,0.236243283\O,0.5420702409,2.3945280021, 1.6619630816\O,-1.8045736226,0.6271580895,-0.4907466771\O,-3.571663908 ,2.3189825343,0.9979697241\O,2.9624679089,-1.7754495646,0.1257801219\H ,-1.3867833573,-1.1717928283,0.4128923718\H,0.5112974973,0.0160780253, -1.6716855341\H,0.7837623633,-0.1902539141,1.3705134903\H,0.2725708493 ,2.238348379,-0.3950330493\H,-1.6049959778,0.8298990745,1.5740902921\H ,-2.158812912,3.1569200157,-0.3035302935\H,-1.7903706319,3.3363609608, 1.4336368513\H,2.5504633905,-4.3979710121,0.1122242841\H,3.1012618387, -3.9443553335,-1.4994790987\H,1.3850368332,-4.342734305,-1.2354485889\ H,0.2465468734,-2.486508454,-1.3433558265\H,-2.6536360751,-1.378220126 8,-1.5335691938\H,2.7694717307,-0.0589094321,0.2604170306\H,1.51417745 14,2.3452750412,1.6208911289\H,-4.0865209375,3.1387574715,1.0333853947 \\Version=IA64L-G03RevC.02\State=1-A\HF=-819.9521517\RMSD=5.761e-09\RM SF=2.945e-05\Dipole=-0.8877758,-0.8469104,-0.4915235\PG=C01 [X(C8H15N1 O6)]\\@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 22 minutes 6.2 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 05:59:27 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-23361.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26553. 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_166661 ----------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.1839032718,-0.6339352654,-0.5333989376 C,0,0.3395201735,-0.508144953,-0.7222029339 C,0,0.8995989856,0.3590174249,0.4208172216 C,0,0.0986786358,1.6657614985,0.5315744948 C,0,-1.4031096638,1.3961548715,0.650981002 C,0,-2.2295822012,2.6676747743,0.6807074533 C,0,2.0635893848,-2.3949874538,-0.4526014799 C,0,2.2650074689,-3.8625448867,-0.7978310545 N,0,0.8616683421,-1.8789544368,-0.81646493 O,0,-1.6876354402,-1.3450368866,-1.6298307014 O,0,2.2363417707,0.7707942544,0.236243283 O,0,0.5420702409,2.3945280021,1.6619630816 O,0,-1.8045736226,0.6271580895,-0.4907466771 O,0,-3.571663908,2.3189825343,0.9979697241 O,0,2.9624679089,-1.7754495646,0.1257801219 H,0,-1.3867833573,-1.1717928283,0.4128923718 H,0,0.5112974973,0.0160780253,-1.6716855341 H,0,0.7837623633,-0.1902539141,1.3705134903 H,0,0.2725708493,2.238348379,-0.3950330493 H,0,-1.6049959778,0.8298990745,1.5740902921 H,0,-2.158812912,3.1569200157,-0.3035302935 H,0,-1.7903706319,3.3363609608,1.4336368513 H,0,2.5504633905,-4.3979710121,0.1122242841 H,0,3.1012618387,-3.9443553335,-1.4994790987 H,0,1.3850368332,-4.342734305,-1.2354485889 H,0,0.2465468734,-2.486508454,-1.3433558265 H,0,-2.6536360751,-1.3782201268,-1.5335691938 H,0,2.7694717307,-0.0589094321,0.2604170306 H,0,1.5141774514,2.3452750412,1.6208911289 H,0,-4.0865209375,3.1387574715,1.0333853947 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540224 0.000000 3 C 2.497492 1.540180 0.000000 4 C 2.840386 2.521077 1.536659 0.000000 5 C 2.360524 2.923825 2.535961 1.530462 0.000000 6 C 3.669895 4.319060 3.897335 2.539069 1.516807 7 C 3.695138 2.570073 3.114848 4.617267 5.254394 8 C 4.731684 3.868491 4.601199 6.084609 6.573284 9 N 2.411340 1.469912 2.557503 3.868381 4.243696 10 O 1.400562 2.373507 3.715204 4.114304 3.577316 11 O 3.776730 2.480370 1.410854 2.336191 3.716005 12 O 4.119489 3.761753 2.410720 1.416148 2.408850 13 O 1.406203 2.437134 2.866251 2.397125 1.433901 14 O 4.094657 5.123378 4.915970 3.757078 2.382150 15 O 4.350858 3.033973 2.983023 4.495319 5.421548 16 H 1.107212 2.170022 2.751543 3.205058 2.579013 17 H 2.142876 1.098105 2.155679 2.783175 3.311245 18 H 2.773706 2.162838 1.103195 2.148942 2.795859 19 H 3.223426 2.766722 2.142583 1.103039 2.147403 20 H 2.600316 3.293094 2.797278 2.165182 1.101605 21 H 3.920953 4.455295 4.207947 2.831470 2.140671 22 H 4.472168 4.895335 4.138395 2.678269 2.127656 23 H 5.341375 4.551405 5.044752 6.554079 7.035119 24 H 5.500439 4.476485 5.201334 6.679378 7.309917 25 H 4.565908 4.007568 5.008526 6.393677 6.653362 26 H 2.476741 2.075668 3.411129 4.558352 4.666243 27 H 1.927282 3.220921 4.411700 4.594114 3.746096 28 H 4.073079 2.659327 1.922710 3.190792 4.436236 29 H 4.560296 3.874521 2.400646 1.911017 3.217471 30 H 5.011309 5.997652 5.741392 4.465135 3.222358 6 7 8 9 10 6 C 0.000000 7 C 6.733963 0.000000 8 C 8.064191 1.521012 0.000000 9 N 5.698174 1.357682 2.429885 0.000000 10 O 4.661990 4.069392 4.759565 2.728659 0.000000 11 O 4.872390 3.244461 4.747416 3.165295 4.832864 12 O 2.952885 5.452143 6.940465 4.950495 5.458190 13 O 2.390951 4.908921 6.067390 3.673627 2.280513 14 O 1.422471 7.488775 8.689241 6.369402 4.886710 15 O 6.856142 1.235449 2.386520 2.304755 4.989077 16 H 3.939993 3.761696 4.694845 2.658370 2.072014 17 H 4.480752 3.115929 4.345439 2.108390 2.586444 18 H 4.209968 3.134096 4.514590 2.764173 4.055046 19 H 2.757228 4.967782 6.430626 4.180529 4.267058 20 H 2.136741 5.288279 6.528550 4.374594 3.873278 21 H 1.101405 6.976717 8.311884 5.894611 4.716852 22 H 1.098613 7.159557 8.558609 6.268635 5.595612 23 H 8.549582 2.137292 1.093786 3.171740 5.506055 24 H 8.768697 2.138518 1.094680 3.122206 5.450411 25 H 8.116832 2.206128 1.093819 2.553365 4.310805 26 H 6.065777 2.025701 2.503049 1.012477 2.264086 27 H 4.631642 4.945151 5.559338 3.622477 0.971352 28 H 5.709768 2.542425 3.980203 2.848149 5.009288 29 H 3.873451 5.203010 6.704550 4.920426 5.868322 30 H 1.947953 8.405614 9.628785 7.285874 5.740364 11 12 13 14 15 11 O 0.000000 12 O 2.745859 0.000000 13 O 4.108302 3.642045 0.000000 14 O 6.058881 4.167662 2.863766 0.000000 15 O 2.650060 5.060326 5.373762 7.760153 0.000000 16 H 4.114837 4.242558 2.056049 4.159511 4.400321 17 H 2.680591 4.095264 2.670448 5.394534 3.528270 18 H 2.078502 2.612366 3.291191 5.040317 2.967990 19 H 2.531525 2.080446 2.630518 4.089633 4.859770 20 H 4.068071 2.658134 2.084343 2.533193 5.454097 21 H 5.030143 3.426248 2.561295 2.095755 7.123208 22 H 4.922428 2.525760 3.323136 2.097110 7.101448 23 H 5.179786 7.250750 6.676964 9.131399 2.654722 24 H 5.098378 7.531641 6.781113 9.486548 2.713832 25 H 5.388763 7.382160 5.952145 8.598576 3.306385 26 H 4.130912 5.739668 3.824782 6.569116 3.168626 27 H 5.626934 5.887070 2.414524 4.573923 5.869570 28 H 0.986519 3.597917 4.685811 6.812368 1.732595 29 H 2.217602 0.974220 4.292441 5.123915 4.616630 30 H 6.798623 4.729994 3.719999 0.968691 8.640684 16 17 18 19 20 16 H 0.000000 17 H 3.059283 0.000000 18 H 2.567436 3.061337 0.000000 19 H 3.877533 2.573969 3.045748 0.000000 20 H 2.324385 3.959301 2.605441 3.063729 0.000000 21 H 4.455002 4.343527 4.760750 2.600726 3.040921 22 H 4.639855 5.095585 4.366596 2.967388 2.517229 23 H 5.099072 5.179224 4.733858 7.034688 6.836338 24 H 5.611312 4.735251 5.263168 6.888187 7.374903 25 H 4.522708 4.466875 4.939197 6.727149 6.602268 26 H 2.735078 2.537880 3.595340 4.819156 4.789391 27 H 2.331575 3.461206 4.654102 4.789417 3.953857 28 H 4.305370 2.972876 2.278729 3.455651 4.653137 29 H 4.716418 4.155958 2.650491 2.370015 3.468112 30 H 5.123909 6.181300 5.908945 4.674698 3.432369 21 22 23 24 25 21 H 0.000000 22 H 1.784853 0.000000 23 H 8.912155 8.967099 0.000000 24 H 8.917780 9.248787 1.762593 0.000000 25 H 8.346985 8.727871 1.782552 1.781529 0.000000 26 H 6.222160 6.765096 3.328729 3.209219 2.180224 27 H 4.724970 5.637093 6.237803 6.301195 5.018775 28 H 5.911648 5.804866 4.347112 4.278318 4.743989 29 H 4.225284 3.455048 6.987226 7.198264 7.273570 30 H 2.346003 2.339135 10.084660 10.404331 9.542446 26 27 28 29 30 26 H 0.000000 27 H 3.110554 0.000000 28 H 3.851035 5.862514 0.000000 29 H 5.808595 6.417609 3.034264 0.000000 30 H 7.487856 5.389388 7.604419 5.687055 0.000000 Framework group C1[X(C8H15NO6)] Deg. of freedom 84 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206217 -1.428743 0.064684 2 6 0 0.737185 -0.342080 -0.484358 3 6 0 0.243025 1.027563 0.017677 4 6 0 -1.256037 1.187952 -0.279661 5 6 0 -2.066553 0.010184 0.266453 6 6 0 -3.540453 0.097622 -0.080931 7 6 0 3.187366 0.027241 0.197907 8 6 0 4.458098 -0.756105 0.489608 9 7 0 2.097147 -0.731019 -0.084518 10 8 0 0.201747 -2.654391 -0.476543 11 8 0 0.854893 2.132233 -0.611474 12 8 0 -1.723174 2.394244 0.296636 13 8 0 -1.540372 -1.192038 -0.311358 14 8 0 -4.228350 -0.918904 0.638023 15 8 0 3.208484 1.261777 0.240426 16 1 0 -0.136282 -1.442291 1.169602 17 1 0 0.657466 -0.359687 -1.579424 18 1 0 0.377582 1.072528 1.111712 19 1 0 -1.374203 1.207581 -1.376177 20 1 0 -1.970629 -0.027916 1.363212 21 1 0 -3.653846 -0.027018 -1.169371 22 1 0 -3.891010 1.102325 0.192260 23 1 0 4.853203 -0.430647 1.456218 24 1 0 5.205578 -0.503649 -0.269249 25 1 0 4.319615 -1.841004 0.505603 26 1 0 2.242755 -1.730923 -0.148549 27 1 0 -0.425724 -3.329153 -0.169135 28 1 0 1.803901 2.089960 -0.345359 29 1 0 -1.042654 3.054182 0.071962 30 1 0 -5.170080 -0.842323 0.424380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0346519 0.3657203 0.2826910 210 basis functions, 315 primitive gaussians, 210 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1135.3829472257 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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) 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) SCF Done: E(RPBE+HF-PBE) = -814.657845248 A.U. after 11 cycles Convg = 0.9247D-08 -V/T = 2.0079 S**2 = 0.0000 NROrb= 210 NOA= 59 NOB= 59 NVA= 151 NVB= 151 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= 1 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 = 116.9290 Anisotropy = 33.2448 XX= 134.1684 YX= -11.7744 ZX= 6.1516 XY= -7.1519 YY= 114.8964 ZY= 4.1671 XZ= 10.2940 YZ= 3.6048 ZZ= 101.7222 Eigenvalues: 97.4719 114.2229 139.0922 2 C Isotropic = 148.8862 Anisotropy = 11.6733 XX= 156.4126 YX= -0.8263 ZX= -0.8829 XY= 3.6185 YY= 147.2035 ZY= -0.2718 XZ= 2.2359 YZ= 2.2432 ZZ= 143.0426 Eigenvalues: 142.8113 147.1788 156.6684 3 C Isotropic = 140.7728 Anisotropy = 24.5257 XX= 143.0781 YX= 4.7107 ZX= -12.2872 XY= 6.7406 YY= 143.4160 ZY= -6.0816 XZ= -14.2187 YZ= -3.1142 ZZ= 135.8241 Eigenvalues: 125.7087 139.4863 157.1233 4 C Isotropic = 141.2135 Anisotropy = 31.8328 XX= 135.0785 YX= -1.3441 ZX= -3.0640 XY= -12.3555 YY= 154.8611 ZY= 11.3819 XZ= -9.4052 YZ= 10.7971 ZZ= 133.7009 Eigenvalues: 127.2624 133.9428 162.4354 5 C Isotropic = 134.6204 Anisotropy = 38.4729 XX= 133.1777 YX= -4.0723 ZX= -6.8452 XY= -13.2966 YY= 152.4416 ZY= 14.9512 XZ= -10.3065 YZ= 7.7123 ZZ= 118.2420 Eigenvalues: 112.9671 130.6252 160.2690 6 C Isotropic = 146.4310 Anisotropy = 49.0294 XX= 155.2583 YX= 18.7890 ZX= -10.9109 XY= 19.0458 YY= 146.0866 ZY= -17.4631 XZ= -12.2057 YZ= -14.8588 ZZ= 137.9480 Eigenvalues: 124.9552 135.2205 179.1172 7 C Isotropic = 57.5379 Anisotropy = 104.1631 XX= -6.7355 YX= 11.2411 ZX= -34.5384 XY= 1.0677 YY= 62.4617 ZY= -1.6774 XZ= -38.7440 YZ= 1.3976 ZZ= 116.8875 Eigenvalues: -17.2164 62.8502 126.9800 8 C Isotropic = 182.0026 Anisotropy = 42.1709 XX= 198.0648 YX= -16.8002 ZX= 9.8444 XY= -14.5937 YY= 183.5208 ZY= -3.0414 XZ= 8.6387 YZ= -3.7054 ZZ= 164.4222 Eigenvalues: 162.0236 173.8678 210.1165 9 N Isotropic = 160.5953 Anisotropy = 102.9796 XX= 203.4252 YX= 21.3003 ZX= 7.9006 XY= 84.3600 YY= 101.8850 ZY= 16.5957 XZ= 13.6853 YZ= 0.2520 ZZ= 176.4756 Eigenvalues: 79.2551 173.2824 229.2483 10 O Isotropic = 282.0224 Anisotropy = 51.6604 XX= 296.3988 YX= 29.7965 ZX= 14.1813 XY= 1.9772 YY= 291.5201 ZY= 10.5812 XZ= -1.7658 YZ= 32.3973 ZZ= 258.1483 Eigenvalues: 247.5817 282.0227 316.4626 11 O Isotropic = 304.6176 Anisotropy = 46.1326 XX= 328.4960 YX= 7.0468 ZX= 14.7105 XY= -2.9497 YY= 302.2354 ZY= -9.7766 XZ= 21.2227 YZ= -27.2134 ZZ= 283.1215 Eigenvalues: 267.3627 311.1175 335.3727 12 O Isotropic = 320.3010 Anisotropy = 36.2419 XX= 323.9153 YX= 33.8948 ZX= 7.9749 XY= 11.5569 YY= 315.4994 ZY= 6.8982 XZ= -17.0190 YZ= 21.4477 ZZ= 321.4884 Eigenvalues: 290.3675 326.0733 344.4622 13 O Isotropic = 272.3927 Anisotropy = 39.0676 XX= 282.0913 YX= -10.9131 ZX= 10.7069 XY= -8.8731 YY= 269.1847 ZY= 14.0241 XZ= 32.8758 YZ= 30.3638 ZZ= 265.9020 Eigenvalues: 234.2745 284.4658 298.4377 14 O Isotropic = 322.8877 Anisotropy = 104.9492 XX= 386.5397 YX= 12.2622 ZX= 9.9572 XY= -17.9497 YY= 275.5188 ZY= 6.0607 XZ= 36.6302 YZ= 2.8243 ZZ= 306.6046 Eigenvalues: 274.5165 301.2927 392.8538 15 O Isotropic = 4.3072 Anisotropy = 531.6572 XX= -80.3740 YX= -9.9012 ZX= -110.9029 XY= -30.5537 YY= -234.0468 ZY= -23.6554 XZ= -117.6523 YZ= -49.6207 ZZ= 327.3423 Eigenvalues: -241.8950 -103.9288 358.7453 16 H Isotropic = 27.7029 Anisotropy = 3.6021 XX= 26.6305 YX= -0.8461 ZX= 0.4653 XY= -1.0695 YY= 27.1471 ZY= -1.6188 XZ= -0.4327 YZ= -1.2581 ZZ= 29.3311 Eigenvalues: 25.6556 27.3488 30.1043 17 H Isotropic = 29.3413 Anisotropy = 4.9371 XX= 29.9619 YX= -0.9727 ZX= 0.3505 XY= -1.5104 YY= 25.5783 ZY= 0.9482 XZ= 0.6857 YZ= 0.6545 ZZ= 32.4837 Eigenvalues: 25.1388 30.2524 32.6327 18 H Isotropic = 28.8163 Anisotropy = 2.8128 XX= 27.8501 YX= 0.4661 ZX= -0.8404 XY= 0.5023 YY= 28.1050 ZY= -1.0883 XZ= -0.4289 YZ= 0.5563 ZZ= 30.4939 Eigenvalues: 27.4343 28.3232 30.6915 19 H Isotropic = 28.8379 Anisotropy = 3.3767 XX= 27.7759 YX= -1.5204 ZX= 0.8847 XY= 0.3562 YY= 28.0776 ZY= 0.3649 XZ= 1.4951 YZ= -0.0755 ZZ= 30.6603 Eigenvalues: 27.0135 28.4112 31.0891 20 H Isotropic = 28.5814 Anisotropy = 4.6683 XX= 29.1133 YX= -0.6327 ZX= -2.1616 XY= 0.7236 YY= 26.5862 ZY= 1.4456 XZ= -1.8192 YZ= 0.1482 ZZ= 30.0446 Eigenvalues: 26.2927 27.7578 31.6936 21 H Isotropic = 28.1510 Anisotropy = 5.3040 XX= 28.9135 YX= 1.1702 ZX= 1.1468 XY= 1.8787 YY= 24.8196 ZY= -2.8615 XZ= 1.7321 YZ= -1.0242 ZZ= 30.7200 Eigenvalues: 23.5665 29.1995 31.6870 22 H Isotropic = 27.8256 Anisotropy = 6.0190 XX= 30.4055 YX= 0.5078 ZX= -0.8613 XY= -1.3784 YY= 31.7058 ZY= 0.2117 XZ= -1.8066 YZ= -0.9309 ZZ= 21.3654 Eigenvalues: 21.1561 30.4824 31.8383 23 H Isotropic = 29.6181 Anisotropy = 9.6959 XX= 30.5348 YX= 0.4971 ZX= 5.1874 XY= -0.5680 YY= 26.6441 ZY= 0.7636 XZ= 4.5899 YZ= 1.2265 ZZ= 31.6755 Eigenvalues: 25.6707 27.1016 36.0821 24 H Isotropic = 29.5595 Anisotropy = 9.8407 XX= 34.2026 YX= 0.3267 ZX= -4.0947 XY= -0.5687 YY= 26.3629 ZY= -0.6309 XZ= -3.7343 YZ= -0.6277 ZZ= 28.1128 Eigenvalues: 25.6556 26.9029 36.1199 25 H Isotropic = 30.4026 Anisotropy = 8.1529 XX= 30.8653 YX= -2.7333 ZX= 1.3261 XY= -0.9077 YY= 35.0228 ZY= -0.5282 XZ= 1.3217 YZ= -0.9607 ZZ= 25.3197 Eigenvalues: 25.0087 30.3612 35.8379 26 H Isotropic = 26.8871 Anisotropy = 7.6923 XX= 31.7231 YX= -0.9219 ZX= 2.3154 XY= 0.8574 YY= 31.4722 ZY= 1.9169 XZ= 1.4721 YZ= 0.7176 ZZ= 17.4660 Eigenvalues: 17.0993 31.5467 32.0153 27 H Isotropic = 30.7073 Anisotropy = 18.8446 XX= 29.5658 YX= 6.3773 ZX= -3.7486 XY= 6.2638 YY= 39.6398 ZY= -2.1850 XZ= -2.0666 YZ= -2.6490 ZZ= 22.9164 Eigenvalues: 21.8242 27.0274 43.2704 28 H Isotropic = 26.2321 Anisotropy = 26.8976 XX= 42.5623 YX= -0.2555 ZX= 6.4159 XY= 0.3148 YY= 21.3636 ZY= -2.5227 XZ= 7.2338 YZ= -3.0414 ZZ= 14.7704 Eigenvalues: 12.3638 22.1686 44.1638 29 H Isotropic = 30.2516 Anisotropy = 18.7994 XX= 32.9243 YX= 5.7829 ZX= -4.9457 XY= 5.8424 YY= 38.6355 ZY= -1.1328 XZ= -3.8380 YZ= -1.5960 ZZ= 19.1950 Eigenvalues: 17.9047 30.0656 42.7845 30 H Isotropic = 33.0078 Anisotropy = 21.6691 XX= 47.0757 YX= 1.9551 ZX= 2.2411 XY= 2.4192 YY= 26.2200 ZY= -2.5017 XZ= 1.9348 YZ= -2.9341 ZZ= 25.7278 Eigenvalues: 22.8688 28.7008 47.4539 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13525 -19.13366 -19.10144 -19.09874 -19.09734 Alpha occ. eigenvalues -- -19.08875 -14.36168 -10.29750 -10.28994 -10.23055 Alpha occ. eigenvalues -- -10.22886 -10.22630 -10.22319 -10.21687 -10.19262 Alpha occ. eigenvalues -- -1.12029 -1.09115 -1.06033 -1.04960 -1.03571 Alpha occ. eigenvalues -- -1.02389 -0.96584 -0.82035 -0.80380 -0.76703 Alpha occ. eigenvalues -- -0.71552 -0.65904 -0.64503 -0.60846 -0.59563 Alpha occ. eigenvalues -- -0.56912 -0.54134 -0.53746 -0.53292 -0.51569 Alpha occ. eigenvalues -- -0.50375 -0.48227 -0.47635 -0.46605 -0.44837 Alpha occ. eigenvalues -- -0.44154 -0.43107 -0.42056 -0.41404 -0.41100 Alpha occ. eigenvalues -- -0.40626 -0.38155 -0.36603 -0.34728 -0.34354 Alpha occ. eigenvalues -- -0.33145 -0.31894 -0.30463 -0.28202 -0.27368 Alpha occ. eigenvalues -- -0.26882 -0.26074 -0.25716 -0.25399 Alpha virt. eigenvalues -- 0.02656 0.09878 0.10163 0.11809 0.12343 Alpha virt. eigenvalues -- 0.13991 0.14867 0.15704 0.17336 0.18071 Alpha virt. eigenvalues -- 0.18564 0.19401 0.19739 0.20158 0.20403 Alpha virt. eigenvalues -- 0.21071 0.22632 0.22855 0.24305 0.24784 Alpha virt. eigenvalues -- 0.25196 0.26118 0.27081 0.30358 0.30858 Alpha virt. eigenvalues -- 0.32332 0.34036 0.35565 0.36147 0.40893 Alpha virt. eigenvalues -- 0.48490 0.67495 0.68645 0.69270 0.70513 Alpha virt. eigenvalues -- 0.71590 0.73381 0.74391 0.74591 0.74959 Alpha virt. eigenvalues -- 0.77471 0.79013 0.80468 0.80537 0.82321 Alpha virt. eigenvalues -- 0.84578 0.85297 0.86795 0.88028 0.88895 Alpha virt. eigenvalues -- 0.90465 0.94456 0.95461 0.97231 0.99432 Alpha virt. eigenvalues -- 1.01424 1.02403 1.04179 1.04959 1.05578 Alpha virt. eigenvalues -- 1.06214 1.06993 1.09334 1.11906 1.12488 Alpha virt. eigenvalues -- 1.13497 1.14870 1.15750 1.20335 1.31360 Alpha virt. eigenvalues -- 1.34317 1.37660 1.42091 1.50965 1.55035 Alpha virt. eigenvalues -- 1.56562 1.57603 1.58106 1.60677 1.61738 Alpha virt. eigenvalues -- 1.62555 1.63663 1.65734 1.66091 1.68730 Alpha virt. eigenvalues -- 1.69618 1.71655 1.73290 1.78301 1.78695 Alpha virt. eigenvalues -- 1.81398 1.84727 1.87477 1.90693 1.94056 Alpha virt. eigenvalues -- 1.98082 1.99117 2.00440 2.02787 2.02964 Alpha virt. eigenvalues -- 2.03880 2.09585 2.10567 2.10778 2.13896 Alpha virt. eigenvalues -- 2.15136 2.16061 2.17065 2.19306 2.21142 Alpha virt. eigenvalues -- 2.22261 2.24800 2.26354 2.27114 2.30362 Alpha virt. eigenvalues -- 2.32341 2.33478 2.34110 2.39337 2.42452 Alpha virt. eigenvalues -- 2.44542 2.49565 2.50095 2.51371 2.52858 Alpha virt. eigenvalues -- 2.56629 2.59517 2.60756 2.62487 2.63484 Alpha virt. eigenvalues -- 2.64222 2.64728 2.66597 2.68385 2.69363 Alpha virt. eigenvalues -- 2.71150 2.77559 2.80729 2.80925 2.83886 Alpha virt. eigenvalues -- 2.87087 2.89304 2.98980 2.99429 3.01435 Alpha virt. eigenvalues -- 3.24750 3.33969 3.37238 3.43227 3.46608 Alpha virt. eigenvalues -- 3.59033 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.397333 2 C -0.043500 3 C 0.056270 4 C 0.096100 5 C 0.016358 6 C -0.003206 7 C 0.642375 8 C -0.462969 9 N -0.652551 10 O -0.499673 11 O -0.521906 12 O -0.492874 13 O -0.526676 14 O -0.484733 15 O -0.546535 16 H 0.134014 17 H 0.216563 18 H 0.153863 19 H 0.161040 20 H 0.177495 21 H 0.139862 22 H 0.156991 23 H 0.198806 24 H 0.199097 25 H 0.143022 26 H 0.263602 27 H 0.277337 28 H 0.278833 29 H 0.271059 30 H 0.254604 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.531347 2 C 0.173063 3 C 0.210133 4 C 0.257141 5 C 0.193854 6 C 0.293646 7 C 0.642375 8 C 0.077956 9 N -0.388949 10 O -0.222336 11 O -0.243074 12 O -0.221816 13 O -0.526676 14 O -0.230129 15 O -0.546535 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3793.4095 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5065 Y= -3.2317 Z= 0.4469 Tot= 3.3016 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H15N1O6\MILO\27-Sep-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\N_acetyl_D_glucosami ne_166661\\0,1\C,0,-1.1839032718,-0.6339352654,-0.5333989376\C,0,0.339 5201735,-0.508144953,-0.7222029339\C,0,0.8995989856,0.3590174249,0.420 8172216\C,0,0.0986786358,1.6657614985,0.5315744948\C,0,-1.4031096638,1 .3961548715,0.650981002\C,0,-2.2295822012,2.6676747743,0.6807074533\C, 0,2.0635893848,-2.3949874538,-0.4526014799\C,0,2.2650074689,-3.8625448 867,-0.7978310545\N,0,0.8616683421,-1.8789544368,-0.81646493\O,0,-1.68 76354402,-1.3450368866,-1.6298307014\O,0,2.2363417707,0.7707942544,0.2 36243283\O,0,0.5420702409,2.3945280021,1.6619630816\O,0,-1.8045736226, 0.6271580895,-0.4907466771\O,0,-3.571663908,2.3189825343,0.9979697241\ O,0,2.9624679089,-1.7754495646,0.1257801219\H,0,-1.3867833573,-1.17179 28283,0.4128923718\H,0,0.5112974973,0.0160780253,-1.6716855341\H,0,0.7 837623633,-0.1902539141,1.3705134903\H,0,0.2725708493,2.238348379,-0.3 950330493\H,0,-1.6049959778,0.8298990745,1.5740902921\H,0,-2.158812912 ,3.1569200157,-0.3035302935\H,0,-1.7903706319,3.3363609608,1.433636851 3\H,0,2.5504633905,-4.3979710121,0.1122242841\H,0,3.1012618387,-3.9443 553335,-1.4994790987\H,0,1.3850368332,-4.342734305,-1.2354485889\H,0,0 .2465468734,-2.486508454,-1.3433558265\H,0,-2.6536360751,-1.3782201268 ,-1.5335691938\H,0,2.7694717307,-0.0589094321,0.2604170306\H,0,1.51417 74514,2.3452750412,1.6208911289\H,0,-4.0865209375,3.1387574715,1.03338 53947\\Version=IA64L-G03RevC.02\State=1-A\HF=-814.6578452\RMSD=9.247e- 09\Dipole=-0.8285527,-0.8945158,-0.4478429\PG=C01 [X(C8H15N1O6)]\\@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 52.5 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 06:00:20 2006.