Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31035.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 31036. 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 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------------------------------------------- methyl_N_acetyl_alpha_D_glucosaminide_673727 -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.0007 -0.884 0.0063 C 1.446 -0.3156 -0.1827 C -1.1037 0.1959 -0.2261 O -0.7686 1.4707 0.3631 C 1.6335 1.1132 0.4015 C 0.4846 2.072 -0.0211 N -0.11 -1.5159 1.2537 C 0.2182 -2.7305 1.5955 O -0.0162 -3.0158 2.7607 O 1.8203 -0.3398 -1.5586 O 1.6741 1.0261 1.8277 O -2.3813 -0.249 0.272 C 0.5206 2.5567 -1.4973 O -0.6031 3.3776 -1.7943 C 0.8203 -3.7726 0.7803 C -3.5268 0.5763 0.0013 H -0.1955 -1.6318 -0.7689 H 2.1838 -0.971 0.2905 H -1.216 0.3295 -1.3073 H 2.6005 1.5214 0.0944 H 0.5698 2.9802 0.5832 H -0.455 -0.9825 1.9419 H 1.7704 -1.2828 -1.8222 H 1.8361 1.9401 2.1449 H 1.432 3.1246 -1.6948 H 0.4934 1.7247 -2.2 H -0.5513 3.5342 -2.7615 H 1.7459 -4.1234 1.2402 H 0.1338 -4.6168 0.6945 H 1.0753 -3.4563 -0.2307 H -4.4115 0.0668 0.3828 H -3.6657 0.7335 -1.0703 H -3.4547 1.5441 0.5015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5645 estimate D2E/DX2 ! ! R2 R(1,3) 1.562 estimate D2E/DX2 ! ! R3 R(1,7) 1.4027 estimate D2E/DX2 ! ! R4 R(1,17) 1.0948 estimate D2E/DX2 ! ! R5 R(2,5) 1.555 estimate D2E/DX2 ! ! R6 R(2,10) 1.4261 estimate D2E/DX2 ! ! R7 R(2,18) 1.0944 estimate D2E/DX2 ! ! R8 R(3,4) 1.4438 estimate D2E/DX2 ! ! R9 R(3,12) 1.4416 estimate D2E/DX2 ! ! R10 R(3,19) 1.0952 estimate D2E/DX2 ! ! R11 R(4,6) 1.4421 estimate D2E/DX2 ! ! R12 R(5,6) 1.5549 estimate D2E/DX2 ! ! R13 R(5,11) 1.4294 estimate D2E/DX2 ! ! R14 R(5,20) 1.0936 estimate D2E/DX2 ! ! R15 R(6,13) 1.5542 estimate D2E/DX2 ! ! R16 R(6,21) 1.0942 estimate D2E/DX2 ! ! R17 R(7,8) 1.3038 estimate D2E/DX2 ! ! R18 R(7,22) 0.9366 estimate D2E/DX2 ! ! R19 R(8,9) 1.2223 estimate D2E/DX2 ! ! R20 R(8,15) 1.4536 estimate D2E/DX2 ! ! R21 R(10,23) 0.9804 estimate D2E/DX2 ! ! R22 R(11,24) 0.9809 estimate D2E/DX2 ! ! R23 R(12,16) 1.4376 estimate D2E/DX2 ! ! R24 R(13,14) 1.423 estimate D2E/DX2 ! ! R25 R(13,25) 1.0919 estimate D2E/DX2 ! ! R26 R(13,26) 1.0894 estimate D2E/DX2 ! ! R27 R(14,27) 0.9812 estimate D2E/DX2 ! ! R28 R(15,28) 1.0915 estimate D2E/DX2 ! ! R29 R(15,29) 1.0915 estimate D2E/DX2 ! ! R30 R(15,30) 1.0896 estimate D2E/DX2 ! ! R31 R(16,31) 1.0899 estimate D2E/DX2 ! ! R32 R(16,32) 1.0919 estimate D2E/DX2 ! ! R33 R(16,33) 1.0918 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.5826 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.1209 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.1576 estimate D2E/DX2 ! ! A4 A(3,1,7) 112.8274 estimate D2E/DX2 ! ! A5 A(3,1,17) 103.8962 estimate D2E/DX2 ! ! A6 A(7,1,17) 107.9283 estimate D2E/DX2 ! ! A7 A(1,2,5) 113.5681 estimate D2E/DX2 ! ! A8 A(1,2,10) 110.6617 estimate D2E/DX2 ! ! A9 A(1,2,18) 110.669 estimate D2E/DX2 ! ! A10 A(5,2,10) 110.2683 estimate D2E/DX2 ! ! A11 A(5,2,18) 107.85 estimate D2E/DX2 ! ! A12 A(10,2,18) 103.2998 estimate D2E/DX2 ! ! A13 A(1,3,4) 112.6816 estimate D2E/DX2 ! ! A14 A(1,3,12) 111.2123 estimate D2E/DX2 ! ! A15 A(1,3,19) 107.6809 estimate D2E/DX2 ! ! A16 A(4,3,12) 109.7047 estimate D2E/DX2 ! ! A17 A(4,3,19) 108.6003 estimate D2E/DX2 ! ! A18 A(12,3,19) 106.7305 estimate D2E/DX2 ! ! A19 A(3,4,6) 117.4596 estimate D2E/DX2 ! ! A20 A(2,5,6) 112.0479 estimate D2E/DX2 ! ! A21 A(2,5,11) 108.8012 estimate D2E/DX2 ! ! A22 A(2,5,20) 110.1261 estimate D2E/DX2 ! ! A23 A(6,5,11) 109.2518 estimate D2E/DX2 ! ! A24 A(6,5,20) 110.2945 estimate D2E/DX2 ! ! A25 A(11,5,20) 106.1291 estimate D2E/DX2 ! ! A26 A(4,6,5) 108.2143 estimate D2E/DX2 ! ! A27 A(4,6,13) 113.7796 estimate D2E/DX2 ! ! A28 A(4,6,21) 105.4628 estimate D2E/DX2 ! ! A29 A(5,6,13) 115.6795 estimate D2E/DX2 ! ! A30 A(5,6,21) 107.7082 estimate D2E/DX2 ! ! A31 A(13,6,21) 105.3023 estimate D2E/DX2 ! ! A32 A(1,7,8) 129.2684 estimate D2E/DX2 ! ! A33 A(1,7,22) 115.2116 estimate D2E/DX2 ! ! A34 A(8,7,22) 115.5098 estimate D2E/DX2 ! ! A35 A(7,8,9) 114.7772 estimate D2E/DX2 ! ! A36 A(7,8,15) 128.6905 estimate D2E/DX2 ! ! A37 A(9,8,15) 116.5323 estimate D2E/DX2 ! ! A38 A(2,10,23) 105.2102 estimate D2E/DX2 ! ! A39 A(5,11,24) 105.6967 estimate D2E/DX2 ! ! A40 A(3,12,16) 117.6416 estimate D2E/DX2 ! ! A41 A(6,13,14) 111.0928 estimate D2E/DX2 ! ! A42 A(6,13,25) 110.6928 estimate D2E/DX2 ! ! A43 A(6,13,26) 111.9577 estimate D2E/DX2 ! ! A44 A(14,13,25) 108.7455 estimate D2E/DX2 ! ! A45 A(14,13,26) 106.6334 estimate D2E/DX2 ! ! A46 A(25,13,26) 107.5416 estimate D2E/DX2 ! ! A47 A(13,14,27) 104.8409 estimate D2E/DX2 ! ! A48 A(8,15,28) 110.2044 estimate D2E/DX2 ! ! A49 A(8,15,29) 109.7578 estimate D2E/DX2 ! ! A50 A(8,15,30) 114.1535 estimate D2E/DX2 ! ! A51 A(28,15,29) 108.537 estimate D2E/DX2 ! ! A52 A(28,15,30) 106.6068 estimate D2E/DX2 ! ! A53 A(29,15,30) 107.3848 estimate D2E/DX2 ! ! A54 A(12,16,31) 108.2119 estimate D2E/DX2 ! ! A55 A(12,16,32) 111.6422 estimate D2E/DX2 ! ! A56 A(12,16,33) 111.7158 estimate D2E/DX2 ! ! A57 A(31,16,32) 107.9124 estimate D2E/DX2 ! ! A58 A(31,16,33) 107.9163 estimate D2E/DX2 ! ! A59 A(32,16,33) 109.2927 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 40.0697 estimate D2E/DX2 ! ! D2 D(3,1,2,10) -84.5708 estimate D2E/DX2 ! ! D3 D(3,1,2,18) 161.5358 estimate D2E/DX2 ! ! D4 D(7,1,2,5) -86.7898 estimate D2E/DX2 ! ! D5 D(7,1,2,10) 148.5697 estimate D2E/DX2 ! ! D6 D(7,1,2,18) 34.6763 estimate D2E/DX2 ! ! D7 D(17,1,2,5) 154.8944 estimate D2E/DX2 ! ! D8 D(17,1,2,10) 30.2538 estimate D2E/DX2 ! ! D9 D(17,1,2,18) -83.6396 estimate D2E/DX2 ! ! D10 D(2,1,3,4) -41.9121 estimate D2E/DX2 ! ! D11 D(2,1,3,12) -165.5678 estimate D2E/DX2 ! ! D12 D(2,1,3,19) 77.828 estimate D2E/DX2 ! ! D13 D(7,1,3,4) 83.4888 estimate D2E/DX2 ! ! D14 D(7,1,3,12) -40.167 estimate D2E/DX2 ! ! D15 D(7,1,3,19) -156.7712 estimate D2E/DX2 ! ! D16 D(17,1,3,4) -159.8834 estimate D2E/DX2 ! ! D17 D(17,1,3,12) 76.4608 estimate D2E/DX2 ! ! D18 D(17,1,3,19) -40.1434 estimate D2E/DX2 ! ! D19 D(2,1,7,8) -83.6694 estimate D2E/DX2 ! ! D20 D(2,1,7,22) 95.1069 estimate D2E/DX2 ! ! D21 D(3,1,7,8) 149.6081 estimate D2E/DX2 ! ! D22 D(3,1,7,22) -31.6155 estimate D2E/DX2 ! ! D23 D(17,1,7,8) 35.3999 estimate D2E/DX2 ! ! D24 D(17,1,7,22) -145.8238 estimate D2E/DX2 ! ! D25 D(1,2,5,6) -47.3299 estimate D2E/DX2 ! ! D26 D(1,2,5,11) 73.5786 estimate D2E/DX2 ! ! D27 D(1,2,5,20) -170.4891 estimate D2E/DX2 ! ! D28 D(10,2,5,6) 77.5223 estimate D2E/DX2 ! ! D29 D(10,2,5,11) -161.5691 estimate D2E/DX2 ! ! D30 D(10,2,5,20) -45.6369 estimate D2E/DX2 ! ! D31 D(18,2,5,6) -170.3575 estimate D2E/DX2 ! ! D32 D(18,2,5,11) -49.4489 estimate D2E/DX2 ! ! D33 D(18,2,5,20) 66.4834 estimate D2E/DX2 ! ! D34 D(1,2,10,23) -59.6253 estimate D2E/DX2 ! ! D35 D(5,2,10,23) 173.8771 estimate D2E/DX2 ! ! D36 D(18,2,10,23) 58.8493 estimate D2E/DX2 ! ! D37 D(1,3,4,6) 55.4487 estimate D2E/DX2 ! ! D38 D(12,3,4,6) 179.936 estimate D2E/DX2 ! ! D39 D(19,3,4,6) -63.7583 estimate D2E/DX2 ! ! D40 D(1,3,12,16) -173.4454 estimate D2E/DX2 ! ! D41 D(4,3,12,16) 61.2189 estimate D2E/DX2 ! ! D42 D(19,3,12,16) -56.2609 estimate D2E/DX2 ! ! D43 D(3,4,6,5) -61.1911 estimate D2E/DX2 ! ! D44 D(3,4,6,13) 68.8629 estimate D2E/DX2 ! ! D45 D(3,4,6,21) -176.2321 estimate D2E/DX2 ! ! D46 D(2,5,6,4) 54.9871 estimate D2E/DX2 ! ! D47 D(2,5,6,13) -74.0062 estimate D2E/DX2 ! ! D48 D(2,5,6,21) 168.5468 estimate D2E/DX2 ! ! D49 D(11,5,6,4) -65.6605 estimate D2E/DX2 ! ! D50 D(11,5,6,13) 165.3461 estimate D2E/DX2 ! ! D51 D(11,5,6,21) 47.8992 estimate D2E/DX2 ! ! D52 D(20,5,6,4) 178.0512 estimate D2E/DX2 ! ! D53 D(20,5,6,13) 49.0579 estimate D2E/DX2 ! ! D54 D(20,5,6,21) -68.3891 estimate D2E/DX2 ! ! D55 D(2,5,11,24) 177.3451 estimate D2E/DX2 ! ! D56 D(6,5,11,24) -60.044 estimate D2E/DX2 ! ! D57 D(20,5,11,24) 58.8665 estimate D2E/DX2 ! ! D58 D(4,6,13,14) 51.1808 estimate D2E/DX2 ! ! D59 D(4,6,13,25) 172.1043 estimate D2E/DX2 ! ! D60 D(4,6,13,26) -67.9177 estimate D2E/DX2 ! ! D61 D(5,6,13,14) 177.3994 estimate D2E/DX2 ! ! D62 D(5,6,13,25) -61.6771 estimate D2E/DX2 ! ! D63 D(5,6,13,26) 58.301 estimate D2E/DX2 ! ! D64 D(21,6,13,14) -63.8191 estimate D2E/DX2 ! ! D65 D(21,6,13,25) 57.1043 estimate D2E/DX2 ! ! D66 D(21,6,13,26) 177.0824 estimate D2E/DX2 ! ! D67 D(1,7,8,9) -178.7678 estimate D2E/DX2 ! ! D68 D(1,7,8,15) 1.3361 estimate D2E/DX2 ! ! D69 D(22,7,8,9) 2.4589 estimate D2E/DX2 ! ! D70 D(22,7,8,15) -177.4372 estimate D2E/DX2 ! ! D71 D(7,8,15,28) 123.7981 estimate D2E/DX2 ! ! D72 D(7,8,15,29) -116.7205 estimate D2E/DX2 ! ! D73 D(7,8,15,30) 3.8778 estimate D2E/DX2 ! ! D74 D(9,8,15,28) -56.0964 estimate D2E/DX2 ! ! D75 D(9,8,15,29) 63.385 estimate D2E/DX2 ! ! D76 D(9,8,15,30) -176.0167 estimate D2E/DX2 ! ! D77 D(3,12,16,31) 176.1575 estimate D2E/DX2 ! ! D78 D(3,12,16,32) 57.5449 estimate D2E/DX2 ! ! D79 D(3,12,16,33) -65.1817 estimate D2E/DX2 ! ! D80 D(6,13,14,27) -172.9962 estimate D2E/DX2 ! ! D81 D(25,13,14,27) 64.941 estimate D2E/DX2 ! ! D82 D(26,13,14,27) -50.7531 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 184 maximum allowed number of steps= 198. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564510 0.000000 3 C 1.562016 2.600863 0.000000 4 O 2.502747 2.897105 1.443802 0.000000 5 C 2.609794 1.554965 2.954249 2.428861 0.000000 6 C 2.995471 2.578961 2.466672 1.442110 1.554947 7 N 1.402697 2.434153 2.471337 3.185389 3.267752 8 C 2.445900 3.240560 3.691810 4.488058 4.266467 9 O 3.483041 4.253553 4.518700 5.142302 5.033485 10 O 2.460896 1.426109 3.257654 3.697735 2.447058 11 O 3.125100 2.427735 3.552956 2.882621 1.429434 12 O 2.479465 3.854791 1.441631 2.359336 4.241577 13 C 3.790716 3.291602 3.134913 2.510482 2.632049 14 O 4.665616 4.520596 3.582327 2.884100 3.866707 15 C 3.100779 3.642762 4.523672 5.494620 4.967477 16 C 3.817821 5.055500 2.463296 2.922074 5.203568 17 H 1.094822 2.184155 2.111859 3.351921 3.500015 18 H 2.203239 1.094448 3.526498 3.831949 2.158481 19 H 2.162981 2.960933 1.095196 2.071893 3.413771 20 H 3.542975 2.187287 3.947248 3.380178 1.093630 21 H 3.948257 3.495229 3.347819 2.029372 2.156423 22 H 1.990958 2.927880 2.551404 2.934134 3.335659 23 H 2.575712 1.930977 3.604794 4.336337 3.271758 24 H 3.989717 3.264672 4.160084 3.190550 1.940169 25 H 4.583801 3.757874 4.142962 3.437001 2.912182 26 H 3.451931 3.023205 2.963822 2.868212 2.905437 27 H 5.242701 5.045828 4.228197 3.750783 4.543034 28 H 3.880972 4.076018 5.378346 6.195641 5.304529 29 H 3.798043 4.581667 5.053810 6.162938 5.930249 30 H 2.797796 3.162866 4.252838 5.294138 4.646676 31 H 4.529159 5.897146 3.365853 3.904106 6.134927 32 H 4.149441 5.293196 2.750551 3.315311 5.512884 33 H 4.252138 5.286159 2.806109 2.690664 5.107392 6 7 8 9 10 6 C 0.000000 7 N 3.853789 0.000000 8 C 5.074285 1.303762 0.000000 9 O 5.820217 2.128273 1.222305 0.000000 10 O 3.156704 3.608088 4.269721 5.402783 0.000000 11 O 2.434518 3.158204 4.035543 4.479348 3.654324 12 O 3.699504 2.779851 3.829738 4.409366 4.583970 13 C 1.554155 4.954970 6.132809 7.033596 3.175325 14 O 2.455997 5.786173 7.033787 7.871978 4.443814 15 C 5.908831 2.486415 1.453633 2.279136 4.272537 16 C 4.281232 4.197658 5.244180 5.730775 5.644821 17 H 3.839255 2.027721 2.639825 3.795482 2.521178 18 H 3.499175 2.546800 2.943204 3.888842 1.987389 19 H 2.753662 3.344766 4.454972 5.401775 3.119332 20 H 2.189414 4.232727 5.099736 5.877283 2.608675 21 H 1.094196 4.596370 5.810376 6.406006 4.144087 22 H 3.750492 0.936568 1.904913 2.235461 4.224163 23 H 4.018946 3.612672 4.023162 5.215189 0.980420 24 H 2.556464 4.065154 4.973323 5.326459 4.349035 25 H 2.192443 5.710136 6.825070 7.723553 3.488753 26 H 2.206422 4.774267 5.859212 6.880449 2.536576 27 H 3.274280 6.466845 7.669553 8.583911 4.698865 28 H 6.447072 3.200563 2.097683 2.577537 4.706851 29 H 6.736111 3.160336 2.092141 2.618183 5.119909 30 H 5.563718 2.715425 2.143925 3.214636 3.468561 31 H 5.306200 4.665438 5.543433 5.871584 6.539854 32 H 4.485242 4.806639 5.847261 6.484802 5.611293 33 H 4.008725 4.595261 5.741013 6.141657 5.968142 11 12 13 14 15 11 O 0.000000 12 O 4.526848 0.000000 13 C 3.837828 4.407198 0.000000 14 O 4.882016 4.536939 1.422950 0.000000 15 C 4.985333 4.787940 6.733299 7.731752 0.000000 16 C 5.530589 1.437557 4.748603 4.429389 6.198149 17 H 4.159587 2.788069 4.311252 5.129490 2.831059 18 H 2.571223 4.621879 4.290353 5.569877 3.154045 19 H 4.320435 2.046161 2.830601 3.147019 5.033072 20 H 2.026788 5.290008 2.816263 4.156407 5.627256 21 H 2.566469 4.385609 2.123736 2.680695 6.760319 22 H 2.929263 2.652776 5.030490 5.743831 3.280299 23 H 4.319961 4.763510 4.050842 5.230068 3.724889 24 H 0.980946 5.107482 3.921270 4.851124 5.960614 25 H 4.107350 5.458089 1.091864 2.053178 7.353344 26 H 4.254934 4.274363 1.089381 2.024595 6.261738 27 H 5.683637 5.183013 1.924234 0.981164 8.234984 28 H 5.183403 5.743010 7.322500 8.425615 1.091469 29 H 5.958103 5.057856 7.510839 8.405211 1.091475 30 H 4.968650 4.742105 6.169938 7.208610 1.089583 31 H 6.327916 2.057600 5.836094 5.495914 6.501594 32 H 6.082556 2.101609 4.586011 4.110348 6.622224 33 H 5.322755 2.102395 4.563285 4.094392 6.827932 16 17 18 19 20 16 C 0.000000 17 H 4.070193 0.000000 18 H 5.923574 2.687016 0.000000 19 H 2.667047 2.275520 3.975287 0.000000 20 H 6.200459 4.301810 2.534591 4.236869 0.000000 21 H 4.785340 4.866662 4.278160 3.713392 2.547698 22 H 3.953700 2.799530 3.112960 3.585773 4.361061 23 H 5.902689 2.257433 2.175229 3.432669 3.496564 24 H 5.934279 5.037469 3.469034 4.881294 2.228041 25 H 5.827545 5.111691 4.613086 3.869709 2.671494 26 H 4.725098 3.713317 4.040649 2.380240 3.121774 27 H 5.023528 5.548388 6.090345 3.581428 4.705462 28 H 7.171012 3.743473 3.321342 5.923759 5.822969 29 H 6.391307 3.340689 4.202092 5.504094 6.642456 30 H 6.123317 2.287661 2.770765 4.554273 5.216265 31 H 1.089875 4.688956 6.677090 3.624454 7.167090 32 H 1.091939 4.210436 6.242896 2.494076 6.422038 33 H 1.091804 4.724684 6.177615 3.123906 6.068912 21 22 23 24 25 21 H 0.000000 22 H 4.312687 0.000000 23 H 5.039897 4.383039 0.000000 24 H 2.263676 3.719131 5.111681 0.000000 25 H 2.439984 5.801261 4.422208 4.038519 0.000000 26 H 3.054230 5.038227 3.289152 4.552735 1.759522 27 H 3.570826 6.521643 5.429186 5.684505 2.288908 28 H 7.230214 3.898922 4.177069 6.131285 7.825999 29 H 7.610315 3.887265 4.486401 6.927801 8.205081 30 H 6.507419 3.630660 2.782110 5.945034 6.751227 31 H 5.774202 4.380150 6.700696 6.756238 6.914698 32 H 5.071606 4.725103 5.846538 6.485615 5.665148 33 H 4.273834 4.178117 6.379076 5.554291 5.585835 26 27 28 29 30 26 H 0.000000 27 H 2.163555 0.000000 28 H 6.899566 8.940334 0.000000 29 H 6.980119 8.879870 1.772032 0.000000 30 H 5.573106 7.610379 1.748792 1.757606 0.000000 31 H 5.785977 6.067176 7.497098 6.533989 6.549320 32 H 4.422308 4.517031 7.629764 6.795324 6.382510 33 H 4.787297 4.799729 7.727385 7.132410 6.786827 31 32 33 31 H 0.000000 32 H 1.764145 0.000000 33 H 1.764078 1.781053 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719172 0.059956 -0.556100 2 6 0 -0.289853 -1.439351 -0.431777 3 6 0 0.473205 1.045322 -0.338880 4 8 0 1.330810 0.649393 0.753053 5 6 0 0.724734 -1.702357 0.716856 6 6 0 1.894064 -0.677435 0.708851 7 7 0 -1.804248 0.323170 0.292951 8 6 0 -3.077312 0.128941 0.089533 9 8 0 -3.802258 0.478633 1.009424 10 8 0 0.230873 -1.918014 -1.670127 11 8 0 0.036263 -1.622168 1.966999 12 8 0 0.004820 2.391935 -0.125451 13 6 0 2.952413 -0.871911 -0.412519 14 8 0 3.941694 0.149816 -0.365760 15 6 0 -3.734669 -0.443842 -1.073587 16 6 0 0.989322 3.437016 -0.053832 17 1 0 -1.039854 0.257803 -1.584036 18 1 0 -1.162127 -2.078125 -0.261712 19 1 0 1.064955 1.059671 -1.260336 20 1 0 1.113763 -2.722208 0.649132 21 1 0 2.443840 -0.792404 1.647890 22 1 0 -1.578725 0.674379 1.131373 23 1 0 -0.498804 -1.808109 -2.315663 24 1 0 0.704589 -1.836658 2.652265 25 1 0 3.444589 -1.841618 -0.314552 26 1 0 2.506399 -0.828904 -1.405481 27 1 0 4.487345 0.008244 -1.168819 28 1 0 -4.348637 -1.296419 -0.777852 29 1 0 -4.379911 0.303865 -1.538253 30 1 0 -3.049661 -0.804445 -1.840348 31 1 0 0.468486 4.389755 0.040217 32 1 0 1.601172 3.476510 -0.957387 33 1 0 1.638318 3.321674 0.816534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7121511 0.3826816 0.3112436 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1281.1413944418 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.189648450 A.U. after 15 cycles Convg = 0.5887D-08 -V/T = 2.0085 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16717 -19.15997 -19.15893 -19.15735 -19.14881 Alpha occ. eigenvalues -- -19.07083 -14.33797 -10.29956 -10.26223 -10.25689 Alpha occ. eigenvalues -- -10.25633 -10.25456 -10.23958 -10.23837 -10.22742 Alpha occ. eigenvalues -- -10.18746 -1.06080 -1.04150 -1.02951 -1.02534 Alpha occ. eigenvalues -- -1.02109 -0.99922 -0.92862 -0.78114 -0.77454 Alpha occ. eigenvalues -- -0.74750 -0.71283 -0.68591 -0.64423 -0.62812 Alpha occ. eigenvalues -- -0.60560 -0.57040 -0.54010 -0.53326 -0.51653 Alpha occ. eigenvalues -- -0.50147 -0.50089 -0.49267 -0.47279 -0.46921 Alpha occ. eigenvalues -- -0.45559 -0.44978 -0.44592 -0.43594 -0.42540 Alpha occ. eigenvalues -- -0.41561 -0.40868 -0.40376 -0.39442 -0.37296 Alpha occ. eigenvalues -- -0.36359 -0.36169 -0.35450 -0.33458 -0.32393 Alpha occ. eigenvalues -- -0.31524 -0.29397 -0.28360 -0.27322 -0.26863 Alpha occ. eigenvalues -- -0.26132 -0.22744 -0.21922 Alpha virt. eigenvalues -- 0.02920 0.03726 0.05243 0.05746 0.08132 Alpha virt. eigenvalues -- 0.10595 0.10972 0.11198 0.12118 0.12760 Alpha virt. eigenvalues -- 0.14330 0.14684 0.15831 0.16477 0.17117 Alpha virt. eigenvalues -- 0.17452 0.17781 0.18585 0.19036 0.19283 Alpha virt. eigenvalues -- 0.19843 0.21277 0.21855 0.22577 0.23224 Alpha virt. eigenvalues -- 0.23872 0.25461 0.25873 0.28283 0.29261 Alpha virt. eigenvalues -- 0.30144 0.32941 0.34563 0.41314 0.49610 Alpha virt. eigenvalues -- 0.50071 0.51478 0.51910 0.53340 0.54275 Alpha virt. eigenvalues -- 0.55772 0.56731 0.57501 0.59136 0.59527 Alpha virt. eigenvalues -- 0.60974 0.61404 0.62105 0.63215 0.64411 Alpha virt. eigenvalues -- 0.65975 0.66644 0.67361 0.68701 0.72004 Alpha virt. eigenvalues -- 0.73448 0.74099 0.75438 0.77220 0.78113 Alpha virt. eigenvalues -- 0.78596 0.80513 0.81796 0.82658 0.83640 Alpha virt. eigenvalues -- 0.84166 0.85265 0.85452 0.86299 0.86804 Alpha virt. eigenvalues -- 0.88746 0.89096 0.89985 0.90481 0.91572 Alpha virt. eigenvalues -- 0.92927 0.93949 0.94725 0.95658 0.96071 Alpha virt. eigenvalues -- 0.96858 0.97288 0.98476 0.99904 1.01464 Alpha virt. eigenvalues -- 1.02754 1.03596 1.05394 1.06536 1.07675 Alpha virt. eigenvalues -- 1.08105 1.11967 1.13211 1.14462 1.16602 Alpha virt. eigenvalues -- 1.18562 1.19280 1.21225 1.22983 1.23950 Alpha virt. eigenvalues -- 1.26672 1.27048 1.34041 1.34967 1.36718 Alpha virt. eigenvalues -- 1.38818 1.41222 1.42303 1.44201 1.45877 Alpha virt. eigenvalues -- 1.48240 1.49381 1.51066 1.52845 1.54473 Alpha virt. eigenvalues -- 1.56638 1.60609 1.62736 1.65367 1.66529 Alpha virt. eigenvalues -- 1.66795 1.69916 1.70437 1.72715 1.73435 Alpha virt. eigenvalues -- 1.74261 1.75327 1.78776 1.81653 1.82288 Alpha virt. eigenvalues -- 1.83043 1.84024 1.86171 1.86849 1.87948 Alpha virt. eigenvalues -- 1.88905 1.90815 1.93172 1.93976 1.96208 Alpha virt. eigenvalues -- 1.98501 1.99536 2.00508 2.02661 2.04726 Alpha virt. eigenvalues -- 2.04910 2.06849 2.07398 2.09458 2.11358 Alpha virt. eigenvalues -- 2.12612 2.13558 2.14380 2.16234 2.19096 Alpha virt. eigenvalues -- 2.20782 2.21507 2.22190 2.23986 2.25539 Alpha virt. eigenvalues -- 2.25980 2.29666 2.31735 2.34802 2.36536 Alpha virt. eigenvalues -- 2.39392 2.40582 2.42267 2.43384 2.45019 Alpha virt. eigenvalues -- 2.46231 2.47369 2.51195 2.53029 2.55067 Alpha virt. eigenvalues -- 2.58506 2.62703 2.66091 2.66777 2.68286 Alpha virt. eigenvalues -- 2.72428 2.73430 2.75061 2.78275 2.79434 Alpha virt. eigenvalues -- 2.84119 2.86795 2.91448 2.92748 2.97067 Alpha virt. eigenvalues -- 3.00113 3.01519 3.04845 3.06267 3.29430 Alpha virt. eigenvalues -- 3.73393 3.77324 3.91007 3.94694 4.00485 Alpha virt. eigenvalues -- 4.02252 4.16178 4.19794 4.26281 4.29095 Alpha virt. eigenvalues -- 4.31585 4.42285 4.54511 4.62947 4.68306 Alpha virt. eigenvalues -- 4.75565 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.038756 2 C 0.115669 3 C 0.367831 4 O -0.499312 5 C 0.113709 6 C 0.104442 7 N -0.519605 8 C 0.575848 9 O -0.533192 10 O -0.637357 11 O -0.619803 12 O -0.493310 13 C -0.061960 14 O -0.616965 15 C -0.524206 16 C -0.200266 17 H 0.140585 18 H 0.151061 19 H 0.123059 20 H 0.133213 21 H 0.141239 22 H 0.343075 23 H 0.398045 24 H 0.397246 25 H 0.125885 26 H 0.148569 27 H 0.392983 28 H 0.195472 29 H 0.194678 30 H 0.112955 31 H 0.163745 32 H 0.135495 33 H 0.169928 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.101829 2 C 0.266731 3 C 0.490890 4 O -0.499312 5 C 0.246922 6 C 0.245681 7 N -0.176529 8 C 0.575848 9 O -0.533192 10 O -0.239313 11 O -0.222557 12 O -0.493310 13 C 0.212493 14 O -0.223982 15 C -0.021101 16 C 0.268902 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 31 H 0.000000 32 H 0.000000 33 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3838.2706 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1100 Y= -2.3884 Z= -4.0234 Tot= 6.2277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.085622903 RMS 0.012674961 Step number 1 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00373 0.00462 0.01141 0.01180 Eigenvalues --- 0.01195 0.01302 0.01346 0.01379 0.01388 Eigenvalues --- 0.01656 0.02002 0.02182 0.02848 0.02965 Eigenvalues --- 0.03083 0.04228 0.04265 0.04490 0.04698 Eigenvalues --- 0.04765 0.04852 0.05271 0.05497 0.06030 Eigenvalues --- 0.06083 0.06551 0.06671 0.07304 0.07387 Eigenvalues --- 0.07563 0.07719 0.09194 0.09861 0.10215 Eigenvalues --- 0.10336 0.11684 0.11755 0.13881 0.14668 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17161 0.17462 0.18692 0.19839 0.20396 Eigenvalues --- 0.21990 0.22001 0.25000 0.25000 0.25000 Eigenvalues --- 0.25377 0.26049 0.26690 0.26970 0.27301 Eigenvalues --- 0.34219 0.34261 0.34304 0.34332 0.34396 Eigenvalues --- 0.34589 0.34598 0.34605 0.34643 0.34643 Eigenvalues --- 0.34827 0.34861 0.34884 0.37539 0.37773 Eigenvalues --- 0.38015 0.39363 0.39922 0.41071 0.41553 Eigenvalues --- 0.42019 0.45176 0.51159 0.51201 0.51303 Eigenvalues --- 0.60835 0.66159 0.943691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.587D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.004D-01. Angle between NR and scaled steps= 60.40 degrees. Angle between quadratic step and forces= 21.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05835570 RMS(Int)= 0.00095326 Iteration 2 RMS(Cart)= 0.00220947 RMS(Int)= 0.00014796 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00014795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95650 -0.00411 0.00000 -0.00682 -0.00685 2.94964 R2 2.95178 -0.01048 0.00000 -0.02321 -0.02315 2.92863 R3 2.65071 0.04239 0.00000 0.06499 0.06499 2.71570 R4 2.06891 0.00247 0.00000 0.00455 0.00455 2.07346 R5 2.93846 -0.01798 0.00000 -0.03683 -0.03687 2.90158 R6 2.69496 0.00976 0.00000 0.01585 0.01585 2.71080 R7 2.06821 0.00223 0.00000 0.00410 0.00410 2.07231 R8 2.72839 -0.01927 0.00000 -0.03355 -0.03352 2.69487 R9 2.72429 -0.04001 0.00000 -0.06735 -0.06735 2.65694 R10 2.06962 0.00414 0.00000 0.00764 0.00764 2.07726 R11 2.72519 -0.01314 0.00000 -0.02395 -0.02391 2.70128 R12 2.93842 -0.00975 0.00000 -0.01982 -0.01988 2.91854 R13 2.70124 -0.00071 0.00000 -0.00117 -0.00117 2.70007 R14 2.06666 0.00430 0.00000 0.00790 0.00790 2.07456 R15 2.93693 -0.01512 0.00000 -0.03194 -0.03194 2.90499 R16 2.06773 0.00196 0.00000 0.00361 0.00361 2.07134 R17 2.46375 0.07091 0.00000 0.08225 0.08225 2.54601 R18 1.76986 0.08562 0.00000 0.10587 0.10587 1.87572 R19 2.30982 0.03649 0.00000 0.03190 0.03190 2.34172 R20 2.74697 0.03992 0.00000 0.06905 0.06905 2.81602 R21 1.85273 -0.01058 0.00000 -0.01483 -0.01483 1.83789 R22 1.85372 -0.01077 0.00000 -0.01512 -0.01512 1.83860 R23 2.71659 -0.01409 0.00000 -0.02349 -0.02349 2.69310 R24 2.68899 0.00690 0.00000 0.01111 0.01111 2.70010 R25 2.06332 0.00630 0.00000 0.01153 0.01153 2.07486 R26 2.05863 0.00555 0.00000 0.01010 0.01010 2.06873 R27 1.85413 -0.01177 0.00000 -0.01652 -0.01652 1.83761 R28 2.06258 0.00062 0.00000 0.00113 0.00113 2.06371 R29 2.06259 0.00128 0.00000 0.00233 0.00233 2.06492 R30 2.05901 0.00741 0.00000 0.01350 0.01350 2.07251 R31 2.05956 0.00177 0.00000 0.00323 0.00323 2.06279 R32 2.06347 0.00518 0.00000 0.00949 0.00949 2.07296 R33 2.06321 0.00202 0.00000 0.00370 0.00370 2.06691 A1 1.96494 -0.00896 0.00000 -0.02021 -0.02015 1.94478 A2 1.92197 0.01163 0.00000 0.02984 0.02973 1.95171 A3 1.90516 -0.00350 0.00000 -0.01282 -0.01298 1.89218 A4 1.96921 -0.00366 0.00000 -0.01206 -0.01186 1.95735 A5 1.81333 0.00361 0.00000 0.00716 0.00700 1.82033 A6 1.88370 0.00051 0.00000 0.00714 0.00719 1.89090 A7 1.98214 0.00013 0.00000 -0.00074 -0.00083 1.98131 A8 1.93141 0.00515 0.00000 0.01417 0.01401 1.94542 A9 1.93154 -0.00369 0.00000 -0.01342 -0.01361 1.91793 A10 1.92455 -0.00979 0.00000 -0.02973 -0.02959 1.89495 A11 1.88234 -0.00041 0.00000 -0.00410 -0.00400 1.87834 A12 1.80292 0.00919 0.00000 0.03640 0.03641 1.83933 A13 1.96666 0.00905 0.00000 0.01824 0.01801 1.98467 A14 1.94102 -0.01243 0.00000 -0.03328 -0.03330 1.90772 A15 1.87939 0.00164 0.00000 0.00790 0.00794 1.88733 A16 1.91471 -0.00366 0.00000 -0.01377 -0.01375 1.90096 A17 1.89543 -0.00176 0.00000 0.00003 -0.00014 1.89529 A18 1.86280 0.00748 0.00000 0.02251 0.02265 1.88545 A19 2.05006 -0.00830 0.00000 -0.02400 -0.02391 2.02615 A20 1.95561 0.00118 0.00000 0.00290 0.00283 1.95844 A21 1.89894 -0.00825 0.00000 -0.02724 -0.02716 1.87177 A22 1.92206 -0.00246 0.00000 -0.00934 -0.00924 1.91282 A23 1.90680 0.00288 0.00000 0.00877 0.00866 1.91547 A24 1.92500 0.00054 0.00000 0.00171 0.00163 1.92664 A25 1.85230 0.00629 0.00000 0.02403 0.02384 1.87614 A26 1.88870 0.00364 0.00000 0.01018 0.01017 1.89887 A27 1.98583 0.00189 0.00000 0.00181 0.00185 1.98768 A28 1.84067 -0.00434 0.00000 -0.01255 -0.01259 1.82809 A29 2.01899 -0.00714 0.00000 -0.01742 -0.01742 2.00157 A30 1.87986 0.00171 0.00000 0.00461 0.00471 1.88457 A31 1.83787 0.00437 0.00000 0.01365 0.01368 1.85155 A32 2.25616 -0.00154 0.00000 -0.00366 -0.00366 2.25250 A33 2.01082 0.00748 0.00000 0.02045 0.02045 2.03128 A34 2.01603 -0.00594 0.00000 -0.01678 -0.01679 1.99924 A35 2.00324 0.03631 0.00000 0.08061 0.08061 2.08385 A36 2.24607 -0.04416 0.00000 -0.09805 -0.09805 2.14803 A37 2.03387 0.00786 0.00000 0.01744 0.01744 2.05131 A38 1.83626 0.00536 0.00000 0.01486 0.01486 1.85113 A39 1.84476 0.00524 0.00000 0.01453 0.01453 1.85928 A40 2.05323 -0.02343 0.00000 -0.05201 -0.05201 2.00122 A41 1.93894 -0.01679 0.00000 -0.03956 -0.03957 1.89936 A42 1.93195 -0.00422 0.00000 -0.01784 -0.01781 1.91414 A43 1.95403 -0.00208 0.00000 -0.00912 -0.00886 1.94517 A44 1.89797 0.01056 0.00000 0.02799 0.02732 1.92528 A45 1.86110 0.01359 0.00000 0.04029 0.03999 1.90110 A46 1.87695 0.00043 0.00000 0.00257 0.00192 1.87887 A47 1.82982 0.00595 0.00000 0.01651 0.01651 1.84633 A48 1.92343 -0.00521 0.00000 -0.01491 -0.01495 1.90848 A49 1.91564 -0.00210 0.00000 -0.00650 -0.00656 1.90907 A50 1.99236 0.00582 0.00000 0.01732 0.01734 2.00969 A51 1.89433 0.00014 0.00000 -0.00196 -0.00209 1.89223 A52 1.86064 0.00181 0.00000 0.00628 0.00633 1.86697 A53 1.87422 -0.00044 0.00000 -0.00029 -0.00029 1.87393 A54 1.88865 -0.00922 0.00000 -0.02554 -0.02559 1.86306 A55 1.94852 -0.00079 0.00000 -0.00230 -0.00234 1.94619 A56 1.94981 -0.00057 0.00000 -0.00151 -0.00154 1.94827 A57 1.88343 0.00478 0.00000 0.01313 0.01307 1.89650 A58 1.88349 0.00557 0.00000 0.01569 0.01565 1.89914 A59 1.90752 0.00057 0.00000 0.00150 0.00149 1.90901 D1 0.69935 0.00089 0.00000 0.00840 0.00823 0.70758 D2 -1.47604 0.00973 0.00000 0.03729 0.03717 -1.43887 D3 2.81933 -0.00228 0.00000 -0.00741 -0.00746 2.81187 D4 -1.51477 0.00341 0.00000 0.01627 0.01624 -1.49852 D5 2.59303 0.01224 0.00000 0.04515 0.04518 2.63821 D6 0.60522 0.00023 0.00000 0.00046 0.00055 0.60577 D7 2.70342 -0.00199 0.00000 -0.00237 -0.00230 2.70112 D8 0.52803 0.00685 0.00000 0.02651 0.02663 0.55466 D9 -1.45979 -0.00517 0.00000 -0.01818 -0.01799 -1.47778 D10 -0.73150 -0.00852 0.00000 -0.03010 -0.03024 -0.76174 D11 -2.88970 -0.00099 0.00000 -0.00027 -0.00031 -2.89002 D12 1.35835 -0.00413 0.00000 -0.01377 -0.01375 1.34460 D13 1.45715 -0.00301 0.00000 -0.01587 -0.01589 1.44126 D14 -0.70105 0.00452 0.00000 0.01396 0.01403 -0.68701 D15 -2.73617 0.00137 0.00000 0.00046 0.00059 -2.73558 D16 -2.79049 -0.00203 0.00000 -0.00900 -0.00903 -2.79952 D17 1.33449 0.00550 0.00000 0.02084 0.02089 1.35539 D18 -0.70063 0.00235 0.00000 0.00734 0.00745 -0.69318 D19 -1.46031 -0.00324 0.00000 -0.00848 -0.00860 -1.46891 D20 1.65993 -0.00321 0.00000 -0.00824 -0.00836 1.65157 D21 2.61115 0.00221 0.00000 0.00389 0.00388 2.61504 D22 -0.55180 0.00225 0.00000 0.00413 0.00412 -0.54767 D23 0.61784 -0.00050 0.00000 -0.00258 -0.00245 0.61539 D24 -2.54511 -0.00046 0.00000 -0.00234 -0.00221 -2.54731 D25 -0.82606 0.00098 0.00000 0.00278 0.00271 -0.82335 D26 1.28419 -0.00023 0.00000 -0.00278 -0.00286 1.28133 D27 -2.97560 0.00123 0.00000 0.00529 0.00530 -2.97029 D28 1.35302 0.00019 0.00000 -0.00244 -0.00242 1.35060 D29 -2.81991 -0.00102 0.00000 -0.00799 -0.00799 -2.82790 D30 -0.79651 0.00044 0.00000 0.00008 0.00017 -0.79634 D31 -2.97330 0.00592 0.00000 0.02342 0.02346 -2.94984 D32 -0.86305 0.00470 0.00000 0.01787 0.01789 -0.84516 D33 1.16035 0.00617 0.00000 0.02594 0.02605 1.18641 D34 -1.04066 -0.00226 0.00000 -0.00835 -0.00866 -1.04932 D35 3.03473 0.00103 0.00000 0.00422 0.00409 3.03882 D36 1.02711 0.00098 0.00000 0.00296 0.00340 1.03052 D37 0.96776 0.00632 0.00000 0.02080 0.02098 0.98874 D38 3.14048 -0.00609 0.00000 -0.01974 -0.01972 3.12076 D39 -1.11279 -0.00015 0.00000 -0.00038 -0.00033 -1.11313 D40 -3.02719 0.00025 0.00000 -0.00453 -0.00417 -3.03136 D41 1.06847 0.00014 0.00000 0.00578 0.00545 1.07392 D42 -0.98194 -0.00005 0.00000 0.00036 0.00033 -0.98161 D43 -1.06799 0.00231 0.00000 0.00435 0.00440 -1.06359 D44 1.20188 -0.00276 0.00000 -0.00912 -0.00907 1.19282 D45 -3.07583 0.00080 0.00000 0.00055 0.00061 -3.07522 D46 0.95971 -0.00005 0.00000 -0.00115 -0.00117 0.95853 D47 -1.29165 -0.00006 0.00000 0.00150 0.00150 -1.29015 D48 2.94170 -0.00244 0.00000 -0.00843 -0.00843 2.93327 D49 -1.14599 0.00762 0.00000 0.02529 0.02530 -1.12069 D50 2.88583 0.00760 0.00000 0.02793 0.02798 2.91381 D51 0.83600 0.00522 0.00000 0.01801 0.01805 0.85405 D52 3.10758 -0.00199 0.00000 -0.00990 -0.00991 3.09767 D53 0.85622 -0.00200 0.00000 -0.00725 -0.00724 0.84899 D54 -1.19361 -0.00439 0.00000 -0.01718 -0.01717 -1.21078 D55 3.09526 -0.00004 0.00000 0.00128 0.00120 3.09646 D56 -1.04796 -0.00200 0.00000 -0.00687 -0.00704 -1.05501 D57 1.02741 0.00366 0.00000 0.01317 0.01342 1.04084 D58 0.89327 0.00131 0.00000 0.00630 0.00619 0.89947 D59 3.00379 0.00054 0.00000 0.00309 0.00322 3.00700 D60 -1.18539 -0.00318 0.00000 -0.01194 -0.01198 -1.19736 D61 3.09620 0.00182 0.00000 0.00686 0.00678 3.10298 D62 -1.07647 0.00106 0.00000 0.00365 0.00380 -1.07267 D63 1.01754 -0.00267 0.00000 -0.01138 -0.01140 1.00615 D64 -1.11385 0.00290 0.00000 0.01213 0.01201 -1.10184 D65 0.99666 0.00213 0.00000 0.00891 0.00904 1.00569 D66 3.09067 -0.00159 0.00000 -0.00611 -0.00616 3.08451 D67 -3.12009 -0.00073 0.00000 -0.00319 -0.00319 -3.12328 D68 0.02332 -0.00088 0.00000 -0.00390 -0.00390 0.01942 D69 0.04292 -0.00090 0.00000 -0.00381 -0.00380 0.03911 D70 -3.09686 -0.00104 0.00000 -0.00451 -0.00452 -3.10138 D71 2.16068 0.00232 0.00000 0.00838 0.00831 2.16899 D72 -2.03716 -0.00205 0.00000 -0.00736 -0.00731 -2.04447 D73 0.06768 -0.00019 0.00000 -0.00068 -0.00067 0.06701 D74 -0.97907 0.00215 0.00000 0.00761 0.00755 -0.97152 D75 1.10628 -0.00222 0.00000 -0.00813 -0.00807 1.09820 D76 -3.07207 -0.00036 0.00000 -0.00145 -0.00142 -3.07350 D77 3.07453 -0.00039 0.00000 -0.00134 -0.00132 3.07320 D78 1.00435 0.00003 0.00000 0.00003 -0.00000 1.00434 D79 -1.13763 0.00027 0.00000 0.00086 0.00088 -1.13676 D80 -3.01935 -0.00197 0.00000 -0.00782 -0.00779 -3.02714 D81 1.13343 0.00703 0.00000 0.02117 0.02194 1.15537 D82 -0.88581 -0.00577 0.00000 -0.01664 -0.01744 -0.90325 Item Value Threshold Converged? Maximum Force 0.085623 0.002500 NO RMS Force 0.012675 0.001667 NO Maximum Displacement 0.233351 0.010000 NO RMS Displacement 0.058968 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560883 0.000000 3 C 1.549766 2.570135 0.000000 4 O 2.492596 2.885356 1.426065 0.000000 5 C 2.589763 1.535452 2.912559 2.418949 0.000000 6 C 2.971550 2.556493 2.422803 1.429456 1.544426 7 N 1.437087 2.483830 2.479164 3.182762 3.289896 8 C 2.514047 3.331892 3.740324 4.529123 4.333106 9 O 3.606334 4.395747 4.643064 5.270264 5.176602 10 O 2.476445 1.434495 3.223308 3.671845 2.412153 11 O 3.076027 2.387447 3.505049 2.871475 1.428817 12 O 2.412311 3.779926 1.405990 2.304458 4.160979 13 C 3.748882 3.244502 3.076471 2.487173 2.594453 14 O 4.614041 4.471489 3.511171 2.824859 3.818097 15 C 3.068977 3.630611 4.484294 5.462703 4.948187 16 C 3.727906 4.945755 2.383257 2.810297 5.081176 17 H 1.097228 2.173074 2.108442 3.344128 3.474057 18 H 2.191706 1.096620 3.494327 3.813610 2.140003 19 H 2.161167 2.929825 1.099237 2.059506 3.368340 20 H 3.523988 2.166447 3.903836 3.372309 1.097808 21 H 3.923427 3.474891 3.305744 2.010518 2.152138 22 H 2.078030 3.023611 2.595242 2.944480 3.392916 23 H 2.608719 1.943109 3.583485 4.317604 3.241269 24 H 3.939597 3.228365 4.112641 3.179500 1.944004 25 H 4.536203 3.697492 4.083914 3.410868 2.857173 26 H 3.395416 2.957012 2.901009 2.847282 2.854206 27 H 5.204875 5.017410 4.159485 3.691665 4.510163 28 H 3.851873 4.064749 5.343818 6.175715 5.295610 29 H 3.770286 4.565721 5.020236 6.135422 5.910966 30 H 2.709542 3.092074 4.150991 5.197809 4.562775 31 H 4.434831 5.789681 3.286625 3.791950 6.015221 32 H 4.053538 5.170342 2.664929 3.208302 5.379774 33 H 4.156669 5.162029 2.721314 2.555588 4.965810 6 7 8 9 10 6 C 0.000000 7 N 3.854379 0.000000 8 C 5.120391 1.347289 0.000000 9 O 5.947698 2.233765 1.239184 0.000000 10 O 3.111376 3.680610 4.393390 5.560555 0.000000 11 O 2.432696 3.129272 4.046159 4.584515 3.616329 12 O 3.624120 2.708556 3.802319 4.468721 4.515904 13 C 1.537254 4.942973 6.164849 7.136215 3.092628 14 O 2.412933 5.747050 7.041273 7.949202 4.374896 15 C 5.869834 2.495401 1.490174 2.337376 4.287117 16 C 4.153110 4.111579 5.203419 5.778478 5.527614 17 H 3.813628 2.064329 2.706194 3.896401 2.533702 18 H 3.475531 2.583292 3.023549 4.009210 2.023633 19 H 2.708595 3.367597 4.516382 5.526434 3.071456 20 H 2.184438 4.262976 5.174619 6.024094 2.554185 21 H 1.096104 4.587021 5.847580 6.530597 4.100601 22 H 3.771537 0.992590 1.977779 2.374808 4.335738 23 H 3.973694 3.715127 4.180301 5.393262 0.972571 24 H 2.570428 4.017224 4.960962 5.401769 4.315371 25 H 2.169119 5.693687 6.852216 7.818861 3.390085 26 H 2.189152 4.752596 5.876560 6.958203 2.431532 27 H 3.239065 6.442709 7.694261 8.670000 4.653621 28 H 6.419697 3.215615 2.119321 2.621341 4.716399 29 H 6.696151 3.177537 2.120234 2.668771 5.118465 30 H 5.458707 2.695819 2.193717 3.281125 3.435659 31 H 5.179964 4.559844 5.475693 5.885303 6.430555 32 H 4.350546 4.728775 5.811894 6.531391 5.469607 33 H 3.856984 4.503658 5.698461 6.197106 5.831325 11 12 13 14 15 11 O 0.000000 12 O 4.436202 0.000000 13 C 3.813600 4.326621 0.000000 14 O 4.838657 4.446658 1.428830 0.000000 15 C 4.943347 4.705799 6.661658 7.649124 0.000000 16 C 5.413640 1.425125 4.614033 4.274669 6.104757 17 H 4.108404 2.740757 4.264786 5.082569 2.779060 18 H 2.512012 4.540865 4.248296 5.523646 3.152410 19 H 4.275438 2.035135 2.762204 3.076999 4.990407 20 H 2.046897 5.210375 2.776551 4.113483 5.611674 21 H 2.578564 4.312221 2.120934 2.636297 6.727403 22 H 2.927673 2.603861 5.044958 5.713910 3.353685 23 H 4.289180 4.713924 3.956468 5.149198 3.770392 24 H 0.972946 5.015082 3.926450 4.832131 5.907438 25 H 4.069426 5.376581 1.097967 2.082350 7.276462 26 H 4.208832 4.190269 1.094725 2.062667 6.161528 27 H 5.651445 5.088912 1.934725 0.972420 8.166487 28 H 5.156939 5.667110 7.257668 8.352283 1.092066 29 H 5.927146 4.993675 7.429611 8.312845 1.092710 30 H 4.866282 4.606374 6.034974 7.068178 1.096725 31 H 6.207687 2.029522 5.703683 5.339335 6.402917 32 H 5.962495 2.092996 4.435414 3.947639 6.512068 33 H 5.193287 2.091965 4.411192 3.913685 6.736470 16 17 18 19 20 16 C 0.000000 17 H 3.999633 0.000000 18 H 5.814403 2.673695 0.000000 19 H 2.597102 2.278397 3.948098 0.000000 20 H 6.075429 4.271259 2.519774 4.181740 0.000000 21 H 4.657289 4.842012 4.253941 3.670875 2.553641 22 H 3.872327 2.890269 3.195318 3.643883 4.426977 23 H 5.805009 2.286215 2.225529 3.389104 3.441056 24 H 5.814513 4.988016 3.410075 4.842433 2.263357 25 H 5.697708 5.060539 4.555290 3.805333 2.603065 26 H 4.597987 3.648150 3.981220 2.306708 3.065759 27 H 4.854454 5.514950 6.069757 3.509850 4.679134 28 H 7.084038 3.688847 3.317281 5.881562 5.816904 29 H 6.317650 3.284670 4.198606 5.458546 6.622606 30 H 5.970326 2.182424 2.727941 4.450411 5.137170 31 H 1.091583 4.613154 6.568292 3.556736 7.046566 32 H 1.096961 4.126443 6.124355 2.399077 6.280086 33 H 1.093760 4.651705 6.052751 3.048131 5.924000 21 22 23 24 25 21 H 0.000000 22 H 4.308311 0.000000 23 H 4.997508 4.527748 0.000000 24 H 2.294120 3.677076 5.080982 0.000000 25 H 2.428706 5.810771 4.310216 4.033348 0.000000 26 H 3.051796 5.055072 3.164595 4.538240 1.769998 27 H 3.528975 6.506276 5.365589 5.676269 2.337032 28 H 7.212458 3.979712 4.209627 6.093115 7.752357 29 H 7.579519 3.969509 4.510152 6.885610 8.119388 30 H 6.408411 3.672586 2.788984 5.836766 6.613274 31 H 5.644571 4.268902 6.612956 6.629196 6.786728 32 H 4.942216 4.665710 5.716961 6.369795 5.522613 33 H 4.115550 4.078670 6.264716 5.418361 5.435529 26 27 28 29 30 26 H 0.000000 27 H 2.223581 0.000000 28 H 6.800889 8.881581 0.000000 29 H 6.865901 8.794551 1.772182 0.000000 30 H 5.413176 7.489474 1.759129 1.764171 0.000000 31 H 5.659561 5.893553 7.407088 6.456598 6.400031 32 H 4.276793 4.331424 7.522832 6.697100 6.210663 33 H 4.652556 4.604783 7.642617 7.066251 6.628720 31 32 33 31 H 0.000000 32 H 1.777969 0.000000 33 H 1.777047 1.787688 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704511 0.041052 -0.550931 2 6 0 -0.246959 -1.445142 -0.415898 3 6 0 0.480397 1.018971 -0.347355 4 8 0 1.325991 0.675182 0.748290 5 6 0 0.757883 -1.675961 0.721918 6 6 0 1.898143 -0.634328 0.714046 7 7 0 -1.809687 0.340806 0.317374 8 6 0 -3.126929 0.144480 0.113615 9 8 0 -3.935702 0.491462 0.986007 10 8 0 0.326771 -1.930807 -1.637674 11 8 0 0.033686 -1.589725 1.950584 12 8 0 -0.018313 2.318342 -0.148033 13 6 0 2.938663 -0.830024 -0.400481 14 8 0 3.900300 0.223975 -0.323705 15 6 0 -3.674262 -0.479099 -1.124203 16 6 0 0.978375 3.335251 -0.088945 17 1 0 -1.022804 0.212953 -1.586812 18 1 0 -1.115636 -2.087235 -0.226971 19 1 0 1.082561 1.023038 -1.266977 20 1 0 1.167534 -2.691995 0.650900 21 1 0 2.445249 -0.724474 1.659558 22 1 0 -1.582973 0.733019 1.200552 23 1 0 -0.370706 -1.855079 -2.311237 24 1 0 0.670811 -1.778488 2.661263 25 1 0 3.430545 -1.804227 -0.280014 26 1 0 2.472390 -0.813791 -1.390810 27 1 0 4.470233 0.119507 -1.104642 28 1 0 -4.286688 -1.342038 -0.854242 29 1 0 -4.306811 0.243715 -1.645198 30 1 0 -2.922073 -0.831825 -1.840165 31 1 0 0.451499 4.287460 -0.003773 32 1 0 1.589728 3.352600 -0.999588 33 1 0 1.628288 3.212601 0.782193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7334868 0.3811796 0.3134931 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1285.8055545557 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.219760275 A.U. after 12 cycles Convg = 0.9766D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018988749 RMS 0.003946336 Step number 2 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.32D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00378 0.00463 0.01141 0.01181 Eigenvalues --- 0.01195 0.01302 0.01346 0.01379 0.01388 Eigenvalues --- 0.01656 0.02027 0.02171 0.02884 0.02965 Eigenvalues --- 0.03161 0.04289 0.04318 0.04526 0.04767 Eigenvalues --- 0.04954 0.05110 0.05332 0.05699 0.05931 Eigenvalues --- 0.06118 0.06598 0.06662 0.07208 0.07342 Eigenvalues --- 0.07482 0.07826 0.09168 0.09902 0.10184 Eigenvalues --- 0.10484 0.11386 0.11623 0.13704 0.14530 Eigenvalues --- 0.15939 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16120 Eigenvalues --- 0.17015 0.17403 0.18611 0.19891 0.20512 Eigenvalues --- 0.21963 0.22019 0.24443 0.25000 0.25317 Eigenvalues --- 0.25998 0.26305 0.26811 0.27156 0.27932 Eigenvalues --- 0.34165 0.34267 0.34305 0.34328 0.34394 Eigenvalues --- 0.34574 0.34596 0.34609 0.34640 0.34643 Eigenvalues --- 0.34825 0.34875 0.34951 0.36866 0.37616 Eigenvalues --- 0.37953 0.39140 0.40077 0.41071 0.41593 Eigenvalues --- 0.42092 0.45495 0.51090 0.51184 0.51290 Eigenvalues --- 0.60009 0.65280 0.984671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.44600 -0.44600 Cosine: 0.990 > 0.970 Length: 1.010 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.09361582 RMS(Int)= 0.00160181 Iteration 2 RMS(Cart)= 0.00317479 RMS(Int)= 0.00020694 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00020694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020694 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94964 -0.00296 -0.00099 -0.00511 -0.00630 2.94334 R2 2.92863 -0.00188 -0.00334 -0.00276 -0.00632 2.92232 R3 2.71570 0.01011 0.00936 -0.00297 0.00639 2.72209 R4 2.07346 -0.00021 0.00066 -0.00132 -0.00067 2.07279 R5 2.90158 -0.00597 -0.00531 0.00153 -0.00373 2.89786 R6 2.71080 0.00187 0.00228 -0.00126 0.00103 2.71183 R7 2.07231 0.00068 0.00059 -0.00000 0.00059 2.07290 R8 2.69487 -0.00649 -0.00483 -0.00196 -0.00682 2.68805 R9 2.65694 -0.01405 -0.00970 -0.00212 -0.01182 2.64511 R10 2.07726 0.00283 0.00110 0.00213 0.00323 2.08049 R11 2.70128 -0.00437 -0.00345 0.00071 -0.00255 2.69873 R12 2.91854 -0.00334 -0.00286 0.00435 0.00172 2.92026 R13 2.70007 -0.00029 -0.00017 -0.00008 -0.00025 2.69982 R14 2.07456 0.00163 0.00114 0.00042 0.00156 2.07612 R15 2.90499 -0.00431 -0.00460 0.00057 -0.00404 2.90095 R16 2.07134 0.00105 0.00052 0.00061 0.00113 2.07247 R17 2.54601 0.01617 0.01185 -0.00391 0.00794 2.55395 R18 1.87572 0.01899 0.01525 -0.00556 0.00970 1.88542 R19 2.34172 -0.00970 0.00460 -0.01033 -0.00573 2.33598 R20 2.81602 0.01641 0.00995 0.00516 0.01511 2.83113 R21 1.83789 -0.00300 -0.00214 0.00022 -0.00192 1.83597 R22 1.83860 -0.00336 -0.00218 -0.00006 -0.00223 1.83637 R23 2.69310 -0.00206 -0.00338 0.00265 -0.00074 2.69236 R24 2.70010 0.00011 0.00160 -0.00223 -0.00063 2.69947 R25 2.07486 0.00221 0.00166 0.00038 0.00204 2.07690 R26 2.06873 0.00104 0.00146 -0.00089 0.00057 2.06930 R27 1.83761 -0.00344 -0.00238 0.00015 -0.00223 1.83538 R28 2.06371 0.00062 0.00016 0.00059 0.00075 2.06445 R29 2.06492 0.00079 0.00034 0.00053 0.00087 2.06579 R30 2.07251 0.00049 0.00194 -0.00239 -0.00045 2.07206 R31 2.06279 0.00072 0.00047 0.00024 0.00070 2.06349 R32 2.07296 0.00206 0.00137 0.00063 0.00200 2.07495 R33 2.06691 0.00031 0.00053 -0.00042 0.00012 2.06702 A1 1.94478 -0.00217 -0.00290 -0.01060 -0.01459 1.93019 A2 1.95171 0.00382 0.00428 -0.00260 0.00189 1.95360 A3 1.89218 -0.00198 -0.00187 0.00278 0.00115 1.89333 A4 1.95735 -0.00238 -0.00171 -0.00777 -0.00918 1.94817 A5 1.82033 0.00161 0.00101 0.01240 0.01373 1.83405 A6 1.89090 0.00101 0.00104 0.00786 0.00870 1.89959 A7 1.98131 -0.00050 -0.00012 -0.01187 -0.01286 1.96844 A8 1.94542 0.00109 0.00202 -0.00212 -0.00019 1.94522 A9 1.91793 -0.00189 -0.00196 -0.00644 -0.00828 1.90964 A10 1.89495 -0.00392 -0.00426 -0.00810 -0.01223 1.88272 A11 1.87834 -0.00048 -0.00058 -0.00043 -0.00078 1.87756 A12 1.83933 0.00614 0.00525 0.03232 0.03748 1.87681 A13 1.98467 0.00174 0.00259 -0.01946 -0.01800 1.96667 A14 1.90772 -0.00409 -0.00480 -0.00146 -0.00594 1.90178 A15 1.88733 0.00032 0.00114 0.00521 0.00647 1.89380 A16 1.90096 -0.00169 -0.00198 -0.00294 -0.00479 1.89617 A17 1.89529 0.00029 -0.00002 0.00749 0.00775 1.90304 A18 1.88545 0.00366 0.00326 0.01290 0.01606 1.90151 A19 2.02615 -0.00255 -0.00344 -0.00222 -0.00631 2.01984 A20 1.95844 0.00118 0.00041 0.00254 0.00246 1.96090 A21 1.87177 -0.00549 -0.00391 -0.01055 -0.01423 1.85754 A22 1.91282 -0.00139 -0.00133 -0.00970 -0.01088 1.90194 A23 1.91547 0.00165 0.00125 0.00430 0.00555 1.92102 A24 1.92664 -0.00020 0.00024 -0.00509 -0.00473 1.92190 A25 1.87614 0.00427 0.00343 0.01920 0.02247 1.89861 A26 1.89887 0.00117 0.00147 0.01035 0.01147 1.91034 A27 1.98768 0.00048 0.00027 -0.00397 -0.00349 1.98419 A28 1.82809 -0.00166 -0.00181 -0.00458 -0.00637 1.82172 A29 2.00157 -0.00230 -0.00251 -0.00337 -0.00580 1.99577 A30 1.88457 0.00071 0.00068 0.00095 0.00176 1.88633 A31 1.85155 0.00167 0.00197 0.00025 0.00214 1.85370 A32 2.25250 -0.00003 -0.00053 0.00094 0.00041 2.25291 A33 2.03128 0.00234 0.00295 0.00031 0.00325 2.03453 A34 1.99924 -0.00231 -0.00242 -0.00124 -0.00366 1.99558 A35 2.08385 0.00759 0.01161 -0.00663 0.00498 2.08883 A36 2.14803 -0.01671 -0.01413 -0.00590 -0.02003 2.12800 A37 2.05131 0.00912 0.00251 0.01253 0.01504 2.06636 A38 1.85113 0.00347 0.00214 0.00532 0.00746 1.85858 A39 1.85928 0.00353 0.00209 0.00561 0.00770 1.86699 A40 2.00122 -0.00567 -0.00749 0.00283 -0.00466 1.99656 A41 1.89936 -0.00700 -0.00570 -0.00295 -0.00868 1.89068 A42 1.91414 -0.00293 -0.00257 -0.01051 -0.01311 1.90103 A43 1.94517 -0.00030 -0.00128 0.00191 0.00068 1.94585 A44 1.92528 0.00435 0.00394 0.00112 0.00483 1.93011 A45 1.90110 0.00631 0.00576 0.01326 0.01897 1.92007 A46 1.87887 -0.00016 0.00028 -0.00261 -0.00251 1.87636 A47 1.84633 0.00395 0.00238 0.00619 0.00857 1.85489 A48 1.90848 -0.00313 -0.00215 -0.00522 -0.00740 1.90108 A49 1.90907 -0.00147 -0.00095 -0.00325 -0.00423 1.90485 A50 2.00969 0.00185 0.00250 0.00189 0.00440 2.01409 A51 1.89223 -0.00031 -0.00030 -0.00461 -0.00498 1.88725 A52 1.86697 0.00215 0.00091 0.00637 0.00729 1.87426 A53 1.87393 0.00095 -0.00004 0.00469 0.00465 1.87858 A54 1.86306 -0.00257 -0.00369 0.00159 -0.00211 1.86095 A55 1.94619 -0.00113 -0.00034 -0.00319 -0.00354 1.94264 A56 1.94827 -0.00020 -0.00022 -0.00024 -0.00047 1.94780 A57 1.89650 0.00188 0.00188 0.00154 0.00341 1.89991 A58 1.89914 0.00249 0.00225 0.00354 0.00578 1.90493 A59 1.90901 -0.00034 0.00021 -0.00286 -0.00266 1.90635 D1 0.70758 0.00056 0.00119 0.06872 0.06972 0.77730 D2 -1.43887 0.00529 0.00535 0.09001 0.09536 -1.34351 D3 2.81187 -0.00176 -0.00107 0.05550 0.05441 2.86629 D4 -1.49852 0.00246 0.00234 0.08945 0.09165 -1.40687 D5 2.63821 0.00718 0.00651 0.11073 0.11730 2.75551 D6 0.60577 0.00014 0.00008 0.07623 0.07635 0.68212 D7 2.70112 0.00017 -0.00033 0.07951 0.07896 2.78008 D8 0.55466 0.00490 0.00384 0.10080 0.10460 0.65927 D9 -1.47778 -0.00215 -0.00259 0.06629 0.06365 -1.41412 D10 -0.76174 -0.00394 -0.00436 -0.08388 -0.08817 -0.84991 D11 -2.89002 0.00006 -0.00005 -0.06566 -0.06582 -2.95584 D12 1.34460 -0.00224 -0.00198 -0.08320 -0.08541 1.25919 D13 1.44126 -0.00244 -0.00229 -0.10185 -0.10393 1.33734 D14 -0.68701 0.00157 0.00202 -0.08362 -0.08158 -0.76860 D15 -2.73558 -0.00074 0.00009 -0.10116 -0.10117 -2.83675 D16 -2.79952 -0.00147 -0.00130 -0.08908 -0.09013 -2.88965 D17 1.35539 0.00253 0.00301 -0.07085 -0.06778 1.28760 D18 -0.69318 0.00023 0.00107 -0.08839 -0.08737 -0.78055 D19 -1.46891 -0.00105 -0.00124 -0.01367 -0.01534 -1.48424 D20 1.65157 -0.00104 -0.00120 -0.01353 -0.01517 1.63640 D21 2.61504 0.00071 0.00056 0.00873 0.00970 2.62473 D22 -0.54767 0.00072 0.00059 0.00886 0.00987 -0.53781 D23 0.61539 -0.00054 -0.00035 -0.00673 -0.00706 0.60833 D24 -2.54731 -0.00052 -0.00032 -0.00659 -0.00689 -2.55421 D25 -0.82335 0.00100 0.00039 -0.00943 -0.00889 -0.83224 D26 1.28133 0.00014 -0.00041 -0.00952 -0.00990 1.27143 D27 -2.97029 0.00144 0.00076 0.00231 0.00322 -2.96708 D28 1.35060 -0.00092 -0.00035 -0.02674 -0.02699 1.32361 D29 -2.82790 -0.00177 -0.00115 -0.02683 -0.02800 -2.85590 D30 -0.79634 -0.00048 0.00003 -0.01500 -0.01489 -0.81123 D31 -2.94984 0.00406 0.00338 0.00668 0.01019 -2.93966 D32 -0.84516 0.00320 0.00258 0.00659 0.00918 -0.83598 D33 1.18641 0.00450 0.00375 0.01842 0.02229 1.20869 D34 -1.04932 -0.00175 -0.00125 -0.01593 -0.01765 -1.06697 D35 3.03882 0.00098 0.00059 0.00665 0.00752 3.04633 D36 1.03052 0.00028 0.00049 -0.00528 -0.00459 1.02592 D37 0.98874 0.00275 0.00302 0.03855 0.04109 1.02983 D38 3.12076 -0.00257 -0.00284 0.02127 0.01822 3.13898 D39 -1.11313 0.00102 -0.00005 0.03924 0.03915 -1.07398 D40 -3.03136 -0.00018 -0.00060 0.00343 0.00255 -3.02881 D41 1.07392 0.00148 0.00079 0.03064 0.03177 1.10569 D42 -0.98161 0.00003 0.00005 0.01612 0.01611 -0.96550 D43 -1.06359 0.00080 0.00063 0.01926 0.02005 -1.04353 D44 1.19282 -0.00095 -0.00131 0.02031 0.01913 1.21195 D45 -3.07522 0.00028 0.00009 0.01579 0.01608 -3.05914 D46 0.95853 -0.00090 -0.00017 -0.03378 -0.03391 0.92463 D47 -1.29015 -0.00070 0.00022 -0.03458 -0.03434 -1.32449 D48 2.93327 -0.00189 -0.00121 -0.03348 -0.03470 2.89856 D49 -1.12069 0.00413 0.00365 -0.02504 -0.02132 -1.14201 D50 2.91381 0.00433 0.00403 -0.02584 -0.02175 2.89206 D51 0.85405 0.00314 0.00260 -0.02474 -0.02211 0.83193 D52 3.09767 -0.00200 -0.00143 -0.04816 -0.04955 3.04812 D53 0.84899 -0.00180 -0.00104 -0.04896 -0.04999 0.79900 D54 -1.21078 -0.00299 -0.00247 -0.04787 -0.05035 -1.26113 D55 3.09646 0.00016 0.00017 0.01319 0.01350 3.10996 D56 -1.05501 -0.00082 -0.00101 0.01231 0.01095 -1.04405 D57 1.04084 0.00243 0.00193 0.02009 0.02223 1.06307 D58 0.89947 0.00132 0.00089 0.04362 0.04457 0.94403 D59 3.00700 0.00053 0.00046 0.03675 0.03737 3.04437 D60 -1.19736 -0.00177 -0.00173 0.02788 0.02627 -1.17110 D61 3.10298 0.00136 0.00098 0.05169 0.05251 -3.12770 D62 -1.07267 0.00057 0.00055 0.04483 0.04531 -1.02736 D63 1.00615 -0.00173 -0.00164 0.03596 0.03421 1.04035 D64 -1.10184 0.00205 0.00173 0.05107 0.05276 -1.04908 D65 1.00569 0.00126 0.00130 0.04421 0.04556 1.05126 D66 3.08451 -0.00104 -0.00089 0.03534 0.03446 3.11897 D67 -3.12328 -0.00039 -0.00046 -0.00215 -0.00262 -3.12589 D68 0.01942 -0.00060 -0.00056 -0.00574 -0.00630 0.01312 D69 0.03911 -0.00046 -0.00055 -0.00230 -0.00285 0.03626 D70 -3.10138 -0.00066 -0.00065 -0.00589 -0.00653 -3.10791 D71 2.16899 0.00172 0.00120 0.00856 0.00972 2.17871 D72 -2.04447 -0.00137 -0.00105 -0.00205 -0.00307 -2.04754 D73 0.06701 0.00002 -0.00010 0.00291 0.00283 0.06984 D74 -0.97152 0.00152 0.00109 0.00504 0.00609 -0.96543 D75 1.09820 -0.00158 -0.00116 -0.00556 -0.00670 1.09150 D76 -3.07350 -0.00018 -0.00021 -0.00060 -0.00081 -3.07430 D77 3.07320 -0.00043 -0.00019 -0.00175 -0.00194 3.07127 D78 1.00434 -0.00051 -0.00000 -0.00281 -0.00281 1.00154 D79 -1.13676 0.00089 0.00013 0.00339 0.00351 -1.13324 D80 -3.02714 -0.00178 -0.00112 -0.01411 -0.01524 -3.04238 D81 1.15537 0.00356 0.00316 -0.00002 0.00332 1.15869 D82 -0.90325 -0.00258 -0.00251 -0.00546 -0.00815 -0.91140 Item Value Threshold Converged? Maximum Force 0.018989 0.002500 NO RMS Force 0.003946 0.001667 NO Maximum Displacement 0.323347 0.010000 NO RMS Displacement 0.093696 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557549 0.000000 3 C 1.546423 2.551797 0.000000 4 O 2.472102 2.882074 1.422455 0.000000 5 C 2.574371 1.533479 2.905387 2.428497 0.000000 6 C 2.960281 2.557726 2.413827 1.428108 1.545334 7 N 1.440469 2.485353 2.471438 3.097899 3.225032 8 C 2.521132 3.344766 3.739319 4.448932 4.269047 9 O 3.612731 4.404661 4.641067 5.168045 5.093531 10 O 2.473916 1.435038 3.147307 3.622835 2.400333 11 O 3.038848 2.373183 3.518585 2.901281 1.428685 12 O 2.399490 3.764297 1.399733 2.292503 4.161145 13 C 3.775553 3.259701 3.072589 2.481422 2.588591 14 O 4.668099 4.499764 3.549179 2.830601 3.809312 15 C 3.055754 3.633167 4.469118 5.399435 4.897489 16 C 3.714475 4.922177 2.374115 2.810533 5.082345 17 H 1.096874 2.170746 2.115980 3.347025 3.475342 18 H 2.182900 1.096932 3.482799 3.814242 2.137926 19 H 2.164334 2.872992 1.100948 2.063261 3.325405 20 H 3.507042 2.157324 3.880927 3.376098 1.098635 21 H 3.895244 3.473305 3.294968 2.004996 2.154682 22 H 2.087122 3.024304 2.587317 2.826883 3.311748 23 H 2.620273 1.947999 3.511699 4.273301 3.234731 24 H 3.900345 3.219571 4.123220 3.206511 1.948312 25 H 4.534347 3.679464 4.065455 3.402199 2.818386 26 H 3.445875 2.990592 2.884257 2.830420 2.862018 27 H 5.282890 5.063014 4.201704 3.696511 4.509957 28 H 3.841067 4.070635 5.329972 6.113439 5.241169 29 H 3.759541 4.570062 5.008561 6.071258 5.864922 30 H 2.687773 3.091554 4.128289 5.153105 4.531073 31 H 4.420076 5.769950 3.277380 3.786819 6.020508 32 H 4.036132 5.121971 2.652233 3.217380 5.361403 33 H 4.143324 5.148962 2.710567 2.554640 4.977124 6 7 8 9 10 6 C 0.000000 7 N 3.770228 0.000000 8 C 5.044684 1.351490 0.000000 9 O 5.839075 2.238103 1.236150 0.000000 10 O 3.084540 3.707108 4.470707 5.628555 0.000000 11 O 2.438076 3.015357 3.897129 4.414806 3.604087 12 O 3.609175 2.721826 3.810233 4.494248 4.434583 13 C 1.535118 4.910421 6.157049 7.091483 3.076035 14 O 2.403404 5.726856 7.044762 7.905751 4.371854 15 C 5.825345 2.492483 1.498168 2.352419 4.389137 16 C 4.140084 4.117355 5.209054 5.800064 5.416234 17 H 3.841501 2.073275 2.719519 3.908861 2.564142 18 H 3.475468 2.600444 3.042425 4.036008 2.052083 19 H 2.688698 3.382171 4.550711 5.559383 2.934545 20 H 2.182407 4.212072 5.129028 5.959649 2.534651 21 H 1.096702 4.460641 5.717357 6.352410 4.084841 22 H 3.643748 0.997721 1.983279 2.380769 4.337055 23 H 3.951482 3.790504 4.323086 5.533841 0.971556 24 H 2.577462 3.881726 4.785792 5.185195 4.310494 25 H 2.158394 5.630092 6.809406 7.735840 3.357671 26 H 2.187977 4.768725 5.931997 6.984384 2.426408 27 H 3.234824 6.455279 7.742075 8.670490 4.672319 28 H 6.370535 3.213729 2.121221 2.631818 4.832862 29 H 6.657244 3.175053 2.124493 2.681123 5.222768 30 H 5.443749 2.688748 2.203626 3.293570 3.547083 31 H 5.165926 4.577508 5.489252 5.927131 6.324547 32 H 4.338261 4.739248 5.832715 6.568717 5.322171 33 H 3.840667 4.485221 5.676553 6.178913 5.728072 11 12 13 14 15 11 O 0.000000 12 O 4.470633 0.000000 13 C 3.809837 4.305020 0.000000 14 O 4.828610 4.461829 1.428498 0.000000 15 C 4.801581 4.675887 6.696997 7.706328 0.000000 16 C 5.467854 1.424734 4.569221 4.266764 6.078247 17 H 4.065482 2.705493 4.356004 5.215958 2.763754 18 H 2.489446 4.537863 4.259946 5.545356 3.137800 19 H 4.259382 2.042584 2.746607 3.145185 5.013715 20 H 2.063704 5.196826 2.746179 4.075872 5.580347 21 H 2.578383 4.294959 2.121142 2.602048 6.639732 22 H 2.816718 2.647668 4.957955 5.625655 3.358774 23 H 4.283262 4.632762 3.943021 5.155368 3.939482 24 H 0.971764 5.043550 3.922148 4.807881 5.753961 25 H 4.031415 5.348525 1.099046 2.086296 7.279986 26 H 4.218135 4.149548 1.095026 2.076128 6.259016 27 H 5.647271 5.103457 1.939504 0.971240 8.277090 28 H 5.002736 5.646572 7.285618 8.395389 1.092461 29 H 5.787471 4.956307 7.480550 8.392384 1.093170 30 H 4.750528 4.553827 6.102629 7.163567 1.096487 31 H 6.267751 2.027914 5.659742 5.327278 6.371460 32 H 5.995708 2.091008 4.390696 3.972122 6.501816 33 H 5.269347 2.091344 4.344517 3.852687 6.696980 16 17 18 19 20 16 C 0.000000 17 H 3.973202 0.000000 18 H 5.805573 2.639869 0.000000 19 H 2.594700 2.323474 3.895886 0.000000 20 H 6.056644 4.270731 2.517959 4.108308 0.000000 21 H 4.654507 4.852127 4.249439 3.660866 2.572778 22 H 3.898139 2.904809 3.228716 3.649318 4.358859 23 H 5.687631 2.316694 2.262423 3.253466 3.422795 24 H 5.869539 4.951828 3.393489 4.830811 2.296577 25 H 5.658810 5.123524 4.529424 3.770938 2.534358 26 H 4.512517 3.770153 4.015288 2.257004 3.044632 27 H 4.827389 5.685339 6.110249 3.581381 4.644577 28 H 7.064858 3.673479 3.309124 5.895145 5.784039 29 H 6.286270 3.274458 4.182778 5.502393 6.595934 30 H 5.922154 2.154705 2.694381 4.461981 5.123240 31 H 1.091954 4.571035 6.565494 3.557656 7.034678 32 H 1.098018 4.109512 6.085007 2.390207 6.232290 33 H 1.093822 4.631409 6.058724 3.035402 5.918325 21 22 23 24 25 21 H 0.000000 22 H 4.126321 0.000000 23 H 4.983363 4.581301 0.000000 24 H 2.297168 3.522485 5.080422 0.000000 25 H 2.435642 5.694524 4.278320 4.002086 0.000000 26 H 3.053030 5.019450 3.160594 4.546577 1.769482 27 H 3.500513 6.445524 5.394397 5.655806 2.348555 28 H 7.117359 3.986266 4.397730 5.923441 7.744996 29 H 7.493933 3.973671 4.677754 6.730837 8.141806 30 H 6.362873 3.672008 2.962564 5.722230 6.653971 31 H 5.637371 4.320923 6.499988 6.688515 6.748232 32 H 4.950235 4.689532 5.555835 6.410793 5.482462 33 H 4.112087 4.066741 6.159211 5.495942 5.384241 26 27 28 29 30 26 H 0.000000 27 H 2.249454 0.000000 28 H 6.895331 8.978403 0.000000 29 H 6.980595 8.934286 1.769686 0.000000 30 H 5.536652 7.639425 1.763991 1.767360 0.000000 31 H 5.578259 5.863407 7.387386 6.412670 6.339137 32 H 4.173780 4.331566 7.512935 6.695535 6.174380 33 H 4.546930 4.516078 7.611473 7.017958 6.579544 31 32 33 31 H 0.000000 32 H 1.781303 0.000000 33 H 1.781070 1.786916 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711093 0.063466 -0.592399 2 6 0 -0.247493 -1.422510 -0.538438 3 6 0 0.486699 1.015410 -0.367633 4 8 0 1.270596 0.653238 0.762728 5 6 0 0.706353 -1.704989 0.628585 6 6 0 1.837587 -0.657079 0.729838 7 7 0 -1.780423 0.327524 0.335910 8 6 0 -3.110826 0.152036 0.175418 9 8 0 -3.883154 0.455084 1.091790 10 8 0 0.413809 -1.810378 -1.751522 11 8 0 -0.089283 -1.683604 1.815027 12 8 0 0.004978 2.316156 -0.179867 13 6 0 2.948740 -0.822126 -0.316435 14 8 0 3.928619 0.193476 -0.095082 15 6 0 -3.689962 -0.400707 -1.090909 16 6 0 1.018993 3.314251 -0.106067 17 1 0 -1.062196 0.281454 -1.608440 18 1 0 -1.122149 -2.073137 -0.416293 19 1 0 1.122139 0.995786 -1.266476 20 1 0 1.132348 -2.710278 0.506428 21 1 0 2.319433 -0.769928 1.708533 22 1 0 -1.516716 0.673998 1.233608 23 1 0 -0.236656 -1.706199 -2.465639 24 1 0 0.502716 -1.890689 2.557306 25 1 0 3.395395 -1.820392 -0.207501 26 1 0 2.554688 -0.746951 -1.335332 27 1 0 4.566424 0.119847 -0.823842 28 1 0 -4.303440 -1.271764 -0.849298 29 1 0 -4.335323 0.353422 -1.548972 30 1 0 -2.958353 -0.714214 -1.845060 31 1 0 0.506353 4.275657 -0.033523 32 1 0 1.645905 3.313480 -1.007525 33 1 0 1.653886 3.178934 0.774301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7411411 0.3830831 0.3160430 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1289.1551226839 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.225079321 A.U. after 12 cycles Convg = 0.6731D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013872849 RMS 0.002769635 Step number 3 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00228 0.00386 0.00429 0.01141 0.01187 Eigenvalues --- 0.01195 0.01300 0.01346 0.01379 0.01387 Eigenvalues --- 0.01652 0.02023 0.02169 0.02913 0.02963 Eigenvalues --- 0.03281 0.04328 0.04464 0.04555 0.04797 Eigenvalues --- 0.05134 0.05331 0.05427 0.05789 0.05887 Eigenvalues --- 0.06167 0.06612 0.07043 0.07180 0.07280 Eigenvalues --- 0.07418 0.07849 0.09063 0.09934 0.10304 Eigenvalues --- 0.10498 0.11312 0.11351 0.13662 0.14316 Eigenvalues --- 0.15775 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16162 Eigenvalues --- 0.16827 0.17260 0.18659 0.19719 0.20447 Eigenvalues --- 0.21711 0.22158 0.24262 0.25044 0.25284 Eigenvalues --- 0.25934 0.26225 0.27029 0.27144 0.27980 Eigenvalues --- 0.34163 0.34270 0.34301 0.34321 0.34373 Eigenvalues --- 0.34499 0.34594 0.34607 0.34639 0.34643 Eigenvalues --- 0.34827 0.34867 0.34956 0.36064 0.37908 Eigenvalues --- 0.38129 0.39117 0.40080 0.41110 0.41817 Eigenvalues --- 0.42558 0.45835 0.51126 0.51204 0.51314 Eigenvalues --- 0.58787 0.64723 0.987581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.600 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.06732 -2.06732 Cosine: 0.600 > 0.500 Length: 1.669 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.13565536 RMS(Int)= 0.00337636 Iteration 2 RMS(Cart)= 0.00659614 RMS(Int)= 0.00063772 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00063770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063770 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94334 -0.00152 -0.00623 0.00118 -0.00556 2.93778 R2 2.92232 -0.00187 -0.00625 -0.00699 -0.01385 2.90846 R3 2.72209 0.00670 0.00632 0.00237 0.00870 2.73079 R4 2.07279 0.00003 -0.00066 0.00073 0.00007 2.07286 R5 2.89786 -0.00204 -0.00369 0.01170 0.00826 2.90611 R6 2.71183 -0.00053 0.00102 -0.00580 -0.00478 2.70705 R7 2.07290 0.00052 0.00058 0.00047 0.00106 2.07396 R8 2.68805 -0.00294 -0.00675 0.00166 -0.00531 2.68274 R9 2.64511 -0.00973 -0.01170 -0.00481 -0.01651 2.62861 R10 2.08049 0.00161 0.00320 -0.00048 0.00272 2.08321 R11 2.69873 -0.00234 -0.00252 0.00124 -0.00082 2.69791 R12 2.92026 -0.00294 0.00170 -0.00214 0.00021 2.92047 R13 2.69982 -0.00115 -0.00025 -0.00349 -0.00374 2.69608 R14 2.07612 0.00118 0.00155 0.00083 0.00237 2.07849 R15 2.90095 -0.00271 -0.00399 -0.00046 -0.00445 2.89650 R16 2.07247 0.00069 0.00112 0.00021 0.00132 2.07379 R17 2.55395 0.01309 0.00785 0.00838 0.01623 2.57018 R18 1.88542 0.01387 0.00959 0.00699 0.01658 1.90200 R19 2.33598 -0.00804 -0.00567 -0.00264 -0.00831 2.32767 R20 2.83113 0.01230 0.01495 0.00930 0.02424 2.85537 R21 1.83597 -0.00183 -0.00190 -0.00017 -0.00207 1.83390 R22 1.83637 -0.00204 -0.00221 -0.00014 -0.00236 1.83401 R23 2.69236 -0.00117 -0.00073 0.00011 -0.00062 2.69173 R24 2.69947 -0.00113 -0.00062 -0.00406 -0.00468 2.69479 R25 2.07690 0.00182 0.00202 0.00203 0.00405 2.08095 R26 2.06930 0.00053 0.00056 -0.00036 0.00020 2.06950 R27 1.83538 -0.00229 -0.00221 -0.00075 -0.00295 1.83242 R28 2.06445 0.00055 0.00074 0.00071 0.00145 2.06590 R29 2.06579 0.00064 0.00086 0.00067 0.00153 2.06732 R30 2.07206 -0.00026 -0.00044 -0.00226 -0.00271 2.06935 R31 2.06349 0.00035 0.00069 -0.00036 0.00034 2.06383 R32 2.07495 0.00149 0.00198 0.00102 0.00300 2.07795 R33 2.06702 0.00031 0.00011 0.00055 0.00066 2.06769 A1 1.93019 -0.00178 -0.01443 -0.00956 -0.02699 1.90320 A2 1.95360 0.00298 0.00187 0.00632 0.00868 1.96228 A3 1.89333 -0.00119 0.00114 0.00480 0.00677 1.90010 A4 1.94817 -0.00175 -0.00908 -0.00269 -0.01103 1.93714 A5 1.83405 0.00125 0.01358 0.00351 0.01819 1.85224 A6 1.89959 0.00040 0.00860 -0.00223 0.00571 1.90530 A7 1.96844 -0.00001 -0.01273 0.00859 -0.00654 1.96190 A8 1.94522 0.00031 -0.00019 -0.00586 -0.00600 1.93923 A9 1.90964 -0.00111 -0.00820 0.00370 -0.00383 1.90582 A10 1.88272 -0.00242 -0.01210 -0.00193 -0.01372 1.86901 A11 1.87756 -0.00040 -0.00077 0.00174 0.00182 1.87937 A12 1.87681 0.00380 0.03708 -0.00677 0.03002 1.90683 A13 1.96667 0.00120 -0.01781 -0.00623 -0.02751 1.93916 A14 1.90178 -0.00245 -0.00587 0.00485 0.00016 1.90194 A15 1.89380 0.00007 0.00640 -0.00245 0.00429 1.89809 A16 1.89617 -0.00112 -0.00474 0.00435 0.00042 1.89659 A17 1.90304 0.00018 0.00767 0.00082 0.00930 1.91234 A18 1.90151 0.00219 0.01589 -0.00126 0.01415 1.91566 A19 2.01984 -0.00166 -0.00624 -0.00217 -0.01082 2.00902 A20 1.96090 0.00049 0.00244 0.00751 0.00814 1.96904 A21 1.85754 -0.00312 -0.01408 0.00727 -0.00605 1.85149 A22 1.90194 -0.00064 -0.01076 -0.00242 -0.01276 1.88918 A23 1.92102 0.00114 0.00549 0.00204 0.00776 1.92878 A24 1.92190 -0.00028 -0.00468 -0.00769 -0.01175 1.91015 A25 1.89861 0.00241 0.02223 -0.00670 0.01516 1.91377 A26 1.91034 0.00070 0.01135 0.00536 0.01555 1.92589 A27 1.98419 0.00025 -0.00345 0.00386 0.00112 1.98530 A28 1.82172 -0.00086 -0.00630 -0.00099 -0.00718 1.81454 A29 1.99577 -0.00120 -0.00574 0.00191 -0.00373 1.99204 A30 1.88633 0.00035 0.00174 -0.00442 -0.00221 1.88412 A31 1.85370 0.00079 0.00212 -0.00705 -0.00524 1.84846 A32 2.25291 0.00093 0.00041 0.00629 0.00668 2.25959 A33 2.03453 0.00082 0.00322 -0.00481 -0.00161 2.03292 A34 1.99558 -0.00175 -0.00362 -0.00167 -0.00531 1.99027 A35 2.08883 0.00628 0.00493 0.00960 0.01453 2.10336 A36 2.12800 -0.01195 -0.01982 -0.01003 -0.02985 2.09814 A37 2.06636 0.00567 0.01488 0.00043 0.01532 2.08167 A38 1.85858 0.00279 0.00738 0.00591 0.01329 1.87187 A39 1.86699 0.00254 0.00762 0.00322 0.01084 1.87783 A40 1.99656 -0.00387 -0.00461 -0.00232 -0.00693 1.98963 A41 1.89068 -0.00488 -0.00859 -0.00373 -0.01236 1.87833 A42 1.90103 -0.00187 -0.01297 -0.00036 -0.01340 1.88763 A43 1.94585 -0.00014 0.00067 -0.00089 -0.00018 1.94567 A44 1.93011 0.00300 0.00478 0.00439 0.00889 1.93900 A45 1.92007 0.00416 0.01877 0.00113 0.01987 1.93994 A46 1.87636 -0.00020 -0.00249 -0.00040 -0.00309 1.87327 A47 1.85489 0.00285 0.00848 0.00371 0.01219 1.86708 A48 1.90108 -0.00214 -0.00732 -0.00201 -0.00940 1.89168 A49 1.90485 -0.00118 -0.00418 -0.00319 -0.00745 1.89739 A50 2.01409 0.00118 0.00435 0.00129 0.00565 2.01974 A51 1.88725 -0.00035 -0.00493 -0.00366 -0.00876 1.87849 A52 1.87426 0.00164 0.00721 0.00430 0.01153 1.88579 A53 1.87858 0.00084 0.00460 0.00304 0.00764 1.88622 A54 1.86095 -0.00179 -0.00208 -0.00145 -0.00353 1.85742 A55 1.94264 -0.00060 -0.00350 0.00085 -0.00266 1.93998 A56 1.94780 -0.00030 -0.00047 -0.00171 -0.00218 1.94561 A57 1.89991 0.00125 0.00337 0.00084 0.00420 1.90411 A58 1.90493 0.00176 0.00572 0.00208 0.00780 1.91273 A59 1.90635 -0.00024 -0.00263 -0.00052 -0.00317 1.90318 D1 0.77730 0.00022 0.06898 0.00123 0.06957 0.84687 D2 -1.34351 0.00315 0.09435 0.00186 0.09614 -1.24737 D3 2.86629 -0.00104 0.05384 0.01150 0.06508 2.93137 D4 -1.40687 0.00165 0.09069 0.00729 0.09762 -1.30925 D5 2.75551 0.00458 0.11606 0.00793 0.12420 2.87970 D6 0.68212 0.00039 0.07554 0.01756 0.09314 0.77525 D7 2.78008 0.00009 0.07812 0.00298 0.08041 2.86049 D8 0.65927 0.00302 0.10350 0.00362 0.10699 0.76625 D9 -1.41412 -0.00118 0.06298 0.01325 0.07593 -1.33820 D10 -0.84991 -0.00257 -0.08723 -0.03370 -0.12053 -0.97044 D11 -2.95584 -0.00024 -0.06513 -0.03851 -0.10379 -3.05963 D12 1.25919 -0.00152 -0.08450 -0.03834 -0.12342 1.13577 D13 1.33734 -0.00132 -0.10283 -0.03463 -0.13680 1.20054 D14 -0.76860 0.00101 -0.08072 -0.03944 -0.12006 -0.88866 D15 -2.83675 -0.00027 -0.10010 -0.03926 -0.13969 -2.97644 D16 -2.88965 -0.00099 -0.08917 -0.03660 -0.12501 -3.01466 D17 1.28760 0.00133 -0.06707 -0.04140 -0.10827 1.17934 D18 -0.78055 0.00005 -0.08644 -0.04123 -0.12790 -0.90845 D19 -1.48424 -0.00106 -0.01517 -0.02350 -0.03993 -1.52417 D20 1.63640 -0.00122 -0.01501 -0.03535 -0.05161 1.58479 D21 2.62473 0.00037 0.00959 -0.01364 -0.00278 2.62195 D22 -0.53781 0.00020 0.00976 -0.02549 -0.01447 -0.55228 D23 0.60833 -0.00041 -0.00699 -0.01504 -0.02203 0.58630 D24 -2.55421 -0.00057 -0.00682 -0.02689 -0.03372 -2.58793 D25 -0.83224 0.00064 -0.00879 0.03365 0.02533 -0.80691 D26 1.27143 0.00030 -0.00979 0.04529 0.03569 1.30713 D27 -2.96708 0.00112 0.00318 0.04011 0.04379 -2.92329 D28 1.32361 -0.00070 -0.02670 0.03052 0.00396 1.32757 D29 -2.85590 -0.00105 -0.02770 0.04216 0.01433 -2.84157 D30 -0.81123 -0.00022 -0.01473 0.03699 0.02242 -0.78881 D31 -2.93966 0.00230 0.01008 0.02254 0.03290 -2.90676 D32 -0.83598 0.00196 0.00908 0.03418 0.04326 -0.79272 D33 1.20869 0.00278 0.02205 0.02900 0.05135 1.26005 D34 -1.06697 -0.00104 -0.01746 0.00064 -0.01792 -1.08489 D35 3.04633 0.00046 0.00744 -0.00498 0.00339 3.04972 D36 1.02592 0.00021 -0.00454 -0.00258 -0.00696 1.01896 D37 1.02983 0.00208 0.04066 0.03408 0.07336 1.10319 D38 3.13898 -0.00101 0.01803 0.03918 0.05659 -3.08762 D39 -1.07398 0.00108 0.03873 0.04065 0.07938 -0.99460 D40 -3.02881 0.00005 0.00252 0.00024 0.00159 -3.02722 D41 1.10569 0.00081 0.03143 0.00212 0.03488 1.14058 D42 -0.96550 -0.00002 0.01594 -0.00065 0.01513 -0.95038 D43 -1.04353 0.00031 0.01984 0.00608 0.02671 -1.01682 D44 1.21195 -0.00052 0.01893 0.01641 0.03601 1.24796 D45 -3.05914 0.00003 0.01591 0.00926 0.02597 -3.03317 D46 0.92463 -0.00071 -0.03355 -0.04166 -0.07492 0.84971 D47 -1.32449 -0.00067 -0.03398 -0.05315 -0.08697 -1.41146 D48 2.89856 -0.00118 -0.03434 -0.04243 -0.07666 2.82191 D49 -1.14201 0.00214 -0.02109 -0.05694 -0.07777 -1.21978 D50 2.89206 0.00217 -0.02152 -0.06843 -0.08982 2.80223 D51 0.83193 0.00167 -0.02188 -0.05770 -0.07951 0.75242 D52 3.04812 -0.00139 -0.04903 -0.04507 -0.09398 2.95414 D53 0.79900 -0.00135 -0.04946 -0.05656 -0.10603 0.69296 D54 -1.26113 -0.00186 -0.04982 -0.04583 -0.09572 -1.35685 D55 3.10996 0.00028 0.01336 0.00311 0.01714 3.12710 D56 -1.04405 -0.00039 0.01084 0.01785 0.02774 -1.01631 D57 1.06307 0.00147 0.02200 0.00545 0.02773 1.09080 D58 0.94403 0.00075 0.04410 0.00813 0.05257 0.99660 D59 3.04437 0.00040 0.03697 0.01102 0.04845 3.09282 D60 -1.17110 -0.00111 0.02599 0.00976 0.03617 -1.13492 D61 -3.12770 0.00090 0.05195 0.02082 0.07224 -3.05546 D62 -1.02736 0.00055 0.04483 0.02371 0.06812 -0.95924 D63 1.04035 -0.00097 0.03384 0.02244 0.05585 1.09620 D64 -1.04908 0.00117 0.05221 0.01164 0.06383 -0.98525 D65 1.05126 0.00082 0.04508 0.01453 0.05971 1.11097 D66 3.11897 -0.00069 0.03410 0.01327 0.04744 -3.11678 D67 -3.12589 -0.00044 -0.00259 -0.01085 -0.01344 -3.13933 D68 0.01312 -0.00056 -0.00623 -0.00995 -0.01617 -0.00305 D69 0.03626 -0.00030 -0.00282 0.00082 -0.00202 0.03424 D70 -3.10791 -0.00042 -0.00646 0.00171 -0.00475 -3.11266 D71 2.17871 0.00131 0.00962 0.00657 0.01611 2.19483 D72 -2.04754 -0.00101 -0.00304 -0.00081 -0.00377 -2.05131 D73 0.06984 -0.00001 0.00280 0.00161 0.00441 0.07425 D74 -0.96543 0.00119 0.00603 0.00747 0.01341 -0.95201 D75 1.09150 -0.00113 -0.00663 0.00009 -0.00647 1.08504 D76 -3.07430 -0.00012 -0.00080 0.00251 0.00171 -3.07259 D77 3.07127 -0.00021 -0.00192 0.00773 0.00581 3.07708 D78 1.00154 -0.00030 -0.00278 0.00712 0.00435 1.00589 D79 -1.13324 0.00065 0.00348 0.00840 0.01186 -1.12138 D80 -3.04238 -0.00116 -0.01508 -0.00450 -0.01960 -3.06198 D81 1.15869 0.00236 0.00328 -0.00435 -0.00088 1.15781 D82 -0.91140 -0.00186 -0.00806 -0.00728 -0.01551 -0.92691 Item Value Threshold Converged? Maximum Force 0.013873 0.002500 NO RMS Force 0.002770 0.001667 NO Maximum Displacement 0.536868 0.010000 NO RMS Displacement 0.136229 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554605 0.000000 3 C 1.539093 2.519355 0.000000 4 O 2.440855 2.873286 1.419644 0.000000 5 C 2.569929 1.537850 2.895486 2.441490 0.000000 6 C 2.951984 2.568404 2.402855 1.427673 1.545444 7 N 1.445070 2.493868 2.459758 2.979165 3.173561 8 C 2.537026 3.384164 3.737800 4.336998 4.232974 9 O 3.629255 4.434366 4.643946 5.031310 5.033530 10 O 2.464345 1.432509 3.047253 3.576065 2.389893 11 O 3.049115 2.369827 3.579735 2.967769 1.426706 12 O 2.386586 3.739794 1.390998 2.283490 4.173721 13 C 3.835586 3.316864 3.079782 2.479963 2.583587 14 O 4.748838 4.561464 3.608578 2.841491 3.794304 15 C 3.044917 3.672427 4.444840 5.311510 4.886484 16 C 3.698553 4.879574 2.361227 2.814492 5.079882 17 H 1.096910 2.173230 2.123635 3.343504 3.487428 18 H 2.177892 1.097491 3.462000 3.808665 2.143510 19 H 2.162170 2.778482 1.102388 2.068578 3.243470 20 H 3.494673 2.152602 3.835820 3.375474 1.099889 21 H 3.857282 3.472698 3.282567 1.999691 2.153640 22 H 2.097190 3.016281 2.578939 2.660098 3.223148 23 H 2.627947 1.954069 3.418464 4.230326 3.232836 24 H 3.902245 3.221592 4.178506 3.272694 1.953040 25 H 4.557837 3.696636 4.050439 3.397150 2.770977 26 H 3.549989 3.086180 2.877018 2.813431 2.880394 27 H 5.402505 5.156754 4.271510 3.708067 4.507766 28 H 3.833627 4.117415 5.311467 6.035644 5.236445 29 H 3.753300 4.611449 4.985533 5.972928 5.854330 30 H 2.664768 3.132020 4.092310 5.090891 4.541742 31 H 4.404902 5.735418 3.264047 3.782539 6.030221 32 H 4.017250 5.043940 2.639805 3.235105 5.321055 33 H 4.121711 5.115868 2.691236 2.552449 4.982301 6 7 8 9 10 6 C 0.000000 7 N 3.666201 0.000000 8 C 4.957125 1.360079 0.000000 9 O 5.708413 2.251276 1.231750 0.000000 10 O 3.083551 3.727318 4.561257 5.703572 0.000000 11 O 2.443158 2.967158 3.813632 4.310657 3.589137 12 O 3.593660 2.758223 3.836182 4.557460 4.316113 13 C 1.532763 4.880866 6.165980 7.045770 3.136401 14 O 2.388761 5.688135 7.035016 7.825174 4.445224 15 C 5.786624 2.490247 1.510997 2.370722 4.516952 16 C 4.113819 4.140784 5.230888 5.858678 5.255565 17 H 3.879360 2.081400 2.736908 3.928114 2.597359 18 H 3.481836 2.639323 3.110004 4.104213 2.072053 19 H 2.649806 3.391442 4.588690 5.598586 2.746516 20 H 2.174815 4.182897 5.130471 5.940880 2.500837 21 H 1.097402 4.291503 5.545034 6.116642 4.095182 22 H 3.468286 1.006497 1.994472 2.399858 4.317635 23 H 3.954629 3.863056 4.482955 5.685556 0.970459 24 H 2.579823 3.802367 4.667540 5.027266 4.303158 25 H 2.147960 5.565776 6.781815 7.649288 3.401319 26 H 2.185843 4.813552 6.037290 7.044384 2.518185 27 H 3.227650 6.462811 7.793969 8.648304 4.788160 28 H 6.337315 3.214870 2.126092 2.641905 4.979482 29 H 6.616021 3.172540 2.130854 2.694612 5.357100 30 H 5.446015 2.678568 2.217771 3.308046 3.692446 31 H 5.140531 4.622982 5.528442 6.023543 6.167952 32 H 4.307438 4.766597 5.873688 6.643735 5.113363 33 H 3.804803 4.469395 5.654639 6.177142 5.581455 11 12 13 14 15 11 O 0.000000 12 O 4.591535 0.000000 13 C 3.795683 4.275407 0.000000 14 O 4.799413 4.474105 1.426023 0.000000 15 C 4.722091 4.633236 6.777514 7.781932 0.000000 16 C 5.594475 1.424404 4.485351 4.233047 6.039884 17 H 4.060771 2.656059 4.499543 5.399563 2.738124 18 H 2.469188 4.536296 4.309962 5.594774 3.185846 19 H 4.249800 2.046204 2.732116 3.251892 5.036225 20 H 2.073803 5.174207 2.691280 4.012344 5.610929 21 H 2.553455 4.281916 2.115606 2.550857 6.532310 22 H 2.764863 2.742372 4.837074 5.479129 3.369329 23 H 4.281013 4.509863 4.010416 5.246564 4.136988 24 H 0.970518 5.159593 3.884992 4.739562 5.657819 25 H 3.955836 5.311249 1.101190 2.092034 7.330920 26 H 4.239865 4.089486 1.095130 2.088019 6.435599 27 H 5.625200 5.114424 1.944553 0.969677 8.428906 28 H 4.910665 5.620885 7.368632 8.464503 1.093229 29 H 5.710337 4.898239 7.570598 8.482095 1.093978 30 H 4.690596 4.470901 6.233855 7.301827 1.095055 31 H 6.416828 2.025162 5.576612 5.281875 6.328103 32 H 6.076163 2.090086 4.303275 3.988427 6.486977 33 H 5.411054 2.089813 4.220884 3.737758 6.638122 16 17 18 19 20 16 C 0.000000 17 H 3.937768 0.000000 18 H 5.787966 2.609477 0.000000 19 H 2.586401 2.383071 3.810681 0.000000 20 H 6.004763 4.273350 2.534735 3.962792 0.000000 21 H 4.652457 4.858294 4.239729 3.640294 2.601439 22 H 3.965136 2.924621 3.267497 3.646857 4.291624 23 H 5.517950 2.356263 2.293722 3.079514 3.395244 24 H 5.999974 4.948425 3.383581 4.820583 2.326264 25 H 5.582116 5.230070 4.535595 3.721473 2.433242 26 H 4.361709 3.970633 4.112242 2.199172 2.997810 27 H 4.763277 5.927521 6.195080 3.701632 4.582277 28 H 7.040689 3.644887 3.367730 5.906229 5.832182 29 H 6.235876 3.262594 4.230043 5.551907 6.625504 30 H 5.844888 2.108133 2.724477 4.469896 5.169799 31 H 1.092132 4.516397 6.560676 3.554170 6.999269 32 H 1.099605 4.093208 6.023721 2.379097 6.122955 33 H 1.094174 4.598514 6.053867 3.011122 5.880870 21 22 23 24 25 21 H 0.000000 22 H 3.869330 0.000000 23 H 4.992522 4.620470 0.000000 24 H 2.272949 3.417644 5.082779 0.000000 25 H 2.442619 5.539818 4.326236 3.908309 0.000000 26 H 3.048922 4.975848 3.262356 4.542716 1.769289 27 H 3.455646 6.336231 5.535049 5.586301 2.363042 28 H 7.013198 4.000045 4.613622 5.815419 7.796790 29 H 7.377260 3.982898 4.884400 6.631296 8.206324 30 H 6.313864 3.672268 3.173152 5.659346 6.761442 31 H 5.630983 4.432762 6.330581 6.841869 6.672368 32 H 4.956984 4.746681 5.333333 6.498075 5.394882 33 H 4.106461 4.074442 6.007995 5.645467 5.283107 26 27 28 29 30 26 H 0.000000 27 H 2.279045 0.000000 28 H 7.078508 9.124107 0.000000 29 H 7.171216 9.108982 1.765322 0.000000 30 H 5.756303 7.857822 1.770894 1.771778 0.000000 31 H 5.433663 5.786975 7.363620 6.347105 6.243193 32 H 3.992607 4.312612 7.500515 6.689919 6.116496 33 H 4.357268 4.356291 7.570647 6.939150 6.500090 31 32 33 31 H 0.000000 32 H 1.785413 0.000000 33 H 1.786432 1.786481 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733997 0.103235 0.633654 2 6 0 0.252690 -1.372650 0.716732 3 6 0 -0.480445 1.014014 0.379839 4 8 0 -1.188245 0.610138 -0.782612 5 6 0 -0.674718 -1.753367 -0.449437 6 6 0 -1.766976 -0.693335 -0.717206 7 7 0 1.746746 0.296758 -0.378825 8 6 0 3.097009 0.161328 -0.287919 9 8 0 3.814054 0.372435 -1.266943 10 8 0 -0.474454 -1.610791 1.927778 11 8 0 0.167307 -1.903026 -1.591404 12 8 0 -0.036556 2.319900 0.199557 13 6 0 -2.974304 -0.786257 0.222520 14 8 0 -3.937641 0.169095 -0.216599 15 6 0 3.734161 -0.244103 1.020812 16 6 0 -1.084492 3.279774 0.102625 17 1 0 1.138665 0.399822 1.609099 18 1 0 1.124056 -2.038923 0.680832 19 1 0 -1.149128 0.965136 1.254901 20 1 0 -1.149688 -2.716420 -0.211340 21 1 0 -2.159351 -0.859944 -1.728431 22 1 0 1.420544 0.544008 -1.298334 23 1 0 0.135550 -1.452040 2.665670 24 1 0 -0.395889 -2.157128 -2.339833 25 1 0 -3.376230 -1.809835 0.164530 26 1 0 -2.686582 -0.607285 1.263912 27 1 0 -4.664251 0.154076 0.425341 28 1 0 4.360563 -1.122048 0.841970 29 1 0 4.387416 0.565693 1.358860 30 1 0 3.040100 -0.482429 1.833601 31 1 0 -0.602369 4.257175 0.031928 32 1 0 -1.725755 3.258689 0.995636 33 1 0 -1.702134 3.110320 -0.784517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7422689 0.3833439 0.3181906 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1290.6589126997 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.229102624 A.U. after 15 cycles Convg = 0.7238D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006284429 RMS 0.001327278 Step number 4 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.67D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00234 0.00402 0.00465 0.01140 0.01189 Eigenvalues --- 0.01202 0.01299 0.01346 0.01378 0.01387 Eigenvalues --- 0.01631 0.02024 0.02162 0.02861 0.02974 Eigenvalues --- 0.03370 0.04359 0.04504 0.04580 0.04793 Eigenvalues --- 0.05207 0.05436 0.05534 0.05837 0.05893 Eigenvalues --- 0.06199 0.06613 0.06940 0.07141 0.07256 Eigenvalues --- 0.07359 0.07951 0.08931 0.09973 0.10262 Eigenvalues --- 0.10514 0.10927 0.11285 0.13608 0.14223 Eigenvalues --- 0.15733 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16018 0.16211 Eigenvalues --- 0.16657 0.17149 0.18749 0.19578 0.20330 Eigenvalues --- 0.21741 0.22240 0.24727 0.25048 0.25259 Eigenvalues --- 0.26027 0.26359 0.27042 0.27188 0.27998 Eigenvalues --- 0.34195 0.34265 0.34301 0.34327 0.34374 Eigenvalues --- 0.34515 0.34596 0.34607 0.34639 0.34643 Eigenvalues --- 0.34824 0.34849 0.34978 0.36123 0.37912 Eigenvalues --- 0.38332 0.39488 0.40170 0.41123 0.41810 Eigenvalues --- 0.42676 0.46352 0.51174 0.51227 0.51344 Eigenvalues --- 0.59306 0.64665 0.986641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.430 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07284439 RMS(Int)= 0.00124864 Iteration 2 RMS(Cart)= 0.00206534 RMS(Int)= 0.00013820 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00013820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013820 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93778 -0.00015 0.00000 0.00052 0.00032 2.93809 R2 2.90846 -0.00080 0.00000 -0.00921 -0.00937 2.89909 R3 2.73079 0.00226 0.00000 0.00456 0.00456 2.73535 R4 2.07286 -0.00043 0.00000 -0.00207 -0.00207 2.07079 R5 2.90611 -0.00181 0.00000 -0.00097 -0.00083 2.90528 R6 2.70705 -0.00044 0.00000 -0.00525 -0.00525 2.70180 R7 2.07396 0.00035 0.00000 0.00147 0.00147 2.07542 R8 2.68274 0.00040 0.00000 0.00508 0.00493 2.68767 R9 2.62861 -0.00354 0.00000 -0.01079 -0.01079 2.61782 R10 2.08321 0.00044 0.00000 0.00099 0.00099 2.08420 R11 2.69791 -0.00023 0.00000 0.00159 0.00178 2.69969 R12 2.92047 -0.00133 0.00000 -0.00278 -0.00258 2.91789 R13 2.69608 -0.00092 0.00000 -0.00497 -0.00497 2.69111 R14 2.07849 0.00059 0.00000 0.00234 0.00234 2.08083 R15 2.89650 -0.00081 0.00000 -0.00135 -0.00135 2.89515 R16 2.07379 0.00028 0.00000 0.00101 0.00101 2.07480 R17 2.57018 0.00621 0.00000 0.01466 0.01466 2.58484 R18 1.90200 0.00585 0.00000 0.01292 0.01292 1.91492 R19 2.32767 -0.00628 0.00000 -0.01244 -0.01244 2.31523 R20 2.85537 0.00605 0.00000 0.02350 0.02350 2.87887 R21 1.83390 -0.00080 0.00000 -0.00164 -0.00164 1.83226 R22 1.83401 -0.00084 0.00000 -0.00173 -0.00173 1.83228 R23 2.69173 -0.00017 0.00000 0.00108 0.00108 2.69281 R24 2.69479 -0.00144 0.00000 -0.00796 -0.00796 2.68683 R25 2.08095 0.00066 0.00000 0.00283 0.00283 2.08377 R26 2.06950 0.00096 0.00000 0.00353 0.00353 2.07303 R27 1.83242 -0.00075 0.00000 -0.00160 -0.00160 1.83082 R28 2.06590 0.00026 0.00000 0.00138 0.00138 2.06728 R29 2.06732 0.00032 0.00000 0.00149 0.00149 2.06881 R30 2.06935 -0.00057 0.00000 -0.00463 -0.00463 2.06473 R31 2.06383 0.00006 0.00000 -0.00018 -0.00018 2.06365 R32 2.07795 0.00067 0.00000 0.00264 0.00264 2.08059 R33 2.06769 0.00010 0.00000 0.00039 0.00039 2.06808 A1 1.90320 -0.00075 0.00000 -0.01547 -0.01608 1.88712 A2 1.96228 0.00147 0.00000 0.01040 0.01025 1.97253 A3 1.90010 -0.00062 0.00000 -0.00030 -0.00005 1.90005 A4 1.93714 -0.00099 0.00000 -0.01658 -0.01626 1.92088 A5 1.85224 0.00057 0.00000 0.01707 0.01723 1.86948 A6 1.90530 0.00026 0.00000 0.00558 0.00548 1.91078 A7 1.96190 0.00080 0.00000 -0.00248 -0.00305 1.95885 A8 1.93923 -0.00010 0.00000 -0.00585 -0.00611 1.93312 A9 1.90582 -0.00043 0.00000 0.00027 0.00038 1.90619 A10 1.86901 -0.00170 0.00000 -0.02385 -0.02376 1.84525 A11 1.87937 -0.00083 0.00000 -0.00566 -0.00544 1.87393 A12 1.90683 0.00230 0.00000 0.03881 0.03876 1.94560 A13 1.93916 0.00018 0.00000 -0.02209 -0.02270 1.91647 A14 1.90194 -0.00021 0.00000 0.00781 0.00795 1.90989 A15 1.89809 -0.00029 0.00000 -0.00107 -0.00108 1.89701 A16 1.89659 -0.00053 0.00000 -0.00165 -0.00135 1.89524 A17 1.91234 -0.00004 0.00000 0.00445 0.00442 1.91676 A18 1.91566 0.00091 0.00000 0.01295 0.01283 1.92850 A19 2.00902 -0.00121 0.00000 -0.00848 -0.00891 2.00011 A20 1.96904 -0.00041 0.00000 -0.01121 -0.01133 1.95771 A21 1.85149 -0.00138 0.00000 -0.00466 -0.00445 1.84704 A22 1.88918 -0.00051 0.00000 -0.01770 -0.01790 1.87128 A23 1.92878 0.00102 0.00000 0.01849 0.01834 1.94712 A24 1.91015 0.00020 0.00000 -0.00635 -0.00669 1.90346 A25 1.91377 0.00107 0.00000 0.02196 0.02189 1.93566 A26 1.92589 0.00105 0.00000 0.01070 0.01057 1.93646 A27 1.98530 -0.00015 0.00000 -0.00711 -0.00699 1.97831 A28 1.81454 -0.00054 0.00000 0.00051 0.00044 1.81498 A29 1.99204 -0.00139 0.00000 -0.01315 -0.01319 1.97884 A30 1.88412 0.00022 0.00000 0.00512 0.00517 1.88929 A31 1.84846 0.00090 0.00000 0.00573 0.00576 1.85422 A32 2.25959 0.00131 0.00000 0.01254 0.01243 2.27202 A33 2.03292 -0.00053 0.00000 -0.00956 -0.00967 2.02325 A34 1.99027 -0.00078 0.00000 -0.00371 -0.00382 1.98646 A35 2.10336 0.00206 0.00000 0.00784 0.00784 2.11120 A36 2.09814 -0.00493 0.00000 -0.02337 -0.02337 2.07477 A37 2.08167 0.00286 0.00000 0.01553 0.01553 2.09720 A38 1.87187 0.00130 0.00000 0.01230 0.01230 1.88417 A39 1.87783 0.00102 0.00000 0.00837 0.00837 1.88620 A40 1.98963 -0.00151 0.00000 -0.00452 -0.00452 1.98510 A41 1.87833 -0.00150 0.00000 -0.00513 -0.00513 1.87319 A42 1.88763 -0.00092 0.00000 -0.01159 -0.01161 1.87602 A43 1.94567 -0.00018 0.00000 -0.00138 -0.00139 1.94428 A44 1.93900 0.00112 0.00000 0.00777 0.00771 1.94671 A45 1.93994 0.00157 0.00000 0.01490 0.01489 1.95483 A46 1.87327 -0.00013 0.00000 -0.00507 -0.00516 1.86810 A47 1.86708 0.00155 0.00000 0.01361 0.01361 1.88069 A48 1.89168 -0.00102 0.00000 -0.00921 -0.00925 1.88243 A49 1.89739 -0.00055 0.00000 -0.00660 -0.00665 1.89075 A50 2.01974 0.00016 0.00000 0.00137 0.00138 2.02111 A51 1.87849 -0.00018 0.00000 -0.00817 -0.00828 1.87021 A52 1.88579 0.00094 0.00000 0.01199 0.01199 1.89778 A53 1.88622 0.00064 0.00000 0.00991 0.00991 1.89613 A54 1.85742 -0.00060 0.00000 -0.00096 -0.00096 1.85645 A55 1.93998 -0.00038 0.00000 -0.00362 -0.00363 1.93635 A56 1.94561 -0.00016 0.00000 -0.00211 -0.00212 1.94349 A57 1.90411 0.00048 0.00000 0.00281 0.00281 1.90692 A58 1.91273 0.00079 0.00000 0.00729 0.00728 1.92001 A59 1.90318 -0.00010 0.00000 -0.00300 -0.00302 1.90016 D1 0.84687 0.00031 0.00000 0.05280 0.05280 0.89967 D2 -1.24737 0.00201 0.00000 0.08910 0.08913 -1.15824 D3 2.93137 -0.00051 0.00000 0.04432 0.04433 2.97570 D4 -1.30925 0.00111 0.00000 0.07810 0.07815 -1.23109 D5 2.87970 0.00281 0.00000 0.11440 0.11449 2.99419 D6 0.77525 0.00029 0.00000 0.06962 0.06968 0.84494 D7 2.86049 0.00026 0.00000 0.06453 0.06450 2.92499 D8 0.76625 0.00195 0.00000 0.10083 0.10084 0.86709 D9 -1.33820 -0.00056 0.00000 0.05605 0.05604 -1.28216 D10 -0.97044 -0.00071 0.00000 -0.06049 -0.06039 -1.03082 D11 -3.05963 -0.00003 0.00000 -0.04984 -0.04985 -3.10948 D12 1.13577 -0.00084 0.00000 -0.06944 -0.06952 1.06625 D13 1.20054 -0.00004 0.00000 -0.06943 -0.06919 1.13135 D14 -0.88866 0.00064 0.00000 -0.05878 -0.05865 -0.94731 D15 -2.97644 -0.00017 0.00000 -0.07838 -0.07832 -3.05476 D16 -3.01466 0.00008 0.00000 -0.06152 -0.06131 -3.07597 D17 1.17934 0.00076 0.00000 -0.05087 -0.05078 1.12856 D18 -0.90845 -0.00005 0.00000 -0.07047 -0.07045 -0.97889 D19 -1.52417 -0.00054 0.00000 -0.03544 -0.03576 -1.55993 D20 1.58479 -0.00091 0.00000 -0.06520 -0.06548 1.51931 D21 2.62195 0.00010 0.00000 -0.01066 -0.01041 2.61154 D22 -0.55228 -0.00027 0.00000 -0.04042 -0.04014 -0.59241 D23 0.58630 -0.00018 0.00000 -0.02519 -0.02517 0.56113 D24 -2.58793 -0.00055 0.00000 -0.05495 -0.05489 -2.64282 D25 -0.80691 0.00037 0.00000 -0.00753 -0.00735 -0.81426 D26 1.30713 0.00047 0.00000 0.00558 0.00563 1.31276 D27 -2.92329 0.00074 0.00000 0.01991 0.01990 -2.90339 D28 1.32757 -0.00041 0.00000 -0.03265 -0.03248 1.29509 D29 -2.84157 -0.00032 0.00000 -0.01954 -0.01949 -2.86107 D30 -0.78881 -0.00004 0.00000 -0.00521 -0.00522 -0.79403 D31 -2.90676 0.00096 0.00000 -0.00259 -0.00239 -2.90915 D32 -0.79272 0.00106 0.00000 0.01052 0.01059 -0.78213 D33 1.26005 0.00133 0.00000 0.02485 0.02486 1.28491 D34 -1.08489 -0.00041 0.00000 -0.01912 -0.01930 -1.10419 D35 3.04972 -0.00022 0.00000 0.00334 0.00327 3.05299 D36 1.01896 0.00050 0.00000 0.00290 0.00315 1.02211 D37 1.10319 0.00029 0.00000 0.03296 0.03278 1.13597 D38 -3.08762 -0.00020 0.00000 0.02803 0.02803 -3.05958 D39 -0.99460 0.00056 0.00000 0.04543 0.04553 -0.94907 D40 -3.02722 0.00005 0.00000 0.00355 0.00330 -3.02392 D41 1.14058 0.00028 0.00000 0.02674 0.02696 1.16753 D42 -0.95038 0.00011 0.00000 0.01462 0.01465 -0.93573 D43 -1.01682 0.00020 0.00000 0.00188 0.00207 -1.01475 D44 1.24796 -0.00092 0.00000 -0.01292 -0.01282 1.23514 D45 -3.03317 -0.00025 0.00000 -0.00916 -0.00903 -3.04220 D46 0.84971 -0.00025 0.00000 -0.01871 -0.01870 0.83100 D47 -1.41146 0.00020 0.00000 -0.00715 -0.00714 -1.41860 D48 2.82191 -0.00024 0.00000 -0.00989 -0.00987 2.81204 D49 -1.21978 0.00107 0.00000 -0.01808 -0.01803 -1.23781 D50 2.80223 0.00153 0.00000 -0.00652 -0.00646 2.79577 D51 0.75242 0.00109 0.00000 -0.00926 -0.00919 0.74323 D52 2.95414 -0.00104 0.00000 -0.05298 -0.05291 2.90123 D53 0.69296 -0.00058 0.00000 -0.04142 -0.04134 0.65162 D54 -1.35685 -0.00102 0.00000 -0.04416 -0.04407 -1.40092 D55 3.12710 0.00022 0.00000 0.01965 0.01962 -3.13646 D56 -1.01631 -0.00056 0.00000 0.01385 0.01366 -1.00266 D57 1.09080 0.00103 0.00000 0.03196 0.03219 1.12299 D58 0.99660 0.00021 0.00000 0.00556 0.00551 1.00212 D59 3.09282 0.00019 0.00000 0.00545 0.00542 3.09824 D60 -1.13492 -0.00063 0.00000 -0.00868 -0.00870 -1.14362 D61 -3.05546 0.00031 0.00000 0.00240 0.00240 -3.05306 D62 -0.95924 0.00029 0.00000 0.00230 0.00231 -0.95693 D63 1.09620 -0.00053 0.00000 -0.01184 -0.01181 1.08439 D64 -0.98525 0.00039 0.00000 0.00505 0.00505 -0.98020 D65 1.11097 0.00038 0.00000 0.00495 0.00497 1.11593 D66 -3.11678 -0.00045 0.00000 -0.00919 -0.00916 -3.12593 D67 -3.13933 -0.00021 0.00000 -0.01479 -0.01481 3.12904 D68 -0.00305 -0.00025 0.00000 -0.01567 -0.01570 -0.01875 D69 0.03424 0.00014 0.00000 0.01448 0.01451 0.04875 D70 -3.11266 0.00011 0.00000 0.01360 0.01362 -3.09904 D71 2.19483 0.00066 0.00000 0.02119 0.02115 2.21597 D72 -2.05131 -0.00041 0.00000 0.00288 0.00292 -2.04839 D73 0.07425 0.00011 0.00000 0.01169 0.01169 0.08594 D74 -0.95201 0.00062 0.00000 0.02029 0.02025 -0.93177 D75 1.08504 -0.00045 0.00000 0.00198 0.00202 1.08706 D76 -3.07259 0.00007 0.00000 0.01079 0.01079 -3.06180 D77 3.07708 -0.00003 0.00000 0.01573 0.01573 3.09282 D78 1.00589 -0.00004 0.00000 0.01491 0.01491 1.02080 D79 -1.12138 0.00046 0.00000 0.02279 0.02278 -1.09860 D80 -3.06198 -0.00053 0.00000 -0.02005 -0.02006 -3.08204 D81 1.15781 0.00085 0.00000 -0.00727 -0.00721 1.15060 D82 -0.92691 -0.00077 0.00000 -0.01588 -0.01593 -0.94283 Item Value Threshold Converged? Maximum Force 0.006284 0.002500 NO RMS Force 0.001327 0.001667 YES Maximum Displacement 0.224829 0.010000 NO RMS Displacement 0.073039 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554773 0.000000 3 C 1.534133 2.500974 0.000000 4 O 2.419700 2.861702 1.422251 0.000000 5 C 2.567079 1.537410 2.898632 2.450029 0.000000 6 C 2.936998 2.557203 2.399008 1.428615 1.544080 7 N 1.447485 2.504495 2.443771 2.898926 3.136897 8 C 2.553606 3.426171 3.731646 4.260634 4.210166 9 O 3.639665 4.461348 4.632010 4.930655 4.984221 10 O 2.457082 1.429731 2.965702 3.508571 2.366266 11 O 3.043492 2.363450 3.611050 3.004390 1.424074 12 O 2.384627 3.727234 1.385290 2.279909 4.183346 13 C 3.824223 3.295774 3.059074 2.474469 2.570752 14 O 4.729680 4.535271 3.585810 2.829140 3.778752 15 C 3.046002 3.723062 4.428377 5.254429 4.889525 16 C 3.693243 4.853019 2.353484 2.820978 5.081225 17 H 1.095817 2.172534 2.131609 3.339569 3.491008 18 H 2.178891 1.098267 3.451487 3.803219 2.139601 19 H 2.157415 2.721233 1.102913 2.074381 3.207437 20 H 3.482799 2.139679 3.814487 3.374937 1.101125 21 H 3.837870 3.466232 3.282567 2.001206 2.156705 22 H 2.098697 2.997700 2.562893 2.541769 3.139843 23 H 2.637233 1.959320 3.338528 4.169446 3.219064 24 H 3.890702 3.218957 4.206748 3.307272 1.955696 25 H 4.542303 3.670718 4.028068 3.389073 2.743867 26 H 3.541991 3.053379 2.851797 2.809985 2.859317 27 H 5.401563 5.143704 4.258255 3.702635 4.499157 28 H 3.840731 4.181746 5.304076 5.990438 5.251669 29 H 3.754766 4.660445 4.963308 5.902306 5.853908 30 H 2.656371 3.181453 4.071803 5.050294 4.557945 31 H 4.403710 5.716602 3.256659 3.778924 6.035075 32 H 4.008559 4.999988 2.636028 3.260215 5.312529 33 H 4.106767 5.082492 2.672253 2.546810 4.975222 6 7 8 9 10 6 C 0.000000 7 N 3.591819 0.000000 8 C 4.893945 1.367839 0.000000 9 O 5.609880 2.257515 1.225167 0.000000 10 O 3.025720 3.740269 4.641593 5.762859 0.000000 11 O 2.455274 2.923775 3.748941 4.223970 3.570175 12 O 3.585430 2.772755 3.845419 4.579912 4.231371 13 C 1.532047 4.821554 6.129665 6.972006 3.055982 14 O 2.380365 5.610749 6.972186 7.720365 4.354287 15 C 5.758414 2.490866 1.523434 2.386926 4.643931 16 C 4.102517 4.148193 5.237150 5.876993 5.133517 17 H 3.888021 2.086604 2.756141 3.945122 2.627724 18 H 3.471695 2.679132 3.184381 4.172041 2.097617 19 H 2.628748 3.384403 4.605003 5.605562 2.608032 20 H 2.169591 4.158085 5.130730 5.917450 2.457044 21 H 1.097938 4.198233 5.449250 5.975075 4.046377 22 H 3.335239 1.013332 2.004296 2.410986 4.280122 23 H 3.903526 3.923005 4.627474 5.816842 0.969593 24 H 2.596540 3.732698 4.569809 4.890982 4.286814 25 H 2.139725 5.501421 6.741595 7.566801 3.334406 26 H 2.185632 4.774036 6.029820 7.006441 2.416545 27 H 3.226243 6.406300 7.758673 8.568945 4.713100 28 H 6.320955 3.219667 2.130630 2.648279 5.132987 29 H 6.579659 3.170363 2.137402 2.710163 5.485468 30 H 5.441265 2.669765 2.227914 3.317083 3.836867 31 H 5.125622 4.643437 5.544224 6.061580 6.058841 32 H 4.306474 4.773320 5.888179 6.668074 4.966113 33 H 3.776459 4.455544 5.637580 6.165179 5.443612 11 12 13 14 15 11 O 0.000000 12 O 4.646930 0.000000 13 C 3.793907 4.239473 0.000000 14 O 4.802355 4.430187 1.421811 0.000000 15 C 4.668908 4.603963 6.781960 7.760588 0.000000 16 C 5.656137 1.424976 4.429857 4.170760 6.013024 17 H 4.039986 2.646269 4.526283 5.421282 2.727547 18 H 2.453008 4.538894 4.287229 5.568905 3.256246 19 H 4.241308 2.050689 2.691901 3.231114 5.049739 20 H 2.087945 5.159355 2.653590 3.977211 5.640212 21 H 2.573286 4.280625 2.119766 2.545370 6.478880 22 H 2.697482 2.796262 4.718246 5.342845 3.379918 23 H 4.277761 4.423973 3.924977 5.146876 4.330074 24 H 0.969601 5.209074 3.893925 4.751789 5.586348 25 H 3.931221 5.277150 1.102686 2.094904 7.339804 26 H 4.226886 4.046650 1.096999 2.096118 6.462958 27 H 5.629248 5.073092 1.949446 0.968828 8.440676 28 H 4.858123 5.602591 7.386460 8.455481 1.093959 29 H 5.654815 4.854410 7.571952 8.453360 1.094769 30 H 4.646747 4.422941 6.264455 7.310055 1.092606 31 H 6.483516 2.024869 5.520389 5.213179 6.299598 32 H 6.121564 2.089120 4.258271 3.955930 6.470214 33 H 5.477927 2.088999 4.136232 3.634821 6.600084 16 17 18 19 20 16 C 0.000000 17 H 3.934292 0.000000 18 H 5.777699 2.587298 0.000000 19 H 2.582504 2.419010 3.757296 0.000000 20 H 5.972860 4.266385 2.526733 3.885978 0.000000 21 H 4.655336 4.857955 4.235495 3.626832 2.618138 22 H 4.003056 2.939497 3.287981 3.626869 4.219638 23 H 5.387025 2.397457 2.334911 2.935554 3.354094 24 H 6.061727 4.928471 3.373252 4.815716 2.360407 25 H 5.529457 5.252198 4.503706 3.674035 2.381110 26 H 4.294464 4.007066 4.074652 2.149234 2.936963 27 H 4.690347 5.975204 6.180156 3.692740 4.546765 28 H 7.023446 3.633345 3.455385 5.920592 5.882793 29 H 6.195232 3.263067 4.298225 5.574654 6.651240 30 H 5.801197 2.081485 2.775718 4.480780 5.208206 31 H 1.092035 4.511393 6.561137 3.557802 6.973795 32 H 1.101002 4.094767 5.987830 2.378353 6.070889 33 H 1.094381 4.587758 6.041778 2.983538 5.842597 21 22 23 24 25 21 H 0.000000 22 H 3.709096 0.000000 23 H 4.950057 4.636830 0.000000 24 H 2.299670 3.307763 5.079608 0.000000 25 H 2.440080 5.409305 4.251442 3.896371 0.000000 26 H 3.053207 4.886013 3.149852 4.541479 1.768627 27 H 3.449987 6.217397 5.445519 5.596989 2.373712 28 H 6.971051 4.010648 4.834241 5.744156 7.819886 29 H 7.310411 3.994126 5.082382 6.552364 8.214598 30 H 6.290405 3.670715 3.380804 5.609240 6.800283 31 H 5.626454 4.497455 6.214824 6.905358 6.619039 32 H 4.974327 4.774901 5.163452 6.550514 5.348293 33 H 4.097021 4.079919 5.867020 5.713903 5.204273 26 27 28 29 30 26 H 0.000000 27 H 2.304929 0.000000 28 H 7.117089 9.148343 0.000000 29 H 7.202496 9.117360 1.761188 0.000000 30 H 5.805244 7.901348 1.777172 1.776778 0.000000 31 H 5.369586 5.707158 7.344545 6.300363 6.192489 32 H 3.927322 4.266785 7.489288 6.669286 6.082053 33 H 4.263294 4.235494 7.544729 6.883980 6.451661 31 32 33 31 H 0.000000 32 H 1.788260 0.000000 33 H 1.791101 1.785865 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731896 0.118770 0.664688 2 6 0 0.226883 -1.343937 0.815576 3 6 0 -0.479562 1.014477 0.375476 4 8 0 -1.127280 0.579807 -0.813777 5 6 0 -0.649961 -1.781746 -0.368948 6 6 0 -1.712020 -0.721027 -0.731010 7 7 0 1.722283 0.270682 -0.379950 8 6 0 3.084719 0.161420 -0.326930 9 8 0 3.768834 0.313357 -1.331886 10 8 0 -0.595640 -1.478783 1.977215 11 8 0 0.246586 -2.015081 -1.450495 12 8 0 -0.054354 2.320442 0.194689 13 6 0 -2.953278 -0.772861 0.165517 14 8 0 -3.887427 0.166951 -0.349910 15 6 0 3.746613 -0.146116 1.010294 16 6 0 -1.119717 3.258597 0.070497 17 1 0 1.155347 0.447772 1.620335 18 1 0 1.089828 -2.022254 0.853011 19 1 0 -1.177958 0.950086 1.226660 20 1 0 -1.157954 -2.712442 -0.071920 21 1 0 -2.062422 -0.920011 -1.752329 22 1 0 1.361127 0.437470 -1.311932 23 1 0 -0.048622 -1.287645 2.754613 24 1 0 -0.275448 -2.289869 -2.219974 25 1 0 -3.349046 -1.801253 0.124372 26 1 0 -2.699385 -0.567898 1.212864 27 1 0 -4.652913 0.178689 0.243825 28 1 0 4.395370 -1.015905 0.871270 29 1 0 4.390746 0.697715 1.277803 30 1 0 3.067265 -0.344503 1.842710 31 1 0 -0.654571 4.242927 -0.014798 32 1 0 -1.767287 3.238868 0.960704 33 1 0 -1.729244 3.054454 -0.815206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7434717 0.3873797 0.3220686 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1294.5419394366 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.230147626 A.U. after 12 cycles Convg = 0.7409D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002129845 RMS 0.000504167 Step number 5 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.58D-01 RLast= 3.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00235 0.00420 0.00565 0.01139 0.01185 Eigenvalues --- 0.01244 0.01289 0.01345 0.01371 0.01386 Eigenvalues --- 0.01573 0.02020 0.02139 0.02971 0.03064 Eigenvalues --- 0.03414 0.04400 0.04643 0.04761 0.04908 Eigenvalues --- 0.05221 0.05439 0.05632 0.05833 0.05974 Eigenvalues --- 0.06282 0.06534 0.07092 0.07131 0.07207 Eigenvalues --- 0.07412 0.08026 0.08930 0.10008 0.10312 Eigenvalues --- 0.10525 0.10838 0.11173 0.13582 0.13992 Eigenvalues --- 0.15489 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16010 0.16030 0.16202 Eigenvalues --- 0.16453 0.17071 0.18718 0.19443 0.20806 Eigenvalues --- 0.21392 0.22222 0.24241 0.25026 0.25240 Eigenvalues --- 0.25951 0.26343 0.27182 0.27274 0.28761 Eigenvalues --- 0.34009 0.34275 0.34298 0.34321 0.34352 Eigenvalues --- 0.34462 0.34597 0.34608 0.34639 0.34644 Eigenvalues --- 0.34824 0.34854 0.35043 0.35381 0.37900 Eigenvalues --- 0.38493 0.39521 0.40174 0.41228 0.41812 Eigenvalues --- 0.42686 0.46453 0.51168 0.51229 0.51389 Eigenvalues --- 0.58781 0.64448 0.983761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.139 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.86082 0.13918 Cosine: 0.970 > 0.500 Length: 1.031 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.04797231 RMS(Int)= 0.00056389 Iteration 2 RMS(Cart)= 0.00093772 RMS(Int)= 0.00008703 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00008703 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93809 0.00067 -0.00004 0.00260 0.00255 2.94065 R2 2.89909 0.00161 0.00130 0.00037 0.00181 2.90090 R3 2.73535 -0.00020 -0.00064 0.00274 0.00211 2.73746 R4 2.07079 0.00002 0.00029 -0.00079 -0.00050 2.07029 R5 2.90528 0.00213 0.00012 0.00611 0.00607 2.91135 R6 2.70180 0.00024 0.00073 -0.00029 0.00044 2.70224 R7 2.07542 -0.00003 -0.00020 0.00057 0.00036 2.07578 R8 2.68767 0.00177 -0.00069 0.00302 0.00248 2.69014 R9 2.61782 -0.00023 0.00150 -0.00580 -0.00430 2.61352 R10 2.08420 -0.00061 -0.00014 -0.00088 -0.00102 2.08318 R11 2.69969 0.00024 -0.00025 -0.00008 -0.00031 2.69938 R12 2.91789 0.00169 0.00036 0.00538 0.00560 2.92349 R13 2.69111 -0.00122 0.00069 -0.00407 -0.00338 2.68773 R14 2.08083 -0.00001 -0.00033 0.00101 0.00068 2.08151 R15 2.89515 0.00091 0.00019 0.00153 0.00172 2.89687 R16 2.07480 -0.00006 -0.00014 0.00030 0.00016 2.07497 R17 2.58484 0.00069 -0.00204 0.00752 0.00548 2.59032 R18 1.91492 -0.00012 -0.00180 0.00656 0.00476 1.91968 R19 2.31523 -0.00020 0.00173 -0.00400 -0.00227 2.31296 R20 2.87887 0.00057 -0.00327 0.01112 0.00785 2.88672 R21 1.83226 0.00033 0.00023 -0.00045 -0.00022 1.83204 R22 1.83228 0.00020 0.00024 -0.00071 -0.00047 1.83181 R23 2.69281 0.00001 -0.00015 -0.00018 -0.00033 2.69248 R24 2.68683 -0.00008 0.00111 -0.00248 -0.00137 2.68546 R25 2.08377 0.00013 -0.00039 0.00144 0.00104 2.08482 R26 2.07303 -0.00098 -0.00049 -0.00060 -0.00109 2.07194 R27 1.83082 -0.00004 0.00022 -0.00100 -0.00078 1.83004 R28 2.06728 -0.00007 -0.00019 0.00031 0.00012 2.06740 R29 2.06881 -0.00000 -0.00021 0.00055 0.00034 2.06916 R30 2.06473 0.00007 0.00064 -0.00098 -0.00033 2.06439 R31 2.06365 -0.00004 0.00003 -0.00005 -0.00002 2.06362 R32 2.08059 -0.00011 -0.00037 0.00087 0.00050 2.08109 R33 2.06808 -0.00006 -0.00005 0.00001 -0.00004 2.06804 A1 1.88712 0.00043 0.00224 0.00075 0.00287 1.88999 A2 1.97253 -0.00008 -0.00143 0.00281 0.00147 1.97400 A3 1.90005 -0.00023 0.00001 -0.00441 -0.00440 1.89566 A4 1.92088 -0.00036 0.00226 -0.00624 -0.00396 1.91692 A5 1.86948 0.00046 -0.00240 0.00969 0.00735 1.87682 A6 1.91078 -0.00018 -0.00076 -0.00213 -0.00292 1.90786 A7 1.95885 -0.00074 0.00042 0.00952 0.00954 1.96839 A8 1.93312 0.00037 0.00085 0.00339 0.00429 1.93741 A9 1.90619 -0.00005 -0.00005 -0.00949 -0.00939 1.89681 A10 1.84525 0.00112 0.00331 0.00129 0.00463 1.84988 A11 1.87393 0.00042 0.00076 -0.00608 -0.00517 1.86877 A12 1.94560 -0.00114 -0.00540 0.00167 -0.00379 1.94181 A13 1.91647 -0.00044 0.00316 -0.01027 -0.00716 1.90931 A14 1.90989 -0.00011 -0.00111 0.00050 -0.00059 1.90930 A15 1.89701 0.00090 0.00015 0.00823 0.00837 1.90539 A16 1.89524 0.00004 0.00019 -0.00405 -0.00387 1.89137 A17 1.91676 -0.00024 -0.00061 -0.00122 -0.00178 1.91497 A18 1.92850 -0.00016 -0.00179 0.00665 0.00484 1.93334 A19 2.00011 0.00074 0.00124 -0.00032 0.00073 2.00084 A20 1.95771 0.00102 0.00158 0.01272 0.01375 1.97146 A21 1.84704 -0.00005 0.00062 -0.00496 -0.00420 1.84284 A22 1.87128 -0.00009 0.00249 -0.00875 -0.00608 1.86520 A23 1.94712 -0.00082 -0.00255 0.00032 -0.00208 1.94504 A24 1.90346 0.00010 0.00093 -0.00165 -0.00049 1.90298 A25 1.93566 -0.00013 -0.00305 0.00207 -0.00110 1.93456 A26 1.93646 -0.00103 -0.00147 0.00813 0.00632 1.94278 A27 1.97831 0.00025 0.00097 0.00197 0.00299 1.98130 A28 1.81498 0.00010 -0.00006 -0.00946 -0.00942 1.80556 A29 1.97884 0.00141 0.00184 0.00299 0.00489 1.98373 A30 1.88929 0.00002 -0.00072 -0.00125 -0.00187 1.88742 A31 1.85422 -0.00087 -0.00080 -0.00442 -0.00529 1.84892 A32 2.27202 0.00037 -0.00173 0.00527 0.00350 2.27552 A33 2.02325 -0.00039 0.00135 -0.00467 -0.00336 2.01988 A34 1.98646 0.00001 0.00053 -0.00179 -0.00130 1.98516 A35 2.11120 0.00004 -0.00109 0.00408 0.00299 2.11418 A36 2.07477 -0.00004 0.00325 -0.01073 -0.00748 2.06729 A37 2.09720 0.00000 -0.00216 0.00662 0.00446 2.10166 A38 1.88417 0.00038 -0.00171 0.00653 0.00481 1.88899 A39 1.88620 0.00016 -0.00116 0.00413 0.00297 1.88916 A40 1.98510 -0.00038 0.00063 -0.00428 -0.00365 1.98145 A41 1.87319 -0.00006 0.00071 -0.00270 -0.00199 1.87121 A42 1.87602 0.00007 0.00162 -0.00527 -0.00365 1.87237 A43 1.94428 0.00009 0.00019 0.00004 0.00024 1.94452 A44 1.94671 -0.00008 -0.00107 0.00220 0.00113 1.94784 A45 1.95483 0.00004 -0.00207 0.00784 0.00577 1.96060 A46 1.86810 -0.00006 0.00072 -0.00257 -0.00184 1.86626 A47 1.88069 -0.00029 -0.00189 0.00387 0.00198 1.88267 A48 1.88243 -0.00008 0.00129 -0.00435 -0.00306 1.87937 A49 1.89075 0.00013 0.00093 -0.00159 -0.00066 1.89009 A50 2.02111 -0.00021 -0.00019 -0.00031 -0.00050 2.02062 A51 1.87021 0.00002 0.00115 -0.00262 -0.00145 1.86876 A52 1.89778 0.00011 -0.00167 0.00474 0.00307 1.90085 A53 1.89613 0.00004 -0.00138 0.00381 0.00243 1.89856 A54 1.85645 -0.00018 0.00013 -0.00202 -0.00189 1.85457 A55 1.93635 0.00009 0.00051 -0.00110 -0.00060 1.93576 A56 1.94349 -0.00005 0.00029 -0.00091 -0.00061 1.94288 A57 1.90692 0.00004 -0.00039 0.00160 0.00120 1.90812 A58 1.92001 0.00005 -0.00101 0.00322 0.00221 1.92222 A59 1.90016 0.00004 0.00042 -0.00068 -0.00026 1.89990 D1 0.89967 -0.00031 -0.00735 -0.01823 -0.02562 0.87404 D2 -1.15824 -0.00150 -0.01241 -0.02824 -0.04066 -1.19890 D3 2.97570 -0.00029 -0.00617 -0.02614 -0.03237 2.94333 D4 -1.23109 -0.00010 -0.01088 -0.01269 -0.02359 -1.25468 D5 2.99419 -0.00129 -0.01593 -0.02271 -0.03863 2.95556 D6 0.84494 -0.00008 -0.00970 -0.02060 -0.03034 0.81460 D7 2.92499 0.00035 -0.00898 -0.00871 -0.01773 2.90727 D8 0.86709 -0.00084 -0.01404 -0.01872 -0.03276 0.83433 D9 -1.28216 0.00037 -0.00780 -0.01662 -0.02447 -1.30663 D10 -1.03082 -0.00000 0.00840 -0.01960 -0.01114 -1.04197 D11 -3.10948 0.00028 0.00694 -0.00875 -0.00179 -3.11127 D12 1.06625 -0.00001 0.00968 -0.02220 -0.01253 1.05373 D13 1.13135 -0.00005 0.00963 -0.01960 -0.00996 1.12139 D14 -0.94731 0.00023 0.00816 -0.00875 -0.00061 -0.94792 D15 -3.05476 -0.00006 0.01090 -0.02220 -0.01134 -3.06610 D16 -3.07597 -0.00020 0.00853 -0.01991 -0.01137 -3.08733 D17 1.12856 0.00008 0.00707 -0.00907 -0.00201 1.12655 D18 -0.97889 -0.00021 0.00981 -0.02252 -0.01275 -0.99164 D19 -1.55993 0.00011 0.00498 -0.01535 -0.01042 -1.57035 D20 1.51931 -0.00025 0.00911 -0.04077 -0.03170 1.48761 D21 2.61154 -0.00013 0.00145 -0.01377 -0.01226 2.59927 D22 -0.59241 -0.00049 0.00559 -0.03919 -0.03354 -0.62596 D23 0.56113 -0.00037 0.00350 -0.02061 -0.01713 0.54400 D24 -2.64282 -0.00073 0.00764 -0.04604 -0.03841 -2.68123 D25 -0.81426 0.00017 0.00102 0.05524 0.05629 -0.75797 D26 1.31276 -0.00027 -0.00078 0.05985 0.05905 1.37181 D27 -2.90339 -0.00049 -0.00277 0.05544 0.05274 -2.85064 D28 1.29509 0.00093 0.00452 0.06566 0.07018 1.36528 D29 -2.86107 0.00049 0.00271 0.07027 0.07294 -2.78813 D30 -0.79403 0.00027 0.00073 0.06586 0.06663 -0.72739 D31 -2.90915 0.00040 0.00033 0.06524 0.06560 -2.84356 D32 -0.78213 -0.00004 -0.00147 0.06985 0.06835 -0.71377 D33 1.28491 -0.00026 -0.00346 0.06543 0.06205 1.34696 D34 -1.10419 0.00011 0.00269 0.00043 0.00294 -1.10125 D35 3.05299 0.00009 -0.00046 -0.01382 -0.01406 3.03893 D36 1.02211 -0.00047 -0.00044 -0.00818 -0.00865 1.01346 D37 1.13597 0.00050 -0.00456 0.02475 0.02013 1.15610 D38 -3.05958 0.00012 -0.00390 0.01684 0.01292 -3.04667 D39 -0.94907 -0.00018 -0.00634 0.02172 0.01536 -0.93371 D40 -3.02392 -0.00049 -0.00046 -0.00239 -0.00285 -3.02677 D41 1.16753 0.00008 -0.00375 0.01220 0.00845 1.17598 D42 -0.93573 0.00045 -0.00204 0.01219 0.01015 -0.92558 D43 -1.01475 -0.00010 -0.00029 0.01173 0.01149 -1.00325 D44 1.23514 0.00115 0.00178 0.02452 0.02637 1.26151 D45 -3.04220 0.00029 0.00126 0.01460 0.01594 -3.02626 D46 0.83100 -0.00015 0.00260 -0.05276 -0.05016 0.78084 D47 -1.41860 -0.00079 0.00099 -0.06500 -0.06404 -1.48264 D48 2.81204 -0.00056 0.00137 -0.06047 -0.05914 2.75290 D49 -1.23781 -0.00022 0.00251 -0.05520 -0.05265 -1.29046 D50 2.79577 -0.00086 0.00090 -0.06744 -0.06653 2.72924 D51 0.74323 -0.00063 0.00128 -0.06291 -0.06163 0.68160 D52 2.90123 0.00042 0.00736 -0.05688 -0.04955 2.85168 D53 0.65162 -0.00022 0.00575 -0.06912 -0.06343 0.58820 D54 -1.40092 0.00001 0.00613 -0.06459 -0.05852 -1.45945 D55 -3.13646 -0.00018 -0.00273 0.00850 0.00603 -3.13043 D56 -1.00266 0.00055 -0.00190 0.02105 0.01892 -0.98373 D57 1.12299 0.00002 -0.00448 0.02061 0.01609 1.13908 D58 1.00212 -0.00004 -0.00077 -0.00640 -0.00705 0.99506 D59 3.09824 -0.00012 -0.00075 -0.00813 -0.00877 3.08948 D60 -1.14362 -0.00010 0.00121 -0.01437 -0.01304 -1.15667 D61 -3.05306 -0.00002 -0.00033 0.00933 0.00889 -3.04417 D62 -0.95693 -0.00011 -0.00032 0.00760 0.00717 -0.94976 D63 1.08439 -0.00009 0.00164 0.00136 0.00290 1.08729 D64 -0.98020 0.00023 -0.00070 0.00661 0.00590 -0.97430 D65 1.11593 0.00015 -0.00069 0.00488 0.00418 1.12011 D66 -3.12593 0.00017 0.00127 -0.00136 -0.00009 -3.12603 D67 3.12904 -0.00015 0.00206 -0.01035 -0.00829 3.12075 D68 -0.01875 -0.00024 0.00218 -0.01474 -0.01255 -0.03130 D69 0.04875 0.00022 -0.00202 0.01473 0.01271 0.06147 D70 -3.09904 0.00013 -0.00190 0.01034 0.00845 -3.09059 D71 2.21597 0.00012 -0.00294 0.01645 0.01351 2.22949 D72 -2.04839 0.00017 -0.00041 0.01029 0.00988 -2.03851 D73 0.08594 0.00018 -0.00163 0.01383 0.01221 0.09815 D74 -0.93177 0.00003 -0.00282 0.01209 0.00928 -0.92249 D75 1.08706 0.00008 -0.00028 0.00593 0.00564 1.09270 D76 -3.06180 0.00009 -0.00150 0.00947 0.00797 -3.05383 D77 3.09282 0.00018 -0.00219 0.01730 0.01511 3.10792 D78 1.02080 0.00019 -0.00208 0.01719 0.01511 1.03591 D79 -1.09860 0.00010 -0.00317 0.01944 0.01627 -1.08233 D80 -3.08204 -0.00011 0.00279 -0.01379 -0.01100 -3.09304 D81 1.15060 -0.00012 0.00100 -0.00701 -0.00601 1.14460 D82 -0.94283 -0.00001 0.00222 -0.01065 -0.00843 -0.95126 Item Value Threshold Converged? Maximum Force 0.002130 0.002500 YES RMS Force 0.000504 0.001667 YES Maximum Displacement 0.171981 0.010000 NO RMS Displacement 0.047981 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556124 0.000000 3 C 1.535092 2.505446 0.000000 4 O 2.415461 2.866178 1.423563 0.000000 5 C 2.579067 1.540621 2.902550 2.457690 0.000000 6 C 2.943244 2.574113 2.400536 1.428451 1.547045 7 N 1.448599 2.507773 2.442078 2.883834 3.165496 8 C 2.559312 3.438548 3.731403 4.247293 4.250673 9 O 3.644529 4.468658 4.632549 4.913869 5.023527 10 O 2.462030 1.429963 2.999509 3.559412 2.373200 11 O 3.087960 2.360926 3.654831 3.039232 1.422287 12 O 2.383124 3.728504 1.383016 2.275974 4.190839 13 C 3.864542 3.356779 3.078835 2.477530 2.578119 14 O 4.759531 4.585841 3.605131 2.826717 3.782376 15 C 3.046515 3.741668 4.420439 5.243015 4.933488 16 C 3.690631 4.852671 2.348638 2.817097 5.079324 17 H 1.095551 2.170259 2.137775 3.340871 3.496600 18 H 2.173251 1.098458 3.448437 3.788882 2.138639 19 H 2.164056 2.726977 1.102372 2.073833 3.191762 20 H 3.483160 2.138127 3.798154 3.375441 1.101486 21 H 3.828519 3.469875 3.278163 1.993945 2.157967 22 H 2.099556 2.986555 2.567279 2.520137 3.150705 23 H 2.645128 1.962675 3.381439 4.220683 3.226441 24 H 3.928631 3.218722 4.243926 3.339417 1.955930 25 H 4.581201 3.731974 4.044744 3.389597 2.745572 26 H 3.606029 3.134794 2.882679 2.819210 2.868492 27 H 5.449221 5.212011 4.288954 3.704954 4.505562 28 H 3.844991 4.206952 5.303172 5.988868 5.309749 29 H 3.752276 4.676447 4.946347 5.879733 5.891377 30 H 2.653018 3.199036 4.061192 5.040143 4.592743 31 H 4.401653 5.716638 3.251865 3.767934 6.034601 32 H 4.009102 5.005005 2.636869 3.270751 5.310855 33 H 4.097620 5.072906 2.659611 2.533656 4.963106 6 7 8 9 10 6 C 0.000000 7 N 3.591713 0.000000 8 C 4.900711 1.370740 0.000000 9 O 5.609966 2.260957 1.223965 0.000000 10 O 3.092047 3.742690 4.639728 5.759538 0.000000 11 O 2.454588 3.001404 3.834493 4.312261 3.559104 12 O 3.581654 2.768359 3.836829 4.576362 4.255676 13 C 1.532955 4.845582 6.164848 6.993558 3.192616 14 O 2.378802 5.612470 6.979380 7.709103 4.493020 15 C 5.774016 2.491447 1.527585 2.392656 4.630821 16 C 4.091175 4.142163 5.226964 5.870933 5.165936 17 H 3.897971 2.085275 2.756074 3.946482 2.616615 18 H 3.474947 2.662252 3.181123 4.157273 2.095323 19 H 2.622383 3.387606 4.613312 5.612353 2.651435 20 H 2.172099 4.188781 5.181845 5.973803 2.432575 21 H 1.098024 4.173567 5.427828 5.943222 4.108438 22 H 3.316018 1.015852 2.008012 2.416198 4.282173 23 H 3.967669 3.918186 4.611986 5.798393 0.969475 24 H 2.588883 3.802816 4.652100 4.981153 4.282740 25 H 2.138164 5.526169 6.780992 7.591010 3.469261 26 H 2.186168 4.824488 6.095632 7.059786 2.575543 27 H 3.225956 6.423688 7.784541 8.573591 4.876058 28 H 6.349802 3.223516 2.132015 2.649502 5.120663 29 H 6.584815 3.167792 2.140675 2.718458 5.472086 30 H 5.457792 2.666885 2.231166 3.320664 3.818403 31 H 5.110449 4.634467 5.528650 6.049565 6.089361 32 H 4.308004 4.770360 5.880954 6.664190 5.005677 33 H 3.749485 4.446378 5.626632 6.159046 5.471719 11 12 13 14 15 11 O 0.000000 12 O 4.707299 0.000000 13 C 3.784716 4.244335 0.000000 14 O 4.788019 4.430287 1.421087 0.000000 15 C 4.748055 4.579922 6.836033 7.789115 0.000000 16 C 5.706489 1.424801 4.411895 4.152897 5.987819 17 H 4.075529 2.650402 4.579409 5.470114 2.713508 18 H 2.417835 4.530713 4.346836 5.611895 3.280545 19 H 4.258609 2.051673 2.711746 3.266595 5.053526 20 H 2.085896 5.147054 2.642083 3.971134 5.693985 21 H 2.549227 4.269282 2.116574 2.536129 6.471341 22 H 2.761766 2.812356 4.714353 5.316817 3.383842 23 H 4.265362 4.456604 4.069397 5.300528 4.298331 24 H 0.969354 5.264393 3.859726 4.711907 5.664733 25 H 3.896683 5.281371 1.103237 2.095487 7.404215 26 H 4.234495 4.063077 1.096423 2.099006 6.547255 27 H 5.614043 5.083873 1.949841 0.968416 8.493142 28 H 4.942597 5.584061 7.455352 8.497023 1.094021 29 H 5.734900 4.818471 7.614111 8.467716 1.094950 30 H 4.707378 4.396295 6.326523 7.352520 1.092430 31 H 6.538442 2.023316 5.500812 5.186692 6.268440 32 H 6.165755 2.088754 4.258216 3.973775 6.445992 33 H 5.518323 2.088403 4.084601 3.575090 6.577059 16 17 18 19 20 16 C 0.000000 17 H 3.939760 0.000000 18 H 5.769448 2.587154 0.000000 19 H 2.576436 2.438239 3.766811 0.000000 20 H 5.946536 4.254923 2.546881 3.839313 0.000000 21 H 4.643938 4.853872 4.216723 3.622377 2.643034 22 H 4.014956 2.944986 3.247999 3.629661 4.235786 23 H 5.432680 2.391517 2.332824 3.003679 3.334286 24 H 6.106972 4.959507 3.346560 4.823686 2.366104 25 H 5.512053 5.304428 4.569618 3.689467 2.372130 26 H 4.278033 4.087634 4.165469 2.176821 2.905931 27 H 4.676533 6.047831 6.247783 3.743471 4.536394 28 H 7.003936 3.618335 3.485651 5.930194 5.960403 29 H 6.155863 3.252029 4.323481 5.571311 6.696141 30 H 5.774284 2.060504 2.811092 4.483434 5.246532 31 H 1.092022 4.519907 6.552181 3.557531 6.950944 32 H 1.101266 4.101608 5.990204 2.378611 6.037927 33 H 1.094358 4.586665 6.021413 2.961489 5.808675 21 22 23 24 25 21 H 0.000000 22 H 3.660750 0.000000 23 H 5.006753 4.634584 0.000000 24 H 2.271462 3.367354 5.073201 0.000000 25 H 2.435221 5.400834 4.395247 3.831282 0.000000 26 H 3.050542 4.909150 3.327799 4.522051 1.767403 27 H 3.439166 6.203055 5.634063 5.549245 2.373426 28 H 6.976975 4.015274 4.795347 5.832940 7.901910 29 H 7.291482 3.997948 5.055169 6.630988 8.268208 30 H 6.287740 3.670020 3.345627 5.668296 6.873502 31 H 5.605548 4.508326 6.258709 6.954886 6.599824 32 H 4.982578 4.788186 5.220865 6.588896 5.348336 33 H 4.073976 4.085735 5.906564 5.750625 5.154261 26 27 28 29 30 26 H 0.000000 27 H 2.313068 0.000000 28 H 7.214831 9.214107 0.000000 29 H 7.276600 9.156580 1.760437 0.000000 30 H 5.897014 7.970665 1.779036 1.778332 0.000000 31 H 5.357774 5.686162 7.316838 6.253897 6.162176 32 H 3.918745 4.290134 7.471073 6.629951 6.055926 33 H 4.210356 4.172255 7.528854 6.847927 6.425361 31 32 33 31 H 0.000000 32 H 1.789230 0.000000 33 H 1.792456 1.785898 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746085 0.111958 0.664102 2 6 0 0.240773 -1.351364 0.821806 3 6 0 -0.466345 1.013709 0.393237 4 8 0 -1.118342 0.584289 -0.797154 5 6 0 -0.686939 -1.789242 -0.327597 6 6 0 -1.723306 -0.706941 -0.712198 7 7 0 1.719821 0.265753 -0.397323 8 6 0 3.086704 0.166793 -0.369617 9 8 0 3.752315 0.310061 -1.386733 10 8 0 -0.520610 -1.504127 2.022536 11 8 0 0.173665 -2.095744 -1.417696 12 8 0 -0.038337 2.316027 0.210185 13 6 0 -2.989774 -0.733548 0.151110 14 8 0 -3.892439 0.217324 -0.397091 15 6 0 3.768962 -0.114189 0.967952 16 6 0 -1.104358 3.254855 0.099460 17 1 0 1.190510 0.432575 1.612744 18 1 0 1.107634 -2.025941 0.811375 19 1 0 -1.164071 0.947432 1.244125 20 1 0 -1.219219 -2.689997 0.016774 21 1 0 -2.055314 -0.901605 -1.740563 22 1 0 1.338754 0.406644 -1.328394 23 1 0 0.062671 -1.326302 2.776223 24 1 0 -0.374247 -2.367692 -2.169682 25 1 0 -3.398538 -1.757076 0.101778 26 1 0 -2.760699 -0.531666 1.204159 27 1 0 -4.678940 0.240274 0.167462 28 1 0 4.430778 -0.974201 0.829168 29 1 0 4.403414 0.742792 1.216886 30 1 0 3.101135 -0.313475 1.809198 31 1 0 -0.637584 4.236535 -0.005131 32 1 0 -1.732721 3.244533 1.003806 33 1 0 -1.733146 3.042076 -0.770580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7344983 0.3855523 0.3201769 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.0887156104 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -859.230247352 A.U. after 11 cycles Convg = 0.5069D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002010900 RMS 0.000439373 Step number 6 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.89D-01 RLast= 2.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00462 0.00745 0.01093 0.01156 Eigenvalues --- 0.01242 0.01270 0.01344 0.01358 0.01387 Eigenvalues --- 0.01503 0.02020 0.02112 0.02973 0.03053 Eigenvalues --- 0.03413 0.04421 0.04574 0.04750 0.04966 Eigenvalues --- 0.05258 0.05503 0.05516 0.05945 0.06000 Eigenvalues --- 0.06239 0.06604 0.07076 0.07135 0.07282 Eigenvalues --- 0.07328 0.08092 0.08962 0.10035 0.10426 Eigenvalues --- 0.10539 0.10992 0.11169 0.13578 0.14364 Eigenvalues --- 0.15651 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16008 0.16024 0.16033 0.16215 Eigenvalues --- 0.16601 0.17290 0.18896 0.19462 0.20863 Eigenvalues --- 0.21457 0.22249 0.24996 0.25168 0.25298 Eigenvalues --- 0.25973 0.26963 0.27197 0.27445 0.28708 Eigenvalues --- 0.34038 0.34271 0.34306 0.34329 0.34362 Eigenvalues --- 0.34462 0.34596 0.34609 0.34639 0.34644 Eigenvalues --- 0.34809 0.34835 0.35094 0.35522 0.38026 Eigenvalues --- 0.38429 0.39636 0.40358 0.41211 0.41811 Eigenvalues --- 0.42812 0.46813 0.51186 0.51257 0.51465 Eigenvalues --- 0.60017 0.64316 0.981371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.480 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.61857 0.36232 0.00250 0.01661 Cosine: 0.675 > 0.500 Length: 1.503 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02033196 RMS(Int)= 0.00013654 Iteration 2 RMS(Cart)= 0.00021949 RMS(Int)= 0.00003442 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003442 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94065 -0.00057 -0.00089 -0.00132 -0.00220 2.93845 R2 2.90090 0.00006 -0.00028 0.00222 0.00192 2.90282 R3 2.73746 -0.00094 -0.00103 -0.00026 -0.00129 2.73616 R4 2.07029 -0.00014 0.00023 -0.00029 -0.00006 2.07023 R5 2.91135 -0.00012 -0.00244 0.00196 -0.00046 2.91089 R6 2.70224 -0.00039 0.00001 -0.00024 -0.00023 2.70201 R7 2.07578 -0.00013 -0.00018 -0.00012 -0.00030 2.07549 R8 2.69014 0.00109 -0.00095 0.00372 0.00276 2.69291 R9 2.61352 0.00141 0.00212 0.00002 0.00214 2.61566 R10 2.08318 -0.00009 0.00033 -0.00072 -0.00040 2.08278 R11 2.69938 -0.00044 0.00010 -0.00007 0.00002 2.69940 R12 2.92349 -0.00031 -0.00209 0.00188 -0.00020 2.92329 R13 2.68773 0.00043 0.00145 -0.00106 0.00039 2.68812 R14 2.08151 -0.00021 -0.00034 -0.00009 -0.00043 2.08107 R15 2.89687 0.00001 -0.00055 0.00086 0.00030 2.89717 R16 2.07497 -0.00009 -0.00010 -0.00010 -0.00020 2.07477 R17 2.59032 -0.00106 -0.00264 0.00119 -0.00145 2.58887 R18 1.91968 -0.00201 -0.00234 -0.00016 -0.00250 1.91718 R19 2.31296 0.00019 0.00124 -0.00064 0.00060 2.31356 R20 2.88672 -0.00124 -0.00384 0.00139 -0.00245 2.88426 R21 1.83204 0.00024 0.00015 0.00028 0.00043 1.83247 R22 1.83181 0.00032 0.00025 0.00023 0.00048 1.83229 R23 2.69248 0.00059 0.00012 0.00063 0.00075 2.69323 R24 2.68546 -0.00060 0.00075 -0.00120 -0.00045 2.68502 R25 2.08482 -0.00022 -0.00052 0.00017 -0.00035 2.08446 R26 2.07194 0.00060 0.00034 0.00002 0.00037 2.07231 R27 1.83004 0.00044 0.00038 0.00014 0.00052 1.83056 R28 2.06740 -0.00009 -0.00009 -0.00013 -0.00023 2.06717 R29 2.06916 -0.00009 -0.00018 -0.00002 -0.00020 2.06895 R30 2.06439 -0.00016 0.00026 -0.00021 0.00005 2.06444 R31 2.06362 -0.00008 0.00001 -0.00012 -0.00012 2.06351 R32 2.08109 -0.00024 -0.00029 -0.00024 -0.00053 2.08056 R33 2.06804 -0.00009 -0.00000 -0.00017 -0.00017 2.06787 A1 1.88999 0.00028 -0.00034 -0.00117 -0.00140 1.88859 A2 1.97400 -0.00094 -0.00090 -0.00346 -0.00437 1.96964 A3 1.89566 0.00017 0.00157 -0.00071 0.00082 1.89648 A4 1.91692 0.00059 0.00201 0.00041 0.00237 1.91929 A5 1.87682 -0.00038 -0.00343 0.00399 0.00051 1.87733 A6 1.90786 0.00029 0.00091 0.00129 0.00223 1.91009 A7 1.96839 0.00019 -0.00347 -0.00235 -0.00567 1.96272 A8 1.93741 -0.00030 -0.00142 0.00139 -0.00001 1.93740 A9 1.89681 0.00003 0.00364 -0.00224 0.00134 1.89815 A10 1.84988 0.00014 -0.00109 0.00435 0.00325 1.85313 A11 1.86877 -0.00014 0.00204 0.00024 0.00223 1.87099 A12 1.94181 0.00008 0.00021 -0.00136 -0.00114 1.94066 A13 1.90931 -0.00032 0.00362 -0.00193 0.00181 1.91112 A14 1.90930 0.00080 0.00007 0.00184 0.00188 1.91118 A15 1.90539 -0.00029 -0.00324 0.00273 -0.00051 1.90488 A16 1.89137 0.00023 0.00149 0.00042 0.00188 1.89325 A17 1.91497 -0.00002 0.00044 -0.00333 -0.00292 1.91206 A18 1.93334 -0.00040 -0.00233 0.00021 -0.00208 1.93125 A19 2.00084 0.00019 0.00007 0.00258 0.00280 2.00364 A20 1.97146 -0.00029 -0.00516 0.00084 -0.00417 1.96729 A21 1.84284 0.00044 0.00179 -0.00055 0.00116 1.84400 A22 1.86520 -0.00004 0.00287 -0.00028 0.00256 1.86776 A23 1.94504 -0.00012 0.00031 -0.00285 -0.00256 1.94248 A24 1.90298 0.00000 0.00051 0.00183 0.00229 1.90526 A25 1.93456 0.00001 -0.00025 0.00108 0.00087 1.93543 A26 1.94278 0.00034 -0.00287 -0.00032 -0.00307 1.93971 A27 1.98130 0.00004 -0.00103 0.00013 -0.00094 1.98036 A28 1.80556 -0.00002 0.00370 -0.00169 0.00199 1.80755 A29 1.98373 -0.00091 -0.00155 -0.00051 -0.00208 1.98165 A30 1.88742 0.00012 0.00065 0.00125 0.00186 1.88928 A31 1.84892 0.00055 0.00200 0.00121 0.00323 1.85216 A32 2.27552 0.00046 -0.00168 0.00235 0.00069 2.27621 A33 2.01988 -0.00042 0.00149 -0.00238 -0.00086 2.01903 A34 1.98516 -0.00005 0.00066 -0.00092 -0.00024 1.98492 A35 2.11418 -0.00106 -0.00153 -0.00047 -0.00200 2.11218 A36 2.06729 0.00201 0.00379 0.00096 0.00476 2.07205 A37 2.10166 -0.00095 -0.00225 -0.00051 -0.00276 2.09890 A38 1.88899 -0.00060 -0.00229 0.00021 -0.00208 1.88691 A39 1.88916 -0.00004 -0.00147 0.00144 -0.00003 1.88914 A40 1.98145 0.00081 0.00159 -0.00017 0.00142 1.98287 A41 1.87121 0.00094 0.00106 0.00096 0.00202 1.87322 A42 1.87237 0.00016 0.00184 0.00020 0.00204 1.87441 A43 1.94452 -0.00023 -0.00006 -0.00112 -0.00118 1.94334 A44 1.94784 -0.00028 -0.00073 0.00093 0.00021 1.94806 A45 1.96060 -0.00070 -0.00281 -0.00078 -0.00359 1.95701 A46 1.86626 0.00013 0.00085 -0.00017 0.00069 1.86695 A47 1.88267 -0.00041 -0.00122 -0.00092 -0.00213 1.88054 A48 1.87937 0.00022 0.00150 -0.00052 0.00098 1.88035 A49 1.89009 0.00016 0.00050 0.00050 0.00100 1.89109 A50 2.02062 -0.00015 0.00007 -0.00072 -0.00065 2.01997 A51 1.86876 0.00007 0.00086 0.00023 0.00110 1.86986 A52 1.90085 -0.00017 -0.00159 0.00042 -0.00117 1.89968 A53 1.89856 -0.00012 -0.00124 0.00015 -0.00109 1.89747 A54 1.85457 0.00031 0.00080 -0.00038 0.00042 1.85499 A55 1.93576 0.00011 0.00034 0.00039 0.00074 1.93649 A56 1.94288 -0.00005 0.00031 -0.00048 -0.00017 1.94271 A57 1.90812 -0.00022 -0.00058 -0.00012 -0.00070 1.90742 A58 1.92222 -0.00022 -0.00111 0.00013 -0.00098 1.92124 A59 1.89990 0.00007 0.00021 0.00044 0.00065 1.90055 D1 0.87404 0.00038 0.00761 0.00852 0.01615 0.89019 D2 -1.19890 0.00027 0.01221 0.00359 0.01580 -1.18309 D3 2.94333 0.00035 0.01042 0.00590 0.01633 2.95966 D4 -1.25468 0.00005 0.00588 0.01110 0.01698 -1.23770 D5 2.95556 -0.00006 0.01048 0.00617 0.01664 2.97220 D6 0.81460 0.00002 0.00869 0.00848 0.01717 0.83177 D7 2.90727 0.00017 0.00419 0.01223 0.01644 2.92371 D8 0.83433 0.00007 0.00879 0.00730 0.01609 0.85042 D9 -1.30663 0.00014 0.00700 0.00960 0.01662 -1.29001 D10 -1.04197 0.00050 0.00741 -0.00471 0.00267 -1.03929 D11 -3.11127 -0.00006 0.00336 -0.00517 -0.00181 -3.11308 D12 1.05373 0.00011 0.00816 -0.00828 -0.00010 1.05363 D13 1.12139 -0.00010 0.00739 -0.00951 -0.00215 1.11924 D14 -0.94792 -0.00067 0.00335 -0.00996 -0.00663 -0.95455 D15 -3.06610 -0.00050 0.00814 -0.01307 -0.00492 -3.07102 D16 -3.08733 0.00035 0.00758 -0.00538 0.00217 -3.08517 D17 1.12655 -0.00021 0.00354 -0.00584 -0.00232 1.12423 D18 -0.99164 -0.00004 0.00833 -0.00895 -0.00060 -0.99225 D19 -1.57035 0.00002 0.00532 -0.01157 -0.00620 -1.57655 D20 1.48761 -0.00018 0.01420 -0.02673 -0.01248 1.47513 D21 2.59927 -0.00013 0.00492 -0.00802 -0.00314 2.59613 D22 -0.62596 -0.00033 0.01380 -0.02317 -0.00942 -0.63538 D23 0.54400 -0.00019 0.00738 -0.01387 -0.00649 0.53752 D24 -2.68123 -0.00038 0.01626 -0.02902 -0.01276 -2.69399 D25 -0.75797 -0.00029 -0.02175 -0.00502 -0.02680 -0.78478 D26 1.37181 -0.00031 -0.02322 -0.00842 -0.03165 1.34016 D27 -2.85064 -0.00009 -0.02122 -0.00759 -0.02885 -2.87949 D28 1.36528 -0.00045 -0.02621 -0.00178 -0.02802 1.33726 D29 -2.78813 -0.00047 -0.02769 -0.00519 -0.03287 -2.82100 D30 -0.72739 -0.00026 -0.02569 -0.00435 -0.03007 -0.75746 D31 -2.84356 -0.00036 -0.02552 -0.00103 -0.02657 -2.87013 D32 -0.71377 -0.00037 -0.02699 -0.00443 -0.03142 -0.74520 D33 1.34696 -0.00016 -0.02499 -0.00360 -0.02862 1.31834 D34 -1.10125 0.00014 -0.00046 -0.00047 -0.00087 -1.10211 D35 3.03893 -0.00002 0.00524 -0.00121 0.00399 3.04292 D36 1.01346 0.00002 0.00336 -0.00329 0.00006 1.01352 D37 1.15610 -0.00083 -0.00952 -0.00201 -0.01147 1.14462 D38 -3.04667 0.00009 -0.00640 -0.00065 -0.00704 -3.05371 D39 -0.93371 -0.00026 -0.00805 -0.00214 -0.01019 -0.94390 D40 -3.02677 0.00013 0.00100 0.00168 0.00272 -3.02405 D41 1.17598 -0.00009 -0.00432 0.00269 -0.00167 1.17431 D42 -0.92558 0.00003 -0.00440 0.00639 0.00199 -0.92359 D43 -1.00325 0.00018 -0.00487 0.00565 0.00073 -1.00252 D44 1.26151 -0.00075 -0.01041 0.00476 -0.00569 1.25582 D45 -3.02626 -0.00010 -0.00634 0.00527 -0.00113 -3.02739 D46 0.78084 0.00015 0.02073 -0.00233 0.01839 0.79923 D47 -1.48264 0.00059 0.02601 -0.00179 0.02422 -1.45842 D48 2.75290 0.00037 0.02402 -0.00382 0.02021 2.77311 D49 -1.29046 -0.00013 0.02172 -0.00021 0.02149 -1.26897 D50 2.72924 0.00030 0.02699 0.00034 0.02732 2.75656 D51 0.68160 0.00009 0.02500 -0.00169 0.02331 0.70490 D52 2.85168 -0.00008 0.02147 -0.00094 0.02052 2.87220 D53 0.58820 0.00036 0.02674 -0.00040 0.02635 0.61455 D54 -1.45945 0.00014 0.02475 -0.00243 0.02234 -1.43711 D55 -3.13043 0.00027 -0.00296 0.01455 0.01153 -3.11891 D56 -0.98373 0.00013 -0.00794 0.01354 0.00568 -0.97805 D57 1.13908 0.00006 -0.00721 0.01466 0.00744 1.14652 D58 0.99506 -0.00008 0.00171 -0.01633 -0.01465 0.98041 D59 3.08948 0.00018 0.00244 -0.01460 -0.01220 3.07727 D60 -1.15667 0.00030 0.00454 -0.01530 -0.01080 -1.16747 D61 -3.04417 -0.00039 -0.00463 -0.01712 -0.02172 -3.06589 D62 -0.94976 -0.00013 -0.00391 -0.01540 -0.01927 -0.96903 D63 1.08729 -0.00001 -0.00181 -0.01610 -0.01787 1.06942 D64 -0.97430 -0.00041 -0.00341 -0.01508 -0.01849 -0.99279 D65 1.12011 -0.00015 -0.00268 -0.01336 -0.01605 1.10407 D66 -3.12603 -0.00002 -0.00058 -0.01406 -0.01464 -3.14067 D67 3.12075 -0.00018 0.00367 -0.00872 -0.00505 3.11571 D68 -0.03130 -0.00017 0.00536 -0.01078 -0.00542 -0.03672 D69 0.06147 0.00003 -0.00509 0.00625 0.00116 0.06262 D70 -3.09059 0.00004 -0.00340 0.00419 0.00078 -3.08981 D71 2.22949 -0.00002 -0.00583 0.01067 0.00485 2.23434 D72 -2.03851 0.00026 -0.00376 0.01093 0.00716 -2.03135 D73 0.09815 0.00012 -0.00495 0.01102 0.00606 0.10422 D74 -0.92249 -0.00001 -0.00415 0.00863 0.00448 -0.91801 D75 1.09270 0.00027 -0.00208 0.00888 0.00679 1.09950 D76 -3.05383 0.00014 -0.00327 0.00897 0.00570 -3.04813 D77 3.10792 0.00020 -0.00616 0.01561 0.00945 3.11737 D78 1.03591 0.00022 -0.00612 0.01577 0.00965 1.04556 D79 -1.08233 0.00009 -0.00684 0.01527 0.00843 -1.07390 D80 -3.09304 0.00017 0.00491 -0.00588 -0.00097 -3.09401 D81 1.14460 -0.00044 0.00244 -0.00722 -0.00478 1.13982 D82 -0.95126 0.00009 0.00378 -0.00711 -0.00333 -0.95459 Item Value Threshold Converged? Maximum Force 0.002011 0.002500 YES RMS Force 0.000439 0.001667 YES Maximum Displacement 0.083691 0.010000 NO RMS Displacement 0.020340 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554961 0.000000 3 C 1.536107 2.504051 0.000000 4 O 2.419021 2.865880 1.425025 0.000000 5 C 2.573025 1.540375 2.902304 2.455032 0.000000 6 C 2.943100 2.570261 2.403926 1.428461 1.546939 7 N 1.447915 2.502613 2.444398 2.888266 3.144072 8 C 2.558401 3.435399 3.732370 4.250853 4.228837 9 O 3.642785 4.461364 4.633538 4.915409 4.992292 10 O 2.460947 1.429841 2.987957 3.542811 2.375800 11 O 3.063068 2.361926 3.633409 3.021822 1.422492 12 O 2.386450 3.729305 1.384146 2.279621 4.189271 13 C 3.854847 3.336424 3.078327 2.476912 2.576412 14 O 4.742709 4.563079 3.590029 2.820315 3.783305 15 C 3.051620 3.752015 4.424205 5.250590 4.928925 16 C 3.694274 4.853518 2.351003 2.821408 5.082256 17 H 1.095517 2.169826 2.139020 3.344170 3.494058 18 H 2.173114 1.098300 3.449459 3.796534 2.139993 19 H 2.164416 2.725017 1.102162 2.072859 3.199323 20 H 3.483103 2.139691 3.808294 3.376797 1.101257 21 H 3.831955 3.471100 3.281945 1.995403 2.159187 22 H 2.097362 2.974265 2.571754 2.524882 3.117210 23 H 2.643106 1.961336 3.366703 4.204351 3.227887 24 H 3.902870 3.219565 4.219114 3.314221 1.956276 25 H 4.579677 3.723143 4.049699 3.389832 2.753754 26 H 3.589192 3.099165 2.885159 2.822249 2.857470 27 H 5.429134 5.182705 4.274830 3.700439 4.503773 28 H 3.851403 4.220011 5.309033 6.000067 5.308238 29 H 3.754547 4.684904 4.945448 5.881367 5.883794 30 H 2.661191 3.215170 4.067827 5.051451 4.598982 31 H 4.405892 5.718102 3.254180 3.769519 6.033902 32 H 4.014638 5.009604 2.643938 3.281054 5.324690 33 H 4.099445 5.070496 2.658257 2.534366 4.962441 6 7 8 9 10 6 C 0.000000 7 N 3.585889 0.000000 8 C 4.894264 1.369973 0.000000 9 O 5.597931 2.259278 1.224283 0.000000 10 O 3.073584 3.740169 4.643847 5.759174 0.000000 11 O 2.452524 2.951251 3.784578 4.248610 3.567407 12 O 3.586367 2.777597 3.843593 4.586384 4.247761 13 C 1.533116 4.834927 6.152474 6.978638 3.148895 14 O 2.380513 5.603153 6.969166 7.701320 4.438807 15 C 5.777409 2.493169 1.526286 2.389896 4.654298 16 C 4.099585 4.152069 5.234784 5.883103 5.153674 17 H 3.899206 2.086255 2.756448 3.947935 2.622578 18 H 3.476445 2.663727 3.183546 4.157149 2.094297 19 H 2.628077 3.388870 4.613800 5.612958 2.636684 20 H 2.173531 4.166472 5.155497 5.933421 2.450566 21 H 1.097919 4.172598 5.426301 5.935229 4.092745 22 H 3.304157 1.014528 2.006148 2.412910 4.269612 23 H 3.950214 3.919938 4.622788 5.806834 0.969701 24 H 2.583883 3.749376 4.596694 4.906774 4.291514 25 H 2.139708 5.518830 6.772125 7.576048 3.442736 26 H 2.185614 4.807819 6.075528 7.038841 2.512270 27 H 3.226664 6.411948 7.770970 8.563491 4.812596 28 H 6.356180 3.226528 2.131527 2.645399 5.147392 29 H 6.584025 3.167086 2.140206 2.718445 5.495411 30 H 5.467781 2.670226 2.229584 3.318228 3.849451 31 H 5.115789 4.644330 5.537057 6.063060 6.081452 32 H 4.326066 4.780272 5.887554 6.674718 4.996726 33 H 3.753638 4.456256 5.635559 6.172410 5.451400 11 12 13 14 15 11 O 0.000000 12 O 4.678656 0.000000 13 C 3.787522 4.249266 0.000000 14 O 4.795890 4.420621 1.420851 0.000000 15 C 4.721584 4.582686 6.830270 7.778924 0.000000 16 C 5.683869 1.425196 4.425368 4.148877 5.990497 17 H 4.053392 2.653187 4.570146 5.448933 2.717895 18 H 2.433601 4.534700 4.326776 5.593872 3.292400 19 H 4.248709 2.051038 2.711790 3.241548 5.058229 20 H 2.086509 5.155485 2.650034 3.981523 5.688941 21 H 2.556159 4.274305 2.119107 2.549855 6.478964 22 H 2.692734 2.829608 4.702821 5.313361 3.383125 23 H 4.272223 4.445713 4.024695 5.240640 4.328955 24 H 0.969607 5.229401 3.869352 4.728685 5.634361 25 H 3.914813 5.288954 1.103051 2.095285 7.406600 26 H 4.224290 4.074460 1.096618 2.096484 6.531539 27 H 5.620720 5.076915 1.948395 0.968690 8.477957 28 H 4.925565 5.588904 7.450581 8.490798 1.093900 29 H 5.700985 4.814909 7.606593 8.452664 1.094843 30 H 4.695435 4.399536 6.324970 7.342511 1.092457 31 H 6.507757 2.023920 5.513638 5.183528 6.270483 32 H 6.155777 2.089396 4.282102 3.973138 6.447884 33 H 5.496689 2.088561 4.094792 3.573060 6.581349 16 17 18 19 20 16 C 0.000000 17 H 3.942440 0.000000 18 H 5.773218 2.581084 0.000000 19 H 2.576382 2.439284 3.763045 0.000000 20 H 5.961537 4.261337 2.538201 3.862786 0.000000 21 H 4.651250 4.857682 4.226980 3.626374 2.636801 22 H 4.034286 2.945933 3.244444 3.632072 4.198724 23 H 5.415507 2.395494 2.330137 2.981442 3.349406 24 H 6.077774 4.937006 3.361621 4.813171 2.369672 25 H 5.525097 5.304693 4.559095 3.697793 2.389329 26 H 4.304036 4.071517 4.124310 2.183974 2.908421 27 H 4.678550 6.022446 6.219739 3.718726 4.545406 28 H 7.008824 3.621780 3.501531 5.936204 5.954210 29 H 6.151604 3.256374 4.333910 5.572797 6.691078 30 H 5.777177 2.065609 2.823416 4.490983 5.256318 31 H 1.091960 4.525269 6.556685 3.559960 6.962259 32 H 1.100985 4.104286 5.993931 2.384730 6.068232 33 H 1.094268 4.587410 6.025138 2.955320 5.816975 21 22 23 24 25 21 H 0.000000 22 H 3.653551 0.000000 23 H 4.992660 4.627579 0.000000 24 H 2.272389 3.291172 5.080910 0.000000 25 H 2.433199 5.387834 4.367269 3.857997 0.000000 26 H 3.052060 4.894350 3.263075 4.520675 1.767862 27 H 3.450401 6.198594 5.562225 5.567600 2.370044 28 H 6.989055 4.015163 4.829328 5.812200 7.905438 29 H 7.293484 3.995575 5.087028 6.591208 8.269046 30 H 6.301671 3.671426 3.382271 5.654989 6.882653 31 H 5.608658 4.527564 6.247660 6.915259 6.611860 32 H 4.998770 4.806800 5.202617 6.576054 5.373188 33 H 4.077978 4.105428 5.882776 5.721049 5.161113 26 27 28 29 30 26 H 0.000000 27 H 2.309394 0.000000 28 H 7.196777 9.201352 0.000000 29 H 7.262476 9.137931 1.760968 0.000000 30 H 5.884047 7.954489 1.778213 1.777574 0.000000 31 H 5.384607 5.690544 7.320453 6.248909 6.164526 32 H 3.957748 4.295041 7.474878 6.624798 6.058159 33 H 4.232790 4.177498 7.536308 6.845201 6.429707 31 32 33 31 H 0.000000 32 H 1.788504 0.000000 33 H 1.791716 1.786009 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739660 0.115977 0.667727 2 6 0 0.233465 -1.345223 0.830720 3 6 0 -0.473086 1.015341 0.384856 4 8 0 -1.122610 0.577505 -0.805570 5 6 0 -0.668439 -1.789105 -0.336453 6 6 0 -1.716768 -0.718824 -0.721844 7 7 0 1.717706 0.257497 -0.390505 8 6 0 3.083845 0.161033 -0.356081 9 8 0 3.751120 0.287549 -1.374711 10 8 0 -0.552113 -1.486156 2.017079 11 8 0 0.212300 -2.063076 -1.419376 12 8 0 -0.047888 2.319289 0.198339 13 6 0 -2.978870 -0.756917 0.147694 14 8 0 -3.885161 0.201935 -0.379616 15 6 0 3.767504 -0.094399 0.984410 16 6 0 -1.115202 3.256317 0.080011 17 1 0 1.179253 0.442539 1.616554 18 1 0 1.100220 -2.019586 0.846042 19 1 0 -1.174925 0.952784 1.232363 20 1 0 -1.188391 -2.704060 -0.011994 21 1 0 -2.048511 -0.916914 -1.749527 22 1 0 1.340511 0.380061 -1.324298 23 1 0 0.017251 -1.299739 2.779571 24 1 0 -0.320937 -2.327510 -2.184798 25 1 0 -3.389129 -1.779145 0.088885 26 1 0 -2.743308 -0.566748 1.201694 27 1 0 -4.667643 0.213848 0.191295 28 1 0 4.435018 -0.952046 0.859976 29 1 0 4.394892 0.770882 1.221804 30 1 0 3.100545 -0.285873 1.828191 31 1 0 -0.649895 4.237300 -0.036343 32 1 0 -1.741571 3.256018 0.985455 33 1 0 -1.745161 3.034147 -0.786715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7376382 0.3861874 0.3211768 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1292.3082275151 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.230421848 A.U. after 11 cycles Convg = 0.7320D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000990810 RMS 0.000204384 Step number 7 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.39D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00494 0.00619 0.00893 0.01146 Eigenvalues --- 0.01228 0.01263 0.01343 0.01352 0.01386 Eigenvalues --- 0.01489 0.02020 0.02099 0.02963 0.03078 Eigenvalues --- 0.03493 0.04403 0.04727 0.04811 0.04959 Eigenvalues --- 0.05273 0.05415 0.05602 0.05946 0.05988 Eigenvalues --- 0.06235 0.06580 0.07100 0.07141 0.07257 Eigenvalues --- 0.07642 0.08042 0.08944 0.10023 0.10360 Eigenvalues --- 0.10534 0.10994 0.11174 0.13578 0.14207 Eigenvalues --- 0.15595 0.15970 0.15992 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16022 0.16042 0.16193 Eigenvalues --- 0.16518 0.17193 0.18802 0.19817 0.20996 Eigenvalues --- 0.21614 0.22121 0.24568 0.25071 0.25266 Eigenvalues --- 0.26088 0.26729 0.27230 0.27308 0.28743 Eigenvalues --- 0.34099 0.34250 0.34303 0.34323 0.34360 Eigenvalues --- 0.34482 0.34594 0.34606 0.34639 0.34643 Eigenvalues --- 0.34826 0.34870 0.35050 0.35568 0.37515 Eigenvalues --- 0.38303 0.39670 0.40302 0.41216 0.41856 Eigenvalues --- 0.42649 0.46162 0.51168 0.51221 0.51377 Eigenvalues --- 0.58800 0.64482 0.983091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.184 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06645 -0.18931 0.10830 0.01456 Cosine: 0.994 > 0.500 Length: 0.908 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.02743417 RMS(Int)= 0.00022804 Iteration 2 RMS(Cart)= 0.00036932 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93845 0.00019 -0.00046 0.00120 0.00073 2.93918 R2 2.90282 -0.00034 0.00004 0.00049 0.00054 2.90336 R3 2.73616 -0.00052 -0.00041 -0.00072 -0.00113 2.73503 R4 2.07023 -0.00012 0.00009 -0.00068 -0.00060 2.06963 R5 2.91089 -0.00004 -0.00076 0.00113 0.00036 2.91125 R6 2.70201 -0.00034 0.00001 -0.00092 -0.00091 2.70109 R7 2.07549 0.00001 -0.00009 0.00009 0.00001 2.07549 R8 2.69291 0.00046 -0.00019 0.00373 0.00355 2.69645 R9 2.61566 0.00020 0.00083 -0.00095 -0.00013 2.61553 R10 2.08278 -0.00005 0.00008 -0.00055 -0.00046 2.08232 R11 2.69940 -0.00021 0.00001 -0.00161 -0.00159 2.69781 R12 2.92329 -0.00017 -0.00066 0.00026 -0.00040 2.92289 R13 2.68812 0.00013 0.00051 -0.00080 -0.00029 2.68783 R14 2.08107 -0.00002 -0.00015 0.00010 -0.00004 2.08103 R15 2.89717 -0.00001 -0.00017 0.00032 0.00014 2.89731 R16 2.07477 -0.00001 -0.00005 -0.00000 -0.00005 2.07472 R17 2.58887 -0.00073 -0.00098 0.00062 -0.00037 2.58851 R18 1.91718 -0.00099 -0.00094 -0.00075 -0.00169 1.91549 R19 2.31356 0.00032 0.00050 -0.00058 -0.00008 2.31348 R20 2.88426 -0.00074 -0.00147 0.00064 -0.00083 2.88344 R21 1.83247 0.00003 0.00008 0.00006 0.00014 1.83261 R22 1.83229 0.00010 0.00011 0.00014 0.00026 1.83255 R23 2.69323 0.00018 0.00007 0.00071 0.00078 2.69401 R24 2.68502 -0.00009 0.00025 -0.00109 -0.00083 2.68418 R25 2.08446 -0.00007 -0.00019 0.00015 -0.00004 2.08442 R26 2.07231 0.00020 0.00011 0.00058 0.00069 2.07300 R27 1.83056 0.00016 0.00015 0.00018 0.00033 1.83089 R28 2.06717 -0.00006 -0.00005 -0.00024 -0.00029 2.06688 R29 2.06895 -0.00003 -0.00008 -0.00002 -0.00010 2.06885 R30 2.06444 0.00001 0.00011 -0.00005 0.00006 2.06450 R31 2.06351 -0.00002 -0.00000 -0.00009 -0.00010 2.06341 R32 2.08056 -0.00009 -0.00014 -0.00023 -0.00036 2.08020 R33 2.06787 -0.00004 -0.00001 -0.00023 -0.00025 2.06762 A1 1.88859 -0.00011 -0.00021 0.00164 0.00144 1.89003 A2 1.96964 -0.00007 -0.00062 -0.00053 -0.00115 1.96849 A3 1.89648 0.00017 0.00060 -0.00123 -0.00064 1.89584 A4 1.91929 0.00032 0.00088 0.00161 0.00249 1.92177 A5 1.87733 -0.00014 -0.00112 0.00131 0.00020 1.87753 A6 1.91009 -0.00018 0.00043 -0.00270 -0.00227 1.90781 A7 1.96272 0.00028 -0.00150 0.00169 0.00018 1.96290 A8 1.93740 -0.00008 -0.00044 0.00058 0.00015 1.93756 A9 1.89815 0.00008 0.00124 -0.00081 0.00042 1.89857 A10 1.85313 -0.00017 -0.00001 -0.00040 -0.00041 1.85272 A11 1.87099 -0.00004 0.00086 0.00031 0.00117 1.87217 A12 1.94066 -0.00007 -0.00017 -0.00137 -0.00155 1.93912 A13 1.91112 0.00004 0.00133 -0.00147 -0.00014 1.91098 A14 1.91118 0.00013 0.00008 0.00133 0.00142 1.91260 A15 1.90488 -0.00009 -0.00105 0.00200 0.00096 1.90584 A16 1.89325 0.00004 0.00062 -0.00047 0.00014 1.89339 A17 1.91206 -0.00007 -0.00004 -0.00299 -0.00303 1.90903 A18 1.93125 -0.00005 -0.00092 0.00154 0.00062 1.93188 A19 2.00364 -0.00013 0.00023 -0.00074 -0.00052 2.00311 A20 1.96729 -0.00033 -0.00180 -0.00098 -0.00280 1.96449 A21 1.84400 0.00039 0.00066 0.00172 0.00237 1.84638 A22 1.86776 0.00007 0.00118 -0.00053 0.00066 1.86841 A23 1.94248 0.00005 -0.00018 0.00005 -0.00013 1.94235 A24 1.90526 0.00007 0.00031 0.00049 0.00080 1.90606 A25 1.93543 -0.00024 -0.00013 -0.00077 -0.00089 1.93454 A26 1.93971 0.00028 -0.00113 -0.00142 -0.00257 1.93714 A27 1.98036 -0.00009 -0.00033 -0.00154 -0.00189 1.97847 A28 1.80755 0.00000 0.00128 0.00096 0.00225 1.80981 A29 1.98165 -0.00036 -0.00055 -0.00307 -0.00363 1.97803 A30 1.88928 -0.00007 0.00028 0.00147 0.00176 1.89104 A31 1.85216 0.00027 0.00078 0.00453 0.00532 1.85747 A32 2.27621 0.00004 -0.00057 0.00184 0.00122 2.27743 A33 2.01903 -0.00010 0.00050 -0.00243 -0.00198 2.01704 A34 1.98492 0.00004 0.00020 -0.00110 -0.00094 1.98398 A35 2.11218 -0.00043 -0.00061 -0.00111 -0.00172 2.11046 A36 2.07205 0.00072 0.00158 0.00114 0.00271 2.07476 A37 2.09890 -0.00029 -0.00096 -0.00006 -0.00102 2.09789 A38 1.88691 -0.00033 -0.00091 -0.00106 -0.00197 1.88494 A39 1.88914 -0.00014 -0.00049 0.00077 0.00029 1.88942 A40 1.98287 0.00016 0.00061 -0.00060 0.00001 1.98288 A41 1.87322 0.00045 0.00045 0.00185 0.00230 1.87553 A42 1.87441 0.00002 0.00075 -0.00060 0.00015 1.87456 A43 1.94334 -0.00018 -0.00009 -0.00225 -0.00234 1.94100 A44 1.94806 -0.00018 -0.00024 0.00050 0.00026 1.94831 A45 1.95701 -0.00022 -0.00116 0.00009 -0.00107 1.95594 A46 1.86695 0.00010 0.00035 0.00032 0.00067 1.86762 A47 1.88054 -0.00014 -0.00058 -0.00066 -0.00124 1.87929 A48 1.88035 0.00008 0.00058 -0.00057 0.00001 1.88036 A49 1.89109 0.00005 0.00024 0.00035 0.00059 1.89168 A50 2.01997 -0.00004 -0.00000 -0.00063 -0.00063 2.01934 A51 1.86986 0.00007 0.00037 0.00080 0.00117 1.87103 A52 1.89968 -0.00006 -0.00063 0.00053 -0.00010 1.89958 A53 1.89747 -0.00008 -0.00052 -0.00036 -0.00088 1.89659 A54 1.85499 0.00015 0.00027 0.00007 0.00034 1.85533 A55 1.93649 -0.00002 0.00017 -0.00023 -0.00006 1.93643 A56 1.94271 -0.00003 0.00010 -0.00062 -0.00052 1.94219 A57 1.90742 -0.00007 -0.00024 -0.00013 -0.00037 1.90705 A58 1.92124 -0.00008 -0.00044 0.00021 -0.00024 1.92100 A59 1.90055 0.00006 0.00012 0.00069 0.00081 1.90136 D1 0.89019 0.00004 0.00345 -0.00508 -0.00163 0.88856 D2 -1.18309 0.00014 0.00475 -0.00608 -0.00134 -1.18443 D3 2.95966 0.00022 0.00442 -0.00420 0.00021 2.95988 D4 -1.23770 -0.00024 0.00289 -0.00792 -0.00504 -1.24274 D5 2.97220 -0.00015 0.00418 -0.00893 -0.00474 2.96745 D6 0.83177 -0.00006 0.00385 -0.00704 -0.00319 0.82858 D7 2.92371 -0.00009 0.00233 -0.00329 -0.00097 2.92274 D8 0.85042 0.00000 0.00363 -0.00430 -0.00067 0.84975 D9 -1.29001 0.00009 0.00330 -0.00241 0.00088 -1.28913 D10 -1.03929 0.00016 0.00243 0.00440 0.00683 -1.03246 D11 -3.11308 0.00000 0.00083 0.00506 0.00588 -3.10720 D12 1.05363 0.00004 0.00254 0.00109 0.00363 1.05726 D13 1.11924 0.00021 0.00209 0.00585 0.00794 1.12718 D14 -0.95455 0.00005 0.00049 0.00651 0.00699 -0.94755 D15 -3.07102 0.00008 0.00221 0.00253 0.00474 -3.06628 D16 -3.08517 0.00009 0.00243 0.00429 0.00672 -3.07845 D17 1.12423 -0.00007 0.00083 0.00494 0.00577 1.13000 D18 -0.99225 -0.00003 0.00255 0.00097 0.00352 -0.98872 D19 -1.57655 -0.00015 0.00139 -0.01974 -0.01835 -1.59490 D20 1.47513 -0.00037 0.00402 -0.04487 -0.04085 1.43428 D21 2.59613 -0.00019 0.00145 -0.02262 -0.02118 2.57495 D22 -0.63538 -0.00041 0.00408 -0.04776 -0.04367 -0.67905 D23 0.53752 -0.00010 0.00204 -0.02356 -0.02152 0.51600 D24 -2.69399 -0.00032 0.00467 -0.04869 -0.04402 -2.73801 D25 -0.78478 0.00002 -0.00859 0.00210 -0.00649 -0.79127 D26 1.34016 0.00015 -0.00944 0.00272 -0.00672 1.33343 D27 -2.87949 0.00009 -0.00869 0.00244 -0.00625 -2.88574 D28 1.33726 -0.00003 -0.01001 0.00355 -0.00647 1.33079 D29 -2.82100 0.00010 -0.01086 0.00417 -0.00670 -2.82769 D30 -0.75746 0.00004 -0.01011 0.00389 -0.00623 -0.76369 D31 -2.87013 -0.00022 -0.00979 0.00191 -0.00788 -2.87801 D32 -0.74520 -0.00009 -0.01064 0.00253 -0.00811 -0.75331 D33 1.31834 -0.00015 -0.00989 0.00225 -0.00764 1.31070 D34 -1.10211 0.00005 -0.00014 -0.00205 -0.00219 -1.10431 D35 3.04292 -0.00013 0.00194 -0.00420 -0.00224 3.04067 D36 1.01352 0.00005 0.00102 -0.00363 -0.00261 1.01091 D37 1.14462 -0.00007 -0.00371 0.00300 -0.00071 1.14391 D38 -3.05371 0.00014 -0.00246 0.00348 0.00101 -3.05269 D39 -0.94390 0.00006 -0.00323 0.00327 0.00004 -0.94386 D40 -3.02405 0.00009 0.00048 0.00419 0.00467 -3.01938 D41 1.17431 -0.00006 -0.00154 0.00546 0.00392 1.17823 D42 -0.92359 0.00003 -0.00133 0.00850 0.00717 -0.91641 D43 -1.00252 -0.00009 -0.00139 -0.00775 -0.00915 -1.01167 D44 1.25582 -0.00041 -0.00343 -0.01457 -0.01800 1.23782 D45 -3.02739 -0.00013 -0.00190 -0.00935 -0.01125 -3.03864 D46 0.79923 0.00010 0.00766 0.00427 0.01192 0.81115 D47 -1.45842 0.00028 0.00958 0.01028 0.01985 -1.43857 D48 2.77311 0.00020 0.00875 0.00550 0.01425 2.78736 D49 -1.26897 -0.00021 0.00816 0.00270 0.01086 -1.25811 D50 2.75656 -0.00003 0.01008 0.00872 0.01879 2.77535 D51 0.70490 -0.00010 0.00926 0.00394 0.01319 0.71809 D52 2.87220 0.00002 0.00822 0.00331 0.01152 2.88372 D53 0.61455 0.00020 0.01015 0.00932 0.01946 0.63400 D54 -1.43711 0.00012 0.00932 0.00454 0.01385 -1.42326 D55 -3.11891 0.00019 -0.00026 0.01992 0.01967 -3.09924 D56 -0.97805 0.00006 -0.00215 0.01985 0.01770 -0.96035 D57 1.14652 0.00001 -0.00195 0.01997 0.01801 1.16453 D58 0.98041 -0.00001 -0.00019 -0.00973 -0.00992 0.97049 D59 3.07727 0.00003 0.00019 -0.00846 -0.00828 3.06900 D60 -1.16747 0.00006 0.00101 -0.00967 -0.00866 -1.17613 D61 -3.06589 -0.00002 -0.00257 -0.01585 -0.01842 -3.08431 D62 -0.96903 0.00003 -0.00220 -0.01458 -0.01678 -0.98581 D63 1.06942 0.00006 -0.00137 -0.01579 -0.01716 1.05226 D64 -0.99279 -0.00013 -0.00203 -0.01281 -0.01484 -1.00763 D65 1.10407 -0.00009 -0.00165 -0.01155 -0.01320 1.09087 D66 -3.14067 -0.00006 -0.00083 -0.01275 -0.01358 3.12893 D67 3.11571 -0.00018 0.00090 -0.01578 -0.01489 3.10082 D68 -0.03672 -0.00019 0.00141 -0.01872 -0.01731 -0.05403 D69 0.06262 0.00005 -0.00170 0.00901 0.00732 0.06994 D70 -3.08981 0.00004 -0.00118 0.00608 0.00490 -3.08491 D71 2.23434 0.00006 -0.00165 0.01908 0.01744 2.25178 D72 -2.03135 0.00020 -0.00078 0.01990 0.01912 -2.01223 D73 0.10422 0.00011 -0.00127 0.01925 0.01799 0.12220 D74 -0.91801 0.00005 -0.00114 0.01617 0.01503 -0.90298 D75 1.09950 0.00019 -0.00027 0.01698 0.01671 1.11621 D76 -3.04813 0.00010 -0.00076 0.01633 0.01558 -3.03255 D77 3.11737 0.00013 -0.00146 0.02462 0.02317 3.14054 D78 1.04556 0.00015 -0.00143 0.02487 0.02344 1.06900 D79 -1.07390 0.00010 -0.00177 0.02457 0.02280 -1.05110 D80 -3.09401 0.00002 0.00158 -0.01096 -0.00938 -3.10340 D81 1.13982 -0.00018 0.00053 -0.01164 -0.01112 1.12870 D82 -0.95459 -0.00003 0.00105 -0.01246 -0.01141 -0.96600 Item Value Threshold Converged? Maximum Force 0.000991 0.002500 YES RMS Force 0.000204 0.001667 YES Maximum Displacement 0.116414 0.010000 NO RMS Displacement 0.027407 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555350 0.000000 3 C 1.536391 2.505896 0.000000 4 O 2.420644 2.864685 1.426902 0.000000 5 C 2.573661 1.540566 2.903948 2.452013 0.000000 6 C 2.943326 2.567846 2.404395 1.427618 1.546725 7 N 1.447318 2.501499 2.446276 2.896169 3.146098 8 C 2.558402 3.442626 3.729713 4.258503 4.241328 9 O 3.641443 4.459057 4.633842 4.923368 4.993734 10 O 2.461013 1.429357 2.990711 3.540575 2.375214 11 O 3.061729 2.364080 3.628698 3.012348 1.422340 12 O 2.387827 3.731329 1.384080 2.281221 4.189146 13 C 3.838132 3.318523 3.066279 2.474749 2.573233 14 O 4.720078 4.543367 3.565680 2.815116 3.782922 15 C 3.056108 3.782252 4.415878 5.257656 4.964360 16 C 3.695434 4.855721 2.351304 2.825063 5.083756 17 H 1.095202 2.169463 2.139185 3.345635 3.493935 18 H 2.173773 1.098305 3.451154 3.796481 2.141049 19 H 2.165190 2.729626 1.101916 2.072131 3.203767 20 H 3.484716 2.140338 3.813507 3.375949 1.101234 21 H 3.838142 3.472443 3.284628 1.996393 2.160292 22 H 2.094873 2.953203 2.585941 2.538776 3.093589 23 H 2.642619 1.959640 3.369948 4.203414 3.226661 24 H 3.895493 3.221202 4.204122 3.291335 1.956433 25 H 4.571064 3.713909 4.043171 3.387908 2.757404 26 H 3.559305 3.065612 2.871413 2.821942 2.844034 27 H 5.404553 5.159143 4.253450 3.698960 4.500751 28 H 3.861012 4.260200 5.310532 6.021908 5.362301 29 H 3.751768 4.709086 4.920777 5.869724 5.907695 30 H 2.668390 3.252576 4.061339 5.060265 4.639197 31 H 4.408676 5.721239 3.254665 3.764525 6.030209 32 H 4.019361 5.022502 2.654185 3.302290 5.344265 33 H 4.094876 5.060954 2.648384 2.527999 4.951529 6 7 8 9 10 6 C 0.000000 7 N 3.593970 0.000000 8 C 4.907503 1.369779 0.000000 9 O 5.607702 2.257975 1.224241 0.000000 10 O 3.066214 3.738530 4.647102 5.755562 0.000000 11 O 2.452115 2.950697 3.801430 4.250130 3.569246 12 O 3.586601 2.778192 3.833907 4.584891 4.252596 13 C 1.533193 4.829527 6.149329 6.976548 3.120063 14 O 2.382239 5.597948 6.964484 7.704157 4.403802 15 C 5.799198 2.494615 1.525849 2.388781 4.676585 16 C 4.101223 4.155295 5.226766 5.885154 5.157610 17 H 3.897065 2.083868 2.750310 3.944780 2.621862 18 H 3.476231 2.661645 3.194263 4.153775 2.092798 19 H 2.625867 3.390139 4.610611 5.612405 2.643264 20 H 2.173918 4.166797 5.166406 5.931132 2.453181 21 H 1.097892 4.191206 5.453052 5.959620 4.085275 22 H 3.304254 1.013634 2.004680 2.409930 4.254659 23 H 3.943597 3.916011 4.621299 5.799961 0.969777 24 H 2.576239 3.742690 4.609250 4.904709 4.294104 25 H 2.139874 5.520367 6.779499 7.581404 3.421199 26 H 2.184281 4.786809 6.052267 7.017507 2.467684 27 H 3.227753 6.404269 7.761931 8.562742 4.771891 28 H 6.396770 3.232703 2.131040 2.639046 5.177349 29 H 6.589074 3.161811 2.140223 2.723703 5.514751 30 H 5.490969 2.673045 2.228791 3.316608 3.878210 31 H 5.110818 4.642343 5.522266 6.056711 6.091886 32 H 4.348090 4.784003 5.875525 6.672187 5.012335 33 H 3.741409 4.464424 5.638479 6.188230 5.437045 11 12 13 14 15 11 O 0.000000 12 O 4.669815 0.000000 13 C 3.788566 4.240152 0.000000 14 O 4.802944 4.397878 1.420409 0.000000 15 C 4.767599 4.556048 6.829569 7.766403 0.000000 16 C 5.676604 1.425609 4.421084 4.126968 5.960776 17 H 4.053001 2.657513 4.546660 5.415703 2.707641 18 H 2.440864 4.536444 4.311104 5.578298 3.339074 19 H 4.247663 2.051223 2.692400 3.200419 5.049764 20 H 2.085733 5.159036 2.652570 3.986728 5.728236 21 H 2.562087 4.276989 2.123205 2.563874 6.514008 22 H 2.652873 2.856432 4.698714 5.321074 3.382623 23 H 4.273429 4.452442 3.994776 5.201486 4.344005 24 H 0.969744 5.207251 3.873120 4.738527 5.677424 25 H 3.924956 5.283172 1.103028 2.095061 7.423542 26 H 4.212331 4.066710 1.096983 2.095642 6.507160 27 H 5.625280 5.058506 1.947296 0.968867 8.458685 28 H 4.995729 5.569606 7.468613 8.499658 1.093747 29 H 5.734508 4.767633 7.588714 8.417013 1.094791 30 H 4.744645 4.375350 6.323158 7.325358 1.092488 31 H 6.490452 2.024489 5.507573 5.159575 6.234046 32 H 6.165492 2.089567 4.298981 3.967420 6.410588 33 H 5.482978 2.088460 4.075442 3.540186 6.563787 16 17 18 19 20 16 C 0.000000 17 H 3.944430 0.000000 18 H 5.775273 2.580726 0.000000 19 H 2.574061 2.438986 3.767154 0.000000 20 H 5.967427 4.262368 2.536613 3.872908 0.000000 21 H 4.653152 4.861123 4.232341 3.622971 2.632919 22 H 4.066672 2.948127 3.215683 3.642924 4.171981 23 H 5.421032 2.394539 2.325966 2.988598 3.350535 24 H 6.055923 4.931452 3.371650 4.803359 2.375665 25 H 5.520756 5.289480 4.552363 3.685641 2.398198 26 H 4.308624 4.033598 4.089811 2.167634 2.902944 27 H 4.663808 5.985551 6.198455 3.680541 4.547451 28 H 6.987538 3.610079 3.558485 5.937026 6.012971 29 H 6.096429 3.247083 4.378444 5.548593 6.721500 30 H 5.748884 2.053068 2.879232 4.483958 5.301927 31 H 1.091909 4.535684 6.559289 3.564511 6.964030 32 H 1.100792 4.102662 6.004084 2.395075 6.095097 33 H 1.094138 4.583100 6.018404 2.934320 5.807129 21 22 23 24 25 21 H 0.000000 22 H 3.663768 0.000000 23 H 4.986662 4.613744 0.000000 24 H 2.268221 3.245722 5.083086 0.000000 25 H 2.432633 5.382717 4.344339 3.874309 0.000000 26 H 3.054270 4.878862 3.216980 4.513974 1.768574 27 H 3.460692 6.205403 5.515942 5.576769 2.364947 28 H 7.046626 4.017028 4.845538 5.884892 7.943871 29 H 7.310255 3.991265 5.105210 6.618801 8.270106 30 H 6.335882 3.672191 3.403426 5.701575 6.899149 31 H 5.600552 4.553307 6.263298 6.879777 6.605250 32 H 5.020400 4.839962 5.214953 6.575514 5.390126 33 H 4.068242 4.143028 5.871060 5.691646 5.139338 26 27 28 29 30 26 H 0.000000 27 H 2.311141 0.000000 28 H 7.185787 9.201951 0.000000 29 H 7.224518 9.096114 1.761563 0.000000 30 H 5.858506 7.929693 1.778053 1.776995 0.000000 31 H 5.391290 5.676277 7.288781 6.186168 6.133726 32 H 3.984749 4.295316 7.446577 6.558749 6.021870 33 H 4.222923 4.152263 7.530193 6.803984 6.409542 31 32 33 31 H 0.000000 32 H 1.788070 0.000000 33 H 1.791420 1.786265 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735577 0.105393 0.661439 2 6 0 0.219081 -1.352566 0.824839 3 6 0 -0.468853 1.013884 0.370770 4 8 0 -1.121849 0.572744 -0.818786 5 6 0 -0.681998 -1.792456 -0.344732 6 6 0 -1.726422 -0.717210 -0.726023 7 7 0 1.722419 0.236025 -0.389184 8 6 0 3.088641 0.149486 -0.341841 9 8 0 3.760932 0.248794 -1.360138 10 8 0 -0.571432 -1.486697 2.008123 11 8 0 0.197071 -2.065890 -1.428948 12 8 0 -0.033598 2.313275 0.176317 13 6 0 -2.974858 -0.740856 0.163656 14 8 0 -3.875309 0.235655 -0.339508 15 6 0 3.767536 -0.056430 1.009054 16 6 0 -1.093867 3.258687 0.056374 17 1 0 1.172994 0.430040 1.611565 18 1 0 1.081124 -2.032793 0.845953 19 1 0 -1.174155 0.961932 1.215796 20 1 0 -1.204369 -2.707181 -0.023603 21 1 0 -2.070554 -0.917158 -1.749234 22 1 0 1.352260 0.320172 -1.329054 23 1 0 -0.001634 -1.304552 2.771418 24 1 0 -0.338161 -2.310220 -2.199813 25 1 0 -3.402121 -1.756119 0.105699 26 1 0 -2.716787 -0.560868 1.214548 27 1 0 -4.650734 0.247769 0.241243 28 1 0 4.454494 -0.901898 0.911303 29 1 0 4.372820 0.828704 1.229815 30 1 0 3.098132 -0.241486 1.852370 31 1 0 -0.621429 4.232086 -0.090470 32 1 0 -1.703099 3.285198 0.972822 33 1 0 -1.741259 3.023557 -0.793764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7387851 0.3863497 0.3212879 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1292.6420128109 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.230526123 A.U. after 11 cycles Convg = 0.6243D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000604585 RMS 0.000141495 Step number 8 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 1.32D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00139 0.00302 0.00521 0.00788 0.01146 Eigenvalues --- 0.01226 0.01288 0.01345 0.01359 0.01389 Eigenvalues --- 0.01470 0.02019 0.02121 0.02960 0.03258 Eigenvalues --- 0.03495 0.04570 0.04729 0.04840 0.05053 Eigenvalues --- 0.05256 0.05618 0.05744 0.05980 0.06075 Eigenvalues --- 0.06364 0.06623 0.07101 0.07150 0.07286 Eigenvalues --- 0.07800 0.08070 0.09020 0.10021 0.10374 Eigenvalues --- 0.10536 0.11053 0.11187 0.13593 0.14377 Eigenvalues --- 0.15521 0.15975 0.15991 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.16043 0.16137 0.16261 Eigenvalues --- 0.16504 0.17246 0.19036 0.19772 0.21361 Eigenvalues --- 0.22090 0.22994 0.24254 0.25053 0.25382 Eigenvalues --- 0.26111 0.26727 0.27219 0.27419 0.29335 Eigenvalues --- 0.34081 0.34244 0.34301 0.34321 0.34360 Eigenvalues --- 0.34485 0.34605 0.34609 0.34639 0.34642 Eigenvalues --- 0.34826 0.34903 0.35388 0.35652 0.38137 Eigenvalues --- 0.38522 0.39784 0.40403 0.41393 0.41866 Eigenvalues --- 0.43700 0.46932 0.51179 0.51260 0.51613 Eigenvalues --- 0.59004 0.64757 0.993811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.370 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.24985 -0.42778 -0.35717 -0.43060 -0.03430 Cosine: 0.779 > 0.500 Length: 1.274 GDIIS step was calculated using 5 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.07979851 RMS(Int)= 0.00258715 Iteration 2 RMS(Cart)= 0.00398862 RMS(Int)= 0.00011931 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00011921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011921 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93918 0.00015 0.00031 0.00096 0.00127 2.94045 R2 2.90336 -0.00036 0.00277 -0.00304 -0.00025 2.90311 R3 2.73503 -0.00010 -0.00134 -0.00050 -0.00184 2.73320 R4 2.06963 -0.00008 -0.00110 -0.00105 -0.00215 2.06748 R5 2.91125 -0.00007 0.00286 -0.00140 0.00144 2.91269 R6 2.70109 0.00013 -0.00131 0.00002 -0.00129 2.69981 R7 2.07549 0.00006 -0.00002 0.00042 0.00040 2.07590 R8 2.69645 -0.00020 0.00803 0.00090 0.00895 2.70541 R9 2.61553 -0.00014 -0.00077 -0.00154 -0.00231 2.61322 R10 2.08232 -0.00003 -0.00135 -0.00016 -0.00151 2.08081 R11 2.69781 0.00021 -0.00206 -0.00037 -0.00242 2.69539 R12 2.92289 0.00003 0.00185 -0.00088 0.00094 2.92383 R13 2.68783 0.00020 -0.00178 0.00092 -0.00086 2.68698 R14 2.08103 0.00002 -0.00001 0.00025 0.00024 2.08127 R15 2.89731 0.00019 0.00118 0.00099 0.00217 2.89948 R16 2.07472 0.00002 -0.00012 0.00016 0.00004 2.07475 R17 2.58851 -0.00032 0.00140 -0.00001 0.00139 2.58989 R18 1.91549 -0.00016 -0.00151 -0.00042 -0.00194 1.91356 R19 2.31348 0.00060 -0.00109 0.00047 -0.00062 2.31286 R20 2.88344 -0.00054 0.00140 -0.00164 -0.00023 2.88320 R21 1.83261 -0.00003 0.00037 -0.00023 0.00014 1.83276 R22 1.83255 -0.00004 0.00044 -0.00020 0.00024 1.83279 R23 2.69401 -0.00005 0.00147 0.00035 0.00183 2.69584 R24 2.68418 0.00033 -0.00232 0.00053 -0.00179 2.68240 R25 2.08442 -0.00006 0.00024 -0.00021 0.00003 2.08445 R26 2.07300 -0.00030 0.00078 -0.00064 0.00014 2.07313 R27 1.83089 -0.00001 0.00043 0.00002 0.00045 1.83134 R28 2.06688 -0.00004 -0.00045 -0.00033 -0.00078 2.06610 R29 2.06885 0.00002 -0.00008 0.00015 0.00007 2.06893 R30 2.06450 0.00003 -0.00020 -0.00009 -0.00028 2.06422 R31 2.06341 0.00000 -0.00023 -0.00001 -0.00025 2.06316 R32 2.08020 0.00002 -0.00057 0.00007 -0.00050 2.07969 R33 2.06762 0.00000 -0.00045 -0.00011 -0.00056 2.06706 A1 1.89003 0.00008 0.00142 0.00113 0.00250 1.89253 A2 1.96849 -0.00010 -0.00399 -0.00064 -0.00464 1.96384 A3 1.89584 0.00010 -0.00216 0.00084 -0.00133 1.89451 A4 1.92177 0.00012 0.00266 0.00358 0.00626 1.92803 A5 1.87753 -0.00012 0.00467 -0.00281 0.00189 1.87942 A6 1.90781 -0.00008 -0.00218 -0.00223 -0.00445 1.90336 A7 1.96290 -0.00008 -0.00011 -0.00049 -0.00073 1.96217 A8 1.93756 0.00010 0.00197 0.00075 0.00272 1.94027 A9 1.89857 0.00001 -0.00272 -0.00001 -0.00269 1.89589 A10 1.85272 0.00004 0.00350 -0.00117 0.00234 1.85506 A11 1.87217 0.00007 0.00071 0.00007 0.00082 1.87299 A12 1.93912 -0.00015 -0.00330 0.00083 -0.00249 1.93663 A13 1.91098 -0.00006 -0.00279 -0.00238 -0.00522 1.90576 A14 1.91260 -0.00004 0.00332 0.00092 0.00424 1.91684 A15 1.90584 -0.00001 0.00464 -0.00143 0.00317 1.90901 A16 1.89339 0.00002 -0.00012 0.00054 0.00045 1.89384 A17 1.90903 0.00016 -0.00686 0.00307 -0.00377 1.90526 A18 1.93188 -0.00007 0.00175 -0.00073 0.00097 1.93285 A19 2.00311 0.00011 0.00168 -0.00153 0.00004 2.00316 A20 1.96449 0.00006 -0.00092 -0.00197 -0.00304 1.96145 A21 1.84638 -0.00015 0.00182 -0.00265 -0.00080 1.84558 A22 1.86841 0.00015 -0.00052 0.00281 0.00233 1.87074 A23 1.94235 0.00011 -0.00260 0.00099 -0.00159 1.94076 A24 1.90606 -0.00006 0.00242 0.00139 0.00385 1.90992 A25 1.93454 -0.00010 -0.00016 -0.00063 -0.00082 1.93372 A26 1.93714 -0.00024 -0.00244 -0.00111 -0.00366 1.93348 A27 1.97847 0.00030 -0.00199 0.00648 0.00449 1.98296 A28 1.80981 0.00000 0.00009 -0.00105 -0.00094 1.80886 A29 1.97803 0.00023 -0.00442 0.00078 -0.00363 1.97440 A30 1.89104 -0.00002 0.00303 -0.00230 0.00077 1.89181 A31 1.85747 -0.00031 0.00704 -0.00356 0.00346 1.86093 A32 2.27743 -0.00010 0.00415 0.00051 0.00379 2.28122 A33 2.01704 0.00010 -0.00508 -0.00083 -0.00679 2.01026 A34 1.98398 -0.00002 -0.00211 -0.00210 -0.00510 1.97887 A35 2.11046 -0.00012 -0.00214 -0.00150 -0.00366 2.10680 A36 2.07476 0.00029 0.00302 0.00243 0.00544 2.08019 A37 2.09789 -0.00017 -0.00093 -0.00100 -0.00195 2.09593 A38 1.88494 0.00003 -0.00151 -0.00023 -0.00174 1.88321 A39 1.88942 -0.00019 0.00200 -0.00139 0.00061 1.89003 A40 1.98288 -0.00008 -0.00067 -0.00092 -0.00159 1.98129 A41 1.87553 -0.00006 0.00344 0.00034 0.00378 1.87931 A42 1.87456 0.00010 -0.00023 0.00057 0.00033 1.87490 A43 1.94100 0.00011 -0.00383 0.00025 -0.00358 1.93742 A44 1.94831 -0.00007 0.00129 -0.00082 0.00046 1.94877 A45 1.95594 -0.00002 -0.00110 0.00010 -0.00099 1.95495 A46 1.86762 -0.00005 0.00037 -0.00042 -0.00006 1.86756 A47 1.87929 0.00001 -0.00192 0.00044 -0.00148 1.87781 A48 1.88036 0.00002 -0.00092 -0.00030 -0.00123 1.87913 A49 1.89168 -0.00001 0.00103 -0.00035 0.00067 1.89236 A50 2.01934 0.00013 -0.00151 0.00144 -0.00006 2.01927 A51 1.87103 0.00003 0.00141 0.00083 0.00223 1.87326 A52 1.89958 -0.00006 0.00076 0.00009 0.00085 1.90043 A53 1.89659 -0.00010 -0.00052 -0.00171 -0.00223 1.89436 A54 1.85533 0.00005 -0.00014 0.00063 0.00050 1.85583 A55 1.93643 -0.00004 0.00013 -0.00082 -0.00069 1.93574 A56 1.94219 -0.00001 -0.00115 -0.00052 -0.00166 1.94053 A57 1.90705 -0.00001 -0.00038 -0.00013 -0.00051 1.90654 A58 1.92100 -0.00003 0.00017 0.00000 0.00018 1.92118 A59 1.90136 0.00004 0.00132 0.00082 0.00214 1.90351 D1 0.88856 0.00000 0.00113 0.00087 0.00198 0.89054 D2 -1.18443 -0.00007 -0.00453 0.00217 -0.00236 -1.18679 D3 2.95988 0.00004 0.00017 0.00065 0.00080 2.96067 D4 -1.24274 -0.00014 -0.00062 -0.00404 -0.00466 -1.24740 D5 2.96745 -0.00021 -0.00628 -0.00274 -0.00901 2.95845 D6 0.82858 -0.00010 -0.00159 -0.00426 -0.00585 0.82273 D7 2.92274 -0.00005 0.00628 -0.00139 0.00486 2.92760 D8 0.84975 -0.00012 0.00062 -0.00009 0.00052 0.85026 D9 -1.28913 -0.00001 0.00531 -0.00162 0.00368 -1.28545 D10 -1.03246 -0.00001 0.00348 -0.00029 0.00320 -1.02926 D11 -3.10720 0.00002 0.00333 -0.00007 0.00327 -3.10393 D12 1.05726 0.00013 -0.00375 0.00116 -0.00262 1.05464 D13 1.12718 -0.00001 0.00115 0.00196 0.00312 1.13030 D14 -0.94755 0.00002 0.00099 0.00218 0.00319 -0.94437 D15 -3.06628 0.00014 -0.00608 0.00340 -0.00270 -3.06898 D16 -3.07845 -0.00011 0.00279 -0.00037 0.00244 -3.07601 D17 1.13000 -0.00008 0.00264 -0.00015 0.00250 1.13250 D18 -0.98872 0.00004 -0.00444 0.00107 -0.00338 -0.99211 D19 -1.59490 -0.00015 -0.03411 -0.03794 -0.07214 -1.66704 D20 1.43428 -0.00030 -0.07830 -0.06673 -0.14503 1.28925 D21 2.57495 -0.00027 -0.03511 -0.04149 -0.07662 2.49833 D22 -0.67905 -0.00042 -0.07930 -0.07029 -0.14951 -0.82856 D23 0.51600 -0.00014 -0.04106 -0.03885 -0.07994 0.43606 D24 -2.73801 -0.00029 -0.08525 -0.06764 -0.15283 -2.89084 D25 -0.79127 -0.00004 -0.00423 -0.00181 -0.00603 -0.79730 D26 1.33343 0.00003 -0.00678 -0.00352 -0.01030 1.32314 D27 -2.88574 -0.00009 -0.00633 -0.00420 -0.01051 -2.89625 D28 1.33079 0.00007 0.00039 -0.00195 -0.00155 1.32924 D29 -2.82769 0.00013 -0.00215 -0.00366 -0.00582 -2.83351 D30 -0.76369 0.00001 -0.00170 -0.00434 -0.00603 -0.76971 D31 -2.87801 -0.00005 -0.00128 -0.00155 -0.00282 -2.88083 D32 -0.75331 0.00002 -0.00383 -0.00326 -0.00709 -0.76040 D33 1.31070 -0.00010 -0.00338 -0.00394 -0.00730 1.30340 D34 -1.10431 -0.00003 -0.00275 -0.00604 -0.00884 -1.11315 D35 3.04067 -0.00002 -0.00595 -0.00514 -0.01106 3.02962 D36 1.01091 -0.00005 -0.00713 -0.00498 -0.01210 0.99881 D37 1.14391 0.00016 0.00016 0.00329 0.00342 1.14733 D38 -3.05269 0.00009 0.00245 0.00333 0.00577 -3.04693 D39 -0.94386 0.00012 0.00038 0.00461 0.00497 -0.93889 D40 -3.01938 0.00002 0.00686 0.00921 0.01605 -3.00333 D41 1.17823 0.00011 0.00838 0.01124 0.01964 1.19787 D42 -0.91641 -0.00006 0.01582 0.00757 0.02339 -0.89302 D43 -1.01167 -0.00013 -0.00542 -0.00670 -0.01209 -1.02376 D44 1.23782 0.00024 -0.01536 -0.00114 -0.01648 1.22134 D45 -3.03864 0.00001 -0.00789 -0.00293 -0.01080 -3.04945 D46 0.81115 0.00005 0.00605 0.00540 0.01146 0.82261 D47 -1.43857 -0.00034 0.01471 -0.00321 0.01148 -1.42709 D48 2.78736 -0.00008 0.00659 0.00228 0.00885 2.79620 D49 -1.25811 0.00013 0.00614 0.00942 0.01558 -1.24253 D50 2.77535 -0.00026 0.01480 0.00081 0.01560 2.79096 D51 0.71809 -0.00000 0.00668 0.00630 0.01297 0.73107 D52 2.88372 0.00023 0.00642 0.00860 0.01503 2.89875 D53 0.63400 -0.00016 0.01507 -0.00001 0.01505 0.64905 D54 -1.42326 0.00010 0.00696 0.00548 0.01242 -1.41084 D55 -3.09924 0.00005 0.03753 0.02397 0.06157 -3.03767 D56 -0.96035 0.00009 0.03606 0.02043 0.05642 -0.90393 D57 1.16453 0.00001 0.03721 0.02245 0.05967 1.22420 D58 0.97049 -0.00004 -0.02753 -0.02279 -0.05028 0.92021 D59 3.06900 -0.00010 -0.02427 -0.02326 -0.04749 3.02151 D60 -1.17613 -0.00004 -0.02606 -0.02329 -0.04932 -1.22544 D61 -3.08431 0.00009 -0.03666 -0.01796 -0.05466 -3.13896 D62 -0.98581 0.00003 -0.03340 -0.01843 -0.05186 -1.03767 D63 1.05226 0.00009 -0.03519 -0.01847 -0.05369 0.99857 D64 -1.00763 -0.00001 -0.03084 -0.02268 -0.05353 -1.06116 D65 1.09087 -0.00007 -0.02757 -0.02315 -0.05073 1.04014 D66 3.12893 -0.00001 -0.02937 -0.02319 -0.05256 3.07637 D67 3.10082 -0.00010 -0.02712 -0.01857 -0.04570 3.05512 D68 -0.05403 -0.00015 -0.03246 -0.02416 -0.05663 -0.11066 D69 0.06994 0.00004 0.01651 0.00973 0.02625 0.09619 D70 -3.08491 -0.00001 0.01116 0.00414 0.01532 -3.06959 D71 2.25178 0.00014 0.03279 0.03354 0.06634 2.31812 D72 -2.01223 0.00018 0.03448 0.03418 0.06866 -1.94356 D73 0.12220 0.00012 0.03354 0.03268 0.06622 0.18842 D74 -0.90298 0.00010 0.02748 0.02799 0.05546 -0.84751 D75 1.11621 0.00014 0.02916 0.02863 0.05779 1.17400 D76 -3.03255 0.00008 0.02823 0.02713 0.05535 -2.97720 D77 3.14054 0.00006 0.04429 0.02619 0.07048 -3.07216 D78 1.06900 0.00007 0.04476 0.02641 0.07118 1.14017 D79 -1.05110 0.00005 0.04377 0.02630 0.07007 -0.98104 D80 -3.10340 -0.00006 -0.01833 -0.01506 -0.03339 -3.13678 D81 1.12870 -0.00011 -0.02087 -0.01550 -0.03636 1.09234 D82 -0.96600 0.00002 -0.02146 -0.01446 -0.03592 -1.00192 Item Value Threshold Converged? Maximum Force 0.000605 0.002500 YES RMS Force 0.000141 0.001667 YES Maximum Displacement 0.416341 0.010000 NO RMS Displacement 0.079767 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556021 0.000000 3 C 1.536258 2.508595 0.000000 4 O 2.419856 2.862552 1.431639 0.000000 5 C 2.574222 1.541329 2.908172 2.448313 0.000000 6 C 2.942927 2.566284 2.407342 1.426336 1.547222 7 N 1.446347 2.497412 2.450713 2.900915 3.143882 8 C 2.560407 3.471769 3.717937 4.260709 4.276938 9 O 3.639371 4.456190 4.634421 4.926862 4.993308 10 O 2.463317 1.428676 2.997699 3.543351 2.377386 11 O 3.054605 2.363636 3.622326 2.997887 1.421887 12 O 2.390294 3.734432 1.382858 2.284483 4.191146 13 C 3.829030 3.306968 3.064129 2.478307 2.571531 14 O 4.677298 4.513300 3.517068 2.798399 3.784553 15 C 3.069753 3.888221 4.378067 5.255833 5.075868 16 C 3.696096 4.856601 2.349878 2.837598 5.088677 17 H 1.094062 2.168224 2.139655 3.346520 3.493437 18 H 2.172519 1.098518 3.452153 3.793503 2.142491 19 H 2.166816 2.733866 1.101116 2.072922 3.208104 20 H 3.487875 2.142856 3.823165 3.376480 1.101359 21 H 3.840867 3.473346 3.288164 1.994605 2.161319 22 H 2.088904 2.879274 2.637697 2.568133 3.004571 23 H 2.648001 1.957925 3.382090 4.210783 3.227345 24 H 3.867261 3.219489 4.165202 3.235816 1.956531 25 H 4.588053 3.737318 4.055380 3.388322 2.778896 26 H 3.545867 3.027077 2.889974 2.845258 2.814741 27 H 5.375835 5.133869 4.228097 3.698102 4.498994 28 H 3.895729 4.407877 5.307645 6.072597 5.542527 29 H 3.736975 4.788871 4.822289 5.795557 5.973417 30 H 2.692747 3.383046 4.032509 5.072806 4.770155 31 H 4.414245 5.724584 3.252570 3.747281 6.019357 32 H 4.029954 5.050848 2.683081 3.369010 5.397346 33 H 4.077844 5.028997 2.616096 2.513736 4.923047 6 7 8 9 10 6 C 0.000000 7 N 3.598705 0.000000 8 C 4.929988 1.370513 0.000000 9 O 5.614503 2.256008 1.223913 0.000000 10 O 3.065220 3.735750 4.667061 5.750974 0.000000 11 O 2.450835 2.938436 3.841307 4.243632 3.570570 12 O 3.587569 2.786939 3.802705 4.588031 4.260505 13 C 1.534341 4.827736 6.159831 6.976904 3.105623 14 O 2.385726 5.575575 6.943667 7.691454 4.362242 15 C 5.854799 2.499105 1.525725 2.387076 4.763425 16 C 4.106517 4.169642 5.199090 5.898254 5.158790 17 H 3.895852 2.078964 2.734337 3.936700 2.623652 18 H 3.476342 2.651851 3.234200 4.145891 2.090626 19 H 2.623632 3.393847 4.601248 5.612663 2.654215 20 H 2.177294 4.162713 5.204280 5.925820 2.461005 21 H 1.097913 4.201808 5.485534 5.975411 4.084123 22 H 3.277821 1.012610 2.001290 2.402447 4.202606 23 H 3.944860 3.913071 4.634420 5.792070 0.969852 24 H 2.551498 3.704155 4.625537 4.875197 4.300643 25 H 2.141136 5.536305 6.820629 7.598395 3.449872 26 H 2.182777 4.778697 6.048435 7.006384 2.419478 27 H 3.230501 6.392378 7.749570 8.557105 4.735179 28 H 6.518670 3.254425 2.129713 2.617785 5.298695 29 H 6.580041 3.141308 2.140643 2.743546 5.586493 30 H 5.562474 2.683892 2.228519 3.312776 3.988871 31 H 5.092975 4.645572 5.478037 6.051863 6.109854 32 H 4.416050 4.798204 5.835538 6.670073 5.044113 33 H 3.705676 4.488784 5.639144 6.236233 5.386858 11 12 13 14 15 11 O 0.000000 12 O 4.659385 0.000000 13 C 3.789285 4.238263 0.000000 14 O 4.814861 4.344520 1.419463 0.000000 15 C 4.896194 4.450996 6.866215 7.737929 0.000000 16 C 5.673493 1.426575 4.421241 4.070454 5.843521 17 H 4.044942 2.663142 4.535146 5.361103 2.677600 18 H 2.444128 4.537717 4.301552 5.555290 3.500703 19 H 4.243164 2.050220 2.682646 3.127733 5.018790 20 H 2.084861 5.166009 2.658176 4.003742 5.862317 21 H 2.565894 4.278484 2.126846 2.596816 6.581876 22 H 2.516910 2.965277 4.681036 5.322205 3.382315 23 H 4.271575 4.467800 3.983001 5.155827 4.419249 24 H 0.969868 5.155445 3.866711 4.745832 5.786336 25 H 3.943312 5.289003 1.103044 2.094567 7.520672 26 H 4.186894 4.095411 1.097055 2.094186 6.521965 27 H 5.631663 5.032197 1.945633 0.969103 8.438958 28 H 5.205790 5.489725 7.569076 8.540117 1.093333 29 H 5.816284 4.585624 7.562225 8.304953 1.094830 30 H 4.886018 4.277458 6.374264 7.304440 1.092338 31 H 6.458955 2.025585 5.498266 5.089481 6.094777 32 H 6.204477 2.089716 4.371585 3.982392 6.271137 33 H 5.467775 2.087914 4.012880 3.427400 6.482943 16 17 18 19 20 16 C 0.000000 17 H 3.943727 0.000000 18 H 5.775453 2.576076 0.000000 19 H 2.562780 2.443683 3.770726 0.000000 20 H 5.976902 4.265419 2.536941 3.885737 0.000000 21 H 4.661160 4.862486 4.236053 3.619239 2.631951 22 H 4.190190 2.955925 3.110939 3.680024 4.073642 23 H 5.428370 2.401068 2.317845 3.007576 3.354544 24 H 6.010240 4.906261 3.384234 4.772835 2.397240 25 H 5.518903 5.308481 4.579690 3.696454 2.433452 26 H 4.349487 4.019109 4.046648 2.189898 2.870094 27 H 4.636629 5.947111 6.176742 3.635336 4.555848 28 H 6.897279 3.577038 3.766090 5.938017 6.222341 29 H 5.886027 3.219543 4.527338 5.461878 6.817524 30 H 5.636009 2.017390 3.069383 4.460731 5.459010 31 H 1.091778 4.558246 6.561318 3.572110 6.960909 32 H 1.100526 4.093783 6.024052 2.423885 6.159367 33 H 1.093839 4.562885 5.994399 2.864726 5.773737 21 22 23 24 25 21 H 0.000000 22 H 3.639409 0.000000 23 H 4.987538 4.570671 0.000000 24 H 2.242624 3.086865 5.086425 0.000000 25 H 2.416716 5.351860 4.374332 3.889453 0.000000 26 H 3.054685 4.862707 3.178509 4.486324 1.768606 27 H 3.479414 6.214707 5.477223 5.578611 2.350360 28 H 7.191087 4.025835 4.933403 6.090842 8.115767 29 H 7.306438 3.976283 5.187453 6.669005 8.307313 30 H 6.418225 3.677123 3.501832 5.827348 7.016841 31 H 5.572488 4.665221 6.297777 6.793986 6.591430 32 H 5.094283 4.960346 5.239194 6.585662 5.463715 33 H 4.046129 4.276190 5.829429 5.632820 5.067222 26 27 28 29 30 26 H 0.000000 27 H 2.320512 0.000000 28 H 7.246244 9.246250 0.000000 29 H 7.192813 8.997361 1.762711 0.000000 30 H 5.885084 7.917528 1.778131 1.775483 0.000000 31 H 5.438042 5.643084 7.164090 5.949526 6.009762 32 H 4.094313 4.340859 7.333061 6.320182 5.884772 33 H 4.196183 4.060711 7.487896 6.633016 6.323473 31 32 33 31 H 0.000000 32 H 1.787421 0.000000 33 H 1.791177 1.787170 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730651 0.076477 0.650547 2 6 0 0.176672 -1.365054 0.841062 3 6 0 -0.447090 1.012178 0.338334 4 8 0 -1.108653 0.556747 -0.846785 5 6 0 -0.730436 -1.805176 -0.324761 6 6 0 -1.749600 -0.711499 -0.723597 7 7 0 1.728128 0.153053 -0.394008 8 6 0 3.096239 0.104993 -0.328670 9 8 0 3.770902 0.097545 -1.349816 10 8 0 -0.617614 -1.460283 2.024767 11 8 0 0.146180 -2.108594 -1.402372 12 8 0 0.019226 2.294817 0.115433 13 6 0 -2.991388 -0.687674 0.177291 14 8 0 -3.843093 0.347265 -0.290012 15 6 0 3.775906 0.092781 1.037251 16 6 0 -1.019444 3.265233 -0.005293 17 1 0 1.175646 0.405830 1.594198 18 1 0 1.023198 -2.064146 0.878554 19 1 0 -1.158841 0.996443 1.178346 20 1 0 -1.270572 -2.706381 0.005502 21 1 0 -2.103775 -0.922535 -1.741161 22 1 0 1.368491 0.090661 -1.338543 23 1 0 -0.041207 -1.287026 2.785261 24 1 0 -0.390842 -2.299627 -2.187074 25 1 0 -3.473446 -1.676908 0.101511 26 1 0 -2.711803 -0.546744 1.228719 27 1 0 -4.624850 0.364100 0.282468 28 1 0 4.529996 -0.698792 1.025562 29 1 0 4.302830 1.043237 1.170058 30 1 0 3.115371 -0.060744 1.893594 31 1 0 -0.529841 4.210351 -0.248232 32 1 0 -1.567488 3.373998 0.942850 33 1 0 -1.724398 2.993379 -0.796254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7388272 0.3865183 0.3213794 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1292.7044657619 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.230716929 A.U. after 12 cycles Convg = 0.8696D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001654323 RMS 0.000296404 Step number 9 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 4.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00269 0.00521 0.00812 0.01146 Eigenvalues --- 0.01240 0.01301 0.01348 0.01368 0.01408 Eigenvalues --- 0.01478 0.02020 0.02246 0.02960 0.03324 Eigenvalues --- 0.03486 0.04578 0.04728 0.04835 0.05060 Eigenvalues --- 0.05274 0.05586 0.05763 0.05996 0.06085 Eigenvalues --- 0.06376 0.06643 0.07096 0.07157 0.07277 Eigenvalues --- 0.07762 0.08094 0.09031 0.10029 0.10353 Eigenvalues --- 0.10539 0.11135 0.11271 0.13688 0.14665 Eigenvalues --- 0.15485 0.15945 0.15988 0.16000 0.16000 Eigenvalues --- 0.16005 0.16034 0.16060 0.16129 0.16390 Eigenvalues --- 0.16509 0.17258 0.19014 0.19915 0.21374 Eigenvalues --- 0.22113 0.23266 0.24376 0.25057 0.25391 Eigenvalues --- 0.26178 0.26736 0.27238 0.27420 0.29374 Eigenvalues --- 0.34062 0.34274 0.34301 0.34332 0.34380 Eigenvalues --- 0.34479 0.34605 0.34616 0.34640 0.34644 Eigenvalues --- 0.34826 0.34899 0.35424 0.35586 0.38461 Eigenvalues --- 0.38718 0.39784 0.40403 0.41521 0.41864 Eigenvalues --- 0.43973 0.48627 0.51194 0.51277 0.52082 Eigenvalues --- 0.60699 0.64944 1.006691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.408 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.21557 0.45542 -0.93793 0.26695 Cosine: 0.610 > 0.500 Length: 1.515 GDIIS step was calculated using 4 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.07340226 RMS(Int)= 0.00209471 Iteration 2 RMS(Cart)= 0.00349040 RMS(Int)= 0.00009594 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00009586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009586 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94045 -0.00008 0.00135 -0.00096 0.00041 2.94086 R2 2.90311 -0.00015 -0.00021 0.00092 0.00072 2.90383 R3 2.73320 0.00070 -0.00081 0.00049 -0.00032 2.73288 R4 2.06748 0.00009 -0.00085 -0.00064 -0.00148 2.06599 R5 2.91269 -0.00021 0.00068 0.00062 0.00130 2.91399 R6 2.69981 0.00046 -0.00083 0.00056 -0.00027 2.69954 R7 2.07590 -0.00002 0.00017 -0.00012 0.00005 2.07595 R8 2.70541 -0.00165 0.00357 0.00012 0.00368 2.70909 R9 2.61322 -0.00015 -0.00115 0.00016 -0.00099 2.61223 R10 2.08081 0.00038 -0.00053 0.00038 -0.00015 2.08065 R11 2.69539 -0.00009 -0.00160 -0.00163 -0.00325 2.69214 R12 2.92383 -0.00018 -0.00002 -0.00023 -0.00026 2.92357 R13 2.68698 0.00101 -0.00048 0.00225 0.00177 2.68875 R14 2.08127 -0.00002 0.00014 -0.00024 -0.00011 2.08116 R15 2.89948 -0.00009 0.00048 0.00068 0.00116 2.90065 R16 2.07475 0.00023 0.00003 0.00063 0.00065 2.07541 R17 2.58989 -0.00005 0.00044 0.00058 0.00102 2.59092 R18 1.91356 0.00090 -0.00088 0.00015 -0.00073 1.91283 R19 2.31286 0.00133 -0.00035 0.00086 0.00052 2.31338 R20 2.88320 -0.00053 0.00005 -0.00156 -0.00151 2.88169 R21 1.83276 -0.00014 0.00001 -0.00001 0.00000 1.83276 R22 1.83279 -0.00012 0.00010 0.00008 0.00018 1.83296 R23 2.69584 -0.00037 0.00072 0.00032 0.00104 2.69687 R24 2.68240 0.00094 -0.00083 0.00075 -0.00007 2.68232 R25 2.08445 -0.00007 0.00007 -0.00034 -0.00027 2.08418 R26 2.07313 -0.00035 0.00039 -0.00034 0.00006 2.07319 R27 1.83134 -0.00023 0.00018 -0.00002 0.00016 1.83150 R28 2.06610 -0.00003 -0.00030 -0.00042 -0.00072 2.06538 R29 2.06893 0.00011 0.00000 0.00030 0.00030 2.06923 R30 2.06422 0.00010 -0.00004 -0.00009 -0.00013 2.06409 R31 2.06316 0.00008 -0.00009 0.00005 -0.00003 2.06313 R32 2.07969 0.00014 -0.00021 -0.00001 -0.00022 2.07948 R33 2.06706 0.00014 -0.00024 0.00011 -0.00013 2.06693 A1 1.89253 -0.00029 0.00188 -0.00019 0.00169 1.89422 A2 1.96384 0.00019 -0.00061 -0.00379 -0.00445 1.95940 A3 1.89451 0.00008 -0.00093 -0.00018 -0.00114 1.89337 A4 1.92803 0.00015 0.00239 0.00545 0.00785 1.93589 A5 1.87942 0.00003 0.00040 -0.00095 -0.00054 1.87888 A6 1.90336 -0.00017 -0.00308 -0.00033 -0.00342 1.89994 A7 1.96217 -0.00020 0.00148 -0.00190 -0.00041 1.96175 A8 1.94027 0.00008 0.00069 0.00010 0.00078 1.94106 A9 1.89589 0.00004 -0.00065 -0.00092 -0.00157 1.89431 A10 1.85506 -0.00009 -0.00064 0.00264 0.00201 1.85707 A11 1.87299 0.00024 0.00037 0.00050 0.00087 1.87386 A12 1.93663 -0.00008 -0.00127 -0.00038 -0.00165 1.93498 A13 1.90576 0.00043 -0.00170 0.00126 -0.00045 1.90532 A14 1.91684 -0.00047 0.00137 0.00120 0.00257 1.91941 A15 1.90901 -0.00007 0.00146 -0.00096 0.00048 1.90948 A16 1.89384 -0.00018 -0.00031 0.00112 0.00083 1.89467 A17 1.90526 0.00013 -0.00207 -0.00180 -0.00386 1.90140 A18 1.93285 0.00016 0.00118 -0.00080 0.00037 1.93321 A19 2.00316 -0.00014 -0.00109 -0.00256 -0.00371 1.99945 A20 1.96145 0.00018 -0.00142 0.00215 0.00073 1.96218 A21 1.84558 -0.00019 0.00111 -0.00227 -0.00116 1.84442 A22 1.87074 0.00011 0.00026 0.00203 0.00228 1.87303 A23 1.94076 0.00011 0.00026 -0.00259 -0.00233 1.93843 A24 1.90992 -0.00016 0.00076 0.00130 0.00206 1.91197 A25 1.93372 -0.00005 -0.00101 -0.00058 -0.00158 1.93214 A26 1.93348 -0.00019 -0.00169 -0.00191 -0.00364 1.92984 A27 1.98296 -0.00014 -0.00005 0.00154 0.00147 1.98443 A28 1.80886 0.00016 0.00078 0.00068 0.00145 1.81032 A29 1.97440 0.00066 -0.00266 0.00158 -0.00107 1.97333 A30 1.89181 -0.00012 0.00085 -0.00043 0.00044 1.89225 A31 1.86093 -0.00043 0.00345 -0.00163 0.00181 1.86275 A32 2.28122 -0.00040 0.00145 0.00104 0.00178 2.28301 A33 2.01026 0.00053 -0.00256 -0.00084 -0.00413 2.00612 A34 1.97887 -0.00011 -0.00167 -0.00311 -0.00551 1.97336 A35 2.10680 0.00018 -0.00141 -0.00191 -0.00335 2.10345 A36 2.08019 -0.00015 0.00172 0.00364 0.00534 2.08554 A37 2.09593 -0.00004 -0.00037 -0.00187 -0.00227 2.09367 A38 1.88321 0.00027 -0.00114 0.00047 -0.00067 1.88253 A39 1.89003 -0.00009 0.00033 0.00039 0.00072 1.89075 A40 1.98129 -0.00020 -0.00072 -0.00031 -0.00102 1.98027 A41 1.87931 -0.00069 0.00182 -0.00089 0.00093 1.88023 A42 1.87490 -0.00011 -0.00037 -0.00102 -0.00140 1.87350 A43 1.93742 0.00051 -0.00203 0.00235 0.00033 1.93775 A44 1.94877 0.00019 0.00021 -0.00006 0.00015 1.94892 A45 1.95495 0.00016 0.00002 -0.00116 -0.00113 1.95381 A46 1.86756 -0.00006 0.00025 0.00084 0.00109 1.86865 A47 1.87781 0.00012 -0.00058 -0.00061 -0.00120 1.87661 A48 1.87913 -0.00007 -0.00052 -0.00053 -0.00106 1.87808 A49 1.89236 -0.00009 0.00027 -0.00009 0.00018 1.89254 A50 2.01927 0.00039 -0.00026 0.00191 0.00165 2.02092 A51 1.87326 -0.00001 0.00097 0.00065 0.00162 1.87488 A52 1.90043 -0.00006 0.00043 0.00023 0.00066 1.90109 A53 1.89436 -0.00019 -0.00078 -0.00219 -0.00297 1.89139 A54 1.85583 0.00003 0.00022 0.00075 0.00098 1.85680 A55 1.93574 -0.00007 -0.00039 -0.00028 -0.00066 1.93508 A56 1.94053 0.00008 -0.00066 -0.00024 -0.00090 1.93963 A57 1.90654 0.00005 -0.00017 -0.00024 -0.00041 1.90613 A58 1.92118 -0.00007 0.00014 -0.00082 -0.00067 1.92050 A59 1.90351 -0.00002 0.00083 0.00079 0.00162 1.90513 D1 0.89054 -0.00031 -0.00498 -0.00255 -0.00753 0.88302 D2 -1.18679 -0.00012 -0.00563 -0.00471 -0.01034 -1.19714 D3 2.96067 -0.00010 -0.00405 -0.00368 -0.00773 2.95295 D4 -1.24740 -0.00043 -0.00892 -0.00683 -0.01573 -1.26313 D5 2.95845 -0.00023 -0.00957 -0.00899 -0.01855 2.93990 D6 0.82273 -0.00022 -0.00799 -0.00796 -0.01594 0.80680 D7 2.92760 -0.00039 -0.00399 -0.00388 -0.00787 2.91974 D8 0.85026 -0.00020 -0.00464 -0.00604 -0.01068 0.83958 D9 -1.28545 -0.00018 -0.00305 -0.00501 -0.00807 -1.29352 D10 -1.02926 -0.00032 0.00456 -0.00079 0.00376 -1.02550 D11 -3.10393 -0.00009 0.00514 -0.00364 0.00149 -3.10245 D12 1.05464 0.00006 0.00190 -0.00280 -0.00092 1.05372 D13 1.13030 -0.00017 0.00657 -0.00211 0.00447 1.13478 D14 -0.94437 0.00006 0.00715 -0.00496 0.00220 -0.94217 D15 -3.06898 0.00020 0.00391 -0.00412 -0.00020 -3.06918 D16 -3.07601 -0.00028 0.00445 0.00003 0.00450 -3.07151 D17 1.13250 -0.00005 0.00503 -0.00282 0.00222 1.13473 D18 -0.99211 0.00010 0.00179 -0.00197 -0.00018 -0.99229 D19 -1.66704 -0.00045 -0.02621 -0.04922 -0.07547 -1.74251 D20 1.28925 -0.00030 -0.05534 -0.07041 -0.12574 1.16351 D21 2.49833 -0.00032 -0.02989 -0.05024 -0.08016 2.41817 D22 -0.82856 -0.00017 -0.05902 -0.07144 -0.13043 -0.95899 D23 0.43606 -0.00033 -0.02994 -0.05211 -0.08206 0.35400 D24 -2.89084 -0.00018 -0.05907 -0.07330 -0.13232 -3.02317 D25 -0.79730 0.00006 0.00150 -0.00034 0.00116 -0.79614 D26 1.32314 0.00017 0.00172 -0.00375 -0.00203 1.32110 D27 -2.89625 0.00007 0.00124 -0.00457 -0.00333 -2.89958 D28 1.32924 -0.00002 0.00281 0.00041 0.00322 1.33246 D29 -2.83351 0.00009 0.00303 -0.00300 0.00003 -2.83349 D30 -0.76971 -0.00001 0.00255 -0.00382 -0.00127 -0.77099 D31 -2.88083 -0.00004 0.00119 0.00158 0.00278 -2.87805 D32 -0.76040 0.00008 0.00142 -0.00183 -0.00042 -0.76081 D33 1.30340 -0.00002 0.00094 -0.00265 -0.00171 1.30169 D34 -1.11315 -0.00014 -0.00315 -0.00507 -0.00821 -1.12136 D35 3.02962 0.00011 -0.00495 -0.00451 -0.00947 3.02015 D36 0.99881 -0.00009 -0.00437 -0.00642 -0.01080 0.98802 D37 1.14733 0.00046 0.00332 0.00300 0.00631 1.15364 D38 -3.04693 0.00003 0.00380 0.00586 0.00965 -3.03727 D39 -0.93889 0.00020 0.00382 0.00449 0.00830 -0.93059 D40 -3.00333 0.00013 0.00587 0.00792 0.01379 -2.98954 D41 1.19787 -0.00001 0.00731 0.00501 0.01232 1.21019 D42 -0.89302 -0.00016 0.00932 0.00699 0.01632 -0.87670 D43 -1.02376 -0.00006 -0.00894 -0.00301 -0.01195 -1.03571 D44 1.22134 0.00057 -0.01411 -0.00121 -0.01533 1.20601 D45 -3.04945 0.00008 -0.00958 -0.00201 -0.01159 -3.06103 D46 0.82261 -0.00003 0.00556 0.00362 0.00919 0.83180 D47 -1.42709 -0.00023 0.00933 0.00184 0.01116 -1.41594 D48 2.79620 -0.00001 0.00607 0.00319 0.00926 2.80546 D49 -1.24253 0.00002 0.00491 0.00683 0.01175 -1.23078 D50 2.79096 -0.00018 0.00868 0.00504 0.01372 2.80467 D51 0.73107 0.00004 0.00542 0.00640 0.01182 0.74288 D52 2.89875 0.00012 0.00549 0.00839 0.01389 2.91264 D53 0.64905 -0.00008 0.00926 0.00660 0.01586 0.66491 D54 -1.41084 0.00014 0.00601 0.00796 0.01396 -1.39688 D55 -3.03767 -0.00013 0.02339 0.02025 0.04365 -2.99403 D56 -0.90393 0.00003 0.02252 0.01994 0.04246 -0.86147 D57 1.22420 -0.00013 0.02296 0.01942 0.04238 1.26658 D58 0.92021 0.00007 -0.01358 0.01027 -0.00329 0.91692 D59 3.02151 -0.00014 -0.01253 0.00914 -0.00338 3.01813 D60 -1.22544 0.00001 -0.01356 0.01083 -0.00271 -1.22815 D61 -3.13896 0.00027 -0.01834 0.01033 -0.00803 3.13620 D62 -1.03767 0.00006 -0.01729 0.00919 -0.00811 -1.04577 D63 0.99857 0.00020 -0.01832 0.01088 -0.00744 0.99113 D64 -1.06116 0.00022 -0.01656 0.00965 -0.00692 -1.06808 D65 1.04014 0.00000 -0.01551 0.00852 -0.00700 1.03313 D66 3.07637 0.00015 -0.01654 0.01020 -0.00634 3.07004 D67 3.05512 0.00004 -0.01849 -0.01566 -0.03414 3.02098 D68 -0.11066 -0.00002 -0.02237 -0.02249 -0.04484 -0.15551 D69 0.09619 -0.00016 0.01026 0.00505 0.01529 0.11148 D70 -3.06959 -0.00022 0.00638 -0.00178 0.00458 -3.06500 D71 2.31812 0.00026 0.02471 0.03975 0.06446 2.38257 D72 -1.94356 0.00017 0.02572 0.04018 0.06590 -1.87766 D73 0.18842 0.00013 0.02472 0.03856 0.06329 0.25171 D74 -0.84751 0.00020 0.02084 0.03296 0.05380 -0.79371 D75 1.17400 0.00011 0.02186 0.03339 0.05524 1.22924 D76 -2.97720 0.00007 0.02086 0.03177 0.05263 -2.92457 D77 -3.07216 -0.00010 0.02821 0.02030 0.04851 -3.02365 D78 1.14017 -0.00013 0.02849 0.02029 0.04878 1.18895 D79 -0.98104 -0.00012 0.02815 0.01964 0.04779 -0.93325 D80 -3.13678 -0.00022 -0.01323 -0.01312 -0.02635 3.12005 D81 1.09234 0.00023 -0.01402 -0.01129 -0.02531 1.06702 D82 -1.00192 0.00006 -0.01451 -0.01152 -0.02603 -1.02795 Item Value Threshold Converged? Maximum Force 0.001654 0.002500 YES RMS Force 0.000296 0.001667 YES Maximum Displacement 0.386412 0.010000 NO RMS Displacement 0.073483 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556235 0.000000 3 C 1.536640 2.510605 0.000000 4 O 2.421348 2.863161 1.433586 0.000000 5 C 2.574617 1.542020 2.906306 2.443748 0.000000 6 C 2.943417 2.567375 2.404674 1.424619 1.547087 7 N 1.446176 2.493747 2.457547 2.912414 3.148635 8 C 2.561785 3.501074 3.705000 4.266323 4.320319 9 O 3.637740 4.458285 4.636186 4.940876 5.011814 10 O 2.464040 1.428533 3.006850 3.552717 2.379620 11 O 3.052989 2.363894 3.615050 2.984851 1.422824 12 O 2.392345 3.736758 1.382334 2.286334 4.189769 13 C 3.818846 3.300686 3.053537 2.478607 2.571022 14 O 4.665011 4.506579 3.501932 2.799049 3.784806 15 C 3.081384 3.985304 4.334101 5.246050 5.178751 16 C 3.696623 4.857382 2.349117 2.845646 5.088052 17 H 1.093277 2.166992 2.139012 3.347182 3.491991 18 H 2.171555 1.098546 3.452422 3.790872 2.143769 19 H 2.167440 2.736155 1.101034 2.071766 3.203163 20 H 3.489784 2.145145 3.825172 3.374919 1.101302 21 H 3.846358 3.476174 3.288573 1.994511 2.161781 22 H 2.085824 2.816771 2.693302 2.619292 2.945138 23 H 2.652043 1.957346 3.398412 4.224706 3.228478 24 H 3.848978 3.217988 4.132511 3.191783 1.957907 25 H 4.580981 3.733484 4.046721 3.386947 2.780677 26 H 3.529257 3.015265 2.878983 2.847551 2.811107 27 H 5.370891 5.130609 4.224930 3.705862 4.498016 28 H 3.929167 4.549851 5.295241 6.110821 5.714120 29 H 3.717914 4.854229 4.716555 5.710525 6.024175 30 H 2.718226 3.503965 4.000765 5.079488 4.890678 31 H 4.418343 5.726364 3.250592 3.733754 6.007730 32 H 4.036648 5.070105 2.703350 3.412426 5.427298 33 H 4.067251 5.008865 2.595025 2.506928 4.902024 6 7 8 9 10 6 C 0.000000 7 N 3.610793 0.000000 8 C 4.957836 1.371054 0.000000 9 O 5.637334 2.254576 1.224186 0.000000 10 O 3.070334 3.731925 4.682891 5.746170 0.000000 11 O 2.449524 2.940177 3.898567 4.268825 3.572217 12 O 3.585128 2.797356 3.768662 4.588220 4.268605 13 C 1.534957 4.830181 6.171778 6.988265 3.102084 14 O 2.387011 5.580024 6.945282 7.704830 4.357812 15 C 5.900036 2.502755 1.524927 2.385053 4.837464 16 C 4.105564 4.184555 5.166850 5.906443 5.163449 17 H 3.892616 2.075760 2.720137 3.927133 2.619085 18 H 3.477303 2.639422 3.274273 4.141204 2.089367 19 H 2.613549 3.398851 4.589176 5.612501 2.665938 20 H 2.178651 4.165019 5.250637 5.941274 2.466598 21 H 1.098258 4.223268 5.527777 6.014610 4.087828 22 H 3.281877 1.012225 1.997954 2.395020 4.159567 23 H 3.951830 3.906316 4.640188 5.777248 0.969854 24 H 2.533147 3.687660 4.664984 4.888283 4.305697 25 H 2.140514 5.541164 6.846398 7.616446 3.445596 26 H 2.183579 4.771210 6.045168 7.002091 2.411790 27 H 3.231127 6.401440 7.754648 8.572541 4.735008 28 H 6.627375 3.273648 2.127949 2.597286 5.411395 29 H 6.555475 3.120130 2.140195 2.762021 5.638914 30 H 5.623538 2.697102 2.228858 3.308951 4.085213 31 H 5.075408 4.654138 5.433822 6.048719 6.123795 32 H 4.454974 4.810483 5.791427 6.663321 5.070279 33 H 3.680164 4.512628 5.631378 6.273393 5.358932 11 12 13 14 15 11 O 0.000000 12 O 4.652217 0.000000 13 C 3.790947 4.226910 0.000000 14 O 4.817365 4.326745 1.419424 0.000000 15 C 5.023089 4.339545 6.889138 7.722727 0.000000 16 C 5.669656 1.427124 4.408894 4.050186 5.717165 17 H 4.044313 2.665923 4.517397 5.339515 2.657627 18 H 2.444882 4.538285 4.297551 5.550499 3.654469 19 H 4.235002 2.049958 2.660617 3.097840 4.979786 20 H 2.084521 5.167605 2.664477 4.010045 5.987222 21 H 2.568439 4.280263 2.129007 2.603342 6.641020 22 H 2.420267 3.066054 4.686174 5.359032 3.381760 23 H 4.270632 4.484211 3.981445 5.153784 4.484284 24 H 0.969962 5.116708 3.863662 4.737104 5.892477 25 H 3.950313 5.279159 1.102902 2.094528 7.577180 26 H 4.183750 4.083427 1.097085 2.093394 6.528669 27 H 5.632018 5.027825 1.944852 0.969187 8.428418 28 H 5.411412 5.397954 7.654354 8.584690 1.092951 29 H 5.891036 4.397860 7.515255 8.205164 1.094990 30 H 5.024067 4.176967 6.411514 7.301416 1.092269 31 H 6.436571 2.026761 5.477636 5.056696 5.947485 32 H 6.226829 2.089641 4.405146 4.012462 6.125579 33 H 5.456932 2.087711 3.962299 3.367352 6.389693 16 17 18 19 20 16 C 0.000000 17 H 3.940622 0.000000 18 H 5.775217 2.576906 0.000000 19 H 2.555209 2.443636 3.773598 0.000000 20 H 5.978641 4.265668 2.539357 3.886149 0.000000 21 H 4.665219 4.864265 4.238980 3.609741 2.628269 22 H 4.305669 2.958974 3.009939 3.721093 4.003360 23 H 5.441210 2.401763 2.312088 3.030978 3.357372 24 H 5.973886 4.891042 3.390768 4.743372 2.413195 25 H 5.506512 5.293876 4.579476 3.677127 2.441342 26 H 4.336930 3.993645 4.036821 2.170554 2.876042 27 H 4.630220 5.933889 6.174460 3.620674 4.558661 28 H 6.790159 3.556304 3.971486 5.928661 6.424394 29 H 5.667490 3.200147 4.661608 5.365427 6.895962 30 H 5.518216 1.997742 3.250723 4.431803 5.603597 31 H 1.091759 4.572014 6.562032 3.575762 6.953288 32 H 1.100412 4.084335 6.037850 2.445735 6.196159 33 H 1.093770 4.546413 5.978111 2.816934 5.748795 21 22 23 24 25 21 H 0.000000 22 H 3.653188 0.000000 23 H 4.993136 4.528376 0.000000 24 H 2.224546 2.984624 5.088657 0.000000 25 H 2.414973 5.339429 4.370663 3.901994 0.000000 26 H 3.056480 4.858585 3.173526 4.481061 1.769227 27 H 3.478381 6.252747 5.481400 5.568809 2.340460 28 H 7.322225 4.035014 5.017727 6.287381 8.244845 29 H 7.289064 3.958980 5.252981 6.711554 8.297125 30 H 6.491203 3.684971 3.589833 5.947028 7.088235 31 H 5.551828 4.775136 6.326747 6.730571 6.569544 32 H 5.138919 5.068826 5.265943 6.584194 5.496633 33 H 4.032984 4.402253 5.810256 5.589878 5.017056 26 27 28 29 30 26 H 0.000000 27 H 2.327574 0.000000 28 H 7.305002 9.293039 0.000000 29 H 7.140671 8.905134 1.763584 0.000000 30 H 5.905389 7.919091 1.778185 1.773655 0.000000 31 H 5.427098 5.628935 7.023915 5.705449 5.879091 32 H 4.123523 4.386545 7.203879 6.080811 5.744817 33 H 4.142216 4.008549 7.425347 6.447422 6.232847 31 32 33 31 H 0.000000 32 H 1.787054 0.000000 33 H 1.790683 1.788054 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729969 0.042595 0.639645 2 6 0 0.136632 -1.380163 0.853140 3 6 0 -0.420021 1.006786 0.309314 4 8 0 -1.095994 0.547180 -0.868392 5 6 0 -0.789099 -1.810287 -0.302645 6 6 0 -1.778207 -0.693816 -0.713299 7 7 0 1.737553 0.066128 -0.397488 8 6 0 3.106240 0.058207 -0.317348 9 8 0 3.787638 -0.044498 -1.329168 10 8 0 -0.650696 -1.438593 2.043688 11 8 0 0.074688 -2.150251 -1.380943 12 8 0 0.080180 2.271881 0.063995 13 6 0 -3.006923 -0.612081 0.203036 14 8 0 -3.828065 0.445430 -0.268304 15 6 0 3.779722 0.224638 1.040637 16 6 0 -0.932847 3.269796 -0.056945 17 1 0 1.181397 0.374312 1.578491 18 1 0 0.964499 -2.101015 0.895735 19 1 0 -1.134157 1.025081 1.147140 20 1 0 -1.351429 -2.693401 0.039059 21 1 0 -2.150728 -0.914274 -1.722654 22 1 0 1.393863 -0.121714 -1.330864 23 1 0 -0.061881 -1.279774 2.797803 24 1 0 -0.467691 -2.297969 -2.171405 25 1 0 -3.523830 -1.584760 0.147410 26 1 0 -2.709077 -0.465097 1.248635 27 1 0 -4.612175 0.481618 0.300191 28 1 0 4.594257 -0.501932 1.096943 29 1 0 4.227260 1.223003 1.085150 30 1 0 3.131900 0.098716 1.910995 31 1 0 -0.427005 4.186173 -0.367293 32 1 0 -1.431903 3.440892 0.908754 33 1 0 -1.680970 2.983996 -0.801903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7386796 0.3859276 0.3206514 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1292.1869043589 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.230867588 A.U. after 12 cycles Convg = 0.8863D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002333896 RMS 0.000402958 Step number 10 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 3.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00022 0.00252 0.00521 0.00896 0.01148 Eigenvalues --- 0.01222 0.01321 0.01352 0.01380 0.01441 Eigenvalues --- 0.01584 0.02027 0.02473 0.02955 0.03220 Eigenvalues --- 0.03654 0.04582 0.04709 0.04888 0.05058 Eigenvalues --- 0.05291 0.05576 0.05840 0.06004 0.06131 Eigenvalues --- 0.06474 0.06596 0.07142 0.07208 0.07323 Eigenvalues --- 0.07621 0.08067 0.09197 0.10034 0.10421 Eigenvalues --- 0.10540 0.11019 0.11257 0.13665 0.14405 Eigenvalues --- 0.15491 0.15908 0.15994 0.16000 0.16003 Eigenvalues --- 0.16009 0.16025 0.16059 0.16123 0.16289 Eigenvalues --- 0.16535 0.17479 0.19039 0.19821 0.21373 Eigenvalues --- 0.22119 0.23107 0.25053 0.25301 0.25871 Eigenvalues --- 0.26299 0.27173 0.27299 0.27419 0.29482 Eigenvalues --- 0.34020 0.34279 0.34304 0.34335 0.34373 Eigenvalues --- 0.34504 0.34605 0.34614 0.34641 0.34643 Eigenvalues --- 0.34826 0.34892 0.35287 0.35497 0.38441 Eigenvalues --- 0.39374 0.39794 0.40576 0.41496 0.41888 Eigenvalues --- 0.43643 0.48028 0.51187 0.51272 0.51829 Eigenvalues --- 0.61448 0.64834 0.990241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.76157 0.38572 0.39014 -0.86170 0.32428 Cosine: 0.597 > 0.500 Length: 1.472 GDIIS step was calculated using 5 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.10617269 RMS(Int)= 0.00440480 Iteration 2 RMS(Cart)= 0.00769700 RMS(Int)= 0.00010927 Iteration 3 RMS(Cart)= 0.00002523 RMS(Int)= 0.00010766 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010766 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94086 -0.00002 0.00120 -0.00102 0.00019 2.94105 R2 2.90383 -0.00028 -0.00054 0.00117 0.00063 2.90445 R3 2.73288 0.00105 -0.00038 0.00092 0.00054 2.73341 R4 2.06599 0.00030 -0.00026 -0.00118 -0.00144 2.06456 R5 2.91399 -0.00051 0.00025 0.00005 0.00032 2.91432 R6 2.69954 0.00044 -0.00054 0.00067 0.00013 2.69967 R7 2.07595 -0.00007 0.00015 -0.00033 -0.00018 2.07577 R8 2.70909 -0.00233 0.00145 -0.00027 0.00116 2.71024 R9 2.61223 -0.00021 -0.00086 0.00030 -0.00056 2.61167 R10 2.08065 0.00035 -0.00031 0.00078 0.00047 2.08112 R11 2.69214 0.00041 -0.00045 -0.00317 -0.00362 2.68852 R12 2.92357 -0.00030 0.00005 -0.00165 -0.00160 2.92197 R13 2.68875 0.00116 -0.00083 0.00558 0.00475 2.69350 R14 2.08116 -0.00007 0.00018 -0.00065 -0.00048 2.08068 R15 2.90065 -0.00017 0.00002 0.00121 0.00123 2.90188 R16 2.07541 0.00014 -0.00011 0.00122 0.00110 2.07651 R17 2.59092 0.00013 0.00023 0.00053 0.00076 2.59168 R18 1.91283 0.00161 -0.00021 0.00006 -0.00015 1.91268 R19 2.31338 0.00126 -0.00045 0.00222 0.00177 2.31514 R20 2.88169 -0.00037 0.00068 -0.00467 -0.00400 2.87770 R21 1.83276 -0.00021 -0.00004 -0.00011 -0.00015 1.83261 R22 1.83296 -0.00020 -0.00002 0.00017 0.00014 1.83310 R23 2.69687 -0.00057 0.00020 0.00050 0.00069 2.69757 R24 2.68232 0.00111 -0.00055 0.00215 0.00160 2.68392 R25 2.08418 -0.00004 0.00016 -0.00083 -0.00067 2.08351 R26 2.07319 -0.00051 0.00026 -0.00088 -0.00062 2.07257 R27 1.83150 -0.00029 0.00004 0.00001 0.00005 1.83155 R28 2.06538 0.00001 -0.00003 -0.00099 -0.00102 2.06436 R29 2.06923 0.00015 -0.00005 0.00070 0.00065 2.06988 R30 2.06409 0.00020 0.00000 0.00014 0.00014 2.06423 R31 2.06313 0.00012 -0.00004 0.00018 0.00014 2.06327 R32 2.07948 0.00018 -0.00005 -0.00006 -0.00011 2.07937 R33 2.06693 0.00019 -0.00013 0.00031 0.00018 2.06711 A1 1.89422 -0.00016 0.00119 0.00036 0.00155 1.89577 A2 1.95940 0.00001 0.00117 -0.00814 -0.00704 1.95236 A3 1.89337 0.00013 -0.00053 0.00045 -0.00011 1.89327 A4 1.93589 0.00007 -0.00038 0.01291 0.01256 1.94845 A5 1.87888 -0.00004 0.00035 -0.00359 -0.00323 1.87566 A6 1.89994 -0.00001 -0.00178 -0.00209 -0.00389 1.89604 A7 1.96175 -0.00035 0.00193 -0.00396 -0.00203 1.95972 A8 1.94106 0.00030 0.00030 0.00044 0.00072 1.94178 A9 1.89431 -0.00000 -0.00023 0.00001 -0.00022 1.89409 A10 1.85707 -0.00019 -0.00141 0.00325 0.00185 1.85891 A11 1.87386 0.00019 -0.00018 0.00139 0.00120 1.87506 A12 1.93498 0.00005 -0.00043 -0.00110 -0.00153 1.93345 A13 1.90532 0.00036 -0.00132 0.00397 0.00263 1.90794 A14 1.91941 -0.00065 0.00017 0.00078 0.00095 1.92036 A15 1.90948 -0.00014 0.00103 -0.00300 -0.00198 1.90750 A16 1.89467 -0.00012 -0.00066 0.00157 0.00092 1.89559 A17 1.90140 0.00034 -0.00032 -0.00148 -0.00180 1.89960 A18 1.93321 0.00024 0.00107 -0.00172 -0.00067 1.93254 A19 1.99945 0.00013 -0.00029 -0.00369 -0.00406 1.99539 A20 1.96218 0.00032 -0.00077 0.00321 0.00245 1.96463 A21 1.84442 -0.00057 0.00106 -0.00422 -0.00316 1.84126 A22 1.87303 0.00018 -0.00068 0.00546 0.00476 1.87779 A23 1.93843 0.00027 0.00109 -0.00436 -0.00328 1.93514 A24 1.91197 -0.00027 -0.00023 0.00266 0.00241 1.91438 A25 1.93214 0.00008 -0.00051 -0.00272 -0.00321 1.92892 A26 1.92984 -0.00044 -0.00006 -0.00394 -0.00403 1.92581 A27 1.98443 0.00016 -0.00040 0.00519 0.00478 1.98921 A28 1.81032 0.00016 0.00008 0.00173 0.00180 1.81212 A29 1.97333 0.00082 -0.00155 0.00384 0.00229 1.97562 A30 1.89225 -0.00001 0.00035 -0.00186 -0.00149 1.89075 A31 1.86275 -0.00078 0.00189 -0.00560 -0.00372 1.85903 A32 2.28301 -0.00074 0.00057 0.00022 -0.00000 2.28300 A33 2.00612 0.00072 -0.00080 -0.00151 -0.00313 2.00300 A34 1.97336 0.00009 0.00013 -0.00622 -0.00690 1.96646 A35 2.10345 0.00052 -0.00002 -0.00438 -0.00444 2.09901 A36 2.08554 -0.00092 -0.00056 0.00738 0.00678 2.09232 A37 2.09367 0.00040 0.00060 -0.00343 -0.00287 2.09080 A38 1.88253 0.00028 -0.00048 -0.00026 -0.00074 1.88179 A39 1.89075 -0.00011 0.00008 0.00001 0.00009 1.89084 A40 1.98027 -0.00023 -0.00045 -0.00060 -0.00105 1.97922 A41 1.88023 -0.00108 0.00092 -0.00211 -0.00119 1.87905 A42 1.87350 0.00010 -0.00020 -0.00111 -0.00131 1.87219 A43 1.93775 0.00061 -0.00148 0.00495 0.00347 1.94122 A44 1.94892 0.00028 0.00010 -0.00044 -0.00034 1.94858 A45 1.95381 0.00033 0.00071 -0.00254 -0.00183 1.95199 A46 1.86865 -0.00023 -0.00013 0.00142 0.00128 1.86993 A47 1.87661 0.00029 0.00009 -0.00111 -0.00102 1.87560 A48 1.87808 -0.00005 -0.00024 -0.00063 -0.00088 1.87720 A49 1.89254 -0.00010 0.00005 -0.00014 -0.00009 1.89245 A50 2.02092 0.00023 -0.00053 0.00330 0.00277 2.02369 A51 1.87488 0.00000 0.00022 0.00229 0.00250 1.87739 A52 1.90109 0.00003 0.00030 0.00069 0.00099 1.90208 A53 1.89139 -0.00012 0.00026 -0.00543 -0.00517 1.88622 A54 1.85680 -0.00004 -0.00011 0.00194 0.00182 1.85863 A55 1.93508 -0.00006 -0.00021 -0.00074 -0.00096 1.93412 A56 1.93963 0.00013 -0.00026 -0.00039 -0.00064 1.93898 A57 1.90613 0.00008 0.00005 -0.00059 -0.00054 1.90559 A58 1.92050 -0.00006 0.00038 -0.00217 -0.00179 1.91871 A59 1.90513 -0.00006 0.00015 0.00188 0.00204 1.90717 D1 0.88302 -0.00023 -0.00403 -0.00504 -0.00906 0.87396 D2 -1.19714 0.00005 -0.00373 -0.00681 -0.01054 -1.20767 D3 2.95295 -0.00020 -0.00322 -0.00572 -0.00894 2.94401 D4 -1.26313 -0.00021 -0.00515 -0.01627 -0.02139 -1.28453 D5 2.93990 0.00006 -0.00485 -0.01804 -0.02287 2.91703 D6 0.80680 -0.00019 -0.00434 -0.01695 -0.02128 0.78552 D7 2.91974 -0.00029 -0.00326 -0.00886 -0.01210 2.90763 D8 0.83958 -0.00002 -0.00296 -0.01063 -0.01358 0.82600 D9 -1.29352 -0.00027 -0.00245 -0.00954 -0.01199 -1.30551 D10 -1.02550 -0.00028 0.00238 0.00304 0.00541 -1.02009 D11 -3.10245 0.00004 0.00388 -0.00176 0.00211 -3.10034 D12 1.05372 0.00026 0.00182 0.00182 0.00361 1.05734 D13 1.13478 -0.00033 0.00436 0.00156 0.00595 1.14073 D14 -0.94217 -0.00001 0.00585 -0.00323 0.00265 -0.93952 D15 -3.06918 0.00021 0.00379 0.00035 0.00416 -3.06503 D16 -3.07151 -0.00033 0.00219 0.00425 0.00646 -3.06505 D17 1.13473 -0.00000 0.00369 -0.00054 0.00316 1.13788 D18 -0.99229 0.00021 0.00163 0.00303 0.00467 -0.98762 D19 -1.74251 -0.00068 -0.00048 -0.12166 -0.12220 -1.86471 D20 1.16351 -0.00025 -0.00929 -0.16462 -0.17391 0.98960 D21 2.41817 -0.00053 -0.00253 -0.12567 -0.12823 2.28994 D22 -0.95899 -0.00010 -0.01134 -0.16863 -0.17994 -1.13894 D23 0.35400 -0.00052 -0.00167 -0.12764 -0.12931 0.22469 D24 -3.02317 -0.00009 -0.01048 -0.17060 -0.18103 3.07899 D25 -0.79614 -0.00013 0.00404 -0.00457 -0.00052 -0.79665 D26 1.32110 0.00001 0.00562 -0.01082 -0.00519 1.31591 D27 -2.89958 -0.00010 0.00524 -0.01343 -0.00819 -2.90777 D28 1.33246 -0.00010 0.00461 -0.00425 0.00038 1.33284 D29 -2.83349 0.00004 0.00620 -0.01050 -0.00429 -2.83778 D30 -0.77099 -0.00007 0.00582 -0.01311 -0.00729 -0.77828 D31 -2.87805 -0.00004 0.00330 -0.00314 0.00017 -2.87788 D32 -0.76081 0.00009 0.00489 -0.00939 -0.00450 -0.76531 D33 1.30169 -0.00002 0.00451 -0.01200 -0.00750 1.29419 D34 -1.12136 -0.00024 -0.00024 -0.01290 -0.01314 -1.13449 D35 3.02015 0.00014 -0.00187 -0.01040 -0.01228 3.00787 D36 0.98802 -0.00001 -0.00063 -0.01334 -0.01397 0.97405 D37 1.15364 0.00034 0.00234 0.00113 0.00346 1.15710 D38 -3.03727 -0.00032 0.00138 0.00533 0.00671 -3.03056 D39 -0.93059 0.00009 0.00208 0.00330 0.00538 -0.92521 D40 -2.98954 0.00007 0.00071 0.01491 0.01561 -2.97393 D41 1.21019 0.00010 0.00260 0.00868 0.01129 1.22148 D42 -0.87670 -0.00038 0.00276 0.01055 0.01332 -0.86339 D43 -1.03571 0.00003 -0.00408 -0.00553 -0.00960 -1.04532 D44 1.20601 0.00092 -0.00660 0.00064 -0.00596 1.20005 D45 -3.06103 0.00016 -0.00451 -0.00250 -0.00700 -3.06804 D46 0.83180 -0.00008 -0.00006 0.01092 0.01086 0.84266 D47 -1.41594 -0.00060 0.00185 0.00403 0.00587 -1.41007 D48 2.80546 -0.00012 0.00020 0.00990 0.01009 2.81556 D49 -1.23078 0.00026 -0.00164 0.01710 0.01547 -1.21531 D50 2.80467 -0.00026 0.00027 0.01020 0.01047 2.81514 D51 0.74288 0.00022 -0.00138 0.01607 0.01470 0.75758 D52 2.91264 0.00017 -0.00156 0.02162 0.02006 2.93271 D53 0.66491 -0.00035 0.00035 0.01472 0.01507 0.67998 D54 -1.39688 0.00013 -0.00130 0.02059 0.01930 -1.37758 D55 -2.99403 -0.00022 0.00549 0.04359 0.04907 -2.94495 D56 -0.86147 -0.00004 0.00586 0.04232 0.04819 -0.81329 D57 1.26658 -0.00015 0.00595 0.04085 0.04680 1.31339 D58 0.91692 0.00000 -0.00720 0.01750 0.01031 0.92722 D59 3.01813 -0.00020 -0.00668 0.01521 0.00853 3.02666 D60 -1.22815 -0.00008 -0.00777 0.01895 0.01119 -1.21697 D61 3.13620 0.00025 -0.00899 0.01986 0.01086 -3.13613 D62 -1.04577 0.00004 -0.00847 0.01756 0.00908 -1.03669 D63 0.99113 0.00017 -0.00956 0.02130 0.01174 1.00287 D64 -1.06808 0.00020 -0.00821 0.01613 0.00791 -1.06017 D65 1.03313 -0.00000 -0.00769 0.01384 0.00614 1.03927 D66 3.07004 0.00012 -0.00878 0.01758 0.00879 3.07883 D67 3.02098 0.00014 -0.00496 -0.03567 -0.04058 2.98040 D68 -0.15551 0.00011 -0.00519 -0.05004 -0.05518 -0.21069 D69 0.11148 -0.00036 0.00378 0.00618 0.00991 0.12139 D70 -3.06500 -0.00039 0.00354 -0.00819 -0.00469 -3.06969 D71 2.38257 0.00028 0.00220 0.09223 0.09443 2.47701 D72 -1.87766 0.00020 0.00235 0.09451 0.09686 -1.78080 D73 0.25171 0.00012 0.00236 0.08958 0.09195 0.34366 D74 -0.79371 0.00025 0.00197 0.07791 0.07987 -0.71384 D75 1.22924 0.00017 0.00212 0.08019 0.08230 1.31154 D76 -2.92457 0.00009 0.00213 0.07526 0.07738 -2.84719 D77 -3.02365 -0.00020 0.00820 0.04224 0.05044 -2.97321 D78 1.18895 -0.00024 0.00832 0.04221 0.05053 1.23948 D79 -0.93325 -0.00022 0.00845 0.04059 0.04903 -0.88421 D80 3.12005 -0.00011 -0.00336 -0.02652 -0.02988 3.09017 D81 1.06702 0.00027 -0.00374 -0.02362 -0.02736 1.03966 D82 -1.02795 0.00014 -0.00414 -0.02337 -0.02751 -1.05545 Item Value Threshold Converged? Maximum Force 0.002334 0.002500 YES RMS Force 0.000403 0.001667 YES Maximum Displacement 0.589454 0.010000 NO RMS Displacement 0.106934 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556335 0.000000 3 C 1.536971 2.512354 0.000000 4 O 2.424371 2.865232 1.434199 0.000000 5 C 2.573090 1.542190 2.901131 2.438091 0.000000 6 C 2.943970 2.568908 2.400441 1.422703 1.546238 7 N 1.446460 2.488168 2.468620 2.932242 3.152409 8 C 2.562408 3.545736 3.679348 4.268991 4.379030 9 O 3.635217 4.467155 4.636811 4.965898 5.044337 10 O 2.464786 1.428603 3.015891 3.561841 2.381452 11 O 3.046149 2.363163 3.600965 2.968549 1.425340 12 O 2.393178 3.738210 1.382038 2.287357 4.184907 13 C 3.816520 3.301547 3.050264 2.481439 2.572805 14 O 4.671675 4.513174 3.509079 2.808009 3.785697 15 C 3.093994 4.119611 4.251367 5.207011 5.306374 16 C 3.695876 4.857788 2.348373 2.852522 5.085010 17 H 1.092516 2.166441 2.136329 3.347099 3.489098 18 H 2.171408 1.098452 3.452868 3.790223 2.144756 19 H 2.166454 2.738376 1.101283 2.071187 3.197626 20 H 3.491821 2.148704 3.826830 3.372865 1.101050 21 H 3.851375 3.478368 3.287614 1.994687 2.160351 22 H 2.084025 2.734156 2.779635 2.716767 2.878810 23 H 2.658306 1.956852 3.417864 4.240569 3.228881 24 H 3.822187 3.214193 4.088346 3.139015 1.960240 25 H 4.572774 3.725602 4.040091 3.387625 2.777630 26 H 3.526785 3.023487 2.873388 2.849179 2.821707 27 H 5.387483 5.143193 4.245475 3.721053 4.498895 28 H 3.974020 4.753509 5.253559 6.135398 5.940389 29 H 3.681087 4.931252 4.538712 5.551759 6.062287 30 H 2.753946 3.674796 3.938435 5.068320 5.048441 31 H 4.421426 5.727057 3.248118 3.717608 5.992033 32 H 4.042166 5.090002 2.724454 3.454342 5.456120 33 H 4.056070 4.989208 2.574210 2.501383 4.880424 6 7 8 9 10 6 C 0.000000 7 N 3.627335 0.000000 8 C 4.991329 1.371458 0.000000 9 O 5.673993 2.252874 1.225120 0.000000 10 O 3.074405 3.726502 4.709813 5.744310 0.000000 11 O 2.448088 2.935335 3.972739 4.309996 3.574498 12 O 3.581784 2.811291 3.705909 4.578825 4.276533 13 C 1.535609 4.842178 6.192094 7.014319 3.105811 14 O 2.387183 5.603182 6.956680 7.737232 4.370118 15 C 5.939487 2.506152 1.522812 2.381989 4.947164 16 C 4.104587 4.203405 5.103623 5.904854 5.168101 17 H 3.887871 2.072624 2.701836 3.910900 2.614350 18 H 3.478617 2.623475 3.341828 4.146221 2.088282 19 H 2.604980 3.405935 4.563651 5.608487 2.677216 20 H 2.179489 4.165309 5.315453 5.969973 2.476389 21 H 1.098842 4.248816 5.576381 6.070880 4.090035 22 H 3.311421 1.012146 1.993828 2.385304 4.100561 23 H 3.958857 3.898241 4.657297 5.761645 0.969773 24 H 2.512423 3.662227 4.714274 4.915969 4.310651 25 H 2.139832 5.546990 6.877394 7.644419 3.436376 26 H 2.186404 4.778811 6.056204 7.015992 2.425741 27 H 3.230682 6.430860 7.772240 8.608142 4.755683 28 H 6.753812 3.298161 2.125059 2.568655 5.583539 29 H 6.480886 3.086026 2.138534 2.789865 5.705847 30 H 5.691102 2.717259 2.228880 3.302036 4.230379 31 H 5.055832 4.667582 5.355175 6.034615 6.137013 32 H 4.494741 4.824673 5.714043 6.642060 5.098313 33 H 3.656729 4.542421 5.599251 6.307680 5.330714 11 12 13 14 15 11 O 0.000000 12 O 4.636308 0.000000 13 C 3.794337 4.223158 0.000000 14 O 4.815947 4.333973 1.420271 0.000000 15 C 5.177349 4.149686 6.910238 7.696349 0.000000 16 C 5.658616 1.427492 4.404203 4.057868 5.500327 17 H 4.040276 2.665335 4.506366 5.338724 2.642154 18 H 2.445537 4.538326 4.299299 5.556342 3.876311 19 H 4.223859 2.049430 2.651032 3.100487 4.903467 20 H 2.084251 5.168406 2.674255 4.015422 6.149610 21 H 2.569447 4.281433 2.127172 2.596342 6.692249 22 H 2.301679 3.205247 4.716739 5.437915 3.380402 23 H 4.269302 4.503908 3.988914 5.173711 4.595977 24 H 0.970037 5.063642 3.859049 4.715850 6.010447 25 H 3.954858 5.273549 1.102547 2.094756 7.635297 26 H 4.193854 4.073877 1.096756 2.092616 6.543812 27 H 5.629714 5.050699 1.944931 0.969215 8.412433 28 H 5.676903 5.228385 7.760026 8.634149 1.092412 29 H 5.954933 4.093845 7.423178 8.047147 1.095334 30 H 5.201089 4.005271 6.459460 7.301090 1.092344 31 H 6.404754 2.028476 5.462076 5.047356 5.696906 32 H 6.243215 2.089244 4.449441 4.078045 5.887812 33 H 5.441905 2.087656 3.918054 3.330558 6.217408 16 17 18 19 20 16 C 0.000000 17 H 3.932802 0.000000 18 H 5.774743 2.581088 0.000000 19 H 2.548153 2.437363 3.776232 0.000000 20 H 5.981138 4.267405 2.541017 3.890363 0.000000 21 H 4.670317 4.864442 4.240803 3.602641 2.620601 22 H 4.465575 2.956669 2.868097 3.785478 3.917063 23 H 5.457353 2.405575 2.305405 3.056106 3.362843 24 H 5.924887 4.868794 3.396313 4.707779 2.430469 25 H 5.502264 5.276561 4.572804 3.664392 2.443547 26 H 4.320352 3.980540 4.047499 2.157631 2.901971 27 H 4.654040 5.945378 6.185463 3.640987 4.562263 28 H 6.588701 3.540988 4.276394 5.891280 6.698857 29 H 5.312622 3.184443 4.841778 5.200179 6.974812 30 H 5.316790 1.988035 3.511627 4.371433 5.799577 31 H 1.091834 4.582361 6.562108 3.578477 6.944074 32 H 1.100356 4.069748 6.052047 2.470115 6.236444 33 H 1.093866 4.525064 5.962446 2.769841 5.725783 21 22 23 24 25 21 H 0.000000 22 H 3.696174 0.000000 23 H 4.998058 4.465029 0.000000 24 H 2.203375 2.873668 5.089747 0.000000 25 H 2.413654 5.338709 4.362635 3.913745 0.000000 26 H 3.056971 4.879510 3.190406 4.484192 1.769516 27 H 3.464117 6.330383 5.512641 5.547828 2.330315 28 H 7.470752 4.048703 5.168264 6.528353 8.402323 29 H 7.214868 3.930100 5.355180 6.721419 8.245578 30 H 6.569435 3.698118 3.738917 6.091403 7.173872 31 H 5.529814 4.932601 6.358803 6.651033 6.553483 32 H 5.185460 5.214849 5.297926 6.571834 5.540669 33 H 4.023866 4.578394 5.793397 5.538281 4.976909 26 27 28 29 30 26 H 0.000000 27 H 2.335435 0.000000 28 H 7.393747 9.350693 0.000000 29 H 7.058151 8.761630 1.765046 0.000000 30 H 5.945513 7.929298 1.778435 1.770682 0.000000 31 H 5.410626 5.640811 6.769752 5.309329 5.653346 32 H 4.149974 4.472887 6.975152 5.709127 5.515850 33 H 4.080169 3.979425 7.285257 6.132267 6.072215 31 32 33 31 H 0.000000 32 H 1.786724 0.000000 33 H 1.789700 1.789381 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730012 -0.013934 0.632504 2 6 0 0.071922 -1.403319 0.874798 3 6 0 -0.372779 0.996315 0.278207 4 8 0 -1.074504 0.543227 -0.887649 5 6 0 -0.879782 -1.807161 -0.269546 6 6 0 -1.818092 -0.654391 -0.695629 7 7 0 1.749310 -0.072073 -0.392142 8 6 0 3.116590 -0.017197 -0.300324 9 8 0 3.811287 -0.253073 -1.281486 10 8 0 -0.708386 -1.405180 2.071469 11 8 0 -0.034029 -2.198630 -1.347992 12 8 0 0.185945 2.230461 0.004825 13 6 0 -3.034668 -0.492263 0.227275 14 8 0 -3.813922 0.584975 -0.272216 15 6 0 3.772881 0.401176 1.008569 16 6 0 -0.779328 3.274662 -0.120176 17 1 0 1.191429 0.318049 1.565495 18 1 0 0.865426 -2.161175 0.925821 19 1 0 -1.083924 1.067410 1.116087 20 1 0 -1.478287 -2.662071 0.081499 21 1 0 -2.212742 -0.881665 -1.695656 22 1 0 1.432228 -0.425504 -1.286002 23 1 0 -0.105136 -1.273700 2.819307 24 1 0 -0.578747 -2.289713 -2.145462 25 1 0 -3.592493 -1.442988 0.203536 26 1 0 -2.725431 -0.324824 1.266126 27 1 0 -4.604473 0.654573 0.284168 28 1 0 4.666405 -0.213332 1.140328 29 1 0 4.098798 1.442712 0.915101 30 1 0 3.150660 0.319749 1.902676 31 1 0 -0.244940 4.146586 -0.502640 32 1 0 -1.218565 3.520348 0.858340 33 1 0 -1.577043 2.992483 -0.813407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7388295 0.3854239 0.3192719 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.4512621512 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.231143780 A.U. after 13 cycles Convg = 0.3620D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002829362 RMS 0.000535364 Step number 11 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 4.67D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00193 0.00524 0.00815 0.01128 Eigenvalues --- 0.01154 0.01282 0.01351 0.01378 0.01440 Eigenvalues --- 0.01612 0.02028 0.02360 0.02946 0.03228 Eigenvalues --- 0.03867 0.04589 0.04685 0.04992 0.05043 Eigenvalues --- 0.05328 0.05541 0.05850 0.05980 0.06195 Eigenvalues --- 0.06420 0.06505 0.07124 0.07232 0.07330 Eigenvalues --- 0.07812 0.08202 0.09201 0.10038 0.10496 Eigenvalues --- 0.10570 0.10907 0.11267 0.13621 0.14187 Eigenvalues --- 0.15704 0.15843 0.15982 0.15995 0.16000 Eigenvalues --- 0.16004 0.16041 0.16050 0.16110 0.16535 Eigenvalues --- 0.16661 0.17551 0.19104 0.19684 0.21381 Eigenvalues --- 0.21937 0.22963 0.25058 0.25316 0.26069 Eigenvalues --- 0.26609 0.27159 0.27378 0.29070 0.32000 Eigenvalues --- 0.33728 0.34246 0.34319 0.34330 0.34441 Eigenvalues --- 0.34587 0.34605 0.34637 0.34642 0.34798 Eigenvalues --- 0.34830 0.34916 0.35306 0.35484 0.38650 Eigenvalues --- 0.39748 0.40013 0.40962 0.41861 0.42832 Eigenvalues --- 0.43904 0.47026 0.51171 0.51273 0.51525 Eigenvalues --- 0.62312 0.64796 0.980451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.22301 -0.22301 Cosine: 0.991 > 0.970 Length: 1.083 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.14880478 RMS(Int)= 0.01487608 Iteration 2 RMS(Cart)= 0.04195127 RMS(Int)= 0.00062335 Iteration 3 RMS(Cart)= 0.00114688 RMS(Int)= 0.00004445 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00004445 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.94105 -0.00019 0.00004 -0.00181 -0.00180 2.93924 R2 2.90445 -0.00016 0.00014 0.00074 0.00086 2.90531 R3 2.73341 0.00113 0.00012 0.00272 0.00284 2.73625 R4 2.06456 0.00077 -0.00032 0.00025 -0.00007 2.06448 R5 2.91432 -0.00075 0.00007 -0.00186 -0.00177 2.91255 R6 2.69967 0.00020 0.00003 0.00141 0.00144 2.70110 R7 2.07577 -0.00006 -0.00004 -0.00054 -0.00058 2.07520 R8 2.71024 -0.00283 0.00026 -0.00858 -0.00834 2.70190 R9 2.61167 -0.00009 -0.00012 0.00159 0.00147 2.61314 R10 2.08112 0.00033 0.00010 0.00284 0.00294 2.08407 R11 2.68852 0.00070 -0.00081 -0.00435 -0.00512 2.68340 R12 2.92197 -0.00031 -0.00036 -0.00418 -0.00451 2.91746 R13 2.69350 0.00099 0.00106 0.01182 0.01288 2.70638 R14 2.08068 -0.00012 -0.00011 -0.00137 -0.00147 2.07921 R15 2.90188 -0.00047 0.00028 -0.00002 0.00026 2.90214 R16 2.07651 -0.00003 0.00025 0.00222 0.00247 2.07898 R17 2.59168 0.00030 0.00017 -0.00051 -0.00034 2.59134 R18 1.91268 0.00239 -0.00003 0.00225 0.00221 1.91489 R19 2.31514 0.00052 0.00039 0.00468 0.00507 2.32021 R20 2.87770 0.00014 -0.00089 -0.00949 -0.01038 2.86731 R21 1.83261 -0.00020 -0.00003 -0.00046 -0.00049 1.83212 R22 1.83310 -0.00026 0.00003 -0.00004 -0.00001 1.83310 R23 2.69757 -0.00067 0.00015 -0.00066 -0.00050 2.69707 R24 2.68392 0.00082 0.00036 0.00564 0.00600 2.68992 R25 2.08351 0.00009 -0.00015 -0.00139 -0.00154 2.08198 R26 2.07257 -0.00039 -0.00014 -0.00183 -0.00197 2.07060 R27 1.83155 -0.00031 0.00001 -0.00040 -0.00038 1.83117 R28 2.06436 0.00002 -0.00023 -0.00158 -0.00181 2.06255 R29 2.06988 0.00014 0.00014 0.00138 0.00153 2.07141 R30 2.06423 0.00034 0.00003 0.00099 0.00103 2.06526 R31 2.06327 0.00012 0.00003 0.00058 0.00061 2.06387 R32 2.07937 0.00018 -0.00002 0.00030 0.00028 2.07965 R33 2.06711 0.00018 0.00004 0.00094 0.00098 2.06809 A1 1.89577 0.00013 0.00035 0.00076 0.00112 1.89689 A2 1.95236 -0.00030 -0.00157 -0.01284 -0.01449 1.93787 A3 1.89327 0.00004 -0.00002 0.00249 0.00245 1.89572 A4 1.94845 -0.00017 0.00280 0.01928 0.02215 1.97060 A5 1.87566 -0.00008 -0.00072 -0.00873 -0.00945 1.86620 A6 1.89604 0.00039 -0.00087 -0.00122 -0.00210 1.89394 A7 1.95972 -0.00050 -0.00045 -0.00553 -0.00601 1.95371 A8 1.94178 0.00043 0.00016 -0.00010 0.00007 1.94185 A9 1.89409 -0.00002 -0.00005 0.00296 0.00293 1.89702 A10 1.85891 -0.00020 0.00041 0.00184 0.00227 1.86118 A11 1.87506 0.00007 0.00027 0.00246 0.00273 1.87779 A12 1.93345 0.00022 -0.00034 -0.00167 -0.00202 1.93144 A13 1.90794 0.00018 0.00059 0.01058 0.01114 1.91908 A14 1.92036 -0.00075 0.00021 -0.00456 -0.00439 1.91597 A15 1.90750 -0.00014 -0.00044 -0.00705 -0.00750 1.90000 A16 1.89559 -0.00006 0.00021 0.00079 0.00104 1.89663 A17 1.89960 0.00047 -0.00040 0.00355 0.00316 1.90276 A18 1.93254 0.00032 -0.00015 -0.00295 -0.00315 1.92939 A19 1.99539 0.00036 -0.00091 -0.00680 -0.00772 1.98767 A20 1.96463 0.00030 0.00055 0.00769 0.00824 1.97287 A21 1.84126 -0.00085 -0.00070 -0.00663 -0.00731 1.83395 A22 1.87779 0.00017 0.00106 0.00874 0.00972 1.88751 A23 1.93514 0.00044 -0.00073 -0.00331 -0.00404 1.93110 A24 1.91438 -0.00028 0.00054 0.00087 0.00128 1.91566 A25 1.92892 0.00022 -0.00072 -0.00748 -0.00817 1.92076 A26 1.92581 -0.00041 -0.00090 -0.00196 -0.00290 1.92291 A27 1.98921 0.00021 0.00107 0.00656 0.00758 1.99679 A28 1.81212 0.00010 0.00040 0.00387 0.00428 1.81641 A29 1.97562 0.00069 0.00051 0.00978 0.01023 1.98585 A30 1.89075 0.00011 -0.00033 -0.00523 -0.00553 1.88522 A31 1.85903 -0.00078 -0.00083 -0.01491 -0.01569 1.84334 A32 2.28300 -0.00146 -0.00000 -0.00615 -0.00638 2.27662 A33 2.00300 0.00078 -0.00070 0.00353 0.00258 2.00557 A34 1.96646 0.00082 -0.00154 -0.00267 -0.00445 1.96201 A35 2.09901 0.00115 -0.00099 -0.00435 -0.00540 2.09361 A36 2.09232 -0.00253 0.00151 0.00516 0.00661 2.09892 A37 2.09080 0.00138 -0.00064 -0.00159 -0.00230 2.08850 A38 1.88179 0.00028 -0.00016 0.00056 0.00039 1.88219 A39 1.89084 0.00007 0.00002 -0.00061 -0.00059 1.89025 A40 1.97922 -0.00001 -0.00023 0.00036 0.00013 1.97935 A41 1.87905 -0.00123 -0.00027 -0.00696 -0.00723 1.87181 A42 1.87219 0.00032 -0.00029 -0.00163 -0.00196 1.87023 A43 1.94122 0.00047 0.00077 0.01146 0.01223 1.95345 A44 1.94858 0.00031 -0.00008 -0.00201 -0.00211 1.94648 A45 1.95199 0.00049 -0.00041 -0.00301 -0.00340 1.94859 A46 1.86993 -0.00033 0.00029 0.00248 0.00274 1.87267 A47 1.87560 0.00039 -0.00023 -0.00045 -0.00068 1.87492 A48 1.87720 -0.00003 -0.00020 0.00000 -0.00020 1.87700 A49 1.89245 -0.00003 -0.00002 -0.00046 -0.00048 1.89197 A50 2.02369 -0.00037 0.00062 0.00322 0.00383 2.02752 A51 1.87739 0.00009 0.00056 0.00481 0.00537 1.88275 A52 1.90208 0.00028 0.00022 0.00205 0.00226 1.90434 A53 1.88622 0.00008 -0.00115 -0.00927 -0.01042 1.87580 A54 1.85863 -0.00017 0.00041 0.00335 0.00376 1.86238 A55 1.93412 0.00005 -0.00021 -0.00098 -0.00119 1.93292 A56 1.93898 0.00017 -0.00014 0.00058 0.00043 1.93942 A57 1.90559 0.00011 -0.00012 -0.00069 -0.00081 1.90478 A58 1.91871 -0.00001 -0.00040 -0.00432 -0.00472 1.91400 A59 1.90717 -0.00014 0.00045 0.00196 0.00241 1.90958 D1 0.87396 -0.00003 -0.00202 -0.01404 -0.01604 0.85792 D2 -1.20767 0.00026 -0.00235 -0.01258 -0.01493 -1.22260 D3 2.94401 -0.00027 -0.00199 -0.01241 -0.01441 2.92960 D4 -1.28453 0.00029 -0.00477 -0.03042 -0.03516 -1.31968 D5 2.91703 0.00058 -0.00510 -0.02896 -0.03404 2.88299 D6 0.78552 0.00005 -0.00475 -0.02880 -0.03352 0.75200 D7 2.90763 -0.00004 -0.00270 -0.02263 -0.02532 2.88231 D8 0.82600 0.00026 -0.00303 -0.02117 -0.02420 0.80180 D9 -1.30551 -0.00027 -0.00267 -0.02101 -0.02369 -1.32919 D10 -1.02009 -0.00020 0.00121 0.00457 0.00580 -1.01429 D11 -3.10034 0.00022 0.00047 -0.00013 0.00035 -3.09999 D12 1.05734 0.00039 0.00081 0.01099 0.01176 1.06910 D13 1.14073 -0.00060 0.00133 0.00176 0.00316 1.14389 D14 -0.93952 -0.00018 0.00059 -0.00294 -0.00229 -0.94181 D15 -3.06503 -0.00001 0.00093 0.00817 0.00912 -3.05591 D16 -3.06505 -0.00027 0.00144 0.00596 0.00742 -3.05763 D17 1.13788 0.00015 0.00070 0.00125 0.00197 1.13985 D18 -0.98762 0.00031 0.00104 0.01237 0.01338 -0.97425 D19 -1.86471 -0.00098 -0.02725 -0.20585 -0.23316 -2.09787 D20 0.98960 -0.00012 -0.03878 -0.23021 -0.26908 0.72052 D21 2.28994 -0.00081 -0.02860 -0.21150 -0.24001 2.04993 D22 -1.13894 0.00004 -0.04013 -0.23586 -0.27593 -1.41487 D23 0.22469 -0.00086 -0.02884 -0.21149 -0.24030 -0.01561 D24 3.07899 -0.00000 -0.04037 -0.23585 -0.27622 2.80277 D25 -0.79665 -0.00027 -0.00012 0.00197 0.00190 -0.79476 D26 1.31591 -0.00011 -0.00116 -0.00199 -0.00314 1.31277 D27 -2.90777 -0.00021 -0.00183 -0.00976 -0.01163 -2.91940 D28 1.33284 -0.00017 0.00009 -0.00027 -0.00015 1.33270 D29 -2.83778 -0.00002 -0.00096 -0.00423 -0.00518 -2.84296 D30 -0.77828 -0.00012 -0.00163 -0.01200 -0.01367 -0.79195 D31 -2.87788 0.00001 0.00004 0.00000 0.00009 -2.87779 D32 -0.76531 0.00017 -0.00100 -0.00396 -0.00495 -0.77026 D33 1.29419 0.00007 -0.00167 -0.01173 -0.01344 1.28075 D34 -1.13449 -0.00031 -0.00293 -0.01919 -0.02214 -1.15663 D35 3.00787 0.00018 -0.00274 -0.01353 -0.01626 2.99162 D36 0.97405 0.00010 -0.00312 -0.01664 -0.01975 0.95429 D37 1.15710 -0.00007 0.00077 -0.00120 -0.00038 1.15672 D38 -3.03056 -0.00091 0.00150 0.00001 0.00155 -3.02901 D39 -0.92521 -0.00028 0.00120 -0.00098 0.00023 -0.92498 D40 -2.97393 -0.00010 0.00348 0.00823 0.01169 -2.96224 D41 1.22148 0.00016 0.00252 -0.00244 0.00009 1.22157 D42 -0.86339 -0.00057 0.00297 -0.00551 -0.00254 -0.86592 D43 -1.04532 0.00020 -0.00214 -0.00069 -0.00279 -1.04811 D44 1.20005 0.00097 -0.00133 0.01651 0.01517 1.21522 D45 -3.06804 0.00020 -0.00156 0.00421 0.00266 -3.06538 D46 0.84266 -0.00013 0.00242 0.00801 0.01042 0.85308 D47 -1.41007 -0.00064 0.00131 -0.00736 -0.00605 -1.41612 D48 2.81556 -0.00017 0.00225 0.00874 0.01100 2.82656 D49 -1.21531 0.00045 0.00345 0.01360 0.01704 -1.19827 D50 2.81514 -0.00006 0.00234 -0.00177 0.00057 2.81571 D51 0.75758 0.00042 0.00328 0.01433 0.01762 0.77521 D52 2.93271 0.00008 0.00447 0.02463 0.02910 2.96181 D53 0.67998 -0.00043 0.00336 0.00926 0.01263 0.69261 D54 -1.37758 0.00005 0.00430 0.02536 0.02969 -1.34789 D55 -2.94495 -0.00020 0.01094 0.04005 0.05098 -2.89398 D56 -0.81329 -0.00012 0.01075 0.04335 0.05412 -0.75917 D57 1.31339 -0.00004 0.01044 0.03711 0.04754 1.36093 D58 0.92722 -0.00008 0.00230 0.07169 0.07392 1.00114 D59 3.02666 -0.00021 0.00190 0.06462 0.06646 3.09312 D60 -1.21697 -0.00016 0.00249 0.07288 0.07533 -1.14164 D61 -3.13613 0.00014 0.00242 0.08333 0.08579 -3.05034 D62 -1.03669 0.00002 0.00203 0.07626 0.07834 -0.95835 D63 1.00287 0.00006 0.00262 0.08452 0.08720 1.09007 D64 -1.06017 0.00017 0.00177 0.07278 0.07454 -0.98562 D65 1.03927 0.00005 0.00137 0.06571 0.06709 1.10636 D66 3.07883 0.00009 0.00196 0.07397 0.07595 -3.12841 D67 2.98040 0.00027 -0.00905 -0.03652 -0.04553 2.93487 D68 -0.21069 0.00033 -0.01231 -0.05451 -0.06675 -0.27744 D69 0.12139 -0.00057 0.00221 -0.01338 -0.01123 0.11016 D70 -3.06969 -0.00052 -0.00105 -0.03137 -0.03245 -3.10215 D71 2.47701 0.00021 0.02106 0.13677 0.15784 2.63484 D72 -1.78080 0.00028 0.02160 0.14217 0.16378 -1.61702 D73 0.34366 0.00011 0.02050 0.13191 0.15242 0.49607 D74 -0.71384 0.00025 0.01781 0.11878 0.13659 -0.57725 D75 1.31154 0.00033 0.01835 0.12419 0.14253 1.45407 D76 -2.84719 0.00016 0.01726 0.11392 0.13117 -2.71602 D77 -2.97321 -0.00032 0.01125 0.02277 0.03401 -2.93920 D78 1.23948 -0.00037 0.01127 0.02213 0.03340 1.27288 D79 -0.88421 -0.00034 0.01093 0.01992 0.03085 -0.85336 D80 3.09017 0.00010 -0.00666 -0.02468 -0.03134 3.05883 D81 1.03966 0.00029 -0.00610 -0.01729 -0.02340 1.01626 D82 -1.05545 0.00016 -0.00613 -0.01699 -0.02312 -1.07857 Item Value Threshold Converged? Maximum Force 0.002829 0.002500 NO RMS Force 0.000535 0.001667 YES Maximum Displacement 1.092587 0.010000 NO RMS Displacement 0.183019 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555380 0.000000 3 C 1.537424 2.512955 0.000000 4 O 2.430715 2.872969 1.429786 0.000000 5 C 2.566320 1.541253 2.885389 2.431469 0.000000 6 C 2.943199 2.573176 2.388476 1.419996 1.543854 7 N 1.447963 2.476355 2.488627 2.967087 3.152365 8 C 2.559862 3.620208 3.616199 4.245011 4.459277 9 O 3.631543 4.496320 4.627381 5.001834 5.110060 10 O 2.464655 1.429362 3.026030 3.576544 2.383289 11 O 3.033189 2.361120 3.576476 2.952357 1.432154 12 O 2.390512 3.736753 1.382815 2.285222 4.171071 13 C 3.827853 3.320348 3.054088 2.485396 2.579559 14 O 4.738169 4.562293 3.585840 2.845834 3.785137 15 C 3.100040 4.311700 4.062623 5.062191 5.448361 16 C 3.693044 4.858268 2.348895 2.851712 5.073911 17 H 1.092477 2.167396 2.129585 3.345084 3.482435 18 H 2.172528 1.098147 3.453175 3.795164 2.145772 19 H 2.162458 2.739307 1.102840 2.070827 3.185154 20 H 3.491976 2.154611 3.821513 3.369177 1.100270 21 H 3.854928 3.480556 3.281260 1.996599 2.155081 22 H 2.087928 2.620386 2.926209 2.913107 2.822586 23 H 2.668709 1.957601 3.445832 4.265811 3.229004 24 H 3.786076 3.207837 4.028998 3.081056 1.965860 25 H 4.541381 3.687703 4.019382 3.389676 2.749698 26 H 3.551652 3.093670 2.856040 2.832079 2.879684 27 H 5.462540 5.199499 4.329507 3.758385 4.500392 28 H 4.032680 5.064425 5.117095 6.073401 6.234793 29 H 3.592270 4.997558 4.181134 5.183134 6.019258 30 H 2.803700 3.933173 3.787959 4.980090 5.252333 31 H 4.421672 5.727318 3.248379 3.703632 5.973255 32 H 4.043444 5.103462 2.739153 3.473811 5.464722 33 H 4.049741 4.981371 2.563286 2.494845 4.861906 6 7 8 9 10 6 C 0.000000 7 N 3.649345 0.000000 8 C 5.018343 1.371277 0.000000 9 O 5.732410 2.251505 1.227804 0.000000 10 O 3.082617 3.715806 4.760055 5.753969 0.000000 11 O 2.448184 2.921426 4.074076 4.394418 3.578332 12 O 3.573815 2.833616 3.568609 4.535376 4.283511 13 C 1.535745 4.869745 6.214058 7.064488 3.134058 14 O 2.383484 5.677789 6.989894 7.812969 4.443295 15 C 5.922518 2.505914 1.517318 2.377745 5.118531 16 C 4.098767 4.229379 4.957470 5.862334 5.177519 17 H 3.878764 2.072375 2.684426 3.884898 2.606970 18 H 3.481760 2.597166 3.468617 4.183582 2.087290 19 H 2.594737 3.417805 4.502991 5.590960 2.688243 20 H 2.177754 4.160196 5.412275 6.035761 2.493138 21 H 1.100148 4.279789 5.617627 6.154715 4.094612 22 H 3.406198 1.013318 1.991710 2.376677 4.013661 23 H 3.971557 3.885639 4.704599 5.751750 0.969514 24 H 2.491670 3.627353 4.775710 4.984395 4.316739 25 H 2.137879 5.537237 6.891455 7.678270 3.392319 26 H 2.194471 4.814820 6.083142 7.063612 2.518791 27 H 3.226933 6.510347 7.813675 8.686677 4.841128 28 H 6.860314 3.328582 2.119423 2.526339 5.867704 29 H 6.242374 3.020475 2.133977 2.840304 5.773963 30 H 5.734021 2.749409 2.226944 3.286751 4.467808 31 H 5.039102 4.691996 5.182948 5.974646 6.150621 32 H 4.512450 4.844934 5.562821 6.581897 5.123404 33 H 3.641090 4.578717 5.487830 6.303927 5.325078 11 12 13 14 15 11 O 0.000000 12 O 4.609494 0.000000 13 C 3.802400 4.226847 0.000000 14 O 4.800256 4.419832 1.423446 0.000000 15 C 5.350139 3.763261 6.887510 7.632527 0.000000 16 C 5.636168 1.427226 4.406252 4.153478 5.058422 17 H 4.034313 2.654695 4.506444 5.407320 2.655998 18 H 2.443990 4.536063 4.316927 5.595552 4.220565 19 H 4.207755 2.049118 2.657280 3.201505 4.731541 20 H 2.083793 5.163159 2.689633 4.005769 6.354510 21 H 2.568087 4.281382 2.116229 2.541594 6.676604 22 H 2.182674 3.413918 4.806673 5.613513 3.377940 23 H 4.267920 4.529313 4.023765 5.269018 4.807840 24 H 0.970034 4.994870 3.853264 4.657247 6.110732 25 H 3.946358 5.262524 1.101734 2.095430 7.641178 26 H 4.246679 4.038093 1.095714 2.092232 6.536600 27 H 5.616176 5.147055 1.947123 0.969012 8.366648 28 H 6.016270 4.851545 7.857368 8.665096 1.091456 29 H 5.941315 3.516137 7.180353 7.741322 1.096142 30 H 5.427894 3.648580 6.495266 7.301372 1.092887 31 H 6.368427 2.031248 5.456247 5.124761 5.182021 32 H 6.239317 2.088287 4.481887 4.224889 5.447387 33 H 5.420547 2.088126 3.896619 3.387779 5.833016 16 17 18 19 20 16 C 0.000000 17 H 3.916119 0.000000 18 H 5.774104 2.593916 0.000000 19 H 2.547583 2.418457 3.778031 0.000000 20 H 5.979438 4.270319 2.544135 3.892552 0.000000 21 H 4.673656 4.861075 4.240369 3.597329 2.603393 22 H 4.703333 2.941019 2.648261 3.894977 3.820304 23 H 5.485900 2.414087 2.297731 3.087429 3.373447 24 H 5.858827 4.840202 3.398423 4.664487 2.447237 25 H 5.505382 5.228898 4.532151 3.640424 2.413366 26 H 4.256544 3.989689 4.126056 2.127260 2.994728 27 H 4.761481 6.026583 6.232587 3.753515 4.555024 28 H 6.134965 3.559775 4.769662 5.768912 7.081261 29 H 4.639794 3.190331 5.080064 4.871147 6.997223 30 H 4.902659 2.022935 3.922795 4.227612 6.072753 31 H 1.092155 4.578734 6.561339 3.583205 6.934033 32 H 1.100503 4.047729 6.062377 2.488784 6.260332 33 H 1.094384 4.502937 5.955434 2.748961 5.711399 21 22 23 24 25 21 H 0.000000 22 H 3.815289 0.000000 23 H 5.006465 4.357502 0.000000 24 H 2.179715 2.795639 5.090335 0.000000 25 H 2.425637 5.360936 4.320116 3.923455 0.000000 26 H 3.054787 4.963256 3.282863 4.517585 1.769811 27 H 3.409443 6.496920 5.624850 5.494087 2.322205 28 H 7.589075 4.072117 5.467699 6.802540 8.551645 29 H 6.955515 3.874523 5.518917 6.604934 8.037039 30 H 6.615750 3.722989 4.021481 6.252435 7.236719 31 H 5.517384 5.179462 6.395872 6.563275 6.550851 32 H 5.212081 5.423185 5.339438 6.531642 5.569134 33 H 4.021876 4.840806 5.805260 5.474005 4.972139 26 27 28 29 30 26 H 0.000000 27 H 2.342458 0.000000 28 H 7.499233 9.399286 0.000000 29 H 6.849918 8.479360 1.768391 0.000000 30 H 5.992024 7.947676 1.779530 1.765055 0.000000 31 H 5.346698 5.734552 6.204478 4.551314 5.175334 32 H 4.106682 4.640208 6.511089 5.064630 5.084642 33 H 3.983994 4.039189 6.914801 5.494594 5.725008 31 32 33 31 H 0.000000 32 H 1.786594 0.000000 33 H 1.787422 1.791455 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728714 -0.125881 0.645534 2 6 0 -0.044025 -1.450034 0.907635 3 6 0 -0.282626 0.967142 0.263219 4 8 0 -1.023140 0.564383 -0.891646 5 6 0 -1.031560 -1.775341 -0.230087 6 6 0 -1.868329 -0.555169 -0.671089 7 7 0 1.759248 -0.314705 -0.353938 8 6 0 3.117207 -0.141066 -0.275211 9 8 0 3.842122 -0.562023 -1.172315 10 8 0 -0.814972 -1.371181 2.108675 11 8 0 -0.215190 -2.244395 -1.309251 12 8 0 0.385909 2.142244 -0.027254 13 6 0 -3.074419 -0.270845 0.236115 14 8 0 -3.809564 0.792358 -0.360006 15 6 0 3.721824 0.649426 0.870133 16 6 0 -0.480281 3.268119 -0.165436 17 1 0 1.202960 0.191422 1.577154 18 1 0 0.679394 -2.274236 0.964935 19 1 0 -0.980795 1.116639 1.103736 20 1 0 -1.699085 -2.579068 0.114913 21 1 0 -2.289314 -0.772255 -1.664050 22 1 0 1.488375 -0.890048 -1.142875 23 1 0 -0.198208 -1.303603 2.853653 24 1 0 -0.751802 -2.249331 -2.117327 25 1 0 -3.669887 -1.196520 0.284728 26 1 0 -2.768080 -0.026440 1.259351 27 1 0 -4.610884 0.923325 0.168878 28 1 0 4.722997 0.253932 1.050446 29 1 0 3.824638 1.693785 0.553476 30 1 0 3.160914 0.644578 1.808088 31 1 0 0.119118 4.074789 -0.592996 32 1 0 -0.865965 3.585953 0.815041 33 1 0 -1.319470 3.040802 -0.830090 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7396661 0.3861107 0.3170778 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1290.8471315712 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.231799717 A.U. after 14 cycles Convg = 0.9703D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005970399 RMS 0.000912061 Step number 12 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 7.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00040 0.00120 0.00519 0.00621 0.01043 Eigenvalues --- 0.01154 0.01285 0.01351 0.01378 0.01443 Eigenvalues --- 0.01598 0.02005 0.02083 0.02950 0.03375 Eigenvalues --- 0.03827 0.04537 0.04700 0.04985 0.05047 Eigenvalues --- 0.05345 0.05568 0.05806 0.06007 0.06179 Eigenvalues --- 0.06340 0.06540 0.07100 0.07188 0.07358 Eigenvalues --- 0.07851 0.08287 0.09189 0.10037 0.10446 Eigenvalues --- 0.10538 0.11247 0.11418 0.13641 0.14193 Eigenvalues --- 0.15731 0.15780 0.15969 0.15999 0.16001 Eigenvalues --- 0.16010 0.16041 0.16064 0.16112 0.16558 Eigenvalues --- 0.17008 0.17551 0.19166 0.19599 0.21364 Eigenvalues --- 0.21783 0.23326 0.25046 0.25315 0.26084 Eigenvalues --- 0.26605 0.27099 0.27375 0.28951 0.32927 Eigenvalues --- 0.33409 0.34227 0.34315 0.34331 0.34447 Eigenvalues --- 0.34572 0.34611 0.34638 0.34642 0.34752 Eigenvalues --- 0.34824 0.34866 0.35477 0.36104 0.38660 Eigenvalues --- 0.39756 0.39837 0.40696 0.41853 0.42303 Eigenvalues --- 0.45753 0.47554 0.51168 0.51271 0.51385 Eigenvalues --- 0.59888 0.64461 0.992971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.36124 -0.36124 Cosine: 0.985 > 0.970 Length: 1.042 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.14817166 RMS(Int)= 0.00864173 Iteration 2 RMS(Cart)= 0.02057402 RMS(Int)= 0.00020701 Iteration 3 RMS(Cart)= 0.00030620 RMS(Int)= 0.00014980 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014980 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93924 -0.00018 -0.00065 -0.00286 -0.00353 2.93571 R2 2.90531 -0.00029 0.00031 -0.00228 -0.00199 2.90332 R3 2.73625 0.00068 0.00103 0.00486 0.00588 2.74214 R4 2.06448 0.00140 -0.00003 0.00388 0.00386 2.06834 R5 2.91255 -0.00122 -0.00064 -0.00535 -0.00600 2.90654 R6 2.70110 -0.00080 0.00052 0.00177 0.00229 2.70340 R7 2.07520 -0.00001 -0.00021 -0.00079 -0.00100 2.07420 R8 2.70190 -0.00176 -0.00301 -0.01873 -0.02172 2.68018 R9 2.61314 0.00064 0.00053 0.00611 0.00664 2.61979 R10 2.08407 -0.00009 0.00106 0.00410 0.00517 2.08923 R11 2.68340 0.00190 -0.00185 0.00272 0.00089 2.68429 R12 2.91746 -0.00013 -0.00163 -0.00376 -0.00536 2.91210 R13 2.70638 -0.00111 0.00465 0.00918 0.01384 2.72021 R14 2.07921 -0.00010 -0.00053 -0.00143 -0.00196 2.07725 R15 2.90214 -0.00108 0.00009 -0.00367 -0.00358 2.89856 R16 2.07898 -0.00058 0.00089 0.00130 0.00219 2.08117 R17 2.59134 0.00035 -0.00012 -0.00248 -0.00261 2.58873 R18 1.91489 0.00226 0.00080 0.00448 0.00528 1.92018 R19 2.32021 -0.00206 0.00183 0.00418 0.00601 2.32622 R20 2.86731 0.00185 -0.00375 -0.00674 -0.01049 2.85682 R21 1.83212 -0.00006 -0.00018 -0.00058 -0.00075 1.83136 R22 1.83310 -0.00033 -0.00000 -0.00066 -0.00066 1.83244 R23 2.69707 -0.00066 -0.00018 -0.00352 -0.00370 2.69336 R24 2.68992 -0.00072 0.00217 0.00643 0.00860 2.69852 R25 2.08198 0.00034 -0.00055 -0.00119 -0.00175 2.08023 R26 2.07060 0.00032 -0.00071 -0.00179 -0.00251 2.06809 R27 1.83117 -0.00007 -0.00014 -0.00077 -0.00091 1.83026 R28 2.06255 0.00015 -0.00065 -0.00027 -0.00092 2.06163 R29 2.07141 -0.00007 0.00055 0.00094 0.00149 2.07290 R30 2.06526 0.00053 0.00037 0.00168 0.00205 2.06730 R31 2.06387 -0.00003 0.00022 0.00052 0.00074 2.06461 R32 2.07965 0.00008 0.00010 0.00107 0.00118 2.08082 R33 2.06809 -0.00010 0.00035 0.00106 0.00142 2.06950 A1 1.89689 0.00056 0.00041 -0.00122 -0.00082 1.89607 A2 1.93787 0.00025 -0.00523 0.00179 -0.00349 1.93438 A3 1.89572 -0.00055 0.00089 -0.00128 -0.00041 1.89531 A4 1.97060 -0.00135 0.00800 0.00229 0.01032 1.98092 A5 1.86620 0.00011 -0.00342 -0.00849 -0.01192 1.85428 A6 1.89394 0.00098 -0.00076 0.00642 0.00569 1.89963 A7 1.95371 0.00011 -0.00217 0.00090 -0.00138 1.95233 A8 1.94185 0.00023 0.00003 -0.00453 -0.00447 1.93738 A9 1.89702 -0.00011 0.00106 0.00534 0.00640 1.90342 A10 1.86118 -0.00040 0.00082 -0.00485 -0.00402 1.85716 A11 1.87779 -0.00056 0.00099 0.00147 0.00248 1.88027 A12 1.93144 0.00072 -0.00073 0.00172 0.00098 1.93242 A13 1.91908 -0.00029 0.00402 0.01297 0.01705 1.93613 A14 1.91597 -0.00073 -0.00159 -0.01148 -0.01320 1.90277 A15 1.90000 -0.00015 -0.00271 -0.01124 -0.01414 1.88586 A16 1.89663 0.00053 0.00038 0.00287 0.00334 1.89997 A17 1.90276 0.00023 0.00114 0.01092 0.01211 1.91487 A18 1.92939 0.00042 -0.00114 -0.00369 -0.00508 1.92432 A19 1.98767 0.00037 -0.00279 -0.00278 -0.00564 1.98203 A20 1.97287 -0.00033 0.00298 0.00813 0.01109 1.98396 A21 1.83395 -0.00100 -0.00264 -0.00557 -0.00826 1.82569 A22 1.88751 0.00011 0.00351 0.00327 0.00676 1.89427 A23 1.93110 0.00090 -0.00146 0.00575 0.00433 1.93543 A24 1.91566 0.00001 0.00046 -0.00542 -0.00508 1.91058 A25 1.92076 0.00028 -0.00295 -0.00643 -0.00935 1.91141 A26 1.92291 0.00010 -0.00105 0.00557 0.00441 1.92733 A27 1.99679 0.00015 0.00274 0.00003 0.00253 1.99932 A28 1.81641 -0.00010 0.00155 0.00490 0.00648 1.82288 A29 1.98585 -0.00040 0.00369 0.01091 0.01452 2.00037 A30 1.88522 0.00041 -0.00200 -0.00421 -0.00614 1.87908 A31 1.84334 -0.00011 -0.00567 -0.01953 -0.02513 1.81821 A32 2.27662 -0.00320 -0.00231 -0.01508 -0.01844 2.25818 A33 2.00557 0.00105 0.00093 0.02266 0.02255 2.02812 A34 1.96201 0.00247 -0.00161 0.01764 0.01495 1.97696 A35 2.09361 0.00231 -0.00195 0.00381 0.00181 2.09542 A36 2.09892 -0.00597 0.00239 -0.01244 -0.01010 2.08882 A37 2.08850 0.00366 -0.00083 0.00825 0.00736 2.09586 A38 1.88219 -0.00005 0.00014 0.00274 0.00288 1.88507 A39 1.89025 0.00056 -0.00021 0.00021 -0.00001 1.89024 A40 1.97935 0.00035 0.00005 0.00245 0.00250 1.98185 A41 1.87181 -0.00078 -0.00261 -0.01185 -0.01446 1.85735 A42 1.87023 0.00079 -0.00071 0.00179 0.00100 1.87123 A43 1.95345 -0.00053 0.00442 0.01134 0.01573 1.96918 A44 1.94648 0.00022 -0.00076 -0.00113 -0.00194 1.94454 A45 1.94859 0.00067 -0.00123 -0.00180 -0.00294 1.94565 A46 1.87267 -0.00035 0.00099 0.00202 0.00294 1.87561 A47 1.87492 0.00052 -0.00024 0.00276 0.00252 1.87744 A48 1.87700 0.00027 -0.00007 0.00442 0.00433 1.88133 A49 1.89197 0.00005 -0.00017 -0.00224 -0.00243 1.88954 A50 2.02752 -0.00163 0.00139 -0.00081 0.00056 2.02808 A51 1.88275 0.00033 0.00194 0.00514 0.00707 1.88983 A52 1.90434 0.00069 0.00082 0.00256 0.00335 1.90769 A53 1.87580 0.00040 -0.00376 -0.00855 -0.01234 1.86346 A54 1.86238 -0.00057 0.00136 0.00104 0.00239 1.86478 A55 1.93292 0.00030 -0.00043 0.00063 0.00020 1.93313 A56 1.93942 0.00009 0.00016 0.00218 0.00233 1.94175 A57 1.90478 0.00017 -0.00029 0.00052 0.00023 1.90501 A58 1.91400 0.00027 -0.00170 -0.00295 -0.00466 1.90934 A59 1.90958 -0.00026 0.00087 -0.00142 -0.00055 1.90903 D1 0.85792 0.00047 -0.00580 -0.01452 -0.02031 0.83761 D2 -1.22260 0.00075 -0.00539 -0.00589 -0.01130 -1.23389 D3 2.92960 -0.00023 -0.00521 -0.00871 -0.01393 2.91566 D4 -1.31968 0.00162 -0.01270 -0.01778 -0.03045 -1.35013 D5 2.88299 0.00190 -0.01230 -0.00915 -0.02144 2.86155 D6 0.75200 0.00092 -0.01211 -0.01197 -0.02407 0.72792 D7 2.88231 0.00061 -0.00915 -0.02594 -0.03507 2.84724 D8 0.80180 0.00089 -0.00874 -0.01731 -0.02606 0.77574 D9 -1.32919 -0.00009 -0.00856 -0.02013 -0.02870 -1.35789 D10 -1.01429 0.00016 0.00210 0.00097 0.00311 -1.01118 D11 -3.09999 0.00014 0.00013 -0.00346 -0.00322 -3.10321 D12 1.06910 0.00017 0.00425 0.01518 0.01935 1.08845 D13 1.14389 -0.00004 0.00114 0.00394 0.00514 1.14904 D14 -0.94181 -0.00006 -0.00083 -0.00049 -0.00119 -0.94300 D15 -3.05591 -0.00003 0.00329 0.01815 0.02139 -3.03452 D16 -3.05763 0.00045 0.00268 0.00764 0.01032 -3.04731 D17 1.13985 0.00043 0.00071 0.00321 0.00398 1.14383 D18 -0.97425 0.00046 0.00483 0.02185 0.02656 -0.94769 D19 -2.09787 -0.00143 -0.08423 -0.14340 -0.22774 -2.32561 D20 0.72052 0.00041 -0.09720 -0.03721 -0.13434 0.58618 D21 2.04993 -0.00136 -0.08670 -0.14478 -0.23154 1.81839 D22 -1.41487 0.00048 -0.09968 -0.03860 -0.13814 -1.55301 D23 -0.01561 -0.00133 -0.08681 -0.13985 -0.22678 -0.24239 D24 2.80277 0.00051 -0.09978 -0.03367 -0.13338 2.66939 D25 -0.79476 -0.00028 0.00068 0.01552 0.01621 -0.77855 D26 1.31277 -0.00002 -0.00113 0.02352 0.02235 1.33513 D27 -2.91940 -0.00016 -0.00420 0.01482 0.01053 -2.90887 D28 1.33270 -0.00019 -0.00005 0.00727 0.00725 1.33995 D29 -2.84296 0.00006 -0.00187 0.01527 0.01339 -2.82956 D30 -0.79195 -0.00007 -0.00494 0.00657 0.00157 -0.79037 D31 -2.87779 0.00015 0.00003 0.00748 0.00755 -2.87024 D32 -0.77026 0.00040 -0.00179 0.01549 0.01370 -0.75656 D33 1.28075 0.00027 -0.00485 0.00678 0.00188 1.28263 D34 -1.15663 -0.00008 -0.00800 -0.00250 -0.01052 -1.16715 D35 2.99162 -0.00009 -0.00587 0.00226 -0.00359 2.98802 D36 0.95429 0.00043 -0.00714 0.00238 -0.00476 0.94954 D37 1.15672 -0.00092 -0.00014 -0.00646 -0.00653 1.15019 D38 -3.02901 -0.00167 0.00056 -0.01091 -0.01029 -3.03930 D39 -0.92498 -0.00070 0.00008 -0.00716 -0.00714 -0.93212 D40 -2.96224 -0.00027 0.00422 -0.01318 -0.00898 -2.97121 D41 1.22157 0.00020 0.00003 -0.02387 -0.02385 1.19772 D42 -0.86592 -0.00066 -0.00092 -0.03683 -0.03772 -0.90364 D43 -1.04811 0.00041 -0.00101 0.01736 0.01634 -1.03177 D44 1.21522 0.00007 0.00548 0.03754 0.04297 1.25819 D45 -3.06538 -0.00005 0.00096 0.01712 0.01800 -3.04737 D46 0.85308 -0.00033 0.00376 -0.01613 -0.01238 0.84070 D47 -1.41612 -0.00028 -0.00219 -0.03037 -0.03260 -1.44871 D48 2.82656 -0.00018 0.00398 -0.00977 -0.00580 2.82076 D49 -1.19827 0.00055 0.00615 -0.01824 -0.01210 -1.21037 D50 2.81571 0.00059 0.00021 -0.03247 -0.03231 2.78340 D51 0.77521 0.00069 0.00637 -0.01187 -0.00552 0.76969 D52 2.96181 -0.00040 0.01051 -0.01034 0.00015 2.96196 D53 0.69261 -0.00035 0.00456 -0.02458 -0.02007 0.67255 D54 -1.34789 -0.00025 0.01072 -0.00397 0.00673 -1.34117 D55 -2.89398 0.00020 0.01841 -0.02435 -0.00589 -2.89987 D56 -0.75917 -0.00031 0.01955 -0.01478 0.00478 -0.75439 D57 1.36093 0.00048 0.01717 -0.02208 -0.00495 1.35598 D58 1.00114 -0.00025 0.02670 0.10749 0.13412 1.13526 D59 3.09312 0.00001 0.02401 0.10079 0.12475 -3.06531 D60 -1.14164 -0.00022 0.02721 0.11064 0.13787 -1.00377 D61 -3.05034 -0.00034 0.03099 0.12547 0.15650 -2.89384 D62 -0.95835 -0.00008 0.02830 0.11877 0.14713 -0.81123 D63 1.09007 -0.00031 0.03150 0.12863 0.16024 1.25031 D64 -0.98562 -0.00013 0.02693 0.11365 0.14051 -0.84512 D65 1.10636 0.00013 0.02423 0.10695 0.13114 1.23750 D66 -3.12841 -0.00010 0.02744 0.11681 0.14426 -2.98415 D67 2.93487 0.00062 -0.01645 0.03878 0.02225 2.95712 D68 -0.27744 0.00081 -0.02411 0.03288 0.00873 -0.26871 D69 0.11016 -0.00101 -0.00406 -0.06625 -0.07027 0.03989 D70 -3.10215 -0.00082 -0.01172 -0.07214 -0.08379 3.09724 D71 2.63484 -0.00000 0.05702 0.06169 0.11873 2.75357 D72 -1.61702 0.00055 0.05917 0.06890 0.12807 -1.48894 D73 0.49607 0.00001 0.05506 0.05544 0.11051 0.60658 D74 -0.57725 0.00013 0.04934 0.05564 0.10498 -0.47228 D75 1.45407 0.00069 0.05149 0.06285 0.11432 1.56839 D76 -2.71602 0.00014 0.04738 0.04938 0.09676 -2.61927 D77 -2.93920 -0.00046 0.01229 -0.08189 -0.06960 -3.00880 D78 1.27288 -0.00049 0.01206 -0.08348 -0.07142 1.20146 D79 -0.85336 -0.00043 0.01114 -0.08360 -0.07245 -0.92582 D80 3.05883 0.00074 -0.01132 0.02631 0.01499 3.07382 D81 1.01626 0.00014 -0.00845 0.03189 0.02341 1.03967 D82 -1.07857 -0.00003 -0.00835 0.03132 0.02300 -1.05557 Item Value Threshold Converged? Maximum Force 0.005970 0.002500 NO RMS Force 0.000912 0.001667 YES Maximum Displacement 0.964985 0.010000 NO RMS Displacement 0.161404 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553513 0.000000 3 C 1.536369 2.509845 0.000000 4 O 2.434945 2.881074 1.418292 0.000000 5 C 2.560949 1.538076 2.867960 2.433198 0.000000 6 C 2.941918 2.577539 2.374855 1.420467 1.541015 7 N 1.451077 2.474344 2.498773 2.992566 3.164019 8 C 2.550463 3.686283 3.526932 4.179975 4.517741 9 O 3.632387 4.562607 4.582991 4.996656 5.202643 10 O 2.460305 1.430575 3.026072 3.584509 2.378080 11 O 3.037934 2.356750 3.573516 2.970010 1.439475 12 O 2.381314 3.730144 1.386332 2.281378 4.159526 13 C 3.855590 3.357953 3.067638 2.486183 2.587719 14 O 4.849354 4.636175 3.721831 2.905447 3.769967 15 C 3.062558 4.403841 3.833834 4.845101 5.476808 16 C 3.686720 4.858252 2.352091 2.838841 5.063543 17 H 1.094518 2.166947 2.121103 3.339092 3.474877 18 H 2.175253 1.097618 3.451591 3.802202 2.144475 19 H 2.153004 2.734773 1.105574 2.071644 3.171524 20 H 3.488576 2.156110 3.804309 3.366884 1.099233 21 H 3.853403 3.479193 3.271906 2.002746 2.148835 22 H 2.107178 2.597532 3.013708 3.050174 2.858279 23 H 2.670775 1.960326 3.456250 4.278249 3.224837 24 H 3.790513 3.204413 4.025838 3.099382 1.972074 25 H 4.490596 3.627379 3.982880 3.389107 2.701244 26 H 3.616961 3.230668 2.838842 2.789680 2.975050 27 H 5.569058 5.278964 4.447831 3.800567 4.494650 28 H 4.041055 5.258096 4.916280 5.898399 6.376162 29 H 3.455984 4.950152 3.792137 4.758127 5.861856 30 H 2.796052 4.062164 3.596446 4.815123 5.318787 31 H 4.411877 5.727338 3.257843 3.728624 5.984737 32 H 4.024439 5.073751 2.710172 3.406916 5.404098 33 H 4.067456 5.020658 2.596830 2.503047 4.887798 6 7 8 9 10 6 C 0.000000 7 N 3.666452 0.000000 8 C 5.005969 1.369898 0.000000 9 O 5.772150 2.254163 1.230983 0.000000 10 O 3.089827 3.711157 4.806779 5.800209 0.000000 11 O 2.455386 2.941570 4.168698 4.528927 3.574319 12 O 3.569374 2.833382 3.392034 4.416200 4.279114 13 C 1.533849 4.904743 6.213409 7.108073 3.186288 14 O 2.372774 5.771387 7.020030 7.875584 4.556704 15 C 5.806092 2.492585 1.511765 2.380429 5.196717 16 C 4.094309 4.226610 4.761272 5.719424 5.186363 17 H 3.868792 2.080718 2.685821 3.877210 2.591344 18 H 3.483324 2.590320 3.600023 4.292982 2.088632 19 H 2.593826 3.420074 4.417256 5.543356 2.683936 20 H 2.170753 4.170877 5.494009 6.149280 2.491620 21 H 1.101306 4.297574 5.606001 6.204313 4.098382 22 H 3.502778 1.016114 2.002249 2.391907 3.996904 23 H 3.980602 3.878984 4.761228 5.789667 0.969116 24 H 2.499792 3.649782 4.848218 5.111771 4.314808 25 H 2.136312 5.511808 6.859579 7.697637 3.318278 26 H 2.202896 4.881058 6.108215 7.127681 2.696906 27 H 3.219846 6.600338 7.843007 8.747760 4.964590 28 H 6.822300 3.339496 2.117448 2.511037 6.047895 29 H 5.912400 2.952825 2.127914 2.885813 5.718852 30 H 5.665765 2.757852 2.223191 3.275958 4.583166 31 H 5.066132 4.696220 4.957209 5.807343 6.146000 32 H 4.443034 4.840879 5.399901 6.463852 5.096429 33 H 3.677864 4.575633 5.291894 6.155987 5.394913 11 12 13 14 15 11 O 0.000000 12 O 4.612218 0.000000 13 C 3.810381 4.243062 0.000000 14 O 4.760449 4.580700 1.427997 0.000000 15 C 5.425242 3.357345 6.781669 7.544593 0.000000 16 C 5.636078 1.425267 4.421877 4.340870 4.596462 17 H 4.043958 2.635388 4.524915 5.535699 2.669410 18 H 2.431453 4.529591 4.350270 5.647944 4.446615 19 H 4.208980 2.050720 2.690474 3.398594 4.510826 20 H 2.082687 5.151213 2.690870 3.953851 6.430347 21 H 2.566678 4.284029 2.095937 2.438596 6.550054 22 H 2.209713 3.507879 4.906150 5.759115 3.375796 23 H 4.263213 4.532140 4.079702 5.408088 4.942122 24 H 0.969683 5.000397 3.850785 4.574469 6.136486 25 H 3.920405 5.244201 1.100809 2.097332 7.522322 26 H 4.332077 3.989659 1.094388 2.093139 6.454872 27 H 5.587032 5.288259 1.952487 0.968529 8.279100 28 H 6.208497 4.427278 7.828281 8.623133 1.090967 29 H 5.843804 2.941911 6.851307 7.423169 1.096932 30 H 5.533743 3.284803 6.440001 7.285010 1.093970 31 H 6.400637 2.031617 5.489406 5.330468 4.632231 32 H 6.199189 2.087203 4.423355 4.360418 5.051187 33 H 5.432969 2.088621 3.971807 3.614870 5.387971 16 17 18 19 20 16 C 0.000000 17 H 3.898504 0.000000 18 H 5.772381 2.609465 0.000000 19 H 2.564138 2.386344 3.774234 0.000000 20 H 5.969617 4.264227 2.548760 3.878154 0.000000 21 H 4.675517 4.853642 4.233164 3.603207 2.589340 22 H 4.806831 2.943339 2.562882 3.965630 3.835986 23 H 5.503581 2.407535 2.299980 3.090587 3.371822 24 H 5.860128 4.848033 3.386226 4.668913 2.443677 25 H 5.511919 5.155767 4.466828 3.605689 2.346175 26 H 4.162299 4.042379 4.274512 2.107404 3.115942 27 H 4.926654 6.150844 6.295351 3.931599 4.518132 28 H 5.619161 3.590912 5.127420 5.575043 7.293519 29 H 3.975441 3.167035 5.181041 4.494616 6.879468 30 H 4.489420 2.050575 4.178832 4.030397 6.186261 31 H 1.092547 4.540507 6.558607 3.586765 6.943559 32 H 1.101125 4.029038 6.040671 2.455895 6.194451 33 H 1.095133 4.514358 5.983697 2.832698 5.745979 21 22 23 24 25 21 H 0.000000 22 H 3.920346 0.000000 23 H 5.011629 4.319505 0.000000 24 H 2.179763 2.854484 5.087537 0.000000 25 H 2.458690 5.397021 4.245016 3.919487 0.000000 26 H 3.041293 5.091502 3.454002 4.577554 1.769909 27 H 3.328217 6.636905 5.776119 5.424845 2.334152 28 H 7.541645 4.101613 5.697601 6.939348 8.529273 29 H 6.601304 3.811715 5.558353 6.440465 7.704747 30 H 6.541985 3.740584 4.194636 6.315244 7.155441 31 H 5.564910 5.304623 6.388692 6.607817 6.580295 32 H 5.146487 5.503054 5.335932 6.485947 5.490921 33 H 4.051351 4.952452 5.881061 5.482402 5.063797 26 27 28 29 30 26 H 0.000000 27 H 2.337067 0.000000 28 H 7.496303 9.360222 0.000000 29 H 6.540775 8.158431 1.773179 0.000000 30 H 5.958819 7.931135 1.782138 1.758538 0.000000 31 H 5.254809 5.914105 5.552249 3.800995 4.672216 32 H 3.932166 4.758014 6.060910 4.504379 4.714420 33 H 3.945213 4.245314 6.429762 4.811652 5.356981 31 32 33 31 H 0.000000 32 H 1.787565 0.000000 33 H 1.785417 1.792223 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727717 -0.251328 0.672420 2 6 0 -0.158161 -1.503484 0.918852 3 6 0 -0.182205 0.926700 0.291997 4 8 0 -0.953623 0.620304 -0.858042 5 6 0 -1.178318 -1.714948 -0.212626 6 6 0 -1.895206 -0.422481 -0.648891 7 7 0 1.754301 -0.531536 -0.314106 8 6 0 3.094029 -0.247767 -0.279114 9 8 0 3.849180 -0.732508 -1.121784 10 8 0 -0.915085 -1.366749 2.125051 11 8 0 -0.408594 -2.266081 -1.296999 12 8 0 0.604100 2.036016 0.021701 13 6 0 -3.095310 -0.032181 0.222952 14 8 0 -3.817395 0.961256 -0.505643 15 6 0 3.622395 0.747116 0.729088 16 6 0 -0.142693 3.240819 -0.127077 17 1 0 1.209732 0.026148 1.615096 18 1 0 0.482995 -2.393352 0.961504 19 1 0 -0.852532 1.131819 1.146913 20 1 0 -1.922523 -2.451889 0.121126 21 1 0 -2.331748 -0.602060 -1.643908 22 1 0 1.500550 -1.180326 -1.053816 23 1 0 -0.295240 -1.372606 2.869995 24 1 0 -0.942407 -2.217130 -2.105041 25 1 0 -3.699451 -0.940399 0.371054 26 1 0 -2.800927 0.331424 1.212303 27 1 0 -4.613629 1.175422 0.002484 28 1 0 4.684655 0.544094 0.872603 29 1 0 3.518635 1.753683 0.305631 30 1 0 3.122196 0.760860 1.701910 31 1 0 0.557156 4.006888 -0.469145 32 1 0 -0.576917 3.552273 0.835691 33 1 0 -0.942807 3.123317 -0.865539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7403671 0.3877639 0.3167125 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.4862002798 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.232140310 A.U. after 14 cycles Convg = 0.2088D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006164750 RMS 0.001154276 Step number 13 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.86D-01 RLast= 7.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00044 0.00193 0.00513 0.00639 0.01009 Eigenvalues --- 0.01154 0.01288 0.01351 0.01376 0.01469 Eigenvalues --- 0.01573 0.01904 0.02080 0.03033 0.03342 Eigenvalues --- 0.03812 0.04474 0.04776 0.04998 0.05021 Eigenvalues --- 0.05339 0.05559 0.05837 0.06112 0.06134 Eigenvalues --- 0.06352 0.06678 0.07118 0.07196 0.07430 Eigenvalues --- 0.07857 0.08377 0.09124 0.10020 0.10487 Eigenvalues --- 0.10567 0.11237 0.11349 0.13723 0.14431 Eigenvalues --- 0.15705 0.15892 0.15982 0.15999 0.16002 Eigenvalues --- 0.16010 0.16046 0.16092 0.16136 0.16602 Eigenvalues --- 0.17045 0.17706 0.19352 0.20127 0.21547 Eigenvalues --- 0.22171 0.23351 0.25024 0.25347 0.26076 Eigenvalues --- 0.26640 0.27210 0.27380 0.28712 0.31245 Eigenvalues --- 0.33901 0.34236 0.34329 0.34341 0.34437 Eigenvalues --- 0.34562 0.34612 0.34642 0.34655 0.34734 Eigenvalues --- 0.34827 0.34896 0.35495 0.36026 0.37861 Eigenvalues --- 0.38689 0.39778 0.40430 0.41644 0.41876 Eigenvalues --- 0.43608 0.46406 0.51193 0.51232 0.51422 Eigenvalues --- 0.59177 0.64756 0.998201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.852 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.60054 0.39946 Cosine: 0.852 > 0.500 Length: 1.181 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.06967580 RMS(Int)= 0.00194531 Iteration 2 RMS(Cart)= 0.00334517 RMS(Int)= 0.00003252 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00003239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93571 -0.00025 0.00141 -0.00117 0.00023 2.93594 R2 2.90332 0.00121 0.00080 0.00020 0.00101 2.90432 R3 2.74214 -0.00132 -0.00235 0.00107 -0.00128 2.74086 R4 2.06834 0.00050 -0.00154 0.00128 -0.00026 2.06808 R5 2.90654 -0.00097 0.00240 -0.00347 -0.00105 2.90549 R6 2.70340 -0.00153 -0.00092 -0.00024 -0.00115 2.70224 R7 2.07420 0.00011 0.00040 0.00004 0.00044 2.07464 R8 2.68018 0.00202 0.00868 -0.00535 0.00331 2.68349 R9 2.61979 0.00061 -0.00265 0.00176 -0.00089 2.61890 R10 2.08923 -0.00109 -0.00206 0.00042 -0.00164 2.08759 R11 2.68429 0.00211 -0.00036 0.00493 0.00459 2.68888 R12 2.91210 0.00048 0.00214 0.00038 0.00252 2.91462 R13 2.72021 -0.00453 -0.00553 -0.00278 -0.00831 2.71190 R14 2.07725 0.00013 0.00078 0.00018 0.00096 2.07821 R15 2.89856 -0.00007 0.00143 -0.00059 0.00084 2.89940 R16 2.08117 -0.00131 -0.00087 -0.00092 -0.00179 2.07937 R17 2.58873 0.00188 0.00104 0.00074 0.00178 2.59051 R18 1.92018 -0.00079 -0.00211 0.00119 -0.00092 1.91926 R19 2.32622 -0.00616 -0.00240 -0.00129 -0.00369 2.32253 R20 2.85682 0.00399 0.00419 0.00339 0.00758 2.86441 R21 1.83136 0.00026 0.00030 -0.00017 0.00013 1.83149 R22 1.83244 -0.00004 0.00026 -0.00045 -0.00019 1.83225 R23 2.69336 -0.00014 0.00148 -0.00228 -0.00080 2.69257 R24 2.69852 -0.00283 -0.00344 0.00040 -0.00304 2.69549 R25 2.08023 0.00053 0.00070 0.00029 0.00099 2.08121 R26 2.06809 0.00120 0.00100 -0.00004 0.00096 2.06905 R27 1.83026 0.00053 0.00036 -0.00016 0.00021 1.83046 R28 2.06163 0.00024 0.00037 0.00062 0.00099 2.06261 R29 2.07290 -0.00072 -0.00060 -0.00074 -0.00133 2.07157 R30 2.06730 -0.00006 -0.00082 0.00004 -0.00078 2.06653 R31 2.06461 -0.00026 -0.00030 -0.00013 -0.00042 2.06419 R32 2.08082 -0.00023 -0.00047 0.00055 0.00008 2.08091 R33 2.06950 -0.00048 -0.00057 -0.00007 -0.00063 2.06887 A1 1.89607 0.00095 0.00033 -0.00274 -0.00243 1.89365 A2 1.93438 -0.00069 0.00140 0.00512 0.00650 1.94088 A3 1.89531 -0.00074 0.00016 -0.00467 -0.00448 1.89082 A4 1.98092 -0.00097 -0.00412 -0.00615 -0.01024 1.97068 A5 1.85428 0.00036 0.00476 0.00524 0.01001 1.86429 A6 1.89963 0.00113 -0.00227 0.00311 0.00085 1.90048 A7 1.95233 0.00071 0.00055 0.00243 0.00299 1.95532 A8 1.93738 0.00019 0.00178 -0.00064 0.00114 1.93852 A9 1.90342 -0.00052 -0.00256 -0.00022 -0.00276 1.90066 A10 1.85716 -0.00026 0.00161 -0.00444 -0.00281 1.85435 A11 1.88027 -0.00115 -0.00099 -0.00122 -0.00222 1.87806 A12 1.93242 0.00103 -0.00039 0.00410 0.00370 1.93612 A13 1.93613 -0.00131 -0.00681 0.00114 -0.00572 1.93042 A14 1.90277 0.00105 0.00527 -0.00333 0.00197 1.90474 A15 1.88586 0.00020 0.00565 -0.00056 0.00517 1.89103 A16 1.89997 0.00031 -0.00133 -0.00176 -0.00311 1.89687 A17 1.91487 -0.00022 -0.00484 0.00378 -0.00108 1.91379 A18 1.92432 -0.00003 0.00203 0.00072 0.00283 1.92714 A19 1.98203 0.00065 0.00225 0.00473 0.00696 1.98899 A20 1.98396 -0.00067 -0.00443 -0.00185 -0.00630 1.97766 A21 1.82569 -0.00066 0.00330 -0.00136 0.00198 1.82767 A22 1.89427 -0.00022 -0.00270 -0.00269 -0.00541 1.88886 A23 1.93543 0.00055 -0.00173 0.00603 0.00427 1.93971 A24 1.91058 0.00033 0.00203 -0.00279 -0.00077 1.90981 A25 1.91141 0.00067 0.00374 0.00281 0.00654 1.91795 A26 1.92733 0.00057 -0.00176 0.00480 0.00307 1.93040 A27 1.99932 0.00033 -0.00101 -0.00278 -0.00370 1.99562 A28 1.82288 -0.00060 -0.00259 -0.00185 -0.00445 1.81844 A29 2.00037 -0.00179 -0.00580 0.00199 -0.00379 1.99658 A30 1.87908 0.00061 0.00245 0.00043 0.00288 1.88195 A31 1.81821 0.00105 0.01004 -0.00343 0.00659 1.82480 A32 2.25818 0.00046 0.00737 -0.00131 0.00620 2.26438 A33 2.02812 -0.00142 -0.00901 0.00700 -0.00187 2.02625 A34 1.97696 0.00124 -0.00597 0.00842 0.00261 1.97957 A35 2.09542 0.00084 -0.00072 0.00353 0.00273 2.09815 A36 2.08882 -0.00378 0.00404 -0.00947 -0.00551 2.08331 A37 2.09586 0.00299 -0.00294 0.00731 0.00429 2.10016 A38 1.88507 -0.00054 -0.00115 0.00174 0.00059 1.88566 A39 1.89024 0.00047 0.00000 0.00018 0.00018 1.89042 A40 1.98185 0.00070 -0.00100 0.00061 -0.00038 1.98147 A41 1.85735 0.00113 0.00578 -0.00295 0.00282 1.86017 A42 1.87123 0.00128 -0.00040 0.00417 0.00379 1.87502 A43 1.96918 -0.00207 -0.00628 -0.00207 -0.00834 1.96083 A44 1.94454 -0.00043 0.00077 0.00048 0.00125 1.94579 A45 1.94565 0.00028 0.00118 0.00129 0.00244 1.94809 A46 1.87561 -0.00018 -0.00117 -0.00077 -0.00191 1.87370 A47 1.87744 0.00029 -0.00101 0.00282 0.00181 1.87925 A48 1.88133 0.00019 -0.00173 0.00173 -0.00000 1.88133 A49 1.88954 0.00030 0.00097 -0.00070 0.00028 1.88982 A50 2.02808 -0.00251 -0.00022 -0.00433 -0.00454 2.02354 A51 1.88983 0.00054 -0.00283 0.00313 0.00031 1.89014 A52 1.90769 0.00078 -0.00134 0.00113 -0.00021 1.90749 A53 1.86346 0.00087 0.00493 -0.00051 0.00443 1.86790 A54 1.86478 -0.00104 -0.00096 -0.00300 -0.00395 1.86083 A55 1.93313 0.00059 -0.00008 0.00129 0.00121 1.93433 A56 1.94175 -0.00014 -0.00093 0.00058 -0.00035 1.94140 A57 1.90501 0.00016 -0.00009 0.00115 0.00106 1.90607 A58 1.90934 0.00073 0.00186 0.00213 0.00399 1.91333 A59 1.90903 -0.00030 0.00022 -0.00209 -0.00187 1.90716 D1 0.83761 0.00131 0.00811 0.00898 0.01711 0.85472 D2 -1.23389 0.00104 0.00451 0.01341 0.01793 -1.21597 D3 2.91566 -0.00002 0.00557 0.00883 0.01440 2.93006 D4 -1.35013 0.00234 0.01216 0.01522 0.02739 -1.32274 D5 2.86155 0.00208 0.00856 0.01964 0.02821 2.88976 D6 0.72792 0.00101 0.00962 0.01506 0.02468 0.75260 D7 2.84724 0.00184 0.01401 0.01124 0.02526 2.87250 D8 0.77574 0.00157 0.01041 0.01566 0.02608 0.80182 D9 -1.35789 0.00051 0.01146 0.01108 0.02256 -1.33534 D10 -1.01118 0.00088 -0.00124 -0.00324 -0.00448 -1.01565 D11 -3.10321 0.00064 0.00129 0.00036 0.00162 -3.10160 D12 1.08845 -0.00005 -0.00773 0.00173 -0.00598 1.08247 D13 1.14904 0.00002 -0.00205 -0.00294 -0.00497 1.14407 D14 -0.94300 -0.00023 0.00048 0.00067 0.00113 -0.94187 D15 -3.03452 -0.00091 -0.00854 0.00203 -0.00647 -3.04099 D16 -3.04731 0.00109 -0.00412 0.00082 -0.00328 -3.05060 D17 1.14383 0.00085 -0.00159 0.00442 0.00281 1.14665 D18 -0.94769 0.00016 -0.01061 0.00579 -0.00479 -0.95247 D19 -2.32561 -0.00059 0.09097 -0.02839 0.06261 -2.26300 D20 0.58618 0.00112 0.05366 0.05306 0.10664 0.69282 D21 1.81839 -0.00060 0.09249 -0.02421 0.06835 1.88674 D22 -1.55301 0.00111 0.05518 0.05724 0.11238 -1.44063 D23 -0.24239 -0.00122 0.09059 -0.02907 0.06158 -0.18081 D24 2.66939 0.00049 0.05328 0.05237 0.10561 2.77501 D25 -0.77855 -0.00068 -0.00647 -0.00211 -0.00855 -0.78710 D26 1.33513 -0.00082 -0.00893 0.00335 -0.00556 1.32957 D27 -2.90887 -0.00049 -0.00421 0.00466 0.00047 -2.90840 D28 1.33995 -0.00019 -0.00290 -0.00433 -0.00722 1.33273 D29 -2.82956 -0.00034 -0.00535 0.00112 -0.00422 -2.83379 D30 -0.79037 -0.00000 -0.00063 0.00243 0.00181 -0.78857 D31 -2.87024 0.00028 -0.00302 -0.00250 -0.00551 -2.87574 D32 -0.75656 0.00014 -0.00547 0.00295 -0.00251 -0.75907 D33 1.28263 0.00047 -0.00075 0.00426 0.00352 1.28615 D34 -1.16715 0.00037 0.00420 0.00500 0.00919 -1.15796 D35 2.98802 -0.00044 0.00144 0.00522 0.00666 2.99468 D36 0.94954 0.00054 0.00190 0.00707 0.00898 0.95852 D37 1.15019 -0.00206 0.00261 -0.00876 -0.00616 1.14403 D38 -3.03930 -0.00137 0.00411 -0.01330 -0.00918 -3.04848 D39 -0.93212 -0.00135 0.00285 -0.01120 -0.00830 -0.94042 D40 -2.97121 -0.00082 0.00359 -0.01789 -0.01431 -2.98552 D41 1.19772 -0.00005 0.00953 -0.01619 -0.00665 1.19107 D42 -0.90364 0.00004 0.01507 -0.02016 -0.00510 -0.90874 D43 -1.03177 0.00060 -0.00653 0.01464 0.00814 -1.02363 D44 1.25819 -0.00110 -0.01716 0.01946 0.00233 1.26052 D45 -3.04737 -0.00005 -0.00719 0.01290 0.00577 -3.04160 D46 0.84070 -0.00023 0.00495 -0.01130 -0.00636 0.83434 D47 -1.44871 0.00037 0.01302 -0.01363 -0.00059 -1.44930 D48 2.82076 -0.00032 0.00232 -0.01080 -0.00848 2.81228 D49 -1.21037 0.00067 0.00483 -0.01252 -0.00768 -1.21805 D50 2.78340 0.00128 0.01291 -0.01485 -0.00191 2.78149 D51 0.76969 0.00059 0.00220 -0.01203 -0.00980 0.75988 D52 2.96196 -0.00073 -0.00006 -0.01806 -0.01812 2.94384 D53 0.67255 -0.00013 0.00802 -0.02039 -0.01235 0.66020 D54 -1.34117 -0.00082 -0.00269 -0.01757 -0.02024 -1.36141 D55 -2.89987 0.00048 0.00235 -0.01980 -0.01746 -2.91733 D56 -0.75439 -0.00044 -0.00191 -0.01952 -0.02144 -0.77583 D57 1.35598 0.00077 0.00198 -0.01728 -0.01528 1.34070 D58 1.13526 -0.00044 -0.05358 0.00599 -0.04758 1.08769 D59 -3.06531 0.00030 -0.04983 0.00715 -0.04268 -3.10799 D60 -1.00377 -0.00029 -0.05507 0.00769 -0.04740 -1.05117 D61 -2.89384 -0.00101 -0.06251 0.01226 -0.05027 -2.94411 D62 -0.81123 -0.00027 -0.05877 0.01341 -0.04537 -0.85659 D63 1.25031 -0.00086 -0.06401 0.01395 -0.05009 1.20022 D64 -0.84512 -0.00052 -0.05613 0.01161 -0.04449 -0.88961 D65 1.23750 0.00022 -0.05238 0.01276 -0.03959 1.19791 D66 -2.98415 -0.00037 -0.05762 0.01331 -0.04431 -3.02846 D67 2.95712 0.00093 -0.00889 0.04322 0.03441 2.99153 D68 -0.26871 0.00180 -0.00349 0.06227 0.05884 -0.20987 D69 0.03989 -0.00046 0.02807 -0.03618 -0.00817 0.03171 D70 3.09724 0.00041 0.03347 -0.01714 0.01625 3.11350 D71 2.75357 -0.00059 -0.04743 -0.00165 -0.04909 2.70448 D72 -1.48894 0.00031 -0.05116 0.00259 -0.04858 -1.53752 D73 0.60658 -0.00000 -0.04414 -0.00148 -0.04564 0.56094 D74 -0.47228 0.00018 -0.04193 0.01721 -0.02471 -0.49699 D75 1.56839 0.00108 -0.04567 0.02145 -0.02420 1.54419 D76 -2.61927 0.00076 -0.03865 0.01739 -0.02126 -2.64053 D77 -3.00880 -0.00047 0.02780 -0.06195 -0.03415 -3.04295 D78 1.20146 -0.00037 0.02853 -0.06226 -0.03373 1.16773 D79 -0.92582 -0.00030 0.02894 -0.06089 -0.03194 -0.95776 D80 3.07382 0.00153 -0.00599 0.03077 0.02478 3.09861 D81 1.03967 -0.00043 -0.00935 0.02726 0.01792 1.05759 D82 -1.05557 -0.00010 -0.00919 0.02703 0.01783 -1.03773 Item Value Threshold Converged? Maximum Force 0.006165 0.002500 NO RMS Force 0.001154 0.001667 YES Maximum Displacement 0.365227 0.010000 NO RMS Displacement 0.070099 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553634 0.000000 3 C 1.536901 2.508186 0.000000 4 O 2.432014 2.876089 1.420042 0.000000 5 C 2.563173 1.537518 2.877904 2.438859 0.000000 6 C 2.942278 2.572872 2.383758 1.422894 1.542350 7 N 1.450400 2.479416 2.490258 2.974626 3.156321 8 C 2.554419 3.674615 3.549484 4.191086 4.499741 9 O 3.636033 4.564474 4.581387 4.975574 5.179922 10 O 2.460875 1.429965 3.013810 3.567236 2.374650 11 O 3.036502 2.354690 3.584072 2.981646 1.435077 12 O 2.383049 3.729711 1.385860 2.279890 4.166228 13 C 3.857463 3.349844 3.075325 2.485618 2.586061 14 O 4.820424 4.614566 3.686300 2.879702 3.775680 15 C 3.058910 4.353141 3.911426 4.923800 5.456258 16 C 3.688692 4.856424 2.351049 2.831856 5.068017 17 H 1.094379 2.163614 2.129060 3.342953 3.476924 18 H 2.173486 1.097853 3.450837 3.801412 2.142497 19 H 2.156699 2.733778 1.104707 2.071727 3.183730 20 H 3.487845 2.151965 3.809298 3.370573 1.099743 21 H 3.848373 3.475462 3.275146 2.000742 2.151469 22 H 2.105011 2.635130 2.954354 2.957697 2.848073 23 H 2.667743 1.960234 3.435376 4.257182 3.222761 24 H 3.798084 3.204083 4.050460 3.127489 1.968234 25 H 4.520595 3.655424 4.008831 3.393145 2.720257 26 H 3.608767 3.189525 2.854948 2.799834 2.943487 27 H 5.536573 5.255526 4.407162 3.773943 4.501646 28 H 4.031298 5.185305 4.989317 5.965081 6.324510 29 H 3.468404 4.936074 3.901619 4.902348 5.905296 30 H 2.775292 3.972086 3.677385 4.883587 5.263890 31 H 4.409710 5.724134 3.256297 3.734864 5.994727 32 H 4.023887 5.060988 2.695032 3.377511 5.390775 33 H 4.073189 5.027814 2.608190 2.503399 4.901228 6 7 8 9 10 6 C 0.000000 7 N 3.650043 0.000000 8 C 5.002116 1.370840 0.000000 9 O 5.744650 2.255101 1.229030 0.000000 10 O 3.076663 3.718041 4.805519 5.813555 0.000000 11 O 2.456540 2.931454 4.137334 4.492332 3.569763 12 O 3.574357 2.823690 3.433066 4.418448 4.271180 13 C 1.534295 4.892563 6.217274 7.089819 3.165863 14 O 2.374372 5.732622 7.003189 7.831700 4.515867 15 C 5.843483 2.492923 1.515778 2.385288 5.150324 16 C 4.096521 4.212727 4.803543 5.715624 5.176750 17 H 3.876317 2.080640 2.687764 3.887380 2.597969 18 H 3.480175 2.603953 3.575643 4.300755 2.090880 19 H 2.606234 3.416267 4.441021 5.548387 2.670512 20 H 2.171737 4.166012 5.472449 6.129762 2.481831 21 H 1.100357 4.271031 5.590099 6.157412 4.088719 22 H 3.435733 1.015629 2.004373 2.396790 4.029093 23 H 3.966512 3.892152 4.763826 5.818201 0.969185 24 H 2.509475 3.644852 4.828554 5.073942 4.308818 25 H 2.139941 5.522424 6.877400 7.695573 3.347402 26 H 2.197801 4.864617 6.112311 7.113933 2.631903 27 H 3.222441 6.560050 7.823188 8.703698 4.919945 28 H 6.838062 3.333963 2.121328 2.523456 5.984726 29 H 6.019083 2.972908 2.131103 2.881258 5.690816 30 H 5.683315 2.741205 2.223426 3.280139 4.501895 31 H 5.077893 4.684232 5.004035 5.807868 6.130814 32 H 4.421152 4.831793 5.452290 6.477276 5.073924 33 H 3.692185 4.551291 5.315514 6.124932 5.400285 11 12 13 14 15 11 O 0.000000 12 O 4.619679 0.000000 13 C 3.807896 4.251117 0.000000 14 O 4.774325 4.538275 1.426390 0.000000 15 C 5.391756 3.506067 6.826133 7.586017 0.000000 16 C 5.640249 1.424845 4.430770 4.290015 4.770259 17 H 4.036398 2.647343 4.538320 5.512152 2.635175 18 H 2.430143 4.530118 4.341643 5.632660 4.346335 19 H 4.218824 2.051620 2.703702 3.357608 4.578116 20 H 2.083931 5.154558 2.683179 3.967625 6.389945 21 H 2.569121 4.280438 2.100791 2.467436 6.586664 22 H 2.206852 3.430625 4.849830 5.666599 3.378518 23 H 4.261928 4.516266 4.056510 5.356646 4.871945 24 H 0.969584 5.023647 3.854025 4.607910 6.134756 25 H 3.926885 5.265121 1.101331 2.097206 7.567501 26 H 4.304480 4.020043 1.094896 2.093823 6.495364 27 H 5.602107 5.238910 1.952374 0.968639 8.311697 28 H 6.136686 4.581209 7.855126 8.654315 1.091489 29 H 5.887268 3.121806 6.956926 7.529719 1.096226 30 H 5.461521 3.458740 6.469982 7.315946 1.093560 31 H 6.415037 2.028188 5.503925 5.292188 4.824051 32 H 6.187636 2.087719 4.403078 4.267349 5.227828 33 H 5.438868 2.087752 4.003665 3.593894 5.543413 16 17 18 19 20 16 C 0.000000 17 H 3.916581 0.000000 18 H 5.771556 2.594788 0.000000 19 H 2.567399 2.401855 3.772022 0.000000 20 H 5.971109 4.261849 2.543964 3.883780 0.000000 21 H 4.667781 4.854996 4.232047 3.611684 2.600226 22 H 4.711424 2.955737 2.652801 3.922760 3.845132 23 H 5.485736 2.406272 2.306242 3.064092 3.364191 24 H 5.880343 4.850774 3.383585 4.691015 2.439477 25 H 5.525565 5.200514 4.493130 3.642231 2.363191 26 H 4.211196 4.048254 4.227833 2.134017 3.064105 27 H 4.867801 6.122314 6.278006 3.882794 4.534274 28 H 5.811022 3.564965 4.994992 5.642259 7.216633 29 H 4.190597 3.113634 5.121063 4.580795 6.903870 30 H 4.697299 2.004384 4.025495 4.106590 6.105054 31 H 1.092323 4.545061 6.556366 3.582300 6.950188 32 H 1.101169 4.054308 6.031102 2.440133 6.174491 33 H 1.094799 4.537204 5.989507 2.859346 5.760886 21 22 23 24 25 21 H 0.000000 22 H 3.832865 0.000000 23 H 5.000995 4.372515 0.000000 24 H 2.191499 2.827826 5.084862 0.000000 25 H 2.450642 5.373307 4.273316 3.914398 0.000000 26 H 3.043533 5.037007 3.388320 4.561471 1.769496 27 H 3.358436 6.549433 5.717626 5.458976 2.341784 28 H 7.553564 4.100483 5.616641 6.897874 8.551004 29 H 6.720400 3.832117 5.485607 6.528351 7.809955 30 H 6.557584 3.725897 4.083177 6.276048 7.182674 31 H 5.571413 5.213580 6.361425 6.643337 6.598121 32 H 5.114867 5.419209 5.308498 6.486129 5.480418 33 H 4.051181 4.833934 5.878531 5.503508 5.090167 26 27 28 29 30 26 H 0.000000 27 H 2.333176 0.000000 28 H 7.522420 9.384222 0.000000 29 H 6.633547 8.250145 1.773225 0.000000 30 H 5.988001 7.954136 1.782097 1.760532 0.000000 31 H 5.302744 5.863881 5.775154 4.035838 4.897499 32 H 3.957813 4.652539 6.263395 4.702144 4.934894 33 H 4.024995 4.222348 6.595558 5.024947 5.539737 31 32 33 31 H 0.000000 32 H 1.788093 0.000000 33 H 1.787479 1.790799 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731556 -0.218863 0.667558 2 6 0 -0.129040 -1.488058 0.917156 3 6 0 -0.206157 0.940854 0.296320 4 8 0 -0.972631 0.615188 -0.853888 5 6 0 -1.137540 -1.733312 -0.217189 6 6 0 -1.885859 -0.457694 -0.654978 7 7 0 1.750152 -0.464595 -0.335307 8 6 0 3.097405 -0.214513 -0.295664 9 8 0 3.831347 -0.636823 -1.186448 10 8 0 -0.898380 -1.359959 2.115700 11 8 0 -0.352987 -2.268074 -1.293271 12 8 0 0.552097 2.067513 0.020101 13 6 0 -3.097723 -0.103238 0.216692 14 8 0 -3.810877 0.920505 -0.474648 15 6 0 3.660201 0.652195 0.813237 16 6 0 -0.224932 3.251241 -0.138640 17 1 0 1.219199 0.056812 1.607703 18 1 0 0.533023 -2.362361 0.967634 19 1 0 -0.880383 1.130047 1.150723 20 1 0 -1.864290 -2.484355 0.125163 21 1 0 -2.308260 -0.641136 -1.654334 22 1 0 1.468157 -1.032544 -1.128664 23 1 0 -0.284619 -1.338429 2.865469 24 1 0 -0.891056 -2.252300 -2.099699 25 1 0 -3.704985 -1.015714 0.324175 26 1 0 -2.807564 0.216377 1.222898 27 1 0 -4.602045 1.129191 0.043779 28 1 0 4.708148 0.379533 0.950388 29 1 0 3.616468 1.698123 0.487917 30 1 0 3.142951 0.594170 1.774984 31 1 0 0.465204 4.038483 -0.450297 32 1 0 -0.697775 3.539794 0.813058 33 1 0 -0.999246 3.118001 -0.901050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7399659 0.3871022 0.3176115 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.4773926001 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.232913123 A.U. after 12 cycles Convg = 0.8181D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004403059 RMS 0.000802242 Step number 14 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 3.06D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00063 0.00186 0.00435 0.00535 0.00875 Eigenvalues --- 0.01154 0.01288 0.01336 0.01355 0.01403 Eigenvalues --- 0.01514 0.01688 0.02246 0.02845 0.03127 Eigenvalues --- 0.03709 0.04508 0.04639 0.04980 0.05033 Eigenvalues --- 0.05331 0.05489 0.05693 0.05927 0.06132 Eigenvalues --- 0.06352 0.06581 0.07154 0.07188 0.07357 Eigenvalues --- 0.07429 0.08012 0.09216 0.10020 0.10494 Eigenvalues --- 0.10557 0.10831 0.11344 0.13407 0.14797 Eigenvalues --- 0.15488 0.15944 0.15970 0.15989 0.16002 Eigenvalues --- 0.16007 0.16022 0.16051 0.16122 0.16431 Eigenvalues --- 0.16883 0.17476 0.19320 0.19975 0.21351 Eigenvalues --- 0.22081 0.23394 0.25108 0.25292 0.26012 Eigenvalues --- 0.26341 0.27246 0.27515 0.28284 0.30257 Eigenvalues --- 0.33954 0.34247 0.34316 0.34330 0.34469 Eigenvalues --- 0.34587 0.34605 0.34642 0.34665 0.34723 Eigenvalues --- 0.34830 0.34997 0.35217 0.35556 0.38001 Eigenvalues --- 0.39062 0.39790 0.40401 0.41160 0.41978 Eigenvalues --- 0.42913 0.47007 0.51170 0.51268 0.51525 Eigenvalues --- 0.59474 0.64830 0.976811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.98601 -0.79740 -0.18861 Cosine: 0.971 > 0.840 Length: 1.027 GDIIS step was calculated using 3 of the last 14 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.14820597 RMS(Int)= 0.02480826 Iteration 2 RMS(Cart)= 0.07014616 RMS(Int)= 0.00213691 Iteration 3 RMS(Cart)= 0.00351457 RMS(Int)= 0.00062202 Iteration 4 RMS(Cart)= 0.00001219 RMS(Int)= 0.00062197 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062197 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93594 -0.00029 -0.00015 -0.00248 -0.00272 2.93322 R2 2.90432 0.00074 0.00021 0.00448 0.00476 2.90908 R3 2.74086 -0.00166 -0.00005 -0.00099 -0.00104 2.73982 R4 2.06808 -0.00011 0.00016 -0.00133 -0.00117 2.06691 R5 2.90549 0.00011 -0.00075 -0.00782 -0.00855 2.89694 R6 2.70224 -0.00104 -0.00024 -0.00496 -0.00520 2.69704 R7 2.07464 0.00004 0.00009 0.00087 0.00095 2.07559 R8 2.68349 0.00179 -0.00029 0.00298 0.00265 2.68614 R9 2.61890 0.00052 0.00013 0.00147 0.00160 2.62049 R10 2.08759 -0.00059 -0.00022 -0.00179 -0.00201 2.08558 R11 2.68888 0.00057 0.00161 0.01199 0.01371 2.70259 R12 2.91462 0.00003 0.00051 0.00239 0.00285 2.91747 R13 2.71190 -0.00258 -0.00192 -0.01400 -0.01591 2.69599 R14 2.07821 0.00001 0.00020 0.00115 0.00135 2.07956 R15 2.89940 -0.00060 0.00005 0.00137 0.00142 2.90082 R16 2.07937 -0.00073 -0.00047 -0.00341 -0.00387 2.07550 R17 2.59051 0.00099 0.00043 0.00817 0.00861 2.59912 R18 1.91926 -0.00045 0.00003 0.00077 0.00080 1.92006 R19 2.32253 -0.00440 -0.00086 -0.00862 -0.00948 2.31305 R20 2.86441 0.00258 0.00189 0.01651 0.01840 2.88281 R21 1.83149 0.00026 -0.00000 -0.00015 -0.00015 1.83134 R22 1.83225 0.00021 -0.00011 -0.00082 -0.00092 1.83133 R23 2.69257 0.00023 -0.00051 -0.00424 -0.00475 2.68781 R24 2.69549 -0.00239 -0.00047 -0.00487 -0.00534 2.69015 R25 2.08121 0.00035 0.00022 0.00163 0.00185 2.08306 R26 2.06905 0.00098 0.00016 0.00132 0.00148 2.07053 R27 1.83046 0.00035 0.00001 0.00046 0.00047 1.83093 R28 2.06261 -0.00008 0.00027 0.00009 0.00037 2.06298 R29 2.07157 -0.00006 -0.00036 -0.00204 -0.00239 2.06918 R30 2.06653 -0.00007 -0.00013 -0.00092 -0.00105 2.06548 R31 2.06419 -0.00013 -0.00010 -0.00110 -0.00120 2.06299 R32 2.08091 -0.00018 0.00010 0.00099 0.00110 2.08200 R33 2.06887 -0.00031 -0.00012 -0.00171 -0.00183 2.06704 A1 1.89365 0.00098 -0.00087 -0.00337 -0.00443 1.88921 A2 1.94088 -0.00120 0.00197 0.00381 0.00569 1.94657 A3 1.89082 -0.00016 -0.00154 -0.02184 -0.02318 1.86764 A4 1.97068 -0.00024 -0.00280 -0.00736 -0.01000 1.96068 A5 1.86429 -0.00016 0.00262 0.02802 0.03065 1.89493 A6 1.90048 0.00082 0.00066 0.00082 0.00140 1.90187 A7 1.95532 0.00013 0.00092 0.00425 0.00479 1.96010 A8 1.93852 0.00013 0.00010 0.00377 0.00389 1.94241 A9 1.90066 -0.00029 -0.00052 -0.00822 -0.00858 1.89208 A10 1.85435 -0.00005 -0.00121 -0.01124 -0.01223 1.84212 A11 1.87806 -0.00052 -0.00059 -0.00188 -0.00239 1.87566 A12 1.93612 0.00060 0.00132 0.01360 0.01484 1.95097 A13 1.93042 -0.00111 -0.00083 -0.00670 -0.00775 1.92267 A14 1.90474 0.00027 -0.00019 -0.00526 -0.00552 1.89921 A15 1.89103 0.00042 0.00083 0.00975 0.01066 1.90169 A16 1.89687 0.00070 -0.00084 -0.00522 -0.00594 1.89092 A17 1.91379 -0.00015 0.00042 0.00085 0.00124 1.91503 A18 1.92714 -0.00015 0.00063 0.00659 0.00719 1.93433 A19 1.98899 0.00066 0.00199 0.01915 0.02067 2.00967 A20 1.97766 -0.00046 -0.00141 -0.01754 -0.01924 1.95842 A21 1.82767 0.00021 0.00014 -0.00430 -0.00389 1.82379 A22 1.88886 -0.00030 -0.00140 -0.00594 -0.00739 1.88147 A23 1.93971 -0.00023 0.00173 0.01635 0.01798 1.95769 A24 1.90981 0.00037 -0.00059 -0.00014 -0.00092 1.90889 A25 1.91795 0.00043 0.00161 0.01171 0.01318 1.93113 A26 1.93040 0.00048 0.00133 0.00732 0.00846 1.93886 A27 1.99562 0.00018 -0.00109 -0.00604 -0.00702 1.98860 A28 1.81844 -0.00045 -0.00109 -0.00749 -0.00859 1.80985 A29 1.99658 -0.00144 -0.00034 -0.00430 -0.00465 1.99193 A30 1.88195 0.00037 0.00058 0.00823 0.00890 1.89086 A31 1.82480 0.00100 0.00060 0.00263 0.00319 1.82799 A32 2.26438 0.00093 0.00091 0.00616 0.00244 2.26682 A33 2.02625 -0.00164 0.00083 0.00124 -0.00257 2.02368 A34 1.97957 0.00091 0.00185 0.01589 0.01311 1.99268 A35 2.09815 0.00033 0.00104 0.00348 0.00432 2.10247 A36 2.08331 -0.00181 -0.00252 -0.02627 -0.02899 2.05433 A37 2.10016 0.00147 0.00193 0.02423 0.02596 2.12612 A38 1.88566 -0.00043 0.00039 0.00309 0.00348 1.88914 A39 1.89042 0.00044 0.00006 0.00507 0.00513 1.89555 A40 1.98147 0.00092 0.00003 -0.00042 -0.00039 1.98108 A41 1.86017 0.00090 0.00002 -0.00250 -0.00256 1.85762 A42 1.87502 0.00063 0.00135 0.01529 0.01665 1.89167 A43 1.96083 -0.00143 -0.00181 -0.01904 -0.02084 1.94000 A44 1.94579 -0.00029 0.00030 0.00456 0.00479 1.95058 A45 1.94809 0.00024 0.00064 0.00511 0.00565 1.95373 A46 1.87370 -0.00006 -0.00046 -0.00299 -0.00337 1.87033 A47 1.87925 -0.00007 0.00078 0.00699 0.00776 1.88702 A48 1.88133 0.00003 0.00028 0.00207 0.00232 1.88365 A49 1.88982 0.00053 -0.00006 0.00084 0.00068 1.89049 A50 2.02354 -0.00175 -0.00150 -0.01946 -0.02105 2.00249 A51 1.89014 0.00020 0.00056 0.01802 0.01853 1.90867 A52 1.90749 0.00049 0.00015 0.00740 0.00752 1.91501 A53 1.86790 0.00061 0.00070 -0.00638 -0.00582 1.86208 A54 1.86083 -0.00047 -0.00118 -0.01110 -0.01228 1.84855 A55 1.93433 0.00041 0.00042 0.00396 0.00439 1.93872 A56 1.94140 0.00002 0.00003 -0.00142 -0.00139 1.94001 A57 1.90607 -0.00003 0.00037 0.00318 0.00356 1.90963 A58 1.91333 0.00034 0.00105 0.00941 0.01046 1.92379 A59 1.90716 -0.00027 -0.00067 -0.00385 -0.00452 1.90264 D1 0.85472 0.00084 0.00448 0.04296 0.04753 0.90225 D2 -1.21597 0.00073 0.00534 0.05184 0.05724 -1.15873 D3 2.93006 0.00008 0.00397 0.03789 0.04190 2.97196 D4 -1.32274 0.00127 0.00730 0.05210 0.05949 -1.26326 D5 2.88976 0.00116 0.00816 0.06097 0.06919 2.95895 D6 0.75260 0.00051 0.00680 0.04702 0.05385 0.80645 D7 2.87250 0.00108 0.00628 0.06266 0.06901 2.94151 D8 0.80182 0.00097 0.00714 0.07154 0.07871 0.88053 D9 -1.33534 0.00032 0.00578 0.05758 0.06337 -1.27197 D10 -1.01565 0.00079 -0.00132 0.00313 0.00204 -1.01362 D11 -3.10160 0.00044 0.00034 0.01696 0.01737 -3.08423 D12 1.08247 0.00020 -0.00077 0.00626 0.00554 1.08801 D13 1.14407 -0.00020 -0.00135 0.00052 -0.00066 1.14341 D14 -0.94187 -0.00056 0.00030 0.01435 0.01467 -0.92720 D15 -3.04099 -0.00079 -0.00081 0.00365 0.00285 -3.03815 D16 -3.05060 0.00057 -0.00044 0.01565 0.01542 -3.03518 D17 1.14665 0.00022 0.00121 0.02948 0.03075 1.17739 D18 -0.95247 -0.00002 0.00010 0.01878 0.01892 -0.93356 D19 -2.26300 -0.00101 0.00645 -0.36750 -0.36090 -2.62390 D20 0.69282 0.00049 0.02741 -0.20079 -0.17377 0.51905 D21 1.88674 -0.00121 0.00815 -0.36060 -0.35210 1.53464 D22 -1.44063 0.00028 0.02911 -0.19390 -0.16497 -1.60560 D23 -0.18081 -0.00142 0.00616 -0.39160 -0.38514 -0.56595 D24 2.77501 0.00008 0.02713 -0.22490 -0.19801 2.57700 D25 -0.78710 -0.00038 -0.00185 -0.03749 -0.03919 -0.82629 D26 1.32957 -0.00079 -0.00043 -0.03024 -0.03059 1.29898 D27 -2.90840 -0.00033 0.00084 -0.02169 -0.02081 -2.92921 D28 1.33273 -0.00017 -0.00198 -0.03769 -0.03959 1.29314 D29 -2.83379 -0.00059 -0.00056 -0.03044 -0.03099 -2.86478 D30 -0.78857 -0.00012 0.00071 -0.02189 -0.02122 -0.80979 D31 -2.87574 0.00023 -0.00138 -0.02868 -0.02990 -2.90564 D32 -0.75907 -0.00018 0.00004 -0.02142 -0.02130 -0.78037 D33 1.28615 0.00029 0.00131 -0.01288 -0.01153 1.27462 D34 -1.15796 0.00013 0.00243 -0.00624 -0.00402 -1.16198 D35 2.99468 -0.00007 0.00202 -0.00648 -0.00433 2.99035 D36 0.95852 0.00027 0.00273 -0.00484 -0.00202 0.95650 D37 1.14403 -0.00156 -0.00251 -0.03411 -0.03654 1.10749 D38 -3.04848 -0.00146 -0.00378 -0.04788 -0.05153 -3.10001 D39 -0.94042 -0.00129 -0.00327 -0.04253 -0.04566 -0.98608 D40 -2.98552 -0.00060 -0.00543 -0.03001 -0.03549 -3.02102 D41 1.19107 0.00017 -0.00380 -0.01556 -0.01934 1.17173 D42 -0.90874 -0.00001 -0.00417 -0.01734 -0.02148 -0.93022 D43 -1.02363 0.00022 0.00382 0.02352 0.02753 -0.99610 D44 1.26052 -0.00121 0.00357 0.01884 0.02251 1.28303 D45 -3.04160 -0.00019 0.00312 0.01461 0.01792 -3.02368 D46 0.83434 0.00003 -0.00295 -0.00034 -0.00337 0.83098 D47 -1.44930 0.00060 -0.00231 0.00525 0.00289 -1.44641 D48 2.81228 -0.00005 -0.00325 -0.00096 -0.00424 2.80804 D49 -1.21805 0.00022 -0.00338 0.00548 0.00217 -1.21588 D50 2.78149 0.00080 -0.00274 0.01107 0.00843 2.78992 D51 0.75988 0.00015 -0.00368 0.00487 0.00130 0.76118 D52 2.94384 -0.00041 -0.00613 -0.01976 -0.02589 2.91795 D53 0.66020 0.00017 -0.00548 -0.01417 -0.01964 0.64056 D54 -1.36141 -0.00049 -0.00642 -0.02037 -0.02677 -1.38818 D55 -2.91733 0.00030 -0.00629 0.08619 0.08000 -2.83733 D56 -0.77583 -0.00026 -0.00695 0.07143 0.06425 -0.71158 D57 1.34070 0.00034 -0.00549 0.08988 0.08451 1.42521 D58 1.08769 -0.00016 -0.00742 -0.07631 -0.08368 1.00401 D59 -3.10799 0.00030 -0.00637 -0.06435 -0.07063 3.10457 D60 -1.05117 -0.00019 -0.00712 -0.06926 -0.07639 -1.12756 D61 -2.94411 -0.00066 -0.00689 -0.07551 -0.08245 -3.02655 D62 -0.85659 -0.00019 -0.00583 -0.06355 -0.06940 -0.92600 D63 1.20022 -0.00068 -0.00658 -0.06846 -0.07516 1.12507 D64 -0.88961 -0.00032 -0.00597 -0.06606 -0.07200 -0.96161 D65 1.19791 0.00014 -0.00491 -0.05409 -0.05895 1.13895 D66 -3.02846 -0.00035 -0.00566 -0.05901 -0.06471 -3.09317 D67 2.99153 0.00110 0.01310 0.08111 0.09474 3.08628 D68 -0.20987 0.00102 0.02049 0.10936 0.13012 -0.07974 D69 0.03171 -0.00014 -0.00732 -0.08077 -0.08837 -0.05665 D70 3.11350 -0.00022 0.00008 -0.05252 -0.05298 3.06051 D71 2.70448 0.00009 -0.00893 0.20902 0.19999 2.90447 D72 -1.53752 0.00062 -0.00816 0.23180 0.22352 -1.31400 D73 0.56094 0.00064 -0.00830 0.21122 0.20287 0.76382 D74 -0.49699 -0.00003 -0.00157 0.23658 0.23509 -0.26190 D75 1.54419 0.00051 -0.00079 0.25936 0.25862 1.80281 D76 -2.64053 0.00053 -0.00093 0.23877 0.23797 -2.40255 D77 -3.04295 -0.00036 -0.01608 -0.06951 -0.08559 -3.12854 D78 1.16773 -0.00027 -0.01605 -0.06888 -0.08492 1.08281 D79 -0.95776 -0.00022 -0.01551 -0.06574 -0.08125 -1.03901 D80 3.09861 0.00097 0.00936 0.03939 0.04878 -3.13580 D81 1.05759 -0.00017 0.00758 0.02009 0.02768 1.08527 D82 -1.03773 -0.00006 0.00753 0.01728 0.02478 -1.01295 Item Value Threshold Converged? Maximum Force 0.004403 0.002500 NO RMS Force 0.000802 0.001667 YES Maximum Displacement 1.363851 0.010000 NO RMS Displacement 0.210971 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552193 0.000000 3 C 1.539421 2.505042 0.000000 4 O 2.428715 2.863539 1.421444 0.000000 5 C 2.562350 1.532993 2.902032 2.453098 0.000000 6 C 2.940108 2.553967 2.406953 1.430147 1.543857 7 N 1.449851 2.482572 2.483653 2.958700 3.127396 8 C 2.559478 3.776941 3.397161 4.007905 4.499878 9 O 3.640601 4.664690 4.454424 4.815392 5.184860 10 O 2.460711 1.427212 2.977118 3.504462 2.357909 11 O 3.008572 2.340995 3.592593 3.007290 1.426656 12 O 2.381147 3.724724 1.386706 2.276845 4.175915 13 C 3.865187 3.324244 3.107891 2.486610 2.584077 14 O 4.768558 4.558152 3.635535 2.827899 3.777691 15 C 3.025184 4.460129 3.607426 4.594454 5.431894 16 C 3.688246 4.853215 2.349337 2.814324 5.081829 17 H 1.093761 2.144482 2.153753 3.355605 3.469161 18 H 2.166200 1.098357 3.449097 3.804418 2.137119 19 H 2.166055 2.741718 1.103642 2.073010 3.232799 20 H 3.485131 2.143011 3.830460 3.381264 1.100456 21 H 3.837138 3.463035 3.284009 1.998860 2.157950 22 H 2.103234 2.588505 3.016762 3.036703 2.796176 23 H 2.672771 1.960082 3.392002 4.198136 3.209620 24 H 3.738865 3.184346 4.021868 3.112158 1.963870 25 H 4.575456 3.694921 4.071300 3.406161 2.761714 26 H 3.601444 3.107521 2.902562 2.812629 2.889562 27 H 5.481106 5.198756 4.348776 3.720089 4.510507 28 H 4.067876 5.440502 4.689557 5.623347 6.414998 29 H 3.207918 4.750885 3.289440 4.248253 5.568120 30 H 2.834861 4.164469 3.554335 4.755985 5.365224 31 H 4.394252 5.710766 3.250168 3.748306 6.013610 32 H 4.020465 5.038379 2.659527 3.300796 5.370803 33 H 4.084282 5.049147 2.638158 2.509059 4.941603 6 7 8 9 10 6 C 0.000000 7 N 3.619764 0.000000 8 C 4.891091 1.375394 0.000000 9 O 5.642621 2.257633 1.224012 0.000000 10 O 3.016856 3.726627 4.921633 5.927254 0.000000 11 O 2.465955 2.870604 4.111403 4.477967 3.552030 12 O 3.590607 2.801603 3.156989 4.174607 4.250248 13 C 1.535049 4.875613 6.130328 7.007272 3.086067 14 O 2.370513 5.668048 6.794433 7.637589 4.392421 15 C 5.641569 2.483914 1.525516 2.407136 5.285539 16 C 4.115516 4.180819 4.486772 5.408000 5.155647 17 H 3.886578 2.080706 2.749952 3.925076 2.608633 18 H 3.469407 2.621057 3.782161 4.508001 2.099218 19 H 2.652965 3.416169 4.330573 5.452961 2.639530 20 H 2.172909 4.139620 5.509497 6.172261 2.464215 21 H 1.098308 4.224086 5.433813 6.006823 4.038701 22 H 3.445073 1.016052 2.017065 2.416044 3.986367 23 H 3.912120 3.926715 4.950871 6.000058 0.969105 24 H 2.504727 3.530341 4.690838 4.939838 4.289926 25 H 2.153794 5.540431 6.863874 7.679371 3.357648 26 H 2.184217 4.841731 6.049712 7.052331 2.477059 27 H 3.223224 6.494515 7.621052 8.515882 4.793111 28 H 6.680988 3.357871 2.131688 2.521482 6.292082 29 H 5.472316 2.866324 2.139175 2.997418 5.489397 30 H 5.667907 2.756549 2.217469 3.240496 4.755183 31 H 5.115400 4.651265 4.641318 5.454872 6.092794 32 H 4.384544 4.810448 5.210862 6.239857 5.030514 33 H 3.747453 4.499801 4.955201 5.756762 5.413023 11 12 13 14 15 11 O 0.000000 12 O 4.603318 0.000000 13 C 3.811263 4.295952 0.000000 14 O 4.798203 4.495948 1.423564 0.000000 15 C 5.352660 2.985637 6.642885 7.213872 0.000000 16 C 5.626135 1.422330 4.494268 4.256072 4.178912 17 H 3.988381 2.684579 4.567940 5.477426 2.722749 18 H 2.424067 4.523104 4.314316 5.587897 4.599241 19 H 4.246079 2.056542 2.767823 3.313015 4.321536 20 H 2.086493 5.166492 2.672347 3.984406 6.420936 21 H 2.594545 4.273873 2.102465 2.499718 6.330349 22 H 2.118202 3.499636 4.857272 5.675400 3.381207 23 H 4.250508 4.493765 3.974109 5.217227 5.115588 24 H 0.969096 4.956459 3.862789 4.646227 5.968438 25 H 3.959079 5.327000 1.102309 2.098830 7.490122 26 H 4.256780 4.107619 1.095680 2.095866 6.356324 27 H 5.631710 5.188626 1.955282 0.968888 7.942134 28 H 6.202782 3.979135 7.724165 8.278171 1.091684 29 H 5.600759 2.305827 6.392104 6.761099 1.094960 30 H 5.507110 3.156699 6.491204 7.173312 1.093005 31 H 6.413136 2.016509 5.577292 5.286697 4.123206 32 H 6.145868 2.089055 4.402609 4.138838 4.750666 33 H 5.438405 2.083844 4.128261 3.640720 4.932129 16 17 18 19 20 16 C 0.000000 17 H 3.965639 0.000000 18 H 5.766070 2.542055 0.000000 19 H 2.581262 2.433657 3.772695 0.000000 20 H 5.992088 4.248868 2.527990 3.932483 0.000000 21 H 4.657715 4.854680 4.233215 3.645584 2.618003 22 H 4.777645 2.926382 2.583367 3.971194 3.778155 23 H 5.459992 2.414590 2.318790 3.006474 3.343418 24 H 5.814441 4.782279 3.381238 4.696331 2.477989 25 H 5.592265 5.277831 4.527943 3.744593 2.404676 26 H 4.348401 4.068624 4.131549 2.225337 2.980212 27 H 4.827029 6.081857 6.230407 3.825584 4.561616 28 H 5.062420 3.721410 5.450775 5.403951 7.397809 29 H 3.283327 3.031655 5.116056 3.987506 6.599680 30 H 4.358434 2.158870 4.292526 4.031024 6.256982 31 H 1.091690 4.559744 6.538901 3.571675 6.973899 32 H 1.101748 4.121629 6.010940 2.409726 6.158170 33 H 1.093829 4.596310 6.005009 2.933984 5.817778 21 22 23 24 25 21 H 0.000000 22 H 3.839819 0.000000 23 H 4.955494 4.343798 0.000000 24 H 2.206523 2.713193 5.070406 0.000000 25 H 2.442741 5.388574 4.277525 3.952471 0.000000 26 H 3.037096 5.019605 3.233264 4.526588 1.768717 27 H 3.396207 6.552709 5.564892 5.511499 2.359667 28 H 7.320317 4.138936 6.059940 6.804471 8.561390 29 H 6.123583 3.749134 5.417469 6.102024 7.336464 30 H 6.498033 3.738612 4.418135 6.231756 7.305801 31 H 5.592778 5.297445 6.311074 6.594187 6.673010 32 H 5.047542 5.467383 5.266310 6.394283 5.493063 33 H 4.065980 4.889167 5.885612 5.448026 5.200530 26 27 28 29 30 26 H 0.000000 27 H 2.333479 0.000000 28 H 7.446931 9.015767 0.000000 29 H 6.131700 7.471054 1.784148 0.000000 30 H 6.040082 7.815867 1.786547 1.755278 0.000000 31 H 5.433754 5.844148 4.829963 3.081629 4.437099 32 H 4.049281 4.513133 5.658768 3.915481 4.692123 33 H 4.232426 4.272157 5.821769 4.080313 5.213387 31 32 33 31 H 0.000000 32 H 1.790309 0.000000 33 H 1.792729 1.787609 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676550 -0.380754 0.764508 2 6 0 -0.348497 -1.529983 0.959069 3 6 0 -0.094043 0.888982 0.359822 4 8 0 -0.837524 0.652996 -0.828475 5 6 0 -1.280534 -1.688811 -0.247641 6 6 0 -1.862495 -0.338158 -0.717270 7 7 0 1.698020 -0.736635 -0.200902 8 6 0 3.009615 -0.331612 -0.286834 9 8 0 3.745253 -0.789937 -1.151113 10 8 0 -1.204464 -1.277908 2.072942 11 8 0 -0.468600 -2.301989 -1.247702 12 8 0 0.816718 1.904469 0.110314 13 6 0 -3.092984 0.124521 0.075321 14 8 0 -3.582356 1.287729 -0.583466 15 6 0 3.492956 0.721988 0.704885 16 6 0 0.207478 3.168645 -0.121434 17 1 0 1.149873 -0.206516 1.735034 18 1 0 0.204366 -2.471960 1.074867 19 1 0 -0.779249 1.168780 1.178498 20 1 0 -2.102923 -2.357511 0.048199 21 1 0 -2.222536 -0.456729 -1.748091 22 1 0 1.413385 -1.382772 -0.931554 23 1 0 -0.668735 -1.307443 2.879966 24 1 0 -0.896300 -2.182854 -2.109111 25 1 0 -3.835517 -0.690165 0.071465 26 1 0 -2.837166 0.323852 1.121905 27 1 0 -4.359017 1.604418 -0.098441 28 1 0 4.583548 0.747396 0.663202 29 1 0 3.095159 1.694053 0.395394 30 1 0 3.166851 0.563237 1.735959 31 1 0 1.026098 3.864421 -0.315190 32 1 0 -0.357064 3.504574 0.763039 33 1 0 -0.467400 3.129890 -0.981377 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7397645 0.4039047 0.3269950 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1301.2948897217 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.232978740 A.U. after 13 cycles Convg = 0.7555D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007579645 RMS 0.001989313 Step number 15 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.15D-02 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00183 0.00389 0.00508 0.00593 0.00864 Eigenvalues --- 0.01155 0.01282 0.01326 0.01355 0.01391 Eigenvalues --- 0.01604 0.01699 0.02384 0.02810 0.03316 Eigenvalues --- 0.03736 0.04549 0.04705 0.05024 0.05065 Eigenvalues --- 0.05432 0.05518 0.05700 0.05897 0.06217 Eigenvalues --- 0.06416 0.06541 0.07152 0.07311 0.07369 Eigenvalues --- 0.07507 0.08005 0.09221 0.10023 0.10483 Eigenvalues --- 0.10582 0.11047 0.11488 0.13420 0.14824 Eigenvalues --- 0.15497 0.15945 0.15983 0.16001 0.16005 Eigenvalues --- 0.16025 0.16048 0.16091 0.16139 0.16421 Eigenvalues --- 0.16830 0.17531 0.19655 0.20268 0.21392 Eigenvalues --- 0.22021 0.23405 0.25118 0.25317 0.26022 Eigenvalues --- 0.26292 0.27259 0.27510 0.28508 0.32359 Eigenvalues --- 0.33921 0.34252 0.34328 0.34334 0.34467 Eigenvalues --- 0.34593 0.34605 0.34646 0.34680 0.34773 Eigenvalues --- 0.34830 0.34974 0.35224 0.35561 0.38229 Eigenvalues --- 0.39594 0.39827 0.40927 0.41162 0.42037 Eigenvalues --- 0.43230 0.46994 0.51172 0.51269 0.51558 Eigenvalues --- 0.59510 0.64912 0.975541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.545 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.13154714 RMS(Int)= 0.00523847 Iteration 2 RMS(Cart)= 0.00984183 RMS(Int)= 0.00003712 Iteration 3 RMS(Cart)= 0.00004020 RMS(Int)= 0.00002935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002935 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93322 -0.00044 0.00000 -0.00009 -0.00011 2.93311 R2 2.90908 0.00547 0.00000 0.00751 0.00748 2.91656 R3 2.73982 0.00114 0.00000 -0.00010 -0.00010 2.73972 R4 2.06691 0.00236 0.00000 0.00355 0.00355 2.07046 R5 2.89694 0.00340 0.00000 0.00613 0.00612 2.90306 R6 2.69704 -0.00042 0.00000 -0.00020 -0.00020 2.69684 R7 2.07559 0.00014 0.00000 0.00051 0.00051 2.07611 R8 2.68614 0.00211 0.00000 0.00182 0.00183 2.68797 R9 2.62049 -0.00061 0.00000 -0.00260 -0.00260 2.61789 R10 2.08558 -0.00006 0.00000 -0.00066 -0.00066 2.08492 R11 2.70259 -0.00500 0.00000 -0.00448 -0.00446 2.69813 R12 2.91747 -0.00127 0.00000 -0.00344 -0.00341 2.91406 R13 2.69599 0.00181 0.00000 -0.00121 -0.00121 2.69478 R14 2.07956 -0.00027 0.00000 0.00012 0.00012 2.07968 R15 2.90082 -0.00066 0.00000 -0.00470 -0.00470 2.89612 R16 2.07550 0.00071 0.00000 0.00006 0.00006 2.07556 R17 2.59912 0.00190 0.00000 0.00010 0.00010 2.59922 R18 1.92006 -0.00140 0.00000 -0.00019 -0.00019 1.91987 R19 2.31305 0.00058 0.00000 -0.00021 -0.00021 2.31284 R20 2.88281 -0.00248 0.00000 -0.00037 -0.00037 2.88244 R21 1.83134 0.00066 0.00000 0.00053 0.00053 1.83187 R22 1.83133 0.00077 0.00000 0.00060 0.00060 1.83193 R23 2.68781 0.00323 0.00000 0.00352 0.00352 2.69133 R24 2.69015 -0.00152 0.00000 -0.00328 -0.00328 2.68687 R25 2.08306 -0.00017 0.00000 0.00053 0.00053 2.08359 R26 2.07053 0.00052 0.00000 0.00123 0.00123 2.07177 R27 1.83093 -0.00009 0.00000 -0.00034 -0.00034 1.83060 R28 2.06298 -0.00029 0.00000 -0.00019 -0.00019 2.06279 R29 2.06918 -0.00205 0.00000 -0.00244 -0.00244 2.06673 R30 2.06548 0.00136 0.00000 0.00275 0.00275 2.06823 R31 2.06299 0.00033 0.00000 0.00058 0.00058 2.06358 R32 2.08200 -0.00070 0.00000 -0.00096 -0.00096 2.08104 R33 2.06704 0.00010 0.00000 -0.00004 -0.00004 2.06699 A1 1.88921 -0.00097 0.00000 -0.00428 -0.00426 1.88496 A2 1.94657 -0.00610 0.00000 -0.01923 -0.01916 1.92741 A3 1.86764 0.00121 0.00000 0.00142 0.00144 1.86908 A4 1.96068 0.00640 0.00000 0.01399 0.01389 1.97457 A5 1.89493 -0.00062 0.00000 0.00188 0.00183 1.89676 A6 1.90187 -0.00003 0.00000 0.00608 0.00598 1.90785 A7 1.96010 -0.00004 0.00000 -0.00037 -0.00041 1.95970 A8 1.94241 -0.00096 0.00000 -0.00282 -0.00281 1.93961 A9 1.89208 0.00006 0.00000 0.00109 0.00109 1.89316 A10 1.84212 0.00158 0.00000 0.00521 0.00521 1.84733 A11 1.87566 0.00033 0.00000 0.00048 0.00051 1.87617 A12 1.95097 -0.00092 0.00000 -0.00353 -0.00354 1.94743 A13 1.92267 -0.00090 0.00000 -0.00210 -0.00213 1.92054 A14 1.89921 0.00695 0.00000 0.01294 0.01297 1.91218 A15 1.90169 -0.00040 0.00000 0.00593 0.00595 1.90764 A16 1.89092 -0.00365 0.00000 -0.00670 -0.00670 1.88422 A17 1.91503 0.00091 0.00000 0.00057 0.00056 1.91559 A18 1.93433 -0.00287 0.00000 -0.01066 -0.01073 1.92361 A19 2.00967 0.00135 0.00000 0.00501 0.00504 2.01470 A20 1.95842 -0.00073 0.00000 -0.00309 -0.00310 1.95532 A21 1.82379 0.00253 0.00000 0.01317 0.01318 1.83697 A22 1.88147 0.00008 0.00000 -0.00165 -0.00166 1.87981 A23 1.95769 -0.00101 0.00000 -0.00497 -0.00496 1.95273 A24 1.90889 -0.00009 0.00000 -0.00107 -0.00109 1.90780 A25 1.93113 -0.00067 0.00000 -0.00188 -0.00190 1.92923 A26 1.93886 0.00202 0.00000 0.00113 0.00110 1.93996 A27 1.98860 -0.00169 0.00000 -0.00504 -0.00509 1.98351 A28 1.80985 0.00003 0.00000 -0.00118 -0.00117 1.80868 A29 1.99193 -0.00136 0.00000 -0.00810 -0.00814 1.98379 A30 1.89086 -0.00041 0.00000 0.00203 0.00205 1.89290 A31 1.82799 0.00156 0.00000 0.01317 0.01320 1.84119 A32 2.26682 0.00531 0.00000 0.00998 0.00992 2.27674 A33 2.02368 -0.00311 0.00000 -0.00896 -0.00902 2.01466 A34 1.99268 -0.00220 0.00000 -0.00104 -0.00110 1.99158 A35 2.10247 -0.00417 0.00000 -0.00262 -0.00267 2.09980 A36 2.05433 0.00758 0.00000 0.00856 0.00852 2.06284 A37 2.12612 -0.00337 0.00000 -0.00555 -0.00560 2.12052 A38 1.88914 -0.00007 0.00000 -0.00135 -0.00135 1.88779 A39 1.89555 0.00096 0.00000 0.00231 0.00231 1.89786 A40 1.98108 0.00175 0.00000 0.00355 0.00355 1.98462 A41 1.85762 0.00200 0.00000 0.00594 0.00593 1.86355 A42 1.89167 -0.00162 0.00000 -0.00705 -0.00706 1.88462 A43 1.94000 0.00019 0.00000 -0.00244 -0.00248 1.93752 A44 1.95058 -0.00047 0.00000 -0.00204 -0.00203 1.94855 A45 1.95373 -0.00064 0.00000 0.00681 0.00680 1.96053 A46 1.87033 0.00046 0.00000 -0.00174 -0.00177 1.86856 A47 1.88702 -0.00151 0.00000 -0.00460 -0.00460 1.88242 A48 1.88365 -0.00050 0.00000 -0.00286 -0.00291 1.88074 A49 1.89049 0.00229 0.00000 0.01118 0.01119 1.90169 A50 2.00249 -0.00320 0.00000 -0.01279 -0.01282 1.98967 A51 1.90867 0.00015 0.00000 -0.00039 -0.00039 1.90828 A52 1.91501 0.00039 0.00000 -0.00442 -0.00451 1.91050 A53 1.86208 0.00101 0.00000 0.00996 0.00999 1.87208 A54 1.84855 0.00200 0.00000 0.00474 0.00473 1.85328 A55 1.93872 -0.00060 0.00000 -0.00154 -0.00154 1.93718 A56 1.94001 0.00030 0.00000 0.00194 0.00194 1.94195 A57 1.90963 -0.00068 0.00000 -0.00181 -0.00181 1.90782 A58 1.92379 -0.00099 0.00000 -0.00147 -0.00147 1.92231 A59 1.90264 -0.00002 0.00000 -0.00179 -0.00179 1.90085 D1 0.90225 0.00093 0.00000 0.00892 0.00892 0.91117 D2 -1.15873 -0.00040 0.00000 0.00446 0.00448 -1.15425 D3 2.97196 0.00135 0.00000 0.00999 0.01001 2.98197 D4 -1.26326 -0.00242 0.00000 0.00700 0.00696 -1.25630 D5 2.95895 -0.00375 0.00000 0.00255 0.00252 2.96147 D6 0.80645 -0.00200 0.00000 0.00808 0.00805 0.81451 D7 2.94151 0.00034 0.00000 0.00968 0.00964 2.95115 D8 0.88053 -0.00099 0.00000 0.00522 0.00520 0.88573 D9 -1.27197 0.00076 0.00000 0.01076 0.01073 -1.26123 D10 -1.01362 0.00079 0.00000 -0.00051 -0.00049 -1.01411 D11 -3.08423 0.00157 0.00000 0.00106 0.00109 -3.08314 D12 1.08801 0.00111 0.00000 0.00263 0.00262 1.09063 D13 1.14341 -0.00338 0.00000 -0.01864 -0.01867 1.12474 D14 -0.92720 -0.00260 0.00000 -0.01708 -0.01709 -0.94429 D15 -3.03815 -0.00307 0.00000 -0.01551 -0.01556 -3.05371 D16 -3.03518 0.00021 0.00000 -0.00090 -0.00089 -3.03607 D17 1.17739 0.00099 0.00000 0.00067 0.00069 1.17809 D18 -0.93356 0.00052 0.00000 0.00224 0.00223 -0.93133 D19 -2.62390 0.00389 0.00000 0.13602 0.13599 -2.48791 D20 0.51905 0.00311 0.00000 0.15822 0.15816 0.67721 D21 1.53464 0.00500 0.00000 0.14550 0.14560 1.68024 D22 -1.60560 0.00422 0.00000 0.16771 0.16777 -1.43783 D23 -0.56595 0.00172 0.00000 0.13008 0.13006 -0.43589 D24 2.57700 0.00093 0.00000 0.15229 0.15223 2.72923 D25 -0.82629 -0.00064 0.00000 -0.00915 -0.00917 -0.83546 D26 1.29898 -0.00065 0.00000 -0.00848 -0.00849 1.29049 D27 -2.92921 -0.00013 0.00000 -0.00483 -0.00484 -2.93405 D28 1.29314 -0.00081 0.00000 -0.00943 -0.00945 1.28369 D29 -2.86478 -0.00082 0.00000 -0.00876 -0.00877 -2.87354 D30 -0.80979 -0.00030 0.00000 -0.00511 -0.00512 -0.81490 D31 -2.90564 -0.00090 0.00000 -0.01059 -0.01060 -2.91624 D32 -0.78037 -0.00091 0.00000 -0.00991 -0.00991 -0.79029 D33 1.27462 -0.00039 0.00000 -0.00626 -0.00626 1.26836 D34 -1.16198 0.00065 0.00000 0.01101 0.01099 -1.15099 D35 2.99035 0.00025 0.00000 0.00977 0.00979 3.00014 D36 0.95650 -0.00060 0.00000 0.00795 0.00795 0.96445 D37 1.10749 -0.00155 0.00000 -0.00339 -0.00340 1.10409 D38 -3.10001 0.00416 0.00000 0.00707 0.00705 -3.09296 D39 -0.98608 -0.00107 0.00000 -0.00976 -0.00977 -0.99585 D40 -3.02102 -0.00063 0.00000 -0.01136 -0.01136 -3.03237 D41 1.17173 -0.00143 0.00000 -0.01240 -0.01233 1.15940 D42 -0.93022 0.00152 0.00000 -0.00237 -0.00244 -0.93266 D43 -0.99610 0.00041 0.00000 0.00204 0.00205 -0.99405 D44 1.28303 -0.00115 0.00000 -0.01282 -0.01283 1.27020 D45 -3.02368 -0.00006 0.00000 -0.00020 -0.00020 -3.02388 D46 0.83098 -0.00037 0.00000 0.00096 0.00096 0.83193 D47 -1.44641 0.00136 0.00000 0.01424 0.01424 -1.43217 D48 2.80804 0.00050 0.00000 0.00129 0.00129 2.80933 D49 -1.21588 -0.00242 0.00000 -0.01038 -0.01038 -1.22626 D50 2.78992 -0.00069 0.00000 0.00290 0.00290 2.79282 D51 0.76118 -0.00155 0.00000 -0.01005 -0.01005 0.75114 D52 2.91795 -0.00080 0.00000 -0.00379 -0.00380 2.91415 D53 0.64056 0.00093 0.00000 0.00949 0.00948 0.65004 D54 -1.38818 0.00007 0.00000 -0.00347 -0.00347 -1.39164 D55 -2.83733 0.00039 0.00000 -0.02375 -0.02374 -2.86107 D56 -0.71158 0.00056 0.00000 -0.02184 -0.02186 -0.73343 D57 1.42521 -0.00076 0.00000 -0.02809 -0.02809 1.39712 D58 1.00401 0.00043 0.00000 0.00203 0.00201 1.00602 D59 3.10457 0.00013 0.00000 -0.00085 -0.00089 3.10368 D60 -1.12756 -0.00018 0.00000 -0.00867 -0.00869 -1.13625 D61 -3.02655 0.00049 0.00000 -0.00864 -0.00861 -3.03516 D62 -0.92600 0.00018 0.00000 -0.01152 -0.01150 -0.93750 D63 1.12507 -0.00013 0.00000 -0.01934 -0.01931 1.10576 D64 -0.96161 0.00027 0.00000 -0.00197 -0.00197 -0.96358 D65 1.13895 -0.00004 0.00000 -0.00485 -0.00487 1.13409 D66 -3.09317 -0.00035 0.00000 -0.01268 -0.01267 -3.10584 D67 3.08628 0.00178 0.00000 0.05777 0.05779 -3.13912 D68 -0.07974 0.00339 0.00000 0.07543 0.07547 -0.00428 D69 -0.05665 0.00255 0.00000 0.03589 0.03585 -0.02080 D70 3.06051 0.00416 0.00000 0.05354 0.05353 3.11404 D71 2.90447 -0.00206 0.00000 -0.06626 -0.06622 2.83826 D72 -1.31400 -0.00090 0.00000 -0.06219 -0.06217 -1.37617 D73 0.76382 -0.00002 0.00000 -0.04970 -0.04975 0.71407 D74 -0.26190 -0.00043 0.00000 -0.04830 -0.04827 -0.31017 D75 1.80281 0.00073 0.00000 -0.04423 -0.04422 1.75859 D76 -2.40255 0.00161 0.00000 -0.03174 -0.03180 -2.43435 D77 -3.12854 -0.00009 0.00000 -0.02158 -0.02158 3.13306 D78 1.08281 -0.00014 0.00000 -0.02140 -0.02140 1.06140 D79 -1.03901 0.00010 0.00000 -0.01940 -0.01939 -1.05840 D80 -3.13580 -0.00062 0.00000 0.01277 0.01275 -3.12305 D81 1.08527 0.00037 0.00000 0.01878 0.01878 1.10404 D82 -1.01295 0.00055 0.00000 0.01770 0.01772 -0.99523 Item Value Threshold Converged? Maximum Force 0.007580 0.002500 NO RMS Force 0.001989 0.001667 NO Maximum Displacement 0.729219 0.010000 NO RMS Displacement 0.133625 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552134 0.000000 3 C 1.543379 2.504330 0.000000 4 O 2.430998 2.860488 1.422412 0.000000 5 C 2.564633 1.536231 2.904850 2.450594 0.000000 6 C 2.942604 2.552487 2.409617 1.427786 1.542052 7 N 1.449797 2.466207 2.498437 2.964454 3.105673 8 C 2.565373 3.734376 3.482545 4.090533 4.474287 9 O 3.643024 4.631287 4.495061 4.841802 5.140312 10 O 2.458220 1.427107 2.969008 3.495363 2.365112 11 O 3.018534 2.354992 3.599319 3.005903 1.426015 12 O 2.394324 3.730240 1.385329 2.271009 4.177771 13 C 3.852758 3.304155 3.097331 2.478440 2.573652 14 O 4.759165 4.541030 3.624358 2.825947 3.772880 15 C 3.046174 4.396831 3.817932 4.812999 5.435355 16 C 3.702681 4.856267 2.352486 2.804226 5.077585 17 H 1.095640 2.146880 2.159960 3.360617 3.475052 18 H 2.167158 1.098628 3.451279 3.806093 2.140522 19 H 2.173671 2.746676 1.103290 2.073976 3.243566 20 H 3.486776 2.144639 3.832291 3.377662 1.100521 21 H 3.839054 3.464045 3.284996 1.995995 2.157916 22 H 2.097402 2.602336 2.953507 2.935423 2.756551 23 H 2.663857 1.959285 3.376497 4.184627 3.216316 24 H 3.761430 3.200090 4.043987 3.128752 1.965075 25 H 4.563760 3.675678 4.062436 3.395995 2.747858 26 H 3.577134 3.068752 2.889731 2.805835 2.867167 27 H 5.458218 5.167997 4.325929 3.712534 4.499014 28 H 4.080326 5.345338 4.899536 5.839239 6.379970 29 H 3.260387 4.767826 3.572053 4.594891 5.697322 30 H 2.839877 4.043587 3.767229 4.942652 5.306315 31 H 4.412614 5.719223 3.254698 3.748204 6.017673 32 H 4.030658 5.031418 2.652980 3.274399 5.352442 33 H 4.100661 5.056611 2.652331 2.507733 4.941059 6 7 8 9 10 6 C 0.000000 7 N 3.610297 0.000000 8 C 4.924919 1.375446 0.000000 9 O 5.632814 2.255867 1.223902 0.000000 10 O 3.014670 3.714176 4.889480 5.903824 0.000000 11 O 2.459803 2.852660 4.072952 4.417943 3.565778 12 O 3.585908 2.842628 3.316834 4.270397 4.245596 13 C 1.532561 4.857333 6.158563 6.996384 3.060916 14 O 2.372347 5.663392 6.863891 7.656893 4.361626 15 C 5.772128 2.490136 1.525322 2.403169 5.232304 16 C 4.103737 4.220103 4.663587 5.517705 5.149193 17 H 3.893034 2.086376 2.741652 3.935269 2.609606 18 H 3.469720 2.603647 3.695310 4.454588 2.096879 19 H 2.661877 3.430194 4.404935 5.492484 2.636410 20 H 2.170567 4.115785 5.468128 6.116884 2.473753 21 H 1.098338 4.212667 5.470280 5.990739 4.039465 22 H 3.358685 1.015950 2.016332 2.411661 3.993893 23 H 3.907910 3.912800 4.902147 5.975804 0.969386 24 H 2.506966 3.533876 4.693289 4.906337 4.301447 25 H 2.146555 5.515370 6.868336 7.648927 3.338781 26 H 2.180734 4.814168 6.063582 7.035992 2.428981 27 H 3.221685 6.479204 7.678092 8.527369 4.744627 28 H 6.793100 3.353520 2.129278 2.518332 6.211079 29 H 5.741471 2.908194 2.146313 2.985417 5.499983 30 H 5.751163 2.739194 2.209624 3.238312 4.653125 31 H 5.111581 4.705924 4.849838 5.601547 6.086502 32 H 4.354528 4.844646 5.374554 6.345966 5.012972 33 H 3.743675 4.529427 5.118550 5.843940 5.416605 11 12 13 14 15 11 O 0.000000 12 O 4.611333 0.000000 13 C 3.800201 4.279060 0.000000 14 O 4.795638 4.474819 1.421830 0.000000 15 C 5.331950 3.355455 6.773750 7.428826 0.000000 16 C 5.624543 1.424192 4.474231 4.226062 4.608723 17 H 4.001225 2.702702 4.558595 5.467752 2.674724 18 H 2.446818 4.535484 4.294080 5.572805 4.432996 19 H 4.258292 2.047592 2.761197 3.294875 4.511441 20 H 2.084644 5.167062 2.661504 3.976409 6.391603 21 H 2.585259 4.264892 2.110527 2.515965 6.476514 22 H 2.094165 3.442796 4.772824 5.581130 3.386002 23 H 4.266353 4.483290 3.947396 5.181281 5.005694 24 H 0.969414 4.980634 3.857924 4.654807 6.014374 25 H 3.942061 5.311875 1.102588 2.096126 7.576004 26 H 4.235605 4.094157 1.096333 2.099539 6.460054 27 H 5.624676 5.156535 1.950538 0.968710 8.141458 28 H 6.134781 4.366577 7.843052 8.499717 1.091584 29 H 5.711886 2.750901 6.657811 7.121633 1.093668 30 H 5.419022 3.549381 6.581297 7.353340 1.094459 31 H 6.424743 2.021829 5.560288 5.260933 4.611032 32 H 6.132089 2.089204 4.358972 4.074998 5.154863 33 H 5.432358 2.086802 4.127775 3.635774 5.342107 16 17 18 19 20 16 C 0.000000 17 H 3.989573 0.000000 18 H 5.775509 2.540825 0.000000 19 H 2.576022 2.444208 3.777460 0.000000 20 H 5.985559 4.254477 2.527454 3.942799 0.000000 21 H 4.637883 4.860073 4.237597 3.651853 2.618673 22 H 4.701588 2.950364 2.653001 3.922798 3.753848 23 H 5.449928 2.406421 2.317489 2.994052 3.354800 24 H 5.826613 4.805891 3.402264 4.718897 2.467233 25 H 5.572299 5.270276 4.506159 3.742796 2.388753 26 H 4.343551 4.047360 4.089107 2.220118 2.956258 27 H 4.789364 6.055798 6.200206 3.792222 4.547537 28 H 5.548113 3.684147 5.235901 5.600877 7.320487 29 H 3.812522 2.947512 5.032645 4.233886 6.703320 30 H 4.816956 2.115964 4.047301 4.237407 6.156488 31 H 1.091999 4.582801 6.556068 3.561131 6.974599 32 H 1.101239 4.148067 6.010698 2.392452 6.135802 33 H 1.093807 4.621784 6.016261 2.948049 5.816289 21 22 23 24 25 21 H 0.000000 22 H 3.739577 0.000000 23 H 4.954302 4.369828 0.000000 24 H 2.203919 2.679663 5.084327 0.000000 25 H 2.444177 5.311805 4.259499 3.933821 0.000000 26 H 3.042518 4.939900 3.184726 4.514101 1.768314 27 H 3.414248 6.455754 5.508815 5.516933 2.359633 28 H 7.448616 4.130078 5.925449 6.807657 8.623737 29 H 6.427799 3.797205 5.337272 6.297510 7.566036 30 H 6.588720 3.716431 4.259917 6.205570 7.338814 31 H 5.583419 5.240970 6.298745 6.622658 6.656251 32 H 5.008828 5.394658 5.249241 6.389386 5.451067 33 H 4.049963 4.788009 5.885593 5.454994 5.196272 26 27 28 29 30 26 H 0.000000 27 H 2.328210 0.000000 28 H 7.541264 9.225050 0.000000 29 H 6.346867 7.810576 1.782765 0.000000 30 H 6.114177 7.982317 1.784813 1.761914 0.000000 31 H 5.426735 5.807444 5.410422 3.651915 4.956299 32 H 4.026781 4.438120 6.124391 4.385795 5.148578 33 H 4.252413 4.267209 6.281919 4.619513 5.629425 31 32 33 31 H 0.000000 32 H 1.788997 0.000000 33 H 1.792042 1.786033 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703857 -0.286910 0.738269 2 6 0 -0.243067 -1.498222 0.950813 3 6 0 -0.159785 0.930467 0.345668 4 8 0 -0.905858 0.639944 -0.830014 5 6 0 -1.176770 -1.725027 -0.247837 6 6 0 -1.855703 -0.418993 -0.707458 7 7 0 1.720062 -0.605399 -0.245501 8 6 0 3.049652 -0.257409 -0.299766 9 8 0 3.748586 -0.631885 -1.232073 10 8 0 -1.096449 -1.292899 2.076075 11 8 0 -0.349685 -2.281474 -1.267551 12 8 0 0.660823 2.013067 0.074159 13 6 0 -3.090985 -0.044193 0.118586 14 8 0 -3.677889 1.087382 -0.511240 15 6 0 3.614494 0.607686 0.822362 16 6 0 -0.049158 3.225011 -0.161301 17 1 0 1.183880 -0.080591 1.701305 18 1 0 0.369601 -2.402592 1.068018 19 1 0 -0.847727 1.171779 1.173770 20 1 0 -1.947954 -2.447049 0.060553 21 1 0 -2.220664 -0.559387 -1.733829 22 1 0 1.403706 -1.160151 -1.035642 23 1 0 -0.545701 -1.274383 2.873598 24 1 0 -0.811867 -2.210428 -2.116728 25 1 0 -3.774803 -0.909115 0.119908 26 1 0 -2.820605 0.153667 1.162469 27 1 0 -4.452285 1.348442 0.008911 28 1 0 4.702436 0.523995 0.791811 29 1 0 3.326308 1.648230 0.648212 30 1 0 3.255517 0.333768 1.819330 31 1 0 0.707531 3.989089 -0.351220 32 1 0 -0.643129 3.511974 0.720504 33 1 0 -0.716127 3.133006 -1.023334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7396532 0.3967421 0.3245057 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1297.4753986117 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.234842029 A.U. after 13 cycles Convg = 0.5961D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003837048 RMS 0.000819412 Step number 16 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.50D-01 RLast= 4.16D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00182 0.00387 0.00521 0.00668 0.00909 Eigenvalues --- 0.01155 0.01274 0.01341 0.01355 0.01406 Eigenvalues --- 0.01534 0.01715 0.02475 0.02940 0.03187 Eigenvalues --- 0.03702 0.04570 0.04659 0.05051 0.05146 Eigenvalues --- 0.05376 0.05522 0.05878 0.05937 0.06254 Eigenvalues --- 0.06410 0.06520 0.07161 0.07316 0.07394 Eigenvalues --- 0.07482 0.07929 0.09230 0.10020 0.10497 Eigenvalues --- 0.10560 0.10858 0.11335 0.13429 0.14879 Eigenvalues --- 0.15520 0.15891 0.15966 0.15987 0.16002 Eigenvalues --- 0.16005 0.16032 0.16055 0.16129 0.16379 Eigenvalues --- 0.16698 0.17674 0.19381 0.20347 0.21727 Eigenvalues --- 0.22002 0.23381 0.25122 0.25324 0.26042 Eigenvalues --- 0.26307 0.27373 0.27504 0.28864 0.32692 Eigenvalues --- 0.34228 0.34243 0.34318 0.34332 0.34481 Eigenvalues --- 0.34589 0.34605 0.34636 0.34687 0.34830 Eigenvalues --- 0.34866 0.34996 0.35442 0.36496 0.38199 Eigenvalues --- 0.39321 0.39917 0.40425 0.41221 0.41976 Eigenvalues --- 0.42823 0.46842 0.51172 0.51264 0.51459 Eigenvalues --- 0.59445 0.65184 0.975531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.446 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.95438 0.04562 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.06307116 RMS(Int)= 0.00246003 Iteration 2 RMS(Cart)= 0.00275702 RMS(Int)= 0.00035637 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00035636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035636 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93311 0.00052 0.00001 -0.00100 -0.00104 2.93207 R2 2.91656 -0.00148 -0.00034 -0.00185 -0.00219 2.91437 R3 2.73972 -0.00250 0.00000 -0.00351 -0.00351 2.73621 R4 2.07046 0.00019 -0.00016 0.00339 0.00323 2.07369 R5 2.90306 0.00256 -0.00028 0.00477 0.00450 2.90756 R6 2.69684 0.00006 0.00001 0.00229 0.00230 2.69914 R7 2.07611 -0.00014 -0.00002 -0.00066 -0.00068 2.07543 R8 2.68797 0.00193 -0.00008 -0.00778 -0.00788 2.68009 R9 2.61789 0.00141 0.00012 0.00652 0.00664 2.62453 R10 2.08492 0.00015 0.00003 0.00211 0.00214 2.08706 R11 2.69813 -0.00194 0.00020 -0.00387 -0.00363 2.69450 R12 2.91406 0.00094 0.00016 -0.00115 -0.00099 2.91307 R13 2.69478 0.00162 0.00006 0.00688 0.00693 2.70171 R14 2.07968 -0.00020 -0.00001 -0.00121 -0.00121 2.07847 R15 2.89612 0.00081 0.00021 -0.00061 -0.00040 2.89573 R16 2.07556 0.00061 -0.00000 0.00137 0.00137 2.07693 R17 2.59922 -0.00254 -0.00000 -0.00580 -0.00581 2.59341 R18 1.91987 -0.00109 0.00001 -0.00109 -0.00108 1.91879 R19 2.31284 0.00084 0.00001 0.00358 0.00359 2.31643 R20 2.88244 -0.00224 0.00002 -0.00968 -0.00966 2.87278 R21 1.83187 0.00026 -0.00002 0.00033 0.00031 1.83218 R22 1.83193 0.00038 -0.00003 0.00055 0.00053 1.83245 R23 2.69133 0.00080 -0.00016 0.00017 0.00001 2.69134 R24 2.68687 -0.00049 0.00015 0.00189 0.00204 2.68890 R25 2.08359 -0.00001 -0.00002 -0.00063 -0.00065 2.08294 R26 2.07177 -0.00017 -0.00006 -0.00042 -0.00048 2.07129 R27 1.83060 0.00013 0.00002 -0.00002 -0.00001 1.83059 R28 2.06279 -0.00052 0.00001 -0.00151 -0.00150 2.06129 R29 2.06673 0.00104 0.00011 0.00164 0.00175 2.06848 R30 2.06823 0.00037 -0.00013 0.00310 0.00298 2.07120 R31 2.06358 0.00002 -0.00003 0.00053 0.00050 2.06408 R32 2.08104 -0.00022 0.00004 -0.00056 -0.00051 2.08053 R33 2.06699 0.00011 0.00000 0.00073 0.00073 2.06772 A1 1.88496 0.00081 0.00019 0.00843 0.00856 1.89352 A2 1.92741 0.00018 0.00087 -0.00812 -0.00726 1.92014 A3 1.86908 0.00050 -0.00007 0.01186 0.01189 1.88097 A4 1.97457 -0.00068 -0.00063 0.00291 0.00234 1.97691 A5 1.89676 -0.00050 -0.00008 -0.01453 -0.01466 1.88210 A6 1.90785 -0.00025 -0.00027 -0.00006 -0.00035 1.90750 A7 1.95970 -0.00094 0.00002 -0.00286 -0.00295 1.95675 A8 1.93961 -0.00006 0.00013 -0.00224 -0.00210 1.93750 A9 1.89316 0.00052 -0.00005 0.00416 0.00415 1.89731 A10 1.84733 0.00074 -0.00024 0.00442 0.00425 1.85157 A11 1.87617 0.00074 -0.00002 0.00404 0.00403 1.88020 A12 1.94743 -0.00102 0.00016 -0.00761 -0.00747 1.93996 A13 1.92054 0.00002 0.00010 0.00995 0.01004 1.93058 A14 1.91218 -0.00191 -0.00059 -0.01232 -0.01296 1.89922 A15 1.90764 0.00044 -0.00027 -0.00290 -0.00322 1.90441 A16 1.88422 0.00143 0.00031 0.00663 0.00703 1.89125 A17 1.91559 -0.00040 -0.00003 0.00266 0.00261 1.91820 A18 1.92361 0.00042 0.00049 -0.00391 -0.00350 1.92010 A19 2.01470 0.00037 -0.00023 0.00071 0.00037 2.01507 A20 1.95532 0.00039 0.00014 0.00828 0.00841 1.96373 A21 1.83697 0.00134 -0.00060 0.00706 0.00649 1.84345 A22 1.87981 -0.00041 0.00008 0.00131 0.00138 1.88120 A23 1.95273 -0.00137 0.00023 -0.00823 -0.00808 1.94465 A24 1.90780 0.00048 0.00005 -0.00073 -0.00071 1.90709 A25 1.92923 -0.00040 0.00009 -0.00728 -0.00722 1.92200 A26 1.93996 -0.00048 -0.00005 -0.00017 -0.00022 1.93974 A27 1.98351 -0.00027 0.00023 -0.00415 -0.00391 1.97960 A28 1.80868 0.00027 0.00005 0.00202 0.00208 1.81075 A29 1.98379 0.00080 0.00037 0.00470 0.00507 1.98886 A30 1.89290 -0.00046 -0.00009 -0.00388 -0.00397 1.88893 A31 1.84119 0.00010 -0.00060 0.00119 0.00059 1.84178 A32 2.27674 -0.00384 -0.00045 -0.02131 -0.02445 2.25230 A33 2.01466 0.00185 0.00041 0.00922 0.00693 2.02158 A34 1.99158 0.00197 0.00005 0.00950 0.00684 1.99841 A35 2.09980 0.00079 0.00012 0.00324 0.00335 2.10315 A36 2.06284 -0.00135 -0.00039 -0.00549 -0.00590 2.05695 A37 2.12052 0.00056 0.00026 0.00220 0.00244 2.12296 A38 1.88779 -0.00022 0.00006 -0.00212 -0.00206 1.88573 A39 1.89786 -0.00018 -0.00011 -0.00257 -0.00267 1.89519 A40 1.98462 0.00093 -0.00016 0.00662 0.00646 1.99108 A41 1.86355 0.00132 -0.00027 0.00260 0.00233 1.86587 A42 1.88462 -0.00079 0.00032 -0.00261 -0.00229 1.88233 A43 1.93752 0.00046 0.00011 0.00699 0.00710 1.94462 A44 1.94855 -0.00031 0.00009 -0.00434 -0.00425 1.94431 A45 1.96053 -0.00097 -0.00031 -0.00387 -0.00420 1.95634 A46 1.86856 0.00028 0.00008 0.00130 0.00138 1.86994 A47 1.88242 -0.00053 0.00021 -0.00361 -0.00340 1.87902 A48 1.88074 0.00007 0.00013 0.00125 0.00133 1.88206 A49 1.90169 0.00081 -0.00051 0.01043 0.00991 1.91160 A50 1.98967 -0.00128 0.00058 -0.01466 -0.01409 1.97558 A51 1.90828 -0.00008 0.00002 0.00497 0.00494 1.91322 A52 1.91050 0.00010 0.00021 -0.00480 -0.00464 1.90586 A53 1.87208 0.00040 -0.00046 0.00355 0.00312 1.87520 A54 1.85328 0.00075 -0.00022 0.00435 0.00413 1.85741 A55 1.93718 -0.00026 0.00007 -0.00058 -0.00051 1.93667 A56 1.94195 -0.00002 -0.00009 0.00227 0.00218 1.94413 A57 1.90782 -0.00021 0.00008 -0.00124 -0.00116 1.90666 A58 1.92231 -0.00044 0.00007 -0.00381 -0.00375 1.91857 A59 1.90085 0.00017 0.00008 -0.00100 -0.00092 1.89993 D1 0.91117 -0.00078 -0.00041 -0.02357 -0.02396 0.88721 D2 -1.15425 -0.00105 -0.00020 -0.02577 -0.02598 -1.18022 D3 2.98197 -0.00010 -0.00046 -0.01760 -0.01807 2.96391 D4 -1.25630 -0.00059 -0.00032 -0.02762 -0.02790 -1.28420 D5 2.96147 -0.00086 -0.00011 -0.02982 -0.02992 2.93155 D6 0.81451 0.00009 -0.00037 -0.02164 -0.02201 0.79250 D7 2.95115 -0.00069 -0.00044 -0.03009 -0.03047 2.92068 D8 0.88573 -0.00096 -0.00024 -0.03229 -0.03249 0.85325 D9 -1.26123 -0.00000 -0.00049 -0.02412 -0.02458 -1.28581 D10 -1.01411 0.00025 0.00002 0.01497 0.01502 -0.99909 D11 -3.08314 -0.00035 -0.00005 0.00836 0.00834 -3.07479 D12 1.09063 0.00005 -0.00012 0.02261 0.02248 1.11311 D13 1.12474 0.00061 0.00085 0.01258 0.01347 1.13820 D14 -0.94429 0.00001 0.00078 0.00598 0.00679 -0.93750 D15 -3.05371 0.00041 0.00071 0.02023 0.02092 -3.03279 D16 -3.03607 -0.00050 0.00004 0.00412 0.00424 -3.03183 D17 1.17809 -0.00110 -0.00003 -0.00249 -0.00244 1.17565 D18 -0.93133 -0.00071 -0.00010 0.01177 0.01169 -0.91964 D19 -2.48791 -0.00062 -0.00620 -0.02596 -0.03215 -2.52005 D20 0.67721 0.00042 -0.00722 0.12003 0.11271 0.78992 D21 1.68024 -0.00133 -0.00664 -0.03297 -0.03953 1.64071 D22 -1.43783 -0.00028 -0.00765 0.11302 0.10532 -1.33251 D23 -0.43589 -0.00006 -0.00593 -0.01632 -0.02216 -0.45805 D24 2.72923 0.00098 -0.00694 0.12967 0.12269 2.85192 D25 -0.83546 0.00080 0.00042 0.01395 0.01439 -0.82107 D26 1.29049 0.00021 0.00039 0.01318 0.01359 1.30409 D27 -2.93405 0.00023 0.00022 0.00898 0.00921 -2.92483 D28 1.28369 0.00066 0.00043 0.01242 0.01286 1.29654 D29 -2.87354 0.00007 0.00040 0.01165 0.01206 -2.86148 D30 -0.81490 0.00009 0.00023 0.00745 0.00768 -0.80722 D31 -2.91624 0.00023 0.00048 0.00791 0.00842 -2.90782 D32 -0.79029 -0.00035 0.00045 0.00714 0.00763 -0.78266 D33 1.26836 -0.00033 0.00029 0.00294 0.00325 1.27160 D34 -1.15099 -0.00021 -0.00050 0.01078 0.01022 -1.14078 D35 3.00014 0.00050 -0.00045 0.01275 0.01234 3.01248 D36 0.96445 -0.00028 -0.00036 0.00927 0.00893 0.97338 D37 1.10409 0.00051 0.00016 -0.00925 -0.00909 1.09501 D38 -3.09296 -0.00093 -0.00032 -0.01442 -0.01469 -3.10765 D39 -0.99585 0.00021 0.00045 -0.01362 -0.01314 -1.00899 D40 -3.03237 0.00010 0.00052 -0.01762 -0.01714 -3.04951 D41 1.15940 0.00033 0.00056 -0.02647 -0.02590 1.13350 D42 -0.93266 -0.00030 0.00011 -0.03146 -0.03131 -0.96397 D43 -0.99405 -0.00048 -0.00009 0.00423 0.00416 -0.98990 D44 1.27020 -0.00003 0.00059 0.00703 0.00763 1.27783 D45 -3.02388 0.00013 0.00001 0.00773 0.00775 -3.01614 D46 0.83193 0.00034 -0.00004 -0.00189 -0.00196 0.82998 D47 -1.43217 0.00045 -0.00065 -0.00003 -0.00070 -1.43288 D48 2.80933 0.00015 -0.00006 -0.00176 -0.00183 2.80750 D49 -1.22626 -0.00071 0.00047 -0.01086 -0.01037 -1.23663 D50 2.79282 -0.00060 -0.00013 -0.00900 -0.00912 2.78370 D51 0.75114 -0.00089 0.00046 -0.01073 -0.01024 0.74089 D52 2.91415 0.00040 0.00017 0.00446 0.00463 2.91878 D53 0.65004 0.00050 -0.00043 0.00632 0.00589 0.65593 D54 -1.39164 0.00021 0.00016 0.00460 0.00476 -1.38688 D55 -2.86107 -0.00024 0.00108 -0.05256 -0.05147 -2.91254 D56 -0.73343 0.00032 0.00100 -0.04263 -0.04168 -0.77512 D57 1.39712 -0.00030 0.00128 -0.05444 -0.05312 1.34400 D58 1.00602 0.00024 -0.00009 0.06897 0.06889 1.07490 D59 3.10368 0.00017 0.00004 0.06388 0.06392 -3.11558 D60 -1.13625 0.00029 0.00040 0.06781 0.06821 -1.06804 D61 -3.03516 0.00004 0.00039 0.06923 0.06962 -2.96554 D62 -0.93750 -0.00003 0.00052 0.06414 0.06465 -0.87284 D63 1.10576 0.00010 0.00088 0.06807 0.06894 1.17470 D64 -0.96358 -0.00002 0.00009 0.06786 0.06796 -0.89562 D65 1.13409 -0.00009 0.00022 0.06277 0.06299 1.19708 D66 -3.10584 0.00004 0.00058 0.06670 0.06728 -3.03856 D67 -3.13912 0.00126 -0.00264 0.11919 0.11647 -3.02265 D68 -0.00428 0.00061 -0.00344 0.10970 0.10617 0.10189 D69 -0.02080 0.00024 -0.00164 -0.02524 -0.02679 -0.04759 D70 3.11404 -0.00042 -0.00244 -0.03474 -0.03710 3.07694 D71 2.83826 0.00038 0.00302 0.02140 0.02442 2.86268 D72 -1.37617 0.00078 0.00284 0.03378 0.03665 -1.33952 D73 0.71407 0.00103 0.00227 0.03616 0.03840 0.75247 D74 -0.31017 -0.00028 0.00220 0.01179 0.01399 -0.29617 D75 1.75859 0.00011 0.00202 0.02417 0.02622 1.78481 D76 -2.43435 0.00037 0.00145 0.02655 0.02797 -2.40638 D77 3.13306 0.00005 0.00098 -0.08614 -0.08515 3.04790 D78 1.06140 -0.00001 0.00098 -0.08692 -0.08595 0.97546 D79 -1.05840 -0.00004 0.00088 -0.08681 -0.08592 -1.14432 D80 -3.12305 -0.00033 -0.00058 0.04273 0.04215 -3.08089 D81 1.10404 0.00000 -0.00086 0.04669 0.04584 1.14989 D82 -0.99523 0.00053 -0.00081 0.05079 0.04996 -0.94527 Item Value Threshold Converged? Maximum Force 0.003837 0.002500 NO RMS Force 0.000819 0.001667 YES Maximum Displacement 0.349447 0.010000 NO RMS Displacement 0.063575 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551583 0.000000 3 C 1.542219 2.510707 0.000000 4 O 2.435154 2.869293 1.418244 0.000000 5 C 2.563607 1.538612 2.898521 2.448419 0.000000 6 C 2.943543 2.561247 2.404751 1.425867 1.541528 7 N 1.447940 2.458025 2.497854 2.980195 3.111953 8 C 2.546278 3.724733 3.448285 4.080906 4.481451 9 O 3.631448 4.653072 4.435670 4.805068 5.173706 10 O 2.456970 1.428323 2.991483 3.519011 2.371787 11 O 3.034354 2.365599 3.598676 3.004063 1.429683 12 O 2.385180 3.730336 1.388844 2.276228 4.172393 13 C 3.851623 3.318408 3.093641 2.473514 2.577291 14 O 4.806119 4.580029 3.684852 2.860965 3.772235 15 C 3.005441 4.343640 3.792366 4.812704 5.408432 16 C 3.699971 4.870219 2.360370 2.803656 5.079061 17 H 1.097349 2.156608 2.149265 3.356062 3.479990 18 H 2.169504 1.098269 3.455806 3.811703 2.145361 19 H 2.171106 2.763659 1.104423 2.073091 3.248097 20 H 3.485472 2.147288 3.828055 3.374921 1.099880 21 H 3.841375 3.469344 3.281279 1.996477 2.155030 22 H 2.099664 2.635914 2.911888 2.900028 2.788895 23 H 2.656217 1.959094 3.394554 4.202271 3.222174 24 H 3.797732 3.213868 4.068029 3.155241 1.966738 25 H 4.526475 3.640967 4.037040 3.390598 2.723221 26 H 3.580561 3.121408 2.863786 2.777327 2.909004 27 H 5.480573 5.194839 4.354803 3.724812 4.499192 28 H 4.053640 5.318572 4.863816 5.826456 6.371881 29 H 3.157267 4.656721 3.484967 4.564551 5.629516 30 H 2.834020 3.985913 3.818007 4.990675 5.273280 31 H 4.402995 5.724861 3.261776 3.780827 6.033113 32 H 4.018114 5.021088 2.624833 3.201550 5.301727 33 H 4.122459 5.114213 2.699788 2.550716 4.989522 6 7 8 9 10 6 C 0.000000 7 N 3.622750 0.000000 8 C 4.923180 1.372372 0.000000 9 O 5.629500 2.256923 1.225803 0.000000 10 O 3.037547 3.705006 4.867833 5.912840 0.000000 11 O 2.455617 2.878181 4.113612 4.489970 3.576419 12 O 3.589006 2.827136 3.250844 4.148982 4.264710 13 C 1.532352 4.865435 6.146106 6.983423 3.095050 14 O 2.375068 5.710909 6.891611 7.657799 4.429536 15 C 5.756624 2.478704 1.520208 2.401775 5.156959 16 C 4.111781 4.202114 4.587112 5.364635 5.196029 17 H 3.889990 2.085805 2.717393 3.925218 2.605946 18 H 3.476839 2.589058 3.693820 4.503131 2.092457 19 H 2.665625 3.427535 4.363679 5.434124 2.673506 20 H 2.169107 4.119456 5.476234 6.161792 2.479309 21 H 1.099062 4.229114 5.477854 5.993216 4.059249 22 H 3.355031 1.015380 2.017465 2.419699 4.023496 23 H 3.926469 3.890291 4.864344 5.972321 0.969549 24 H 2.513509 3.594210 4.771005 5.010541 4.310409 25 H 2.144405 5.496856 6.836970 7.635886 3.304383 26 H 2.185450 4.822893 6.041400 7.016577 2.516355 27 H 3.221678 6.505888 7.680108 8.508218 4.798672 28 H 6.779979 3.346698 2.125220 2.516076 6.161738 29 H 5.686783 2.889605 2.149776 3.001138 5.345264 30 H 5.760644 2.725146 2.196516 3.224423 4.584262 31 H 5.143099 4.699394 4.778190 5.450211 6.105724 32 H 4.285608 4.824508 5.317883 6.221920 5.036744 33 H 3.813146 4.507961 5.022274 5.653453 5.530446 11 12 13 14 15 11 O 0.000000 12 O 4.607180 0.000000 13 C 3.799639 4.285500 0.000000 14 O 4.779429 4.557803 1.422907 0.000000 15 C 5.343952 3.332294 6.740051 7.465879 0.000000 16 C 5.614507 1.424197 4.496528 4.332068 4.583857 17 H 4.028843 2.678410 4.549432 5.512870 2.605722 18 H 2.458911 4.529540 4.309600 5.604246 4.377616 19 H 4.267542 2.049038 2.765281 3.372811 4.459658 20 H 2.082233 5.164446 2.668001 3.960793 6.356244 21 H 2.570321 4.270111 2.111320 2.488334 6.477165 22 H 2.150942 3.365835 4.771787 5.583685 3.377489 23 H 4.276815 4.494497 3.979748 5.256603 4.905318 24 H 0.969692 5.011455 3.854564 4.627138 6.069033 25 H 3.925975 5.303047 1.102244 2.093841 7.507155 26 H 4.270761 4.063894 1.096078 2.097397 6.403564 27 H 5.614007 5.205350 1.949198 0.968706 8.141957 28 H 6.165616 4.308077 7.812743 8.527063 1.090788 29 H 5.709081 2.685231 6.562701 7.114954 1.094594 30 H 5.403831 3.636347 6.586663 7.447195 1.096034 31 H 6.444410 2.025073 5.588390 5.382734 4.581693 32 H 6.078063 2.088639 4.294446 4.085224 5.156751 33 H 5.438582 2.088620 4.242015 3.831285 5.301222 16 17 18 19 20 16 C 0.000000 17 H 3.973336 0.000000 18 H 5.781292 2.564184 0.000000 19 H 2.596420 2.424110 3.794142 0.000000 20 H 5.994307 4.260588 2.534741 3.951076 0.000000 21 H 4.642692 4.859446 4.239580 3.656593 2.612660 22 H 4.610933 2.966097 2.706140 3.897706 3.794856 23 H 5.491725 2.397391 2.313453 3.027346 3.364441 24 H 5.847107 4.847971 3.411051 4.744163 2.442703 25 H 5.592003 5.220636 4.473441 3.719136 2.359531 26 H 4.317678 4.040024 4.151436 2.192207 3.020289 27 H 4.863572 6.071377 6.224521 3.833306 4.541899 28 H 5.474758 3.642202 5.217458 5.544182 7.310074 29 H 3.752020 2.777092 4.929377 4.092697 6.620245 30 H 4.917969 2.099239 3.956477 4.270293 6.106686 31 H 1.092264 4.538498 6.553210 3.553502 6.992181 32 H 1.100968 4.142767 6.004091 2.372357 6.089133 33 H 1.094193 4.631816 6.054289 3.039372 5.882433 21 22 23 24 25 21 H 0.000000 22 H 3.731531 0.000000 23 H 4.970504 4.392998 0.000000 24 H 2.198311 2.753959 5.094091 0.000000 25 H 2.468926 5.306391 4.225708 3.919007 0.000000 26 H 3.044813 4.950882 3.263669 4.541048 1.768732 27 H 3.402073 6.449362 5.569257 5.497788 2.370900 28 H 7.448154 4.130049 5.855539 6.876231 8.565611 29 H 6.408015 3.776442 5.147504 6.350721 7.441166 30 H 6.605672 3.705631 4.163552 6.229405 7.284778 31 H 5.628903 5.171313 6.300611 6.688031 6.682980 32 H 4.928904 5.300008 5.288905 6.348464 5.383184 33 H 4.104343 4.684035 5.988553 5.489417 5.317841 26 27 28 29 30 26 H 0.000000 27 H 2.306126 0.000000 28 H 7.492044 9.217429 0.000000 29 H 6.197926 7.753521 1.785988 0.000000 30 H 6.112714 8.044218 1.782515 1.765955 0.000000 31 H 5.386896 5.888713 5.319354 3.605315 5.046483 32 H 3.923476 4.417486 6.092388 4.328603 5.285661 33 H 4.320891 4.442062 6.183693 4.557899 5.713096 31 32 33 31 H 0.000000 32 H 1.788255 0.000000 33 H 1.790227 1.785538 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706977 -0.324165 0.722090 2 6 0 -0.252865 -1.528093 0.913586 3 6 0 -0.132345 0.917503 0.358442 4 8 0 -0.904910 0.674480 -0.805818 5 6 0 -1.216622 -1.695092 -0.274106 6 6 0 -1.874243 -0.365024 -0.692150 7 7 0 1.712786 -0.644952 -0.268856 8 6 0 3.033377 -0.274003 -0.311776 9 8 0 3.720552 -0.532153 -1.293480 10 8 0 -1.074674 -1.349273 2.068037 11 8 0 -0.429922 -2.244391 -1.333997 12 8 0 0.725911 1.978487 0.100384 13 6 0 -3.087399 0.023828 0.159408 14 8 0 -3.712335 1.125347 -0.489265 15 6 0 3.598342 0.480476 0.880955 16 6 0 0.064078 3.217820 -0.132786 17 1 0 1.195899 -0.129151 1.684951 18 1 0 0.344783 -2.446259 0.990939 19 1 0 -0.796386 1.165847 1.205273 20 1 0 -1.998580 -2.408201 0.025479 21 1 0 -2.257504 -0.477882 -1.716021 22 1 0 1.373527 -1.092878 -1.114587 23 1 0 -0.500909 -1.358821 2.849527 24 1 0 -0.932929 -2.175186 -2.160131 25 1 0 -3.759560 -0.848395 0.208076 26 1 0 -2.794174 0.263453 1.187993 27 1 0 -4.448843 1.415824 0.068919 28 1 0 4.686494 0.441774 0.815800 29 1 0 3.264892 1.522461 0.846091 30 1 0 3.279993 0.065735 1.844248 31 1 0 0.847205 3.973815 -0.223466 32 1 0 -0.594811 3.477210 0.710251 33 1 0 -0.531379 3.185834 -1.050210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7400214 0.3950507 0.3253861 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1297.0675075572 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.235429527 A.U. after 12 cycles Convg = 0.8106D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002194588 RMS 0.000424491 Step number 17 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.06D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00195 0.00314 0.00519 0.00727 0.00942 Eigenvalues --- 0.01154 0.01205 0.01341 0.01358 0.01386 Eigenvalues --- 0.01465 0.01747 0.02524 0.02970 0.03101 Eigenvalues --- 0.03707 0.04574 0.04761 0.05064 0.05076 Eigenvalues --- 0.05384 0.05582 0.05741 0.05936 0.06270 Eigenvalues --- 0.06390 0.06579 0.07137 0.07356 0.07450 Eigenvalues --- 0.07470 0.07945 0.09226 0.10007 0.10498 Eigenvalues --- 0.10582 0.11120 0.11573 0.13462 0.14976 Eigenvalues --- 0.15449 0.15871 0.15965 0.15995 0.16004 Eigenvalues --- 0.16028 0.16033 0.16050 0.16181 0.16300 Eigenvalues --- 0.16659 0.17749 0.19806 0.20387 0.21629 Eigenvalues --- 0.22016 0.23349 0.25161 0.25313 0.26084 Eigenvalues --- 0.26282 0.27483 0.27606 0.29007 0.32437 Eigenvalues --- 0.34204 0.34240 0.34324 0.34341 0.34490 Eigenvalues --- 0.34586 0.34608 0.34645 0.34712 0.34817 Eigenvalues --- 0.34831 0.34995 0.35395 0.36511 0.38862 Eigenvalues --- 0.39614 0.40108 0.40426 0.41518 0.42041 Eigenvalues --- 0.42882 0.46569 0.51172 0.51261 0.51454 Eigenvalues --- 0.59428 0.66086 0.978671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.313 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.98337 -0.07265 0.08928 Cosine: 0.977 > 0.500 Length: 1.005 GDIIS step was calculated using 3 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04588214 RMS(Int)= 0.00254431 Iteration 2 RMS(Cart)= 0.00285932 RMS(Int)= 0.00020766 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00020756 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020756 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93207 0.00017 0.00003 0.00015 0.00018 2.93225 R2 2.91437 -0.00023 -0.00063 0.00184 0.00121 2.91558 R3 2.73621 -0.00042 0.00007 -0.00163 -0.00156 2.73465 R4 2.07369 -0.00152 -0.00037 -0.00106 -0.00143 2.07226 R5 2.90756 0.00001 -0.00062 0.00281 0.00219 2.90974 R6 2.69914 -0.00005 -0.00002 -0.00034 -0.00036 2.69878 R7 2.07543 -0.00018 -0.00003 -0.00043 -0.00047 2.07496 R8 2.68009 0.00219 -0.00003 0.00365 0.00362 2.68372 R9 2.62453 -0.00069 0.00012 -0.00006 0.00006 2.62459 R10 2.08706 -0.00026 0.00002 -0.00040 -0.00038 2.08668 R11 2.69450 0.00008 0.00046 -0.00110 -0.00064 2.69386 R12 2.91307 0.00066 0.00032 0.00190 0.00222 2.91528 R13 2.70171 -0.00059 -0.00001 -0.00124 -0.00124 2.70047 R14 2.07847 0.00010 0.00001 0.00003 0.00004 2.07851 R15 2.89573 0.00040 0.00043 0.00025 0.00068 2.89641 R16 2.07693 -0.00005 -0.00003 0.00001 -0.00002 2.07691 R17 2.59341 0.00139 0.00009 0.00166 0.00175 2.59515 R18 1.91879 -0.00064 0.00004 -0.00087 -0.00084 1.91795 R19 2.31643 -0.00177 -0.00004 -0.00180 -0.00184 2.31459 R20 2.87278 0.00073 0.00019 0.00074 0.00093 2.87371 R21 1.83218 -0.00007 -0.00005 0.00010 0.00005 1.83223 R22 1.83245 0.00002 -0.00006 0.00016 0.00010 1.83255 R23 2.69134 0.00020 -0.00031 0.00101 0.00070 2.69204 R24 2.68890 -0.00080 0.00026 -0.00277 -0.00251 2.68639 R25 2.08294 0.00017 -0.00004 0.00079 0.00075 2.08369 R26 2.07129 0.00008 -0.00010 0.00032 0.00022 2.07151 R27 1.83059 0.00013 0.00003 0.00008 0.00011 1.83070 R28 2.06129 -0.00001 0.00004 -0.00066 -0.00062 2.06067 R29 2.06848 0.00019 0.00019 -0.00027 -0.00008 2.06840 R30 2.07120 -0.00028 -0.00029 0.00166 0.00136 2.07257 R31 2.06408 -0.00011 -0.00006 -0.00007 -0.00013 2.06395 R32 2.08053 -0.00013 0.00009 -0.00072 -0.00063 2.07990 R33 2.06772 -0.00002 -0.00001 -0.00006 -0.00007 2.06766 A1 1.89352 0.00010 0.00024 0.00279 0.00302 1.89654 A2 1.92014 0.00053 0.00183 -0.00273 -0.00091 1.91923 A3 1.88097 0.00019 -0.00033 0.00481 0.00449 1.88546 A4 1.97691 -0.00027 -0.00128 0.00351 0.00224 1.97915 A5 1.88210 -0.00016 0.00008 -0.00237 -0.00230 1.87980 A6 1.90750 -0.00039 -0.00053 -0.00582 -0.00635 1.90115 A7 1.95675 0.00002 0.00009 -0.00249 -0.00241 1.95433 A8 1.93750 0.00072 0.00029 0.00485 0.00514 1.94264 A9 1.89731 -0.00028 -0.00017 -0.00144 -0.00160 1.89571 A10 1.85157 -0.00066 -0.00054 -0.00129 -0.00182 1.84976 A11 1.88020 0.00013 -0.00011 0.00201 0.00190 1.88209 A12 1.93996 0.00005 0.00044 -0.00174 -0.00130 1.93866 A13 1.93058 0.00001 0.00002 0.00127 0.00129 1.93186 A14 1.89922 -0.00010 -0.00094 0.00091 -0.00004 1.89919 A15 1.90441 0.00017 -0.00048 0.00265 0.00217 1.90658 A16 1.89125 0.00028 0.00048 0.00161 0.00210 1.89335 A17 1.91820 -0.00042 -0.00009 -0.00500 -0.00509 1.91311 A18 1.92010 0.00008 0.00102 -0.00142 -0.00041 1.91970 A19 2.01507 -0.00030 -0.00046 0.00140 0.00093 2.01600 A20 1.96373 0.00033 0.00014 -0.00121 -0.00109 1.96265 A21 1.84345 -0.00027 -0.00128 0.00152 0.00024 1.84369 A22 1.88120 -0.00028 0.00013 -0.00094 -0.00081 1.88038 A23 1.94465 -0.00019 0.00058 -0.00292 -0.00233 1.94232 A24 1.90709 0.00015 0.00011 0.00304 0.00315 1.91024 A25 1.92200 0.00025 0.00029 0.00049 0.00079 1.92279 A26 1.93974 -0.00028 -0.00009 -0.00128 -0.00138 1.93836 A27 1.97960 0.00084 0.00052 -0.00020 0.00032 1.97991 A28 1.81075 -0.00019 0.00007 0.00028 0.00034 1.81110 A29 1.98886 -0.00059 0.00064 -0.00314 -0.00249 1.98636 A30 1.88893 0.00020 -0.00012 0.00026 0.00015 1.88908 A31 1.84178 0.00006 -0.00119 0.00486 0.00367 1.84545 A32 2.25230 0.00048 -0.00048 -0.00988 -0.01188 2.24042 A33 2.02158 -0.00051 0.00069 -0.00592 -0.00676 2.01482 A34 1.99841 -0.00004 -0.00002 0.00067 -0.00092 1.99749 A35 2.10315 -0.00045 0.00018 0.00018 0.00006 2.10321 A36 2.05695 0.00108 -0.00066 -0.00241 -0.00337 2.05358 A37 2.12296 -0.00062 0.00046 0.00293 0.00309 2.12605 A38 1.88573 -0.00034 0.00016 -0.00231 -0.00215 1.88358 A39 1.89519 -0.00054 -0.00016 -0.00185 -0.00201 1.89318 A40 1.99108 -0.00041 -0.00042 0.00156 0.00114 1.99222 A41 1.86587 0.00050 -0.00057 0.00433 0.00376 1.86964 A42 1.88233 0.00004 0.00067 0.00010 0.00076 1.88309 A43 1.94462 -0.00039 0.00010 -0.00413 -0.00402 1.94061 A44 1.94431 -0.00002 0.00025 0.00066 0.00090 1.94520 A45 1.95634 -0.00019 -0.00054 -0.00039 -0.00092 1.95541 A46 1.86994 0.00007 0.00013 -0.00064 -0.00050 1.86944 A47 1.87902 0.00016 0.00047 -0.00052 -0.00005 1.87897 A48 1.88206 0.00002 0.00024 -0.00096 -0.00074 1.88133 A49 1.91160 -0.00010 -0.00116 0.00781 0.00665 1.91825 A50 1.97558 0.00026 0.00138 -0.01294 -0.01157 1.96401 A51 1.91322 -0.00023 -0.00005 0.00344 0.00338 1.91660 A52 1.90586 -0.00025 0.00048 -0.00360 -0.00315 1.90271 A53 1.87520 0.00028 -0.00094 0.00660 0.00567 1.88087 A54 1.85741 -0.00011 -0.00049 0.00065 0.00016 1.85756 A55 1.93667 0.00009 0.00015 0.00029 0.00044 1.93711 A56 1.94413 -0.00025 -0.00021 -0.00056 -0.00077 1.94337 A57 1.90666 0.00005 0.00018 0.00012 0.00030 1.90696 A58 1.91857 0.00005 0.00019 -0.00043 -0.00024 1.91833 A59 1.89993 0.00018 0.00018 -0.00005 0.00012 1.90006 D1 0.88721 0.00002 -0.00040 0.00027 -0.00014 0.88707 D2 -1.18022 0.00036 0.00003 0.00028 0.00031 -1.17992 D3 2.96391 0.00001 -0.00059 0.00029 -0.00031 2.96360 D4 -1.28420 -0.00007 -0.00016 -0.00421 -0.00437 -1.28857 D5 2.93155 0.00028 0.00027 -0.00420 -0.00392 2.92763 D6 0.79250 -0.00007 -0.00035 -0.00418 -0.00453 0.78796 D7 2.92068 -0.00001 -0.00035 0.00151 0.00116 2.92183 D8 0.85325 0.00033 0.00008 0.00152 0.00160 0.85485 D9 -1.28581 -0.00002 -0.00055 0.00153 0.00099 -1.28482 D10 -0.99909 0.00008 -0.00021 0.00658 0.00638 -0.99271 D11 -3.07479 -0.00019 -0.00024 0.00329 0.00306 -3.07174 D12 1.11311 -0.00033 -0.00061 0.00289 0.00228 1.11539 D13 1.13820 0.00066 0.00144 0.00746 0.00891 1.14711 D14 -0.93750 0.00038 0.00141 0.00417 0.00558 -0.93192 D15 -3.03279 0.00025 0.00104 0.00377 0.00481 -3.02798 D16 -3.03183 -0.00011 0.00001 0.00071 0.00073 -3.03110 D17 1.17565 -0.00039 -0.00002 -0.00258 -0.00259 1.17306 D18 -0.91964 -0.00052 -0.00039 -0.00298 -0.00337 -0.92301 D19 -2.52005 -0.00057 -0.01161 -0.05798 -0.06947 -2.58952 D20 0.78992 -0.00000 -0.01600 0.05800 0.04189 0.83181 D21 1.64071 -0.00090 -0.01234 -0.06202 -0.07425 1.56645 D22 -1.33251 -0.00034 -0.01673 0.05396 0.03711 -1.29540 D23 -0.45805 -0.00026 -0.01124 -0.05723 -0.06835 -0.52641 D24 2.85192 0.00031 -0.01563 0.05875 0.04301 2.89492 D25 -0.82107 -0.00010 0.00058 -0.00704 -0.00645 -0.82752 D26 1.30409 -0.00032 0.00053 -0.01033 -0.00980 1.29429 D27 -2.92483 -0.00031 0.00028 -0.00944 -0.00917 -2.93400 D28 1.29654 0.00036 0.00063 -0.00338 -0.00274 1.29380 D29 -2.86148 0.00014 0.00058 -0.00667 -0.00609 -2.86758 D30 -0.80722 0.00016 0.00033 -0.00579 -0.00546 -0.81268 D31 -2.90782 0.00014 0.00081 -0.00507 -0.00426 -2.91208 D32 -0.78266 -0.00008 0.00076 -0.00836 -0.00761 -0.79027 D33 1.27160 -0.00006 0.00051 -0.00748 -0.00697 1.26463 D34 -1.14078 -0.00006 -0.00115 0.00385 0.00269 -1.13808 D35 3.01248 -0.00008 -0.00108 0.00488 0.00381 3.01628 D36 0.97338 0.00011 -0.00086 0.00414 0.00327 0.97665 D37 1.09501 0.00004 0.00045 -0.00674 -0.00629 1.08872 D38 -3.10765 0.00009 -0.00039 -0.00389 -0.00427 -3.11191 D39 -1.00899 0.00010 0.00109 -0.00760 -0.00651 -1.01550 D40 -3.04951 0.00005 0.00130 -0.01031 -0.00902 -3.05853 D41 1.13350 -0.00006 0.00153 -0.01333 -0.01180 1.12170 D42 -0.96397 0.00024 0.00074 -0.00737 -0.00663 -0.97061 D43 -0.98990 0.00008 -0.00025 -0.00154 -0.00178 -0.99168 D44 1.27783 -0.00026 0.00102 -0.00721 -0.00619 1.27164 D45 -3.01614 0.00009 -0.00011 -0.00140 -0.00151 -3.01764 D46 0.82998 0.00034 -0.00005 0.00865 0.00860 0.83858 D47 -1.43288 -0.00007 -0.00126 0.01281 0.01155 -1.42132 D48 2.80750 0.00007 -0.00008 0.00846 0.00837 2.81587 D49 -1.23663 0.00059 0.00110 0.00952 0.01062 -1.22601 D50 2.78370 0.00018 -0.00011 0.01368 0.01357 2.79727 D51 0.74089 0.00033 0.00107 0.00932 0.01039 0.75128 D52 2.91878 0.00029 0.00026 0.00875 0.00902 2.92780 D53 0.65593 -0.00012 -0.00094 0.01291 0.01197 0.66790 D54 -1.38688 0.00003 0.00023 0.00856 0.00879 -1.37810 D55 -2.91254 -0.00020 0.00298 -0.00585 -0.00287 -2.91541 D56 -0.77512 -0.00008 0.00264 -0.00804 -0.00540 -0.78051 D57 1.34400 0.00016 0.00339 -0.00582 -0.00243 1.34157 D58 1.07490 -0.00011 -0.00132 -0.02288 -0.02421 1.05070 D59 -3.11558 0.00016 -0.00098 -0.01969 -0.02067 -3.13625 D60 -1.06804 0.00004 -0.00036 -0.02273 -0.02308 -1.09112 D61 -2.96554 -0.00027 -0.00039 -0.02773 -0.02813 -2.99367 D62 -0.87284 -0.00000 -0.00005 -0.02454 -0.02459 -0.89743 D63 1.17470 -0.00012 0.00058 -0.02758 -0.02700 1.14770 D64 -0.89562 -0.00032 -0.00095 -0.02597 -0.02693 -0.92255 D65 1.19708 -0.00005 -0.00061 -0.02278 -0.02339 1.17369 D66 -3.03856 -0.00017 0.00001 -0.02582 -0.02580 -3.06437 D67 -3.02265 0.00028 -0.00710 0.08380 0.07673 -2.94591 D68 0.10189 0.00091 -0.00850 0.13025 0.12173 0.22362 D69 -0.04759 -0.00032 -0.00276 -0.03142 -0.03416 -0.08175 D70 3.07694 0.00031 -0.00416 0.01503 0.01083 3.08778 D71 2.86268 0.00023 0.00551 0.04622 0.05171 2.91439 D72 -1.33952 -0.00009 0.00494 0.05422 0.05916 -1.28037 D73 0.75247 0.00037 0.00380 0.05958 0.06336 0.81582 D74 -0.29617 0.00087 0.00408 0.09320 0.09730 -0.19887 D75 1.78481 0.00055 0.00351 0.10121 0.10474 1.88955 D76 -2.40638 0.00100 0.00237 0.10657 0.10894 -2.29744 D77 3.04790 0.00029 0.00334 -0.02906 -0.02572 3.02219 D78 0.97546 0.00026 0.00334 -0.02975 -0.02641 0.94905 D79 -1.14432 0.00014 0.00316 -0.02950 -0.02634 -1.17066 D80 -3.08089 0.00020 -0.00184 0.02736 0.02552 -3.05537 D81 1.14989 -0.00013 -0.00244 0.02427 0.02183 1.17172 D82 -0.94527 -0.00007 -0.00241 0.02490 0.02249 -0.92278 Item Value Threshold Converged? Maximum Force 0.002195 0.002500 YES RMS Force 0.000424 0.001667 YES Maximum Displacement 0.303672 0.010000 NO RMS Displacement 0.045950 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551678 0.000000 3 C 1.542860 2.514029 0.000000 4 O 2.438319 2.872123 1.420161 0.000000 5 C 2.562558 1.539769 2.900240 2.447976 0.000000 6 C 2.944228 2.562254 2.406787 1.425528 1.542702 7 N 1.447112 2.456653 2.499550 2.989725 3.111549 8 C 2.539113 3.737032 3.410562 4.050855 4.483410 9 O 3.622276 4.672998 4.381087 4.753231 5.178149 10 O 2.461211 1.428131 3.000096 3.521695 2.370963 11 O 3.026712 2.366239 3.589582 2.994902 1.429025 12 O 2.385711 3.732596 1.388875 2.279543 4.172370 13 C 3.844421 3.310118 3.092498 2.473796 2.576487 14 O 4.786298 4.566271 3.662903 2.851687 3.775784 15 C 2.997758 4.338251 3.778303 4.808895 5.403548 16 C 3.701812 4.874732 2.361579 2.801564 5.079053 17 H 1.096592 2.159506 2.147550 3.357153 3.481356 18 H 2.168211 1.098021 3.457442 3.814770 2.147613 19 H 2.173129 2.770480 1.104224 2.070973 3.253680 20 H 3.485364 2.147702 3.834081 3.377001 1.099900 21 H 3.844408 3.471808 3.283542 1.996444 2.156161 22 H 2.094302 2.643569 2.892776 2.884695 2.790396 23 H 2.658515 1.957494 3.399918 4.203379 3.221243 24 H 3.791775 3.214161 4.059465 3.145371 1.964848 25 H 4.531827 3.648018 4.044249 3.391595 2.732662 26 H 3.563521 3.093575 2.867259 2.784131 2.891951 27 H 5.447655 5.171258 4.321072 3.710393 4.500413 28 H 4.057856 5.346917 4.826536 5.793293 6.384399 29 H 3.064138 4.559061 3.395517 4.517129 5.557041 30 H 2.897412 4.020481 3.917271 5.075727 5.307487 31 H 4.402970 5.727135 3.261534 3.787928 6.036347 32 H 4.017842 5.018836 2.615806 3.176096 5.287188 33 H 4.128112 5.128072 2.712070 2.560252 5.000199 6 7 8 9 10 6 C 0.000000 7 N 3.629383 0.000000 8 C 4.908077 1.373297 0.000000 9 O 5.603430 2.256950 1.224827 0.000000 10 O 3.034547 3.706031 4.879705 5.930999 0.000000 11 O 2.454118 2.870231 4.115012 4.498230 3.576350 12 O 3.591742 2.826918 3.189502 4.058498 4.274539 13 C 1.532712 4.865182 6.123406 6.951123 3.079393 14 O 2.377615 5.705816 6.849126 7.600934 4.403292 15 C 5.751754 2.477396 1.520700 2.403432 5.152685 16 C 4.112772 4.200788 4.518205 5.253225 5.211173 17 H 3.890186 2.079940 2.711852 3.920692 2.616166 18 H 3.479251 2.584281 3.723870 4.552212 2.091187 19 H 2.666220 3.429202 4.330914 5.386117 2.687729 20 H 2.172479 4.116480 5.482385 6.174196 2.479707 21 H 1.099052 4.240685 5.465805 5.967752 4.055377 22 H 3.349551 1.014938 2.017360 2.420003 4.029491 23 H 3.922519 3.889029 4.880718 5.998402 0.969574 24 H 2.511263 3.590932 4.767924 5.008758 4.308458 25 H 2.145583 5.505445 6.831946 7.624890 3.305918 26 H 2.182977 4.811102 6.011189 6.978696 2.479332 27 H 3.222811 6.488991 7.624613 8.440808 4.759813 28 H 6.766540 3.350495 2.124861 2.508088 6.195122 29 H 5.621268 2.868333 2.155015 3.043139 5.220906 30 H 5.828229 2.732304 2.189405 3.193923 4.645424 31 H 5.150088 4.702130 4.708054 5.335042 6.113657 32 H 4.262249 4.822350 5.261510 6.127152 5.046340 33 H 3.831088 4.502249 4.941431 5.520715 5.560119 11 12 13 14 15 11 O 0.000000 12 O 4.593324 0.000000 13 C 3.799761 4.288050 0.000000 14 O 4.788246 4.538667 1.421576 0.000000 15 C 5.336467 3.314903 6.724026 7.433442 0.000000 16 C 5.597386 1.424566 4.504537 4.313157 4.565728 17 H 4.023733 2.675448 4.540490 5.484816 2.589656 18 H 2.464795 4.529148 4.302559 5.594689 4.374093 19 H 4.263606 2.048626 2.760859 3.336041 4.442478 20 H 2.082236 5.168571 2.673492 3.973998 6.350635 21 H 2.572372 4.273330 2.114441 2.507730 6.478218 22 H 2.149584 3.337835 4.762948 5.570112 3.376339 23 H 4.276983 4.501936 3.961768 5.223535 4.899363 24 H 0.969743 4.998438 3.856910 4.644506 6.064083 25 H 3.935720 5.310693 1.102641 2.093616 7.503628 26 H 4.254644 4.076223 1.096195 2.095687 6.378487 27 H 5.622367 5.172957 1.948035 0.968765 8.090594 28 H 6.174891 4.234752 7.790548 8.470524 1.090459 29 H 5.665689 2.627334 6.463202 7.010085 1.094553 30 H 5.402846 3.748636 6.662109 7.517936 1.096756 31 H 6.434683 2.025454 5.596426 5.367655 4.560642 32 H 6.049322 2.089011 4.274718 4.023211 5.150037 33 H 5.423730 2.088381 4.280427 3.853967 5.274969 16 17 18 19 20 16 C 0.000000 17 H 3.974545 0.000000 18 H 5.782981 2.565667 0.000000 19 H 2.600224 2.425352 3.799714 0.000000 20 H 6.000954 4.264371 2.533632 3.963637 0.000000 21 H 4.640528 4.861387 4.244527 3.655769 2.612666 22 H 4.576977 2.961781 2.723605 3.883536 3.797045 23 H 5.505457 2.406822 2.311423 3.037316 3.364989 24 H 5.828488 4.843465 3.416110 4.739230 2.440427 25 H 5.600898 5.227392 4.482251 3.727130 2.376891 26 H 4.348086 4.021382 4.121460 2.198081 3.006595 27 H 4.834295 6.026608 6.205272 3.781613 4.556831 28 H 5.382901 3.653209 5.268148 5.511262 7.331333 29 H 3.708512 2.638488 4.841135 3.970375 6.537687 30 H 5.041950 2.179701 3.949936 4.383917 6.135483 31 H 1.092195 4.531415 6.552837 3.547995 7.000050 32 H 1.100636 4.150232 6.002207 2.365730 6.081739 33 H 1.094156 4.636751 6.062128 3.062691 5.902655 21 22 23 24 25 21 H 0.000000 22 H 3.730173 0.000000 23 H 4.966532 4.400025 0.000000 24 H 2.199460 2.751291 5.092667 0.000000 25 H 2.463441 5.309275 4.226177 3.925893 0.000000 26 H 3.046186 4.931511 3.225053 4.529811 1.768817 27 H 3.423296 6.428590 5.519758 5.518042 2.378645 28 H 7.433863 4.131815 5.899020 6.876993 8.566697 29 H 6.368079 3.765517 5.007948 6.321946 7.349212 30 H 6.668558 3.705374 4.220760 6.235436 7.361424 31 H 5.638105 5.145321 6.304389 6.680132 6.692169 32 H 4.898470 5.264051 5.302597 6.314085 5.367079 33 H 4.115579 4.642133 6.015085 5.472275 5.351176 26 27 28 29 30 26 H 0.000000 27 H 2.296786 0.000000 28 H 7.466431 9.143687 0.000000 29 H 6.074657 7.617727 1.787814 0.000000 30 H 6.187955 8.102627 1.780838 1.770171 0.000000 31 H 5.410592 5.858690 5.207075 3.587237 5.162174 32 H 3.936351 4.343430 6.025640 4.264826 5.435439 33 H 4.384479 4.462174 6.078223 4.524377 5.819420 31 32 33 31 H 0.000000 32 H 1.788117 0.000000 33 H 1.789992 1.785318 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697539 -0.356148 0.722751 2 6 0 -0.282278 -1.546727 0.896488 3 6 0 -0.116183 0.904667 0.364116 4 8 0 -0.891975 0.685354 -0.805032 5 6 0 -1.239138 -1.685075 -0.301914 6 6 0 -1.877599 -0.339612 -0.704438 7 7 0 1.707619 -0.686802 -0.259359 8 6 0 3.014282 -0.267586 -0.312602 9 8 0 3.691148 -0.467707 -1.313604 10 8 0 -1.113037 -1.371720 2.044865 11 8 0 -0.449989 -2.223397 -1.364724 12 8 0 0.763697 1.950901 0.118796 13 6 0 -3.082577 0.055607 0.156397 14 8 0 -3.675237 1.195827 -0.451495 15 6 0 3.588355 0.412365 0.920538 16 6 0 0.127930 3.203159 -0.120038 17 1 0 1.185654 -0.174700 1.687807 18 1 0 0.301827 -2.473646 0.969235 19 1 0 -0.781232 1.160633 1.207622 20 1 0 -2.029739 -2.395568 -0.019194 21 1 0 -2.261987 -0.434390 -1.729708 22 1 0 1.359975 -1.089048 -1.123905 23 1 0 -0.545189 -1.395972 2.830380 24 1 0 -0.948799 -2.137203 -2.191864 25 1 0 -3.779414 -0.798697 0.176397 26 1 0 -2.782299 0.251205 1.192360 27 1 0 -4.389551 1.499855 0.128011 28 1 0 4.670656 0.465322 0.798391 29 1 0 3.175889 1.421763 1.015582 30 1 0 3.359233 -0.131204 1.845152 31 1 0 0.924239 3.948807 -0.172859 32 1 0 -0.556773 3.460831 0.702267 33 1 0 -0.434653 3.191656 -1.058412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7406564 0.3971824 0.3275008 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1298.4792251929 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.235838686 A.U. after 11 cycles Convg = 0.7267D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001791722 RMS 0.000285737 Step number 18 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 3.11D-01 DXMaxT set to 9.33D-01 Eigenvalues --- 0.00199 0.00306 0.00513 0.00567 0.00932 Eigenvalues --- 0.01125 0.01156 0.01336 0.01356 0.01382 Eigenvalues --- 0.01468 0.01768 0.02627 0.03058 0.03266 Eigenvalues --- 0.03714 0.04550 0.04730 0.05013 0.05069 Eigenvalues --- 0.05397 0.05551 0.05777 0.05939 0.06266 Eigenvalues --- 0.06374 0.06548 0.07123 0.07353 0.07478 Eigenvalues --- 0.07510 0.07882 0.09241 0.10008 0.10496 Eigenvalues --- 0.10570 0.11096 0.11583 0.13501 0.14968 Eigenvalues --- 0.15448 0.15833 0.15954 0.15978 0.16007 Eigenvalues --- 0.16016 0.16038 0.16044 0.16250 0.16327 Eigenvalues --- 0.16809 0.17755 0.19487 0.20396 0.21650 Eigenvalues --- 0.22057 0.23350 0.25154 0.25274 0.26073 Eigenvalues --- 0.26352 0.27480 0.27536 0.28996 0.31855 Eigenvalues --- 0.34217 0.34240 0.34325 0.34339 0.34489 Eigenvalues --- 0.34585 0.34609 0.34641 0.34727 0.34761 Eigenvalues --- 0.34830 0.34991 0.35410 0.36512 0.38603 Eigenvalues --- 0.39465 0.39998 0.40427 0.41458 0.41999 Eigenvalues --- 0.42930 0.46962 0.51177 0.51264 0.51463 Eigenvalues --- 0.59531 0.65566 0.976661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.417 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.03343745 RMS(Int)= 0.00129772 Iteration 2 RMS(Cart)= 0.00142726 RMS(Int)= 0.00003828 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00003822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003822 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93225 -0.00033 0.00000 -0.00129 -0.00129 2.93095 R2 2.91558 -0.00032 0.00000 -0.00029 -0.00029 2.91529 R3 2.73465 0.00066 0.00000 0.00207 0.00207 2.73671 R4 2.07226 -0.00065 0.00000 -0.00138 -0.00138 2.07088 R5 2.90974 -0.00029 0.00000 0.00150 0.00150 2.91125 R6 2.69878 0.00006 0.00000 -0.00094 -0.00094 2.69783 R7 2.07496 -0.00007 0.00000 -0.00033 -0.00033 2.07463 R8 2.68372 0.00128 0.00000 0.00735 0.00735 2.69106 R9 2.62459 -0.00114 0.00000 -0.00437 -0.00437 2.62023 R10 2.08668 -0.00012 0.00000 -0.00089 -0.00089 2.08579 R11 2.69386 0.00005 0.00000 -0.00164 -0.00164 2.69221 R12 2.91528 0.00017 0.00000 0.00215 0.00215 2.91743 R13 2.70047 -0.00014 0.00000 -0.00059 -0.00059 2.69987 R14 2.07851 0.00009 0.00000 0.00027 0.00027 2.07878 R15 2.89641 0.00026 0.00000 0.00186 0.00186 2.89826 R16 2.07691 -0.00002 0.00000 0.00012 0.00012 2.07703 R17 2.59515 0.00179 0.00000 0.00566 0.00566 2.60082 R18 1.91795 -0.00015 0.00000 0.00020 0.00020 1.91816 R19 2.31459 -0.00088 0.00000 -0.00250 -0.00250 2.31209 R20 2.87371 0.00062 0.00000 0.00301 0.00301 2.87672 R21 1.83223 -0.00002 0.00000 0.00004 0.00004 1.83227 R22 1.83255 0.00000 0.00000 0.00004 0.00004 1.83259 R23 2.69204 0.00009 0.00000 0.00162 0.00162 2.69366 R24 2.68639 -0.00011 0.00000 -0.00236 -0.00236 2.68403 R25 2.08369 0.00002 0.00000 0.00055 0.00055 2.08424 R26 2.07151 -0.00010 0.00000 0.00009 0.00009 2.07160 R27 1.83070 -0.00002 0.00000 -0.00004 -0.00004 1.83066 R28 2.06067 0.00012 0.00000 0.00013 0.00013 2.06080 R29 2.06840 0.00011 0.00000 -0.00012 -0.00012 2.06828 R30 2.07257 -0.00028 0.00000 -0.00003 -0.00003 2.07253 R31 2.06395 -0.00006 0.00000 -0.00024 -0.00024 2.06371 R32 2.07990 -0.00004 0.00000 -0.00060 -0.00060 2.07930 R33 2.06766 -0.00005 0.00000 -0.00026 -0.00026 2.06739 A1 1.89654 -0.00014 0.00000 -0.00153 -0.00155 1.89499 A2 1.91923 0.00046 0.00000 0.00097 0.00098 1.92020 A3 1.88546 -0.00000 0.00000 0.00107 0.00107 1.88653 A4 1.97915 -0.00011 0.00000 0.00410 0.00411 1.98326 A5 1.87980 0.00005 0.00000 0.00099 0.00099 1.88079 A6 1.90115 -0.00026 0.00000 -0.00569 -0.00569 1.89546 A7 1.95433 0.00016 0.00000 0.00018 0.00017 1.95450 A8 1.94264 0.00005 0.00000 0.00239 0.00239 1.94503 A9 1.89571 -0.00011 0.00000 -0.00225 -0.00225 1.89346 A10 1.84976 -0.00013 0.00000 0.00075 0.00075 1.85051 A11 1.88209 -0.00009 0.00000 -0.00170 -0.00170 1.88040 A12 1.93866 0.00013 0.00000 0.00060 0.00060 1.93926 A13 1.93186 0.00007 0.00000 -0.00360 -0.00363 1.92824 A14 1.89919 -0.00002 0.00000 0.00546 0.00546 1.90465 A15 1.90658 0.00004 0.00000 0.00125 0.00123 1.90782 A16 1.89335 -0.00018 0.00000 -0.00185 -0.00184 1.89152 A17 1.91311 -0.00003 0.00000 -0.00382 -0.00382 1.90929 A18 1.91970 0.00013 0.00000 0.00265 0.00263 1.92232 A19 2.01600 -0.00049 0.00000 -0.00504 -0.00507 2.01092 A20 1.96265 0.00023 0.00000 0.00049 0.00048 1.96312 A21 1.84369 -0.00029 0.00000 -0.00252 -0.00252 1.84117 A22 1.88038 -0.00005 0.00000 -0.00056 -0.00057 1.87982 A23 1.94232 0.00002 0.00000 -0.00100 -0.00100 1.94132 A24 1.91024 -0.00006 0.00000 0.00182 0.00182 1.91206 A25 1.92279 0.00016 0.00000 0.00170 0.00170 1.92449 A26 1.93836 -0.00019 0.00000 -0.00177 -0.00178 1.93659 A27 1.97991 0.00058 0.00000 0.00494 0.00495 1.98486 A28 1.81110 -0.00011 0.00000 0.00068 0.00068 1.81178 A29 1.98636 -0.00027 0.00000 -0.00308 -0.00308 1.98329 A30 1.88908 0.00008 0.00000 -0.00127 -0.00126 1.88782 A31 1.84545 -0.00010 0.00000 0.00068 0.00067 1.84612 A32 2.24042 0.00011 0.00000 -0.00577 -0.00605 2.23437 A33 2.01482 0.00009 0.00000 -0.00215 -0.00244 2.01239 A34 1.99749 -0.00025 0.00000 -0.00211 -0.00240 1.99510 A35 2.10321 0.00007 0.00000 0.00041 0.00040 2.10361 A36 2.05358 0.00031 0.00000 -0.00188 -0.00188 2.05169 A37 2.12605 -0.00038 0.00000 0.00129 0.00128 2.12733 A38 1.88358 0.00006 0.00000 -0.00010 -0.00010 1.88348 A39 1.89318 -0.00018 0.00000 -0.00029 -0.00029 1.89289 A40 1.99222 -0.00033 0.00000 -0.00085 -0.00085 1.99137 A41 1.86964 -0.00010 0.00000 0.00204 0.00204 1.87167 A42 1.88309 -0.00016 0.00000 -0.00292 -0.00292 1.88017 A43 1.94061 0.00007 0.00000 -0.00063 -0.00063 1.93998 A44 1.94520 0.00014 0.00000 0.00185 0.00185 1.94706 A45 1.95541 0.00004 0.00000 0.00008 0.00008 1.95550 A46 1.86944 0.00000 0.00000 -0.00056 -0.00056 1.86887 A47 1.87897 0.00017 0.00000 0.00109 0.00109 1.88006 A48 1.88133 -0.00002 0.00000 -0.00196 -0.00197 1.87936 A49 1.91825 0.00048 0.00000 0.00861 0.00862 1.92686 A50 1.96401 -0.00013 0.00000 -0.00968 -0.00969 1.95432 A51 1.91660 -0.00052 0.00000 -0.00340 -0.00340 1.91321 A52 1.90271 0.00008 0.00000 0.00062 0.00059 1.90329 A53 1.88087 0.00010 0.00000 0.00572 0.00574 1.88661 A54 1.85756 -0.00021 0.00000 -0.00061 -0.00061 1.85695 A55 1.93711 -0.00001 0.00000 -0.00043 -0.00043 1.93668 A56 1.94337 -0.00015 0.00000 -0.00186 -0.00186 1.94151 A57 1.90696 0.00011 0.00000 0.00085 0.00085 1.90781 A58 1.91833 0.00009 0.00000 0.00002 0.00002 1.91835 A59 1.90006 0.00016 0.00000 0.00200 0.00200 1.90206 D1 0.88707 0.00004 0.00000 0.00134 0.00134 0.88841 D2 -1.17992 0.00007 0.00000 -0.00132 -0.00132 -1.18124 D3 2.96360 -0.00005 0.00000 -0.00210 -0.00210 2.96150 D4 -1.28857 -0.00003 0.00000 -0.00341 -0.00341 -1.29198 D5 2.92763 -0.00001 0.00000 -0.00608 -0.00607 2.92156 D6 0.78796 -0.00012 0.00000 -0.00686 -0.00686 0.78111 D7 2.92183 0.00002 0.00000 0.00227 0.00227 2.92411 D8 0.85485 0.00005 0.00000 -0.00039 -0.00039 0.85445 D9 -1.28482 -0.00007 0.00000 -0.00118 -0.00118 -1.28599 D10 -0.99271 -0.00026 0.00000 -0.00811 -0.00811 -1.00081 D11 -3.07174 -0.00006 0.00000 -0.00707 -0.00706 -3.07880 D12 1.11539 -0.00023 0.00000 -0.01432 -0.01432 1.10106 D13 1.14711 0.00015 0.00000 -0.00520 -0.00520 1.14192 D14 -0.93192 0.00035 0.00000 -0.00416 -0.00415 -0.93607 D15 -3.02798 0.00019 0.00000 -0.01140 -0.01141 -3.03939 D16 -3.03110 -0.00021 0.00000 -0.00910 -0.00909 -3.04019 D17 1.17306 -0.00001 0.00000 -0.00806 -0.00805 1.16501 D18 -0.92301 -0.00018 0.00000 -0.01530 -0.01531 -0.93831 D19 -2.58952 -0.00035 0.00000 -0.05027 -0.05026 -2.63978 D20 0.83181 -0.00007 0.00000 -0.00490 -0.00492 0.82688 D21 1.56645 -0.00044 0.00000 -0.05187 -0.05185 1.51460 D22 -1.29540 -0.00016 0.00000 -0.00650 -0.00651 -1.30192 D23 -0.52641 -0.00024 0.00000 -0.05180 -0.05178 -0.57818 D24 2.89492 0.00004 0.00000 -0.00643 -0.00644 2.88848 D25 -0.82752 -0.00002 0.00000 0.00244 0.00244 -0.82508 D26 1.29429 -0.00007 0.00000 -0.00016 -0.00015 1.29413 D27 -2.93400 -0.00005 0.00000 0.00025 0.00026 -2.93374 D28 1.29380 0.00004 0.00000 0.00596 0.00596 1.29976 D29 -2.86758 0.00000 0.00000 0.00336 0.00336 -2.86421 D30 -0.81268 0.00002 0.00000 0.00377 0.00378 -0.80890 D31 -2.91208 0.00008 0.00000 0.00620 0.00620 -2.90588 D32 -0.79027 0.00004 0.00000 0.00360 0.00360 -0.78667 D33 1.26463 0.00005 0.00000 0.00401 0.00401 1.26864 D34 -1.13808 0.00003 0.00000 -0.00100 -0.00100 -1.13909 D35 3.01628 -0.00011 0.00000 -0.00309 -0.00309 3.01320 D36 0.97665 0.00001 0.00000 -0.00181 -0.00181 0.97484 D37 1.08872 0.00036 0.00000 0.01202 0.01201 1.10073 D38 -3.11191 0.00025 0.00000 0.01540 0.01540 -3.09651 D39 -1.01550 0.00028 0.00000 0.01524 0.01523 -1.00026 D40 -3.05853 0.00005 0.00000 0.00487 0.00485 -3.05368 D41 1.12170 0.00009 0.00000 0.00711 0.00711 1.12882 D42 -0.97061 0.00016 0.00000 0.01132 0.01133 -0.95928 D43 -0.99168 -0.00002 0.00000 -0.00771 -0.00770 -0.99938 D44 1.27164 -0.00006 0.00000 -0.00929 -0.00929 1.26235 D45 -3.01764 0.00003 0.00000 -0.00579 -0.00578 -3.02342 D46 0.83858 0.00016 0.00000 0.00141 0.00142 0.84000 D47 -1.42132 -0.00025 0.00000 -0.00125 -0.00124 -1.42257 D48 2.81587 -0.00002 0.00000 0.00059 0.00059 2.81646 D49 -1.22601 0.00037 0.00000 0.00496 0.00497 -1.22104 D50 2.79727 -0.00003 0.00000 0.00231 0.00231 2.79958 D51 0.75128 0.00019 0.00000 0.00414 0.00414 0.75542 D52 2.92780 0.00020 0.00000 0.00224 0.00225 2.93005 D53 0.66790 -0.00021 0.00000 -0.00041 -0.00041 0.66748 D54 -1.37810 0.00002 0.00000 0.00142 0.00142 -1.37667 D55 -2.91541 -0.00012 0.00000 0.01189 0.01189 -2.90352 D56 -0.78051 -0.00003 0.00000 0.01030 0.01029 -0.77022 D57 1.34157 0.00001 0.00000 0.01309 0.01309 1.35466 D58 1.05070 -0.00000 0.00000 -0.02775 -0.02774 1.02296 D59 -3.13625 0.00003 0.00000 -0.02602 -0.02602 3.12092 D60 -1.09112 -0.00003 0.00000 -0.02881 -0.02880 -1.11992 D61 -2.99367 0.00001 0.00000 -0.02855 -0.02856 -3.02223 D62 -0.89743 0.00004 0.00000 -0.02682 -0.02683 -0.92427 D63 1.14770 -0.00001 0.00000 -0.02961 -0.02962 1.11808 D64 -0.92255 -0.00010 0.00000 -0.03139 -0.03139 -0.95394 D65 1.17369 -0.00007 0.00000 -0.02967 -0.02967 1.14402 D66 -3.06437 -0.00012 0.00000 -0.03245 -0.03245 -3.09682 D67 -2.94591 0.00021 0.00000 0.03877 0.03876 -2.90715 D68 0.22362 -0.00004 0.00000 0.04589 0.04588 0.26949 D69 -0.08175 -0.00002 0.00000 -0.00622 -0.00620 -0.08795 D70 3.08778 -0.00028 0.00000 0.00090 0.00091 3.08869 D71 2.91439 0.00057 0.00000 0.06779 0.06780 2.98219 D72 -1.28037 0.00020 0.00000 0.06746 0.06746 -1.21290 D73 0.81582 0.00057 0.00000 0.07426 0.07424 0.89007 D74 -0.19887 0.00031 0.00000 0.07502 0.07504 -0.12384 D75 1.88955 -0.00006 0.00000 0.07469 0.07470 1.96425 D76 -2.29744 0.00030 0.00000 0.08150 0.08148 -2.21597 D77 3.02219 0.00033 0.00000 0.03607 0.03607 3.05826 D78 0.94905 0.00032 0.00000 0.03564 0.03564 0.98469 D79 -1.17066 0.00022 0.00000 0.03467 0.03467 -1.13599 D80 -3.05537 -0.00015 0.00000 -0.00595 -0.00595 -3.06132 D81 1.17172 0.00002 0.00000 -0.00468 -0.00468 1.16704 D82 -0.92278 -0.00011 0.00000 -0.00531 -0.00530 -0.92808 Item Value Threshold Converged? Maximum Force 0.001792 0.002500 YES RMS Force 0.000286 0.001667 YES Maximum Displacement 0.235382 0.010000 NO RMS Displacement 0.033497 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550994 0.000000 3 C 1.542705 2.511949 0.000000 4 O 2.438267 2.872405 1.424049 0.000000 5 C 2.562796 1.540565 2.899002 2.446737 0.000000 6 C 2.944725 2.564269 2.405476 1.424658 1.543838 7 N 1.448205 2.457802 2.503685 2.989996 3.115292 8 C 2.539056 3.749797 3.390324 4.023292 4.489126 9 O 3.619697 4.686301 4.353568 4.713150 5.182430 10 O 2.462232 1.427631 3.000641 3.528629 2.371888 11 O 3.024286 2.364387 3.588052 2.989667 1.428712 12 O 2.388385 3.731977 1.386565 2.279346 4.172592 13 C 3.844300 3.310539 3.089856 2.477918 2.575675 14 O 4.769010 4.557543 3.637996 2.843957 3.778031 15 C 2.998386 4.351776 3.755727 4.783367 5.409628 16 C 3.703640 4.871028 2.359722 2.803453 5.076225 17 H 1.095862 2.159177 2.147626 3.358692 3.481806 18 H 2.165809 1.097846 3.454430 3.811529 2.146908 19 H 2.173555 2.761979 1.103754 2.071250 3.241442 20 H 3.485218 2.148077 3.832181 3.377177 1.100043 21 H 3.845549 3.473130 3.284981 1.996272 2.156258 22 H 2.093825 2.641421 2.898742 2.886004 2.792251 23 H 2.660441 1.957002 3.402237 4.211203 3.221944 24 H 3.784357 3.211679 4.051359 3.131591 1.964391 25 H 4.544139 3.665008 4.048787 3.392842 2.739712 26 H 3.562688 3.080111 2.875633 2.801175 2.876442 27 H 5.433923 5.163147 4.302482 3.709049 4.500891 28 H 4.062881 5.382627 4.779707 5.738020 6.400877 29 H 3.001973 4.498633 3.317553 4.452471 5.501711 30 H 2.959392 4.086301 3.977716 5.124801 5.364543 31 H 4.407733 5.726840 3.260615 3.777820 6.029804 32 H 4.024069 5.024626 2.628362 3.207097 5.302658 33 H 4.119323 5.107559 2.693781 2.541706 4.978299 6 7 8 9 10 6 C 0.000000 7 N 3.632913 0.000000 8 C 4.895962 1.376293 0.000000 9 O 5.583166 2.258728 1.223503 0.000000 10 O 3.040586 3.707335 4.890693 5.942121 0.000000 11 O 2.453982 2.871177 4.122082 4.506644 3.574574 12 O 3.587897 2.838882 3.164639 4.024568 4.272468 13 C 1.533695 4.868293 6.111246 6.930819 3.084383 14 O 2.379224 5.696803 6.812187 7.555243 4.395474 15 C 5.739913 2.479891 1.522295 2.404598 5.165009 16 C 4.105595 4.214545 4.492866 5.215371 5.204014 17 H 3.891725 2.076222 2.714175 3.921595 2.618469 18 H 3.479518 2.580498 3.747242 4.580304 2.091039 19 H 2.654046 3.433111 4.318501 5.365482 2.681970 20 H 2.174924 4.119681 5.492619 6.185123 2.478969 21 H 1.099115 4.245260 5.452359 5.944393 4.060033 22 H 3.353728 1.015045 2.018598 2.420653 4.028251 23 H 3.928658 3.889198 4.896170 6.015125 0.969597 24 H 2.506498 3.585528 4.760850 4.999642 4.308070 25 H 2.144461 5.516783 6.833827 7.617762 3.333468 26 H 2.183430 4.813053 6.003819 6.964555 2.465684 27 H 3.224813 6.482587 7.591877 8.399002 4.752318 28 H 6.741789 3.357467 2.124839 2.503088 6.230675 29 H 5.554697 2.849245 2.162612 3.074397 5.144783 30 H 5.886489 2.750022 2.183962 3.167903 4.726365 31 H 5.135837 4.711009 4.675180 5.282113 6.116234 32 H 4.282815 4.836972 5.234439 6.089701 5.048315 33 H 3.799061 4.516096 4.922490 5.492220 5.530359 11 12 13 14 15 11 O 0.000000 12 O 4.596791 0.000000 13 C 3.799276 4.279379 0.000000 14 O 4.795170 4.502633 1.420330 0.000000 15 C 5.343645 3.280926 6.710625 7.387440 0.000000 16 C 5.600936 1.425424 4.488473 4.265712 4.528923 17 H 4.020310 2.676037 4.542244 5.464567 2.594249 18 H 2.459285 4.529125 4.302970 5.588328 4.400004 19 H 4.253022 2.048119 2.745616 3.294978 4.430290 20 H 2.083276 5.167102 2.673179 3.982723 6.361260 21 H 2.572467 4.273801 2.115850 2.525243 6.465389 22 H 2.148478 3.353480 4.766743 5.569615 3.378220 23 H 4.274086 4.501786 3.967673 5.213313 4.918107 24 H 0.969765 4.993268 3.855085 4.654874 6.058211 25 H 3.937679 5.307486 1.102931 2.094042 7.508270 26 H 4.242051 4.082360 1.096242 2.094691 6.371643 27 H 5.626968 5.142671 1.947653 0.968741 8.048967 28 H 6.195007 4.152047 7.764039 8.395195 1.090530 29 H 5.631351 2.562235 6.381298 6.902344 1.094489 30 H 5.436290 3.796199 6.732742 7.561602 1.096738 31 H 6.428703 2.025643 5.580088 5.316120 4.522961 32 H 6.068854 2.089213 4.288073 4.006850 5.102989 33 H 5.417124 2.087728 4.231112 3.775559 5.246634 16 17 18 19 20 16 C 0.000000 17 H 3.974651 0.000000 18 H 5.780591 2.564106 0.000000 19 H 2.595119 2.432168 3.792682 0.000000 20 H 5.994954 4.264635 2.534120 3.949268 0.000000 21 H 4.639531 4.863073 4.243236 3.646241 2.613605 22 H 4.596168 2.957410 2.713823 3.885698 3.797994 23 H 5.500645 2.410792 2.310701 3.038174 3.363847 24 H 5.823833 4.835840 3.411853 4.722854 2.446309 25 H 5.585741 5.245102 4.500059 3.722221 2.387433 26 H 4.352564 4.023373 4.106079 2.198199 2.983070 27 H 4.792007 6.010432 6.199067 3.748026 4.561513 28 H 5.281667 3.671026 5.334647 5.478753 7.360462 29 H 3.651994 2.565202 4.795934 3.888796 6.478746 30 H 5.090002 2.257843 4.004280 4.465864 6.196814 31 H 1.092070 4.541619 6.553612 3.555621 6.992282 32 H 1.100316 4.147639 6.006436 2.376179 6.094668 33 H 1.094017 4.627148 6.045909 3.029516 5.874563 21 22 23 24 25 21 H 0.000000 22 H 3.735966 0.000000 23 H 4.971325 4.397057 0.000000 24 H 2.194690 2.744662 5.090961 0.000000 25 H 2.450315 5.316688 4.255223 3.922811 0.000000 26 H 3.047784 4.932105 3.216305 4.517990 1.768721 27 H 3.436487 6.429277 5.510507 5.525796 2.378285 28 H 7.403006 4.135836 5.949608 6.874685 8.566885 29 H 6.312216 3.754992 4.933826 6.281213 7.280221 30 H 6.719013 3.715649 4.306146 6.260196 7.448062 31 H 5.623789 5.154380 6.313202 6.661277 6.676464 32 H 4.927710 5.288508 5.301184 6.330510 5.381782 33 H 4.093471 4.662823 5.989646 5.457671 5.298425 26 27 28 29 30 26 H 0.000000 27 H 2.298334 0.000000 28 H 7.451204 9.073328 0.000000 29 H 5.993932 7.509361 1.785683 0.000000 30 H 6.267618 8.155265 1.781253 1.773803 0.000000 31 H 5.421804 5.815438 5.088287 3.556615 5.207437 32 H 3.966624 4.329704 5.919049 4.176773 5.482126 33 H 4.356255 4.387895 5.988547 4.484041 5.866010 31 32 33 31 H 0.000000 32 H 1.788296 0.000000 33 H 1.789786 1.786220 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692543 -0.375055 0.728273 2 6 0 -0.301797 -1.552867 0.900407 3 6 0 -0.106470 0.893412 0.364260 4 8 0 -0.872505 0.677946 -0.816705 5 6 0 -1.255029 -1.683425 -0.302774 6 6 0 -1.873746 -0.330451 -0.715188 7 7 0 1.707378 -0.721205 -0.245168 8 6 0 3.005364 -0.268795 -0.314018 9 8 0 3.675075 -0.452854 -1.321277 10 8 0 -1.134870 -1.369498 2.045175 11 8 0 -0.464541 -2.233885 -1.357923 12 8 0 0.777636 1.935053 0.127823 13 6 0 -3.079003 0.080526 0.139606 14 8 0 -3.634566 1.247409 -0.449521 15 6 0 3.577776 0.418573 0.917749 16 6 0 0.147019 3.191449 -0.108029 17 1 0 1.180115 -0.197512 1.693501 18 1 0 0.272704 -2.485440 0.974731 19 1 0 -0.782626 1.150619 1.197886 20 1 0 -2.055318 -2.383642 -0.021120 21 1 0 -2.254365 -0.426471 -1.741816 22 1 0 1.360117 -1.127461 -1.108118 23 1 0 -0.570480 -1.401262 2.832940 24 1 0 -0.952120 -2.135162 -2.190368 25 1 0 -3.796269 -0.757299 0.133585 26 1 0 -2.786008 0.246011 1.182925 27 1 0 -4.350999 1.555372 0.125233 28 1 0 4.645979 0.561337 0.750971 29 1 0 3.096737 1.389683 1.070898 30 1 0 3.434020 -0.179721 1.825611 31 1 0 0.948956 3.928043 -0.191351 32 1 0 -0.512183 3.464446 0.729600 33 1 0 -0.439680 3.173323 -1.031245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7389576 0.3994406 0.3288810 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1299.3304221519 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.236027435 A.U. after 12 cycles Convg = 0.4792D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000411510 RMS 0.000125296 Step number 19 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 2.43D-01 DXMaxT set to 9.33D-01 Eigenvalues --- 0.00196 0.00297 0.00470 0.00536 0.00942 Eigenvalues --- 0.01080 0.01156 0.01334 0.01356 0.01391 Eigenvalues --- 0.01470 0.01822 0.02685 0.03112 0.03264 Eigenvalues --- 0.03727 0.04555 0.04763 0.05002 0.05076 Eigenvalues --- 0.05392 0.05561 0.05855 0.05964 0.06253 Eigenvalues --- 0.06402 0.06538 0.07119 0.07346 0.07483 Eigenvalues --- 0.07538 0.07885 0.09289 0.10020 0.10501 Eigenvalues --- 0.10583 0.11104 0.11626 0.13508 0.14946 Eigenvalues --- 0.15418 0.15850 0.15946 0.15973 0.16003 Eigenvalues --- 0.16021 0.16043 0.16060 0.16235 0.16307 Eigenvalues --- 0.16866 0.17740 0.19615 0.20400 0.21648 Eigenvalues --- 0.22086 0.23393 0.25154 0.25254 0.26086 Eigenvalues --- 0.26361 0.27456 0.27540 0.28981 0.31936 Eigenvalues --- 0.34219 0.34240 0.34326 0.34346 0.34492 Eigenvalues --- 0.34592 0.34624 0.34641 0.34727 0.34827 Eigenvalues --- 0.34877 0.35001 0.35407 0.36522 0.38735 Eigenvalues --- 0.39588 0.40181 0.40426 0.41520 0.42041 Eigenvalues --- 0.43181 0.46982 0.51178 0.51266 0.51464 Eigenvalues --- 0.59539 0.65490 0.980911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.089 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.18463 -0.14450 -0.07237 0.01194 0.02030 Cosine: 0.830 > 0.500 Length: 1.094 GDIIS step was calculated using 5 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01349473 RMS(Int)= 0.00019666 Iteration 2 RMS(Cart)= 0.00020579 RMS(Int)= 0.00001988 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001988 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93095 -0.00008 -0.00020 0.00020 0.00000 2.93096 R2 2.91529 -0.00038 -0.00009 -0.00100 -0.00109 2.91420 R3 2.73671 0.00025 0.00043 0.00035 0.00079 2.73750 R4 2.07088 0.00018 -0.00049 0.00077 0.00028 2.07116 R5 2.91125 -0.00039 0.00010 -0.00045 -0.00035 2.91090 R6 2.69783 0.00018 -0.00026 0.00036 0.00010 2.69793 R7 2.07463 0.00009 -0.00007 0.00020 0.00013 2.07476 R8 2.69106 -0.00006 0.00172 0.00060 0.00231 2.69337 R9 2.62023 0.00000 -0.00096 0.00023 -0.00074 2.61949 R10 2.08579 -0.00000 -0.00023 -0.00009 -0.00032 2.08547 R11 2.69221 -0.00001 -0.00012 -0.00127 -0.00140 2.69082 R12 2.91743 -0.00019 0.00059 -0.00091 -0.00033 2.91710 R13 2.69987 0.00014 -0.00036 0.00101 0.00065 2.70052 R14 2.07878 0.00001 0.00009 -0.00011 -0.00003 2.07875 R15 2.89826 -0.00008 0.00048 -0.00018 0.00030 2.89856 R16 2.07703 0.00002 -0.00002 0.00023 0.00021 2.07724 R17 2.60082 0.00023 0.00130 0.00034 0.00164 2.60246 R18 1.91816 -0.00018 0.00004 -0.00044 -0.00040 1.91776 R19 2.31209 0.00038 -0.00065 0.00050 -0.00015 2.31194 R20 2.87672 -0.00019 0.00091 -0.00124 -0.00033 2.87639 R21 1.83227 -0.00001 -0.00001 0.00005 0.00004 1.83231 R22 1.83259 -0.00001 -0.00002 0.00010 0.00008 1.83267 R23 2.69366 -0.00014 0.00026 0.00015 0.00040 2.69406 R24 2.68403 0.00041 -0.00054 0.00075 0.00021 2.68425 R25 2.08424 -0.00009 0.00014 -0.00030 -0.00016 2.08408 R26 2.07160 -0.00008 0.00002 -0.00015 -0.00013 2.07146 R27 1.83066 -0.00002 0.00000 0.00001 0.00001 1.83067 R28 2.06080 0.00011 0.00005 0.00019 0.00024 2.06105 R29 2.06828 -0.00015 -0.00003 -0.00042 -0.00045 2.06783 R30 2.07253 -0.00002 -0.00010 0.00013 0.00002 2.07256 R31 2.06371 -0.00004 -0.00008 -0.00011 -0.00019 2.06352 R32 2.07930 0.00010 -0.00010 0.00014 0.00004 2.07933 R33 2.06739 -0.00009 -0.00007 -0.00024 -0.00032 2.06707 A1 1.89499 -0.00003 -0.00035 0.00071 0.00035 1.89533 A2 1.92020 0.00018 0.00077 -0.00098 -0.00021 1.91999 A3 1.88653 -0.00014 -0.00003 -0.00138 -0.00141 1.88512 A4 1.98326 -0.00017 0.00049 0.00007 0.00056 1.98382 A5 1.88079 0.00011 0.00053 0.00027 0.00080 1.88159 A6 1.89546 0.00004 -0.00142 0.00125 -0.00017 1.89529 A7 1.95450 0.00010 0.00004 0.00111 0.00114 1.95565 A8 1.94503 -0.00027 0.00077 -0.00199 -0.00122 1.94381 A9 1.89346 0.00010 -0.00063 0.00071 0.00007 1.89354 A10 1.85051 0.00014 -0.00018 0.00150 0.00133 1.85183 A11 1.88040 -0.00014 -0.00038 -0.00097 -0.00134 1.87905 A12 1.93926 0.00007 0.00037 -0.00034 0.00003 1.93929 A13 1.92824 -0.00004 -0.00090 -0.00116 -0.00206 1.92617 A14 1.90465 -0.00012 0.00116 0.00009 0.00126 1.90591 A15 1.90782 -0.00012 0.00030 -0.00177 -0.00148 1.90634 A16 1.89152 0.00001 -0.00035 -0.00006 -0.00040 1.89111 A17 1.90929 0.00011 -0.00100 0.00130 0.00029 1.90958 A18 1.92232 0.00016 0.00080 0.00163 0.00242 1.92475 A19 2.01092 -0.00011 -0.00101 -0.00141 -0.00244 2.00848 A20 1.96312 -0.00000 -0.00016 0.00054 0.00036 1.96349 A21 1.84117 -0.00007 -0.00093 0.00016 -0.00077 1.84041 A22 1.87982 0.00007 -0.00015 0.00094 0.00079 1.88061 A23 1.94132 0.00008 0.00008 -0.00050 -0.00042 1.94090 A24 1.91206 -0.00006 0.00051 -0.00029 0.00023 1.91229 A25 1.92449 -0.00002 0.00062 -0.00082 -0.00020 1.92429 A26 1.93659 -0.00003 -0.00040 -0.00148 -0.00188 1.93470 A27 1.98486 0.00005 0.00116 0.00123 0.00239 1.98725 A28 1.81178 -0.00000 0.00010 0.00037 0.00046 1.81224 A29 1.98329 0.00006 -0.00067 0.00039 -0.00027 1.98302 A30 1.88782 0.00001 -0.00014 0.00023 0.00009 1.88791 A31 1.84612 -0.00010 -0.00002 -0.00073 -0.00075 1.84537 A32 2.23437 -0.00003 -0.00101 -0.00040 -0.00127 2.23310 A33 2.01239 0.00019 -0.00076 0.00145 0.00083 2.01322 A34 1.99510 -0.00016 -0.00068 -0.00055 -0.00108 1.99401 A35 2.10361 0.00010 0.00002 -0.00010 -0.00012 2.10350 A36 2.05169 -0.00024 -0.00047 -0.00032 -0.00083 2.05086 A37 2.12733 0.00014 0.00040 0.00014 0.00049 2.12782 A38 1.88348 0.00011 -0.00001 0.00033 0.00032 1.88380 A39 1.89289 -0.00001 -0.00010 0.00002 -0.00008 1.89281 A40 1.99137 -0.00008 -0.00039 0.00011 -0.00028 1.99108 A41 1.87167 -0.00031 0.00033 -0.00082 -0.00049 1.87119 A42 1.88017 -0.00011 -0.00029 -0.00209 -0.00238 1.87779 A43 1.93998 0.00022 -0.00046 0.00242 0.00197 1.94194 A44 1.94706 0.00011 0.00056 -0.00033 0.00022 1.94728 A45 1.95550 0.00010 -0.00002 0.00046 0.00044 1.95593 A46 1.86887 -0.00002 -0.00013 0.00030 0.00017 1.86904 A47 1.88006 -0.00002 0.00040 -0.00073 -0.00033 1.87973 A48 1.87936 0.00009 -0.00038 0.00049 0.00011 1.87947 A49 1.92686 0.00007 0.00131 0.00122 0.00253 1.92940 A50 1.95432 0.00006 -0.00154 -0.00072 -0.00226 1.95207 A51 1.91321 -0.00009 -0.00064 -0.00048 -0.00112 1.91208 A52 1.90329 -0.00007 0.00022 -0.00068 -0.00045 1.90284 A53 1.88661 -0.00006 0.00098 0.00014 0.00112 1.88773 A54 1.85695 -0.00019 -0.00034 -0.00053 -0.00087 1.85608 A55 1.93668 -0.00014 -0.00001 -0.00122 -0.00124 1.93544 A56 1.94151 0.00002 -0.00048 0.00014 -0.00034 1.94117 A57 1.90781 0.00011 0.00024 0.00035 0.00060 1.90841 A58 1.91835 0.00014 0.00014 0.00060 0.00074 1.91908 A59 1.90206 0.00006 0.00044 0.00066 0.00110 1.90315 D1 0.88841 -0.00003 0.00083 -0.00466 -0.00382 0.88459 D2 -1.18124 -0.00010 0.00051 -0.00596 -0.00545 -1.18668 D3 2.96150 -0.00008 -0.00002 -0.00472 -0.00474 2.95676 D4 -1.29198 0.00009 -0.00005 -0.00457 -0.00461 -1.29659 D5 2.92156 0.00002 -0.00037 -0.00587 -0.00624 2.91532 D6 0.78111 0.00004 -0.00090 -0.00464 -0.00554 0.77557 D7 2.92411 0.00002 0.00125 -0.00471 -0.00346 2.92065 D8 0.85445 -0.00005 0.00093 -0.00601 -0.00508 0.84937 D9 -1.28599 -0.00004 0.00040 -0.00477 -0.00438 -1.29037 D10 -1.00081 -0.00007 -0.00172 0.00101 -0.00071 -1.00152 D11 -3.07880 0.00002 -0.00147 0.00172 0.00025 -3.07855 D12 1.10106 -0.00003 -0.00333 0.00076 -0.00257 1.09849 D13 1.14192 0.00002 -0.00066 0.00031 -0.00034 1.14157 D14 -0.93607 0.00011 -0.00041 0.00103 0.00062 -0.93546 D15 -3.03939 0.00006 -0.00227 0.00006 -0.00221 -3.04160 D16 -3.04019 0.00004 -0.00177 0.00211 0.00035 -3.03984 D17 1.16501 0.00013 -0.00153 0.00283 0.00131 1.16631 D18 -0.93831 0.00008 -0.00338 0.00186 -0.00152 -0.93983 D19 -2.63978 0.00005 -0.01379 0.00424 -0.00956 -2.64935 D20 0.82688 0.00009 -0.00607 0.00241 -0.00365 0.82324 D21 1.51460 0.00008 -0.01424 0.00400 -0.01024 1.50436 D22 -1.30192 0.00012 -0.00652 0.00217 -0.00433 -1.30624 D23 -0.57818 0.00002 -0.01423 0.00275 -0.01149 -0.58967 D24 2.88848 0.00005 -0.00651 0.00092 -0.00558 2.88291 D25 -0.82508 0.00009 -0.00009 0.00374 0.00365 -0.82143 D26 1.29413 0.00014 -0.00069 0.00354 0.00285 1.29698 D27 -2.93374 0.00012 -0.00052 0.00313 0.00261 -2.93113 D28 1.29976 -0.00009 0.00077 0.00293 0.00370 1.30346 D29 -2.86421 -0.00004 0.00017 0.00273 0.00289 -2.86132 D30 -0.80890 -0.00006 0.00033 0.00232 0.00266 -0.80625 D31 -2.90588 -0.00000 0.00092 0.00283 0.00375 -2.90213 D32 -0.78667 0.00005 0.00032 0.00263 0.00294 -0.78372 D33 1.26864 0.00003 0.00048 0.00222 0.00271 1.27135 D34 -1.13909 0.00001 -0.00063 -0.00029 -0.00092 -1.14001 D35 3.01320 -0.00004 -0.00101 -0.00145 -0.00246 3.01074 D36 0.97484 0.00001 -0.00065 -0.00099 -0.00164 0.97320 D37 1.10073 0.00019 0.00233 0.00496 0.00729 1.10802 D38 -3.09651 0.00003 0.00300 0.00435 0.00735 -3.08916 D39 -1.00026 0.00029 0.00317 0.00705 0.01022 -0.99004 D40 -3.05368 0.00006 0.00132 0.00533 0.00664 -3.04704 D41 1.12882 0.00017 0.00193 0.00672 0.00864 1.13746 D42 -0.95928 -0.00007 0.00288 0.00421 0.00710 -0.95218 D43 -0.99938 -0.00011 -0.00167 -0.00588 -0.00754 -1.00692 D44 1.26235 -0.00002 -0.00195 -0.00559 -0.00754 1.25481 D45 -3.02342 -0.00011 -0.00137 -0.00567 -0.00703 -3.03046 D46 0.84000 -0.00000 0.00065 0.00137 0.00202 0.84202 D47 -1.42257 -0.00009 -0.00003 0.00064 0.00061 -1.42196 D48 2.81646 -0.00001 0.00048 0.00117 0.00164 2.81810 D49 -1.22104 0.00003 0.00189 0.00115 0.00304 -1.21800 D50 2.79958 -0.00006 0.00121 0.00041 0.00162 2.80120 D51 0.75542 0.00002 0.00172 0.00094 0.00266 0.75808 D52 2.93005 0.00005 0.00070 0.00270 0.00341 2.93346 D53 0.66748 -0.00004 0.00002 0.00197 0.00199 0.66948 D54 -1.37667 0.00003 0.00053 0.00250 0.00303 -1.37364 D55 -2.90352 -0.00003 0.00422 -0.00071 0.00352 -2.90000 D56 -0.77022 -0.00003 0.00347 -0.00023 0.00324 -0.76698 D57 1.35466 -0.00007 0.00460 -0.00150 0.00311 1.35777 D58 1.02296 0.00003 -0.00835 0.00066 -0.00769 1.01527 D59 3.12092 -0.00007 -0.00768 -0.00132 -0.00899 3.11193 D60 -1.11992 -0.00003 -0.00827 -0.00086 -0.00912 -1.12904 D61 -3.02223 0.00008 -0.00847 0.00003 -0.00845 -3.03067 D62 -0.92427 -0.00002 -0.00779 -0.00195 -0.00975 -0.93401 D63 1.11808 0.00002 -0.00838 -0.00149 -0.00988 1.10820 D64 -0.95394 0.00007 -0.00903 0.00005 -0.00898 -0.96292 D65 1.14402 -0.00003 -0.00835 -0.00193 -0.01028 1.13374 D66 -3.09682 0.00000 -0.00894 -0.00147 -0.01041 -3.10723 D67 -2.90715 -0.00023 0.00531 -0.01017 -0.00485 -2.91201 D68 0.26949 -0.00012 0.00840 -0.00106 0.00734 0.27683 D69 -0.08795 -0.00021 -0.00238 -0.00804 -0.01042 -0.09837 D70 3.08869 -0.00010 0.00071 0.00107 0.00177 3.09047 D71 2.98219 0.00011 0.01515 0.01228 0.02742 3.00962 D72 -1.21290 0.00010 0.01491 0.01269 0.02760 -1.18530 D73 0.89007 0.00010 0.01602 0.01323 0.02925 0.91932 D74 -0.12384 0.00023 0.01829 0.02152 0.03981 -0.08403 D75 1.96425 0.00021 0.01805 0.02194 0.03998 2.00424 D76 -2.21597 0.00022 0.01916 0.02247 0.04164 -2.17433 D77 3.05826 0.00014 0.00881 0.02272 0.03153 3.08979 D78 0.98469 0.00020 0.00873 0.02329 0.03201 1.01671 D79 -1.13599 0.00021 0.00851 0.02320 0.03170 -1.10429 D80 -3.06132 -0.00022 -0.00169 -0.01131 -0.01300 -3.07432 D81 1.16704 0.00003 -0.00185 -0.00809 -0.00994 1.15710 D82 -0.92808 -0.00009 -0.00205 -0.00856 -0.01061 -0.93869 Item Value Threshold Converged? Maximum Force 0.000412 0.002500 YES RMS Force 0.000125 0.001667 YES Maximum Displacement 0.078004 0.010000 NO RMS Displacement 0.013500 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550996 0.000000 3 C 1.542129 2.511797 0.000000 4 O 2.437026 2.871065 1.425272 0.000000 5 C 2.563635 1.540382 2.898296 2.444411 0.000000 6 C 2.944460 2.564282 2.404021 1.423920 1.543664 7 N 1.448621 2.457956 2.503995 2.988641 3.119129 8 C 2.539421 3.752348 3.385979 4.017061 4.493491 9 O 3.620553 4.687449 4.353145 4.710637 5.187505 10 O 2.461257 1.427685 3.002765 3.533000 2.372962 11 O 3.026466 2.363818 3.588190 2.985309 1.429056 12 O 2.388657 3.732112 1.386174 2.279700 4.172496 13 C 3.841632 3.310112 3.085976 2.479367 2.575435 14 O 4.760809 4.554297 3.626826 2.841614 3.778129 15 C 2.997851 4.354023 3.749263 4.776317 5.412171 16 C 3.703368 4.870499 2.359359 2.808125 5.076493 17 H 1.096011 2.158232 2.147829 3.358691 3.481438 18 H 2.165918 1.097916 3.453859 3.807787 2.145789 19 H 2.171828 2.759249 1.103584 2.072388 3.236070 20 H 3.485932 2.148501 3.831323 3.375640 1.100029 21 H 3.847112 3.473424 3.285172 1.996081 2.156253 22 H 2.094560 2.640827 2.901569 2.887125 2.797564 23 H 2.659918 1.957281 3.406114 4.216357 3.222718 24 H 3.784859 3.210872 4.049234 3.124679 1.964675 25 H 4.545631 3.669646 4.047175 3.392146 2.741444 26 H 3.560913 3.077590 2.876993 2.808739 2.873373 27 H 5.430865 5.162777 4.298631 3.712112 4.500590 28 H 4.063086 5.391243 4.763947 5.720433 6.406446 29 H 2.979183 4.475687 3.292724 4.432905 5.482628 30 H 2.981151 4.108256 3.999040 5.142248 5.385468 31 H 4.408694 5.727290 3.260585 3.770938 6.024551 32 H 4.027310 5.034765 2.640263 3.237169 5.321999 33 H 4.111907 5.093181 2.679374 2.531349 4.963375 6 7 8 9 10 6 C 0.000000 7 N 3.635616 0.000000 8 C 4.895713 1.377160 0.000000 9 O 5.586143 2.259352 1.223424 0.000000 10 O 3.044337 3.706299 4.890790 5.941521 0.000000 11 O 2.453766 2.877012 4.129909 4.514721 3.574714 12 O 3.586186 2.840093 3.158663 4.024625 4.273615 13 C 1.533853 4.868806 6.108207 6.931466 3.088116 14 O 2.379014 5.692698 6.801600 7.550567 4.396241 15 C 5.736989 2.479846 1.522120 2.404697 5.163619 16 C 4.104867 4.217737 4.488202 5.218873 5.203583 17 H 3.890568 2.076571 2.716414 3.923269 2.613868 18 H 3.478445 2.578441 3.751052 4.579781 2.091161 19 H 2.648094 3.432581 4.315039 5.365238 2.681880 20 H 2.174927 4.123416 5.497881 6.190695 2.479990 21 H 1.099226 4.250964 5.455235 5.951402 4.063136 22 H 3.359976 1.014833 2.018519 2.420644 4.028152 23 H 3.932569 3.886436 4.895314 6.012269 0.969618 24 H 2.504984 3.589900 4.766069 5.006614 4.308935 25 H 2.142746 5.520406 6.835087 7.621100 3.343824 26 H 2.184927 4.813742 6.002069 6.965895 2.465660 27 H 3.224989 6.482506 7.586164 8.398317 4.756349 28 H 6.734068 3.359431 2.124866 2.501760 6.235303 29 H 5.532946 2.839615 2.164104 3.088633 5.114415 30 H 5.906929 2.757896 2.182217 3.155265 4.748470 31 H 5.127305 4.707337 4.662808 5.272489 6.122936 32 H 4.308643 4.841058 5.223341 6.086975 5.058710 33 H 3.778412 4.523497 4.930143 5.514076 5.509855 11 12 13 14 15 11 O 0.000000 12 O 4.598422 0.000000 13 C 3.799489 4.274102 0.000000 14 O 4.796409 4.488024 1.420442 0.000000 15 C 5.350100 3.271787 6.703604 7.370499 0.000000 16 C 5.604429 1.425637 4.481787 4.248608 4.518170 17 H 4.022235 2.677894 4.537496 5.453458 2.596390 18 H 2.455918 4.529066 4.302922 5.585816 4.405826 19 H 4.249274 2.049349 2.736101 3.278282 4.425234 20 H 2.083423 5.166561 2.673680 3.985398 6.364652 21 H 2.573131 4.274357 2.115487 2.528438 6.465270 22 H 2.154949 3.357306 4.771500 5.572206 3.377665 23 H 4.273365 4.504685 3.972053 5.214088 4.916911 24 H 0.969809 4.992141 3.855047 4.656979 6.061768 25 H 3.938119 5.303831 1.102848 2.094229 7.506843 26 H 4.240198 4.083173 1.096171 2.095035 6.366439 27 H 5.627145 5.136024 1.947535 0.968749 8.038040 28 H 6.206151 4.125187 7.751564 8.367286 1.090659 29 H 5.622011 2.544209 6.351042 6.864879 1.094250 30 H 5.453444 3.813783 6.753365 7.573858 1.096751 31 H 6.421058 2.025110 5.572206 5.295338 4.513729 32 H 6.089194 2.088547 4.310684 4.023560 5.076352 33 H 5.413779 2.087546 4.195480 3.727841 5.247455 16 17 18 19 20 16 C 0.000000 17 H 3.973908 0.000000 18 H 5.780134 2.564925 0.000000 19 H 2.593697 2.431566 3.790890 0.000000 20 H 5.993984 4.263652 2.534658 3.943222 0.000000 21 H 4.642008 4.863782 4.241966 3.641366 2.612526 22 H 4.603997 2.957450 2.707882 3.886875 3.802905 23 H 5.501739 2.406694 2.310526 3.042385 3.364540 24 H 5.825204 4.836342 3.408947 4.716960 2.447591 25 H 5.579121 5.245422 4.505604 3.716021 2.390970 26 H 4.352349 4.018960 4.103628 2.194894 2.978019 27 H 4.782536 6.005078 6.199098 3.740044 4.561676 28 H 5.248173 3.676498 5.352920 5.465389 7.369384 29 H 3.635953 2.539908 4.777484 3.861203 6.457826 30 H 5.105595 2.285809 4.023531 4.491795 6.218652 31 H 1.091968 4.549749 6.553466 3.564149 6.987561 32 H 1.100337 4.141611 6.014136 2.388897 6.114221 33 H 1.093848 4.619373 6.034668 3.003404 5.855011 21 22 23 24 25 21 H 0.000000 22 H 3.745764 0.000000 23 H 4.974616 4.394368 0.000000 24 H 2.193958 2.750839 5.090947 0.000000 25 H 2.443556 5.322897 4.266412 3.921594 0.000000 26 H 3.048584 4.936111 3.218334 4.516241 1.768705 27 H 3.436145 6.434302 5.515924 5.525470 2.374633 28 H 7.397034 4.136515 5.956828 6.880199 8.562848 29 H 6.296738 3.748867 4.903043 6.271147 7.253728 30 H 6.739580 3.719964 4.327649 6.275166 7.473893 31 H 5.613176 5.149634 6.325047 6.647786 6.668173 32 H 4.958739 5.302667 5.307566 6.352577 5.404424 33 H 4.079644 4.676217 5.972201 5.452806 5.261921 26 27 28 29 30 26 H 0.000000 27 H 2.301983 0.000000 28 H 7.441772 9.051395 0.000000 29 H 5.963666 7.477089 1.784887 0.000000 30 H 6.290899 8.174932 1.781083 1.774343 0.000000 31 H 5.426848 5.806139 5.049751 3.554705 5.226440 32 H 3.991017 4.353431 5.868877 4.135426 5.484912 33 H 4.326017 4.344568 5.971344 4.480794 5.886330 31 32 33 31 H 0.000000 32 H 1.788607 0.000000 33 H 1.790029 1.786798 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690922 -0.376811 0.727952 2 6 0 -0.304227 -1.553946 0.900053 3 6 0 -0.106105 0.891167 0.360337 4 8 0 -0.868730 0.671694 -0.823569 5 6 0 -1.259305 -1.684151 -0.301466 6 6 0 -1.874497 -0.330558 -0.716460 7 7 0 1.708348 -0.725761 -0.242399 8 6 0 3.004178 -0.264986 -0.313681 9 8 0 3.677863 -0.457706 -1.316563 10 8 0 -1.133911 -1.370324 2.047307 11 8 0 -0.470582 -2.238584 -1.356322 12 8 0 0.777678 1.932460 0.123449 13 6 0 -3.077054 0.086185 0.139629 14 8 0 -3.623012 1.259724 -0.445515 15 6 0 3.572593 0.427848 0.916659 16 6 0 0.146696 3.189882 -0.107185 17 1 0 1.176147 -0.199222 1.694523 18 1 0 0.269499 -2.487249 0.972192 19 1 0 -0.785078 1.147378 1.191752 20 1 0 -2.061196 -2.381937 -0.018396 21 1 0 -2.258251 -0.428446 -1.741861 22 1 0 1.364188 -1.136869 -1.104043 23 1 0 -0.567794 -1.404628 2.833751 24 1 0 -0.957158 -2.137415 -2.189112 25 1 0 -3.799624 -0.746889 0.127292 26 1 0 -2.785564 0.244291 1.184439 27 1 0 -4.345129 1.564235 0.123952 28 1 0 4.634122 0.602861 0.737596 29 1 0 3.067476 1.383474 1.087005 30 1 0 3.458507 -0.184731 1.819208 31 1 0 0.950172 3.920081 -0.223940 32 1 0 -0.483743 3.475328 0.748273 33 1 0 -0.468666 3.164180 -1.011161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7382813 0.4000017 0.3290669 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1299.4712987218 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.236074415 A.U. after 10 cycles Convg = 0.7138D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000588798 RMS 0.000104621 Step number 20 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 1.14D-01 DXMaxT set to 9.33D-01 Eigenvalues --- 0.00171 0.00257 0.00426 0.00532 0.00956 Eigenvalues --- 0.01006 0.01156 0.01336 0.01354 0.01422 Eigenvalues --- 0.01510 0.01941 0.02882 0.03101 0.03284 Eigenvalues --- 0.03720 0.04591 0.04760 0.05007 0.05071 Eigenvalues --- 0.05395 0.05560 0.05790 0.05957 0.06263 Eigenvalues --- 0.06420 0.06541 0.07143 0.07351 0.07505 Eigenvalues --- 0.07555 0.08064 0.09302 0.10028 0.10503 Eigenvalues --- 0.10582 0.11109 0.11635 0.13497 0.14920 Eigenvalues --- 0.15415 0.15836 0.15942 0.15967 0.15982 Eigenvalues --- 0.16036 0.16043 0.16058 0.16231 0.16328 Eigenvalues --- 0.16669 0.17796 0.19679 0.20370 0.21636 Eigenvalues --- 0.22072 0.23361 0.25153 0.25343 0.26084 Eigenvalues --- 0.26355 0.27447 0.27565 0.28820 0.32616 Eigenvalues --- 0.34219 0.34239 0.34327 0.34346 0.34492 Eigenvalues --- 0.34589 0.34611 0.34643 0.34736 0.34828 Eigenvalues --- 0.34851 0.35023 0.35503 0.36844 0.38772 Eigenvalues --- 0.39837 0.40212 0.40468 0.41518 0.42042 Eigenvalues --- 0.43019 0.46754 0.51182 0.51264 0.51451 Eigenvalues --- 0.59546 0.66246 0.980281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.498 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.24295 -0.06432 -0.17863 Cosine: 0.860 > 0.500 Length: 0.959 GDIIS step was calculated using 3 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.01384468 RMS(Int)= 0.00023270 Iteration 2 RMS(Cart)= 0.00024088 RMS(Int)= 0.00001099 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93096 0.00004 -0.00023 0.00060 0.00038 2.93133 R2 2.91420 -0.00004 -0.00032 -0.00037 -0.00069 2.91351 R3 2.73750 0.00009 0.00056 -0.00016 0.00040 2.73790 R4 2.07116 0.00015 -0.00018 0.00030 0.00012 2.07128 R5 2.91090 -0.00036 0.00018 -0.00121 -0.00102 2.90988 R6 2.69793 0.00015 -0.00014 0.00034 0.00020 2.69813 R7 2.07476 0.00004 -0.00003 0.00015 0.00012 2.07489 R8 2.69337 -0.00059 0.00187 -0.00078 0.00109 2.69447 R9 2.61949 0.00007 -0.00096 0.00043 -0.00053 2.61896 R10 2.08547 0.00001 -0.00024 -0.00015 -0.00038 2.08509 R11 2.69082 0.00019 -0.00063 0.00027 -0.00037 2.69045 R12 2.91710 -0.00013 0.00030 -0.00045 -0.00014 2.91696 R13 2.70052 -0.00004 0.00005 -0.00026 -0.00020 2.70032 R14 2.07875 0.00003 0.00004 0.00008 0.00012 2.07888 R15 2.89856 -0.00009 0.00040 -0.00023 0.00018 2.89874 R16 2.07724 -0.00002 0.00007 -0.00008 -0.00001 2.07722 R17 2.60246 -0.00025 0.00141 -0.00040 0.00101 2.60347 R18 1.91776 0.00002 -0.00006 -0.00034 -0.00040 1.91736 R19 2.31194 0.00037 -0.00048 0.00029 -0.00020 2.31174 R20 2.87639 -0.00010 0.00046 -0.00040 0.00006 2.87645 R21 1.83231 -0.00006 0.00002 -0.00007 -0.00005 1.83226 R22 1.83267 -0.00006 0.00003 -0.00004 -0.00002 1.83266 R23 2.69406 -0.00007 0.00039 -0.00009 0.00030 2.69436 R24 2.68425 0.00035 -0.00037 0.00078 0.00041 2.68466 R25 2.08408 -0.00004 0.00006 -0.00013 -0.00007 2.08401 R26 2.07146 -0.00003 -0.00002 -0.00010 -0.00012 2.07135 R27 1.83067 0.00001 -0.00000 0.00009 0.00008 1.83075 R28 2.06105 0.00003 0.00008 0.00012 0.00021 2.06125 R29 2.06783 -0.00005 -0.00013 -0.00019 -0.00032 2.06751 R30 2.07256 0.00004 -0.00000 0.00003 0.00003 2.07259 R31 2.06352 -0.00002 -0.00009 -0.00015 -0.00023 2.06329 R32 2.07933 0.00009 -0.00010 0.00029 0.00019 2.07952 R33 2.06707 -0.00002 -0.00012 -0.00015 -0.00027 2.06680 A1 1.89533 -0.00006 -0.00019 0.00013 -0.00007 1.89526 A2 1.91999 0.00008 0.00012 0.00063 0.00075 1.92075 A3 1.88512 -0.00010 -0.00015 -0.00173 -0.00188 1.88325 A4 1.98382 -0.00006 0.00087 -0.00135 -0.00047 1.98334 A5 1.88159 0.00010 0.00037 0.00148 0.00185 1.88344 A6 1.89529 0.00004 -0.00106 0.00080 -0.00026 1.89503 A7 1.95565 0.00006 0.00031 0.00072 0.00102 1.95667 A8 1.94381 -0.00009 0.00013 -0.00089 -0.00076 1.94305 A9 1.89354 0.00002 -0.00038 0.00030 -0.00008 1.89346 A10 1.85183 0.00001 0.00046 -0.00020 0.00026 1.85209 A11 1.87905 -0.00006 -0.00063 -0.00029 -0.00092 1.87814 A12 1.93929 0.00007 0.00012 0.00037 0.00049 1.93978 A13 1.92617 0.00000 -0.00115 -0.00096 -0.00212 1.92405 A14 1.90591 0.00002 0.00128 -0.00015 0.00114 1.90704 A15 1.90634 -0.00001 -0.00014 0.00001 -0.00014 1.90619 A16 1.89111 -0.00007 -0.00043 -0.00042 -0.00083 1.89028 A17 1.90958 0.00005 -0.00061 0.00096 0.00035 1.90993 A18 1.92475 0.00000 0.00106 0.00055 0.00161 1.92636 A19 2.00848 -0.00000 -0.00150 0.00009 -0.00143 2.00705 A20 1.96349 -0.00005 0.00017 -0.00071 -0.00054 1.96294 A21 1.84041 -0.00012 -0.00064 -0.00048 -0.00111 1.83930 A22 1.88061 0.00007 0.00009 0.00034 0.00044 1.88105 A23 1.94090 0.00014 -0.00028 0.00071 0.00043 1.94133 A24 1.91229 -0.00004 0.00038 -0.00005 0.00034 1.91263 A25 1.92429 -0.00000 0.00025 0.00017 0.00042 1.92471 A26 1.93470 0.00001 -0.00077 -0.00066 -0.00144 1.93326 A27 1.98725 -0.00005 0.00146 0.00021 0.00168 1.98893 A28 1.81224 0.00000 0.00023 -0.00017 0.00007 1.81231 A29 1.98302 0.00005 -0.00061 0.00033 -0.00029 1.98273 A30 1.88791 0.00003 -0.00020 0.00103 0.00083 1.88874 A31 1.84537 -0.00006 -0.00006 -0.00071 -0.00078 1.84458 A32 2.23310 0.00004 -0.00139 0.00047 -0.00100 2.23211 A33 2.01322 0.00001 -0.00023 -0.00016 -0.00048 2.01274 A34 1.99401 -0.00004 -0.00069 -0.00017 -0.00094 1.99307 A35 2.10350 0.00003 0.00004 0.00005 0.00008 2.10358 A36 2.05086 -0.00025 -0.00054 -0.00075 -0.00130 2.04956 A37 2.12782 0.00023 0.00035 0.00102 0.00135 2.12917 A38 1.88380 0.00001 0.00006 -0.00005 0.00001 1.88381 A39 1.89281 -0.00001 -0.00007 -0.00030 -0.00037 1.89244 A40 1.99108 -0.00014 -0.00022 -0.00055 -0.00077 1.99031 A41 1.87119 -0.00018 0.00025 -0.00077 -0.00053 1.87066 A42 1.87779 0.00002 -0.00110 -0.00010 -0.00120 1.87659 A43 1.94194 0.00009 0.00037 0.00073 0.00109 1.94303 A44 1.94728 0.00005 0.00038 0.00002 0.00040 1.94768 A45 1.95593 0.00005 0.00012 -0.00003 0.00009 1.95602 A46 1.86904 -0.00002 -0.00006 0.00017 0.00011 1.86915 A47 1.87973 0.00002 0.00011 -0.00013 -0.00001 1.87972 A48 1.87947 0.00005 -0.00032 0.00063 0.00030 1.87977 A49 1.92940 0.00020 0.00215 0.00159 0.00375 1.93314 A50 1.95207 -0.00015 -0.00228 -0.00137 -0.00365 1.94841 A51 1.91208 0.00001 -0.00088 0.00059 -0.00029 1.91179 A52 1.90284 -0.00002 -0.00000 -0.00091 -0.00092 1.90192 A53 1.88773 -0.00008 0.00130 -0.00053 0.00078 1.88851 A54 1.85608 -0.00006 -0.00032 -0.00060 -0.00092 1.85516 A55 1.93544 0.00001 -0.00038 -0.00013 -0.00050 1.93494 A56 1.94117 -0.00002 -0.00042 -0.00020 -0.00061 1.94055 A57 1.90841 0.00001 0.00030 0.00008 0.00038 1.90879 A58 1.91908 0.00007 0.00018 0.00080 0.00098 1.92006 A59 1.90315 -0.00001 0.00062 0.00005 0.00068 1.90383 D1 0.88459 0.00000 -0.00069 -0.00061 -0.00129 0.88330 D2 -1.18668 0.00002 -0.00156 -0.00024 -0.00179 -1.18848 D3 2.95676 -0.00003 -0.00153 -0.00033 -0.00186 2.95490 D4 -1.29659 0.00007 -0.00173 0.00058 -0.00115 -1.29774 D5 2.91532 0.00008 -0.00260 0.00095 -0.00165 2.91367 D6 0.77557 0.00004 -0.00257 0.00085 -0.00172 0.77386 D7 2.92065 0.00003 -0.00043 0.00027 -0.00016 2.92049 D8 0.84937 0.00005 -0.00130 0.00064 -0.00066 0.84871 D9 -1.29037 0.00000 -0.00127 0.00055 -0.00073 -1.29110 D10 -1.00152 -0.00005 -0.00162 0.00076 -0.00086 -1.00238 D11 -3.07855 0.00002 -0.00120 0.00194 0.00074 -3.07781 D12 1.09849 0.00001 -0.00318 0.00135 -0.00184 1.09665 D13 1.14157 -0.00003 -0.00101 0.00074 -0.00027 1.14130 D14 -0.93546 0.00003 -0.00059 0.00192 0.00133 -0.93412 D15 -3.04160 0.00003 -0.00258 0.00133 -0.00125 -3.04285 D16 -3.03984 0.00005 -0.00154 0.00193 0.00040 -3.03945 D17 1.16631 0.00011 -0.00112 0.00311 0.00200 1.16831 D18 -0.93983 0.00011 -0.00310 0.00252 -0.00058 -0.94041 D19 -2.64935 0.00016 -0.01130 0.01034 -0.00096 -2.65031 D20 0.82324 0.00014 -0.00177 0.00990 0.00813 0.83136 D21 1.50436 0.00022 -0.01175 0.01065 -0.00109 1.50326 D22 -1.30624 0.00020 -0.00222 0.01021 0.00799 -1.29825 D23 -0.58967 0.00011 -0.01204 0.00909 -0.00295 -0.59263 D24 2.88291 0.00009 -0.00251 0.00864 0.00614 2.88905 D25 -0.82143 0.00001 0.00132 0.00006 0.00138 -0.82004 D26 1.29698 0.00007 0.00067 0.00020 0.00087 1.29785 D27 -2.93113 0.00004 0.00068 0.00032 0.00100 -2.93013 D28 1.30346 -0.00006 0.00196 -0.00074 0.00123 1.30468 D29 -2.86132 0.00000 0.00130 -0.00059 0.00071 -2.86061 D30 -0.80625 -0.00003 0.00132 -0.00048 0.00085 -0.80540 D31 -2.90213 -0.00001 0.00202 -0.00056 0.00146 -2.90067 D32 -0.78372 0.00006 0.00136 -0.00041 0.00095 -0.78277 D33 1.27135 0.00002 0.00137 -0.00029 0.00108 1.27244 D34 -1.14001 -0.00000 -0.00040 -0.00089 -0.00130 -1.14131 D35 3.01074 -0.00003 -0.00115 -0.00113 -0.00227 3.00846 D36 0.97320 0.00001 -0.00072 -0.00086 -0.00158 0.97162 D37 1.10802 0.00006 0.00392 0.00141 0.00533 1.11334 D38 -3.08916 0.00004 0.00454 0.00041 0.00495 -3.08422 D39 -0.99004 0.00004 0.00520 0.00140 0.00660 -0.98344 D40 -3.04704 0.00001 0.00248 0.00265 0.00513 -3.04191 D41 1.13746 0.00003 0.00337 0.00415 0.00752 1.14499 D42 -0.95218 0.00001 0.00375 0.00291 0.00666 -0.94552 D43 -1.00692 -0.00003 -0.00321 -0.00264 -0.00584 -1.01276 D44 1.25481 0.00001 -0.00349 -0.00260 -0.00608 1.24873 D45 -3.03046 -0.00008 -0.00274 -0.00345 -0.00618 -3.03664 D46 0.84202 -0.00006 0.00074 0.00115 0.00189 0.84391 D47 -1.42196 -0.00005 -0.00007 0.00117 0.00109 -1.42087 D48 2.81810 -0.00003 0.00050 0.00118 0.00168 2.81979 D49 -1.21800 0.00003 0.00163 0.00174 0.00337 -1.21463 D50 2.80120 0.00003 0.00081 0.00176 0.00257 2.80377 D51 0.75808 0.00006 0.00139 0.00177 0.00316 0.76124 D52 2.93346 -0.00004 0.00123 0.00109 0.00232 2.93578 D53 0.66948 -0.00003 0.00041 0.00111 0.00152 0.67100 D54 -1.37364 -0.00001 0.00099 0.00112 0.00211 -1.37153 D55 -2.90000 -0.00001 0.00298 -0.00252 0.00046 -2.89954 D56 -0.76698 -0.00006 0.00262 -0.00328 -0.00066 -0.76764 D57 1.35777 -0.00002 0.00309 -0.00275 0.00035 1.35811 D58 1.01527 -0.00001 -0.00682 -0.00241 -0.00923 1.00604 D59 3.11193 -0.00004 -0.00683 -0.00286 -0.00969 3.10224 D60 -1.12904 -0.00001 -0.00736 -0.00231 -0.00966 -1.13870 D61 -3.03067 0.00001 -0.00715 -0.00286 -0.01002 -3.04069 D62 -0.93401 -0.00002 -0.00716 -0.00331 -0.01048 -0.94450 D63 1.10820 0.00001 -0.00769 -0.00276 -0.01046 1.09774 D64 -0.96292 0.00004 -0.00779 -0.00188 -0.00967 -0.97259 D65 1.13374 0.00001 -0.00780 -0.00233 -0.01013 1.12361 D66 -3.10723 0.00005 -0.00833 -0.00178 -0.01011 -3.11734 D67 -2.91201 0.00002 0.00574 -0.00026 0.00548 -2.90653 D68 0.27683 -0.00020 0.00998 -0.00764 0.00233 0.27916 D69 -0.09837 0.00005 -0.00364 0.00018 -0.00345 -0.10182 D70 3.09047 -0.00017 0.00059 -0.00720 -0.00659 3.08387 D71 3.00962 0.00014 0.01877 0.01684 0.03561 3.04523 D72 -1.18530 0.00029 0.01876 0.01887 0.03763 -1.14768 D73 0.91932 0.00022 0.02037 0.01837 0.03873 0.95805 D74 -0.08403 -0.00008 0.02307 0.00938 0.03246 -0.05157 D75 2.00424 0.00007 0.02306 0.01141 0.03447 2.03871 D76 -2.17433 0.00001 0.02467 0.01091 0.03557 -2.13876 D77 3.08979 0.00009 0.01410 0.01698 0.03108 3.12087 D78 1.01671 0.00011 0.01414 0.01731 0.03145 1.04816 D79 -1.10429 0.00013 0.01389 0.01746 0.03136 -1.07293 D80 -3.07432 -0.00010 -0.00422 -0.00850 -0.01272 -3.08704 D81 1.15710 -0.00004 -0.00325 -0.00792 -0.01117 1.14592 D82 -0.93869 -0.00008 -0.00352 -0.00814 -0.01166 -0.95035 Item Value Threshold Converged? Maximum Force 0.000589 0.002500 YES RMS Force 0.000105 0.001667 YES Maximum Displacement 0.067905 0.010000 NO RMS Displacement 0.013849 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551195 0.000000 3 C 1.541765 2.511597 0.000000 4 O 2.435392 2.869237 1.425850 0.000000 5 C 2.564238 1.539842 2.898444 2.442977 0.000000 6 C 2.943915 2.563304 2.403250 1.423726 1.543588 7 N 1.448833 2.458941 2.503474 2.985930 3.121544 8 C 2.539474 3.753675 3.384673 4.014379 4.496489 9 O 3.620331 4.689810 4.349751 4.705290 5.191473 10 O 2.460874 1.427790 3.003020 3.533781 2.372835 11 O 3.026516 2.362299 3.587974 2.982173 1.428948 12 O 2.389087 3.732328 1.385892 2.279261 4.172710 13 C 3.839178 3.308311 3.083165 2.480636 2.575209 14 O 4.751617 4.549134 3.614949 2.837993 3.778384 15 C 2.996006 4.352575 3.747013 4.773823 5.412334 16 C 3.703075 4.869610 2.358665 2.810972 5.076718 17 H 1.096074 2.157046 2.148941 3.358660 3.480802 18 H 2.166082 1.097982 3.453490 3.804735 2.144677 19 H 2.171254 2.757860 1.103382 2.072981 3.233634 20 H 3.486537 2.148405 3.831436 3.374958 1.100093 21 H 3.847973 3.473192 3.285223 1.995962 2.156804 22 H 2.094285 2.644564 2.897137 2.878965 2.802209 23 H 2.659964 1.957364 3.407535 4.217805 3.222331 24 H 3.784715 3.209357 4.048835 3.121410 1.964328 25 H 4.548401 3.674406 4.047325 3.392137 2.744631 26 H 3.558900 3.072491 2.879165 2.815376 2.869314 27 H 5.427207 5.160677 4.294363 3.713868 4.500627 28 H 4.061398 5.396483 4.749927 5.705509 6.409368 29 H 2.950123 4.444361 3.270114 4.418165 5.459328 30 H 3.006255 4.128793 4.029473 5.166708 5.405099 31 H 4.409639 5.727229 3.259921 3.761931 6.018687 32 H 4.031636 5.045538 2.652353 3.264838 5.342172 33 H 4.103706 5.077698 2.664586 2.519805 4.948001 6 7 8 9 10 6 C 0.000000 7 N 3.636487 0.000000 8 C 4.896668 1.377697 0.000000 9 O 5.586514 2.259791 1.223320 0.000000 10 O 3.044388 3.706573 4.890667 5.942486 0.000000 11 O 2.453971 2.879297 4.133828 4.520498 3.573738 12 O 3.584884 2.839826 3.157240 4.019336 4.273845 13 C 1.533947 4.868090 6.106842 6.929787 3.086900 14 O 2.378800 5.686214 6.793001 7.541704 4.391105 15 C 5.735746 2.479346 1.522153 2.405529 5.159804 16 C 4.104062 4.218932 4.488551 5.215833 5.201306 17 H 3.889731 2.076615 2.716442 3.923351 2.611273 18 H 3.477112 2.578892 3.752667 4.583430 2.091644 19 H 2.644490 3.432045 4.314007 5.362268 2.681037 20 H 2.175157 4.126001 5.501131 6.195627 2.479928 21 H 1.099219 4.254087 5.458965 5.954787 4.063078 22 H 3.359496 1.014622 2.018236 2.420377 4.031153 23 H 3.932906 3.886217 4.894584 6.012711 0.969592 24 H 2.505252 3.591769 4.769719 5.011709 4.308202 25 H 2.141900 5.523916 6.838057 7.623542 3.351103 26 H 2.185745 4.813091 6.001349 6.964910 2.459240 27 H 3.225236 6.480475 7.582640 8.393756 4.754654 28 H 6.726756 3.361125 2.125198 2.502539 6.237521 29 H 5.512388 2.826617 2.166701 3.102317 5.074936 30 H 5.931105 2.767762 2.179661 3.143673 4.772590 31 H 5.117997 4.702067 4.656675 5.256416 6.127839 32 H 4.334660 4.844042 5.216992 6.078443 5.068435 33 H 3.757716 4.527838 4.942215 5.528439 5.486205 11 12 13 14 15 11 O 0.000000 12 O 4.598661 0.000000 13 C 3.799931 4.270332 0.000000 14 O 4.798466 4.473151 1.420660 0.000000 15 C 5.351590 3.271401 6.698931 7.357050 0.000000 16 C 5.606352 1.425794 4.476575 4.231033 4.518025 17 H 4.021314 2.681049 4.534084 5.442429 2.594324 18 H 2.452831 4.529335 4.301459 5.581772 4.405055 19 H 4.246912 2.050073 2.729628 3.261606 4.423143 20 H 2.083678 5.166626 2.674190 3.988681 6.364519 21 H 2.575458 4.274017 2.114964 2.531876 6.466810 22 H 2.160934 3.350952 4.770438 5.565771 3.376701 23 H 4.271689 4.506401 3.971196 5.208230 4.912584 24 H 0.969801 4.991943 3.856247 4.661842 6.063434 25 H 3.940361 5.302044 1.102812 2.094672 7.507137 26 H 4.237164 4.085906 1.096109 2.095239 6.362718 27 H 5.628170 5.129598 1.947750 0.968792 8.030833 28 H 6.212587 4.103065 7.739869 8.340763 1.090768 29 H 5.607426 2.536770 6.321906 6.831004 1.094080 30 H 5.464781 3.845235 6.779539 7.593022 1.096767 31 H 6.411272 2.024471 5.564924 5.273219 4.517983 32 H 6.108601 2.088406 4.335363 4.039374 5.059653 33 H 5.408890 2.087145 4.161269 3.680415 5.257745 16 17 18 19 20 16 C 0.000000 17 H 3.974872 0.000000 18 H 5.779611 2.563882 0.000000 19 H 2.591291 2.432914 3.789993 0.000000 20 H 5.993407 4.262550 2.534316 3.940517 0.000000 21 H 4.642722 4.864265 4.241373 3.637906 2.612557 22 H 4.599544 2.957634 2.713085 3.883059 3.808862 23 H 5.500653 2.404439 2.310538 3.044093 3.363909 24 H 5.827411 4.835550 3.405966 4.714282 2.447727 25 H 5.573978 5.247934 4.511069 3.713622 2.396091 26 H 4.354656 4.015731 4.098005 2.194803 2.971848 27 H 4.773281 6.000380 6.197455 3.732347 4.562637 28 H 5.221399 3.677628 5.366002 5.452441 7.374658 29 H 3.634221 2.502291 4.747717 3.832782 6.431188 30 H 5.137026 2.316921 4.036015 4.527083 6.237735 31 H 1.091844 4.559627 6.553238 3.570874 6.982562 32 H 1.100436 4.139037 6.022460 2.401643 6.135233 33 H 1.093703 4.612188 6.022828 2.976421 5.835417 21 22 23 24 25 21 H 0.000000 22 H 3.747388 0.000000 23 H 4.974862 4.397060 0.000000 24 H 2.196496 2.754368 5.089608 0.000000 25 H 2.437750 5.326123 4.274043 3.922216 0.000000 26 H 3.048768 4.935012 3.213414 4.514465 1.768700 27 H 3.435984 6.431063 5.514536 5.527684 2.371072 28 H 7.391491 4.137251 5.961417 6.883737 8.559263 29 H 6.283614 3.738622 4.860458 6.260354 7.227375 30 H 6.763042 3.726801 4.351115 6.286788 7.504077 31 H 5.600007 5.132677 6.335018 6.634507 6.660393 32 H 4.988048 5.306213 5.312723 6.375735 5.429273 33 H 4.064174 4.675398 5.951301 5.449072 5.226631 26 27 28 29 30 26 H 0.000000 27 H 2.306081 0.000000 28 H 7.432318 9.031026 0.000000 29 H 5.932319 7.448140 1.784654 0.000000 30 H 6.319849 8.202281 1.780599 1.774720 0.000000 31 H 5.433610 5.796060 5.020859 3.572336 5.263526 32 H 4.019265 4.377242 5.824537 4.105601 5.504682 33 H 4.297982 4.302152 5.960436 4.490828 5.920188 31 32 33 31 H 0.000000 32 H 1.788828 0.000000 33 H 1.790421 1.787191 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689859 -0.378018 0.726674 2 6 0 -0.305971 -1.554887 0.898457 3 6 0 -0.106284 0.889617 0.357493 4 8 0 -0.866056 0.667032 -0.828361 5 6 0 -1.261347 -1.685606 -0.302077 6 6 0 -1.874802 -0.331586 -0.717969 7 7 0 1.708731 -0.726893 -0.242504 8 6 0 3.004519 -0.264089 -0.311737 9 8 0 3.678383 -0.451269 -1.315422 10 8 0 -1.134803 -1.370492 2.046334 11 8 0 -0.472274 -2.241611 -1.355696 12 8 0 0.776650 1.931048 0.119697 13 6 0 -3.075435 0.088011 0.139591 14 8 0 -3.611894 1.269455 -0.438923 15 6 0 3.569080 0.427124 0.921327 16 6 0 0.144018 3.188763 -0.105733 17 1 0 1.173881 -0.202261 1.694253 18 1 0 0.267404 -2.488538 0.969875 19 1 0 -0.787272 1.145260 1.187164 20 1 0 -2.063903 -2.382447 -0.018312 21 1 0 -2.261034 -0.429498 -1.742430 22 1 0 1.364837 -1.131246 -1.107196 23 1 0 -0.568404 -1.406520 2.832466 24 1 0 -0.958422 -2.140806 -2.188770 25 1 0 -3.803281 -0.740263 0.119698 26 1 0 -2.785282 0.236900 1.186061 27 1 0 -4.340168 1.569218 0.125274 28 1 0 4.622245 0.637498 0.730649 29 1 0 3.038659 1.363608 1.117959 30 1 0 3.487758 -0.206425 1.812899 31 1 0 0.947123 3.913065 -0.255841 32 1 0 -0.457757 3.486631 0.766104 33 1 0 -0.499377 3.154801 -0.989518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7380065 0.4005489 0.3293529 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1299.7284257728 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.236100453 A.U. after 10 cycles Convg = 0.5995D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000689296 RMS 0.000097014 Step number 21 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.92D-01 RLast= 1.13D-01 DXMaxT set to 9.33D-01 Eigenvalues --- 0.00168 0.00257 0.00420 0.00531 0.00942 Eigenvalues --- 0.00966 0.01156 0.01338 0.01352 0.01426 Eigenvalues --- 0.01503 0.01816 0.02924 0.03067 0.03655 Eigenvalues --- 0.03729 0.04600 0.04746 0.05025 0.05069 Eigenvalues --- 0.05403 0.05564 0.05765 0.05958 0.06270 Eigenvalues --- 0.06430 0.06542 0.07130 0.07348 0.07509 Eigenvalues --- 0.07559 0.07965 0.09376 0.10033 0.10506 Eigenvalues --- 0.10584 0.11138 0.11666 0.13499 0.14896 Eigenvalues --- 0.15416 0.15901 0.15935 0.15978 0.15990 Eigenvalues --- 0.16033 0.16042 0.16127 0.16308 0.16367 Eigenvalues --- 0.16751 0.17786 0.19655 0.20357 0.21659 Eigenvalues --- 0.22066 0.23370 0.25165 0.25354 0.26078 Eigenvalues --- 0.26356 0.27520 0.27652 0.28903 0.32704 Eigenvalues --- 0.34228 0.34239 0.34324 0.34346 0.34492 Eigenvalues --- 0.34569 0.34612 0.34644 0.34753 0.34804 Eigenvalues --- 0.34834 0.35000 0.35483 0.37028 0.38759 Eigenvalues --- 0.39658 0.40116 0.40462 0.41524 0.42034 Eigenvalues --- 0.42718 0.46738 0.51181 0.51263 0.51441 Eigenvalues --- 0.59530 0.66396 0.977481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.336 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.43790 -0.15189 -0.56723 0.28122 Cosine: 0.723 > 0.500 Length: 1.840 GDIIS step was calculated using 4 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01042107 RMS(Int)= 0.00011845 Iteration 2 RMS(Cart)= 0.00014451 RMS(Int)= 0.00000901 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000901 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93133 0.00009 0.00053 0.00018 0.00071 2.93205 R2 2.91351 0.00014 -0.00053 0.00022 -0.00031 2.91321 R3 2.73790 -0.00000 -0.00018 0.00011 -0.00008 2.73782 R4 2.07128 0.00010 0.00052 -0.00060 -0.00008 2.07120 R5 2.90988 -0.00000 -0.00097 0.00051 -0.00046 2.90942 R6 2.69813 0.00014 0.00038 0.00024 0.00062 2.69875 R7 2.07489 -0.00000 0.00019 -0.00018 0.00001 2.07489 R8 2.69447 -0.00069 -0.00093 -0.00057 -0.00149 2.69298 R9 2.61896 0.00023 0.00078 -0.00026 0.00052 2.61948 R10 2.08509 0.00005 -0.00001 -0.00002 -0.00003 2.08506 R11 2.69045 0.00014 -0.00010 0.00044 0.00035 2.69080 R12 2.91696 -0.00010 -0.00076 0.00043 -0.00033 2.91663 R13 2.70032 0.00001 0.00026 -0.00008 0.00018 2.70050 R14 2.07888 0.00001 -0.00003 0.00012 0.00009 2.07897 R15 2.89874 -0.00008 -0.00036 0.00019 -0.00017 2.89857 R16 2.07722 -0.00001 0.00002 -0.00004 -0.00002 2.07721 R17 2.60347 -0.00050 -0.00068 -0.00032 -0.00100 2.60247 R18 1.91736 0.00018 -0.00035 0.00033 -0.00002 1.91734 R19 2.31174 0.00034 0.00057 0.00002 0.00059 2.31233 R20 2.87645 -0.00013 -0.00091 0.00011 -0.00081 2.87565 R21 1.83226 -0.00003 -0.00002 -0.00007 -0.00010 1.83217 R22 1.83266 -0.00002 0.00000 -0.00003 -0.00003 1.83263 R23 2.69436 0.00003 -0.00021 0.00045 0.00024 2.69460 R24 2.68466 0.00023 0.00090 0.00016 0.00107 2.68573 R25 2.08401 -0.00002 -0.00023 0.00003 -0.00020 2.08381 R26 2.07135 -0.00001 -0.00012 -0.00001 -0.00012 2.07122 R27 1.83075 -0.00001 0.00005 0.00002 0.00007 1.83082 R28 2.06125 -0.00003 0.00012 -0.00015 -0.00002 2.06123 R29 2.06751 -0.00003 -0.00024 0.00023 -0.00001 2.06751 R30 2.07259 0.00016 0.00003 0.00026 0.00029 2.07288 R31 2.06329 0.00003 -0.00009 0.00007 -0.00002 2.06326 R32 2.07952 0.00005 0.00026 -0.00001 0.00026 2.07978 R33 2.06680 0.00004 -0.00014 0.00018 0.00004 2.06684 A1 1.89526 -0.00004 0.00050 -0.00067 -0.00016 1.89510 A2 1.92075 -0.00001 -0.00000 0.00100 0.00100 1.92175 A3 1.88325 -0.00004 -0.00153 0.00055 -0.00098 1.88227 A4 1.98334 0.00002 -0.00120 0.00030 -0.00090 1.98244 A5 1.88344 0.00005 0.00076 -0.00005 0.00071 1.88415 A6 1.89503 0.00002 0.00144 -0.00114 0.00030 1.89533 A7 1.95667 -0.00003 0.00073 -0.00042 0.00031 1.95698 A8 1.94305 -0.00001 -0.00135 0.00068 -0.00067 1.94238 A9 1.89346 -0.00001 0.00062 -0.00066 -0.00004 1.89342 A10 1.85209 0.00001 0.00028 -0.00027 0.00001 1.85210 A11 1.87814 0.00004 -0.00031 0.00066 0.00035 1.87848 A12 1.93978 -0.00000 0.00005 0.00004 0.00009 1.93987 A13 1.92405 0.00004 -0.00050 -0.00006 -0.00055 1.92351 A14 1.90704 -0.00001 -0.00068 0.00045 -0.00023 1.90681 A15 1.90619 0.00005 -0.00083 0.00139 0.00057 1.90676 A16 1.89028 -0.00002 0.00004 -0.00003 -0.00001 1.89028 A17 1.90993 0.00001 0.00131 -0.00067 0.00064 1.91057 A18 1.92636 -0.00007 0.00066 -0.00110 -0.00044 1.92592 A19 2.00705 0.00008 0.00010 -0.00024 -0.00013 2.00693 A20 1.96294 -0.00006 -0.00027 0.00049 0.00023 1.96317 A21 1.83930 0.00005 0.00000 -0.00014 -0.00014 1.83916 A22 1.88105 0.00003 0.00058 -0.00034 0.00024 1.88128 A23 1.94133 -0.00000 0.00035 -0.00056 -0.00021 1.94112 A24 1.91263 0.00000 -0.00030 0.00021 -0.00009 1.91254 A25 1.92471 -0.00002 -0.00035 0.00033 -0.00002 1.92470 A26 1.93326 0.00003 -0.00067 0.00026 -0.00041 1.93285 A27 1.98893 -0.00019 0.00002 -0.00034 -0.00032 1.98860 A28 1.81231 0.00004 -0.00003 -0.00010 -0.00013 1.81218 A29 1.98273 0.00014 0.00066 0.00003 0.00069 1.98342 A30 1.88874 -0.00002 0.00074 0.00002 0.00076 1.88951 A31 1.84458 -0.00001 -0.00075 0.00013 -0.00061 1.84397 A32 2.23211 0.00002 0.00090 0.00135 0.00231 2.23442 A33 2.01274 0.00002 0.00071 0.00118 0.00196 2.01470 A34 1.99307 0.00000 -0.00005 0.00117 0.00118 1.99425 A35 2.10358 0.00002 -0.00011 -0.00002 -0.00013 2.10344 A36 2.04956 -0.00010 -0.00028 0.00070 0.00043 2.04998 A37 2.12917 0.00008 0.00037 -0.00060 -0.00023 2.12895 A38 1.88381 0.00001 0.00013 -0.00022 -0.00010 1.88372 A39 1.89244 0.00006 -0.00010 0.00009 -0.00001 1.89243 A40 1.99031 -0.00004 -0.00018 -0.00067 -0.00085 1.98946 A41 1.87066 -0.00007 -0.00095 0.00021 -0.00074 1.86992 A42 1.87659 0.00005 -0.00038 0.00051 0.00012 1.87671 A43 1.94303 0.00003 0.00122 -0.00020 0.00102 1.94406 A44 1.94768 -0.00001 -0.00028 0.00019 -0.00009 1.94759 A45 1.95602 0.00001 0.00014 -0.00074 -0.00060 1.95542 A46 1.86915 -0.00001 0.00026 0.00008 0.00033 1.86948 A47 1.87972 -0.00002 -0.00041 0.00014 -0.00027 1.87945 A48 1.87977 0.00003 0.00072 -0.00003 0.00069 1.88046 A49 1.93314 -0.00003 -0.00006 0.00025 0.00019 1.93333 A50 1.94841 -0.00004 0.00048 -0.00003 0.00045 1.94886 A51 1.91179 0.00009 0.00051 -0.00028 0.00023 1.91202 A52 1.90192 -0.00003 -0.00070 -0.00014 -0.00083 1.90109 A53 1.88851 -0.00002 -0.00095 0.00022 -0.00074 1.88778 A54 1.85516 0.00010 -0.00048 0.00105 0.00057 1.85573 A55 1.93494 0.00005 -0.00045 0.00064 0.00018 1.93512 A56 1.94055 -0.00001 0.00016 -0.00058 -0.00043 1.94013 A57 1.90879 -0.00007 0.00010 -0.00058 -0.00048 1.90831 A58 1.92006 -0.00004 0.00063 -0.00066 -0.00002 1.92004 A59 1.90383 -0.00004 0.00005 0.00012 0.00017 1.90400 D1 0.88330 -0.00003 -0.00204 0.00108 -0.00096 0.88234 D2 -1.18848 -0.00002 -0.00197 0.00125 -0.00072 -1.18920 D3 2.95490 0.00000 -0.00158 0.00121 -0.00037 2.95453 D4 -1.29774 -0.00001 -0.00086 0.00048 -0.00038 -1.29812 D5 2.91367 -0.00000 -0.00080 0.00065 -0.00014 2.91352 D6 0.77386 0.00002 -0.00041 0.00062 0.00021 0.77407 D7 2.92049 -0.00001 -0.00170 0.00097 -0.00073 2.91976 D8 0.84871 -0.00000 -0.00163 0.00114 -0.00049 0.84822 D9 -1.29110 0.00002 -0.00124 0.00110 -0.00014 -1.29124 D10 -1.00238 -0.00003 0.00170 -0.00232 -0.00062 -1.00301 D11 -3.07781 -0.00002 0.00238 -0.00252 -0.00014 -3.07795 D12 1.09665 0.00004 0.00249 -0.00231 0.00018 1.09683 D13 1.14130 -0.00006 0.00124 -0.00132 -0.00007 1.14123 D14 -0.93412 -0.00005 0.00193 -0.00152 0.00041 -0.93372 D15 -3.04285 0.00001 0.00203 -0.00130 0.00073 -3.04212 D16 -3.03945 0.00001 0.00283 -0.00260 0.00023 -3.03922 D17 1.16831 0.00002 0.00351 -0.00280 0.00071 1.16902 D18 -0.94041 0.00008 0.00362 -0.00258 0.00104 -0.93938 D19 -2.65031 0.00021 0.01098 0.00983 0.02081 -2.62950 D20 0.83136 0.00007 0.00390 -0.00385 0.00005 0.83141 D21 1.50326 0.00026 0.01117 0.00974 0.02091 1.52418 D22 -1.29825 0.00012 0.00409 -0.00394 0.00015 -1.29810 D23 -0.59263 0.00017 0.00998 0.01040 0.02038 -0.57224 D24 2.88905 0.00003 0.00290 -0.00328 -0.00038 2.88867 D25 -0.82004 0.00000 0.00096 0.00052 0.00148 -0.81856 D26 1.29785 -0.00000 0.00124 0.00003 0.00127 1.29912 D27 -2.93013 0.00002 0.00111 0.00018 0.00129 -2.92883 D28 1.30468 -0.00002 -0.00008 0.00093 0.00084 1.30553 D29 -2.86061 -0.00002 0.00019 0.00043 0.00063 -2.85998 D30 -0.80540 -0.00001 0.00007 0.00058 0.00065 -0.80475 D31 -2.90067 0.00000 -0.00003 0.00116 0.00113 -2.89954 D32 -0.78277 0.00000 0.00024 0.00066 0.00091 -0.78186 D33 1.27244 0.00002 0.00012 0.00081 0.00093 1.27337 D34 -1.14131 -0.00001 -0.00055 -0.00179 -0.00234 -1.14365 D35 3.00846 0.00002 -0.00083 -0.00150 -0.00233 3.00613 D36 0.97162 -0.00004 -0.00065 -0.00214 -0.00280 0.96882 D37 1.11334 0.00000 0.00104 0.00104 0.00208 1.11542 D38 -3.08422 0.00000 -0.00006 0.00153 0.00147 -3.08275 D39 -0.98344 -0.00009 0.00153 -0.00022 0.00131 -0.98212 D40 -3.04191 0.00001 0.00278 0.00268 0.00546 -3.03644 D41 1.14499 -0.00003 0.00377 0.00250 0.00627 1.15125 D42 -0.94552 0.00002 0.00176 0.00399 0.00575 -0.93977 D43 -1.01276 -0.00001 -0.00255 0.00121 -0.00134 -1.01411 D44 1.24873 0.00005 -0.00221 0.00119 -0.00103 1.24771 D45 -3.03664 -0.00003 -0.00309 0.00112 -0.00198 -3.03862 D46 0.84391 -0.00008 0.00101 -0.00170 -0.00069 0.84322 D47 -1.42087 0.00004 0.00100 -0.00148 -0.00048 -1.42135 D48 2.81979 -0.00002 0.00104 -0.00167 -0.00063 2.81915 D49 -1.21463 -0.00010 0.00095 -0.00147 -0.00053 -1.21516 D50 2.80377 0.00001 0.00094 -0.00125 -0.00031 2.80346 D51 0.76124 -0.00005 0.00098 -0.00144 -0.00047 0.76077 D52 2.93578 -0.00008 0.00136 -0.00166 -0.00031 2.93547 D53 0.67100 0.00003 0.00135 -0.00144 -0.00009 0.67091 D54 -1.37153 -0.00002 0.00139 -0.00164 -0.00025 -1.37178 D55 -2.89954 -0.00000 -0.00214 -0.00064 -0.00277 -2.90231 D56 -0.76764 -0.00004 -0.00226 -0.00045 -0.00270 -0.77035 D57 1.35811 -0.00006 -0.00264 -0.00032 -0.00297 1.35515 D58 1.00604 0.00000 0.00156 -0.00068 0.00087 1.00692 D59 3.10224 -0.00002 0.00050 -0.00007 0.00043 3.10268 D60 -1.13870 0.00001 0.00126 0.00022 0.00147 -1.13723 D61 -3.04069 0.00001 0.00123 -0.00060 0.00063 -3.04006 D62 -0.94450 -0.00002 0.00017 0.00002 0.00019 -0.94431 D63 1.09774 0.00002 0.00092 0.00030 0.00123 1.09897 D64 -0.97259 0.00005 0.00203 -0.00047 0.00155 -0.97104 D65 1.12361 0.00003 0.00097 0.00014 0.00111 1.12472 D66 -3.11734 0.00006 0.00172 0.00043 0.00215 -3.11518 D67 -2.90653 -0.00022 -0.00989 -0.01235 -0.02223 -2.92876 D68 0.27916 -0.00016 -0.00978 -0.01418 -0.02395 0.25521 D69 -0.10182 -0.00008 -0.00275 0.00121 -0.00155 -0.10337 D70 3.08387 -0.00002 -0.00264 -0.00062 -0.00327 3.08060 D71 3.04523 -0.00005 0.00437 0.00535 0.00971 3.05494 D72 -1.14768 0.00006 0.00540 0.00513 0.01053 -1.13715 D73 0.95805 -0.00001 0.00445 0.00557 0.01002 0.96807 D74 -0.05157 0.00002 0.00450 0.00347 0.00796 -0.04361 D75 2.03871 0.00013 0.00552 0.00326 0.00878 2.04748 D76 -2.13876 0.00006 0.00457 0.00369 0.00827 -2.13049 D77 3.12087 0.00004 0.01249 0.01416 0.02665 -3.13566 D78 1.04816 0.00003 0.01290 0.01388 0.02679 1.07494 D79 -1.07293 0.00005 0.01305 0.01369 0.02674 -1.04619 D80 -3.08704 -0.00005 -0.00762 -0.00715 -0.01476 -3.10180 D81 1.14592 -0.00006 -0.00642 -0.00799 -0.01441 1.13151 D82 -0.95035 -0.00005 -0.00665 -0.00771 -0.01436 -0.96472 Item Value Threshold Converged? Maximum Force 0.000689 0.002500 YES RMS Force 0.000097 0.001667 YES Maximum Displacement 0.064087 0.010000 NO RMS Displacement 0.010417 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551573 0.000000 3 C 1.541602 2.511626 0.000000 4 O 2.434159 2.868490 1.425062 0.000000 5 C 2.564617 1.539598 2.898223 2.442636 0.000000 6 C 2.943695 2.563151 2.402644 1.423909 1.543413 7 N 1.448794 2.460081 2.502565 2.983806 3.123214 8 C 2.540399 3.750657 3.394274 4.024498 4.498476 9 O 3.622614 4.686212 4.365194 4.723668 5.195375 10 O 2.460894 1.428119 3.003017 3.533978 2.372900 11 O 3.027566 2.362050 3.588530 2.981861 1.429043 12 O 2.388977 3.732604 1.386168 2.278835 4.173026 13 C 3.838962 3.309102 3.081771 2.480453 2.575568 14 O 4.751311 4.550083 3.613693 2.837592 3.778530 15 C 2.995252 4.348557 3.753107 4.779699 5.412062 16 C 3.702435 4.869256 2.358351 2.813609 5.077794 17 H 1.096032 2.156614 2.149301 3.357811 3.480435 18 H 2.166386 1.097986 3.453452 3.803681 2.144730 19 H 2.171521 2.758345 1.103367 2.072745 3.233238 20 H 3.486944 2.148407 3.830958 3.374729 1.100143 21 H 3.847942 3.473276 3.284557 1.996015 2.157215 22 H 2.095485 2.647596 2.897433 2.878155 2.806483 23 H 2.660795 1.957552 3.409118 4.218847 3.222120 24 H 3.786855 3.209372 4.050972 3.123239 1.964396 25 H 4.548416 3.675251 4.045995 3.392048 2.745190 26 H 3.559823 3.075300 2.878013 2.815299 2.871240 27 H 5.433183 5.165406 4.300637 3.717747 4.500860 28 H 4.060993 5.392226 4.757560 5.713956 6.409882 29 H 2.949072 4.442295 3.275706 4.422775 5.459647 30 H 3.004742 4.122986 4.031626 5.168799 5.402607 31 H 4.410871 5.727989 3.260216 3.754636 6.014681 32 H 4.035417 5.055581 2.663487 3.288214 5.360613 33 H 4.096951 5.065810 2.652365 2.511440 4.936950 6 7 8 9 10 6 C 0.000000 7 N 3.636465 0.000000 8 C 4.903848 1.377169 0.000000 9 O 5.599818 2.259507 1.223635 0.000000 10 O 3.045007 3.707301 4.887260 5.938866 0.000000 11 O 2.453725 2.882153 4.136338 4.523925 3.573792 12 O 3.584666 2.838346 3.171831 4.042133 4.273835 13 C 1.533858 4.867949 6.113157 6.942266 3.088689 14 O 2.378526 5.684929 6.801973 7.559246 4.393826 15 C 5.739205 2.478853 1.521727 2.405260 5.154243 16 C 4.105248 4.218869 4.506445 5.246452 5.199090 17 H 3.889250 2.076767 2.713967 3.921000 2.609938 18 H 3.476979 2.580409 3.744224 4.570963 2.091994 19 H 2.643776 3.431628 4.321684 5.375403 2.681431 20 H 2.174976 4.128080 5.501499 6.196917 2.479849 21 H 1.099210 4.254371 5.467884 5.971276 4.063874 22 H 3.361573 1.014614 2.018506 2.421067 4.034147 23 H 3.933946 3.887095 4.888811 6.005117 0.969541 24 H 2.505973 3.595741 4.776735 5.022067 4.308285 25 H 2.141837 5.524632 6.843014 7.633624 3.352554 26 H 2.186350 4.814065 6.006895 6.975463 2.463104 27 H 3.225272 6.484386 7.597202 8.415718 4.762048 28 H 6.732167 3.361221 2.125332 2.502593 6.231238 29 H 5.515720 2.822192 2.166457 3.104901 5.072896 30 H 5.930783 2.771628 2.179722 3.141524 4.762811 31 H 5.111592 4.697656 4.672213 5.281182 6.131972 32 H 4.359247 4.845722 5.226879 6.100137 5.077085 33 H 3.742921 4.531178 4.971238 5.576896 5.466306 11 12 13 14 15 11 O 0.000000 12 O 4.600010 0.000000 13 C 3.800024 4.268789 0.000000 14 O 4.797783 4.471157 1.421226 0.000000 15 C 5.352761 3.282896 6.701344 7.362036 0.000000 16 C 5.609861 1.425922 4.474114 4.228530 4.530915 17 H 4.021868 2.681761 4.533480 5.442326 2.590655 18 H 2.452448 4.529505 4.302560 5.582789 4.397458 19 H 4.247210 2.049996 2.727924 3.260823 4.427687 20 H 2.083787 5.166660 2.674691 3.989190 6.362714 21 H 2.575669 4.273679 2.114413 2.530026 6.471751 22 H 2.166168 3.349950 4.772605 5.566138 3.376533 23 H 4.271247 4.507990 3.973639 5.212082 4.905218 24 H 0.969786 4.995327 3.856486 4.661413 6.068223 25 H 3.940746 5.300676 1.102706 2.095020 7.508302 26 H 4.238888 4.084070 1.096044 2.095271 6.364389 27 H 5.626761 5.136235 1.948092 0.968829 8.043407 28 H 6.214785 4.116950 7.743960 8.348298 1.090755 29 H 5.607784 2.546405 6.325339 6.836484 1.094077 30 H 5.465833 3.852311 6.776852 7.592536 1.096922 31 H 6.405216 2.024992 5.560049 5.265506 4.538092 32 H 6.127060 2.088750 4.359661 4.068733 5.057278 33 H 5.407831 2.086976 4.133754 3.649994 5.279346 16 17 18 19 20 16 C 0.000000 17 H 3.973403 0.000000 18 H 5.779414 2.563424 0.000000 19 H 2.587927 2.433516 3.790522 0.000000 20 H 5.993575 4.261972 2.534997 3.939674 0.000000 21 H 4.644898 4.864006 4.241553 3.636943 2.613066 22 H 4.601138 2.958500 2.716077 3.884044 3.813692 23 H 5.499525 2.404147 2.309872 3.046719 3.363186 24 H 5.833871 4.837164 3.405447 4.715672 2.446689 25 H 5.571654 5.247249 4.512541 3.711699 2.396874 26 H 4.349536 4.016084 4.101282 2.192861 2.973948 27 H 4.779071 6.008009 6.201659 3.740686 4.561099 28 H 5.238781 3.673700 5.357239 5.458210 7.373222 29 H 3.644916 2.499998 4.742774 3.838594 6.430847 30 H 5.143163 2.311880 4.028424 4.526489 6.233205 31 H 1.091832 4.566643 6.553833 3.575318 6.978961 32 H 1.100572 4.135168 6.029991 2.412027 6.154207 33 H 1.093724 4.604297 6.014193 2.952384 5.820496 21 22 23 24 25 21 H 0.000000 22 H 3.749595 0.000000 23 H 4.975885 4.399607 0.000000 24 H 2.197692 2.760405 5.089334 0.000000 25 H 2.437648 5.329465 4.275712 3.922066 0.000000 26 H 3.048754 4.938370 3.218079 4.516076 1.768780 27 H 3.431193 6.434900 5.524555 5.524497 2.366024 28 H 7.399045 4.137790 5.952464 6.890397 8.561803 29 H 6.287516 3.734864 4.857982 6.263834 7.229886 30 H 6.764526 3.730472 4.339150 6.290568 7.500256 31 H 5.589712 5.124465 6.343705 6.628194 6.655238 32 H 5.015343 5.314225 5.317535 6.399691 5.453007 33 H 4.053957 4.681556 5.933673 5.451954 5.200318 26 27 28 29 30 26 H 0.000000 27 H 2.310625 0.000000 28 H 7.434994 9.046062 0.000000 29 H 5.935573 7.462855 1.784783 0.000000 30 H 6.316202 8.208895 1.780189 1.774371 0.000000 31 H 5.432011 5.800001 5.045713 3.592867 5.280750 32 H 4.036678 4.415673 5.823146 4.100000 5.495355 33 H 4.265905 4.275923 5.991135 4.508466 5.930654 31 32 33 31 H 0.000000 32 H 1.788626 0.000000 33 H 1.790416 1.787429 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692447 -0.368761 0.722892 2 6 0 -0.296164 -1.551456 0.899686 3 6 0 -0.112242 0.892980 0.352724 4 8 0 -0.872053 0.662682 -0.830683 5 6 0 -1.254440 -1.690141 -0.297325 6 6 0 -1.875861 -0.340597 -0.715281 7 7 0 1.711293 -0.712145 -0.248212 8 6 0 3.010589 -0.259885 -0.310543 9 8 0 3.691274 -0.460647 -1.307361 10 8 0 -1.122551 -1.368989 2.050040 11 8 0 -0.465643 -2.245011 -1.351878 12 8 0 0.764135 1.939326 0.110676 13 6 0 -3.076406 0.076073 0.143670 14 8 0 -3.619741 1.253091 -0.438824 15 6 0 3.569913 0.439268 0.919902 16 6 0 0.122674 3.193719 -0.109045 17 1 0 1.177218 -0.188864 1.689287 18 1 0 0.282973 -2.481518 0.971512 19 1 0 -0.792921 1.146941 1.183145 20 1 0 -2.052754 -2.390233 -0.009434 21 1 0 -2.264391 -0.442480 -1.738476 22 1 0 1.369917 -1.120035 -1.112232 23 1 0 -0.553724 -1.402252 2.834476 24 1 0 -0.955861 -2.151186 -2.183363 25 1 0 -3.800320 -0.755596 0.128342 26 1 0 -2.785380 0.231129 1.188933 27 1 0 -4.356860 1.544020 0.118532 28 1 0 4.623833 0.648966 0.732753 29 1 0 3.038084 1.376508 1.108961 30 1 0 3.485646 -0.188347 1.815578 31 1 0 0.919163 3.918048 -0.290841 32 1 0 -0.453323 3.500198 0.777272 33 1 0 -0.546763 3.148907 -0.972803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7379589 0.3999471 0.3287622 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1299.3513473851 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.236126871 A.U. after 10 cycles Convg = 0.5230D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000479590 RMS 0.000066143 Step number 22 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.51D+00 RLast= 7.67D-02 DXMaxT set to 9.33D-01 Eigenvalues --- 0.00180 0.00231 0.00384 0.00535 0.00786 Eigenvalues --- 0.00976 0.01157 0.01285 0.01350 0.01412 Eigenvalues --- 0.01486 0.01564 0.02981 0.03149 0.03685 Eigenvalues --- 0.03766 0.04562 0.04767 0.05021 0.05078 Eigenvalues --- 0.05408 0.05559 0.05824 0.05972 0.06252 Eigenvalues --- 0.06415 0.06534 0.07123 0.07359 0.07509 Eigenvalues --- 0.07536 0.07910 0.09382 0.10039 0.10516 Eigenvalues --- 0.10608 0.11136 0.11659 0.13599 0.14920 Eigenvalues --- 0.15443 0.15902 0.15951 0.15985 0.16028 Eigenvalues --- 0.16042 0.16073 0.16129 0.16304 0.16389 Eigenvalues --- 0.17042 0.17812 0.19447 0.20402 0.21653 Eigenvalues --- 0.22083 0.23406 0.25168 0.25307 0.26093 Eigenvalues --- 0.26377 0.27547 0.27636 0.29060 0.31725 Eigenvalues --- 0.34209 0.34237 0.34323 0.34352 0.34488 Eigenvalues --- 0.34568 0.34620 0.34642 0.34717 0.34818 Eigenvalues --- 0.34849 0.35012 0.35401 0.36734 0.38676 Eigenvalues --- 0.39290 0.40203 0.40480 0.41552 0.42062 Eigenvalues --- 0.42793 0.47156 0.51182 0.51263 0.51462 Eigenvalues --- 0.59593 0.65853 0.978301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.359 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.44940 -0.15247 -0.47717 0.07793 0.15335 DIIS coeff's: -0.05104 Cosine: 0.511 > 0.500 Length: 2.001 GDIIS step was calculated using 6 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00636406 RMS(Int)= 0.00003172 Iteration 2 RMS(Cart)= 0.00003953 RMS(Int)= 0.00002097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002097 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93205 -0.00000 0.00057 -0.00053 0.00004 2.93209 R2 2.91321 0.00011 -0.00005 0.00012 0.00006 2.91327 R3 2.73782 -0.00018 -0.00035 -0.00023 -0.00058 2.73725 R4 2.07120 0.00004 0.00002 -0.00008 -0.00006 2.07114 R5 2.90942 0.00007 -0.00049 0.00049 0.00000 2.90942 R6 2.69875 -0.00003 0.00040 -0.00015 0.00024 2.69900 R7 2.07489 -0.00002 0.00003 -0.00011 -0.00008 2.07481 R8 2.69298 -0.00031 -0.00133 -0.00017 -0.00149 2.69148 R9 2.61948 0.00023 0.00066 0.00029 0.00095 2.62043 R10 2.08506 0.00003 0.00000 0.00007 0.00007 2.08513 R11 2.69080 0.00007 0.00043 0.00018 0.00061 2.69141 R12 2.91663 -0.00002 -0.00024 0.00007 -0.00017 2.91646 R13 2.70050 -0.00005 -0.00010 -0.00005 -0.00015 2.70035 R14 2.07897 -0.00001 0.00006 -0.00003 0.00003 2.07900 R15 2.89857 -0.00009 -0.00023 -0.00025 -0.00049 2.89809 R16 2.07721 -0.00003 -0.00006 -0.00009 -0.00015 2.07706 R17 2.60247 -0.00048 -0.00093 -0.00037 -0.00131 2.60117 R18 1.91734 0.00011 -0.00012 0.00017 0.00005 1.91739 R19 2.31233 0.00005 0.00040 -0.00009 0.00031 2.31265 R20 2.87565 0.00005 -0.00054 0.00036 -0.00018 2.87547 R21 1.83217 0.00001 -0.00007 0.00007 -0.00000 1.83217 R22 1.83263 -0.00001 -0.00003 0.00001 -0.00002 1.83261 R23 2.69460 -0.00005 -0.00001 -0.00015 -0.00015 2.69445 R24 2.68573 -0.00003 0.00068 -0.00024 0.00044 2.68617 R25 2.08381 0.00000 -0.00010 -0.00002 -0.00012 2.08370 R26 2.07122 0.00004 -0.00006 0.00012 0.00005 2.07128 R27 1.83082 -0.00001 0.00006 -0.00006 0.00000 1.83082 R28 2.06123 -0.00004 -0.00004 -0.00009 -0.00013 2.06109 R29 2.06751 0.00002 -0.00001 0.00008 0.00008 2.06758 R30 2.07288 0.00009 0.00021 0.00021 0.00042 2.07330 R31 2.06326 0.00002 -0.00003 0.00006 0.00004 2.06330 R32 2.07978 -0.00000 0.00019 -0.00007 0.00012 2.07990 R33 2.06684 0.00003 0.00002 0.00006 0.00008 2.06692 A1 1.89510 0.00002 0.00016 -0.00043 -0.00026 1.89483 A2 1.92175 -0.00008 0.00057 -0.00056 0.00001 1.92175 A3 1.88227 0.00003 -0.00062 0.00103 0.00041 1.88267 A4 1.98244 0.00003 -0.00095 0.00033 -0.00062 1.98182 A5 1.88415 -0.00002 0.00051 -0.00033 0.00018 1.88433 A6 1.89533 0.00004 0.00035 0.00000 0.00035 1.89568 A7 1.95698 -0.00003 0.00010 -0.00036 -0.00026 1.95672 A8 1.94238 0.00003 -0.00029 0.00006 -0.00023 1.94215 A9 1.89342 -0.00000 0.00009 0.00006 0.00015 1.89357 A10 1.85210 -0.00001 -0.00033 0.00019 -0.00014 1.85196 A11 1.87848 0.00002 0.00040 0.00003 0.00042 1.87891 A12 1.93987 -0.00000 0.00005 0.00002 0.00007 1.93994 A13 1.92351 0.00002 -0.00007 0.00030 0.00024 1.92374 A14 1.90681 0.00001 -0.00055 -0.00012 -0.00068 1.90613 A15 1.90676 -0.00002 0.00047 -0.00028 0.00018 1.90695 A16 1.89028 -0.00002 0.00012 -0.00016 -0.00005 1.89023 A17 1.91057 0.00002 0.00047 0.00034 0.00080 1.91137 A18 1.92592 -0.00002 -0.00045 -0.00006 -0.00051 1.92541 A19 2.00693 0.00005 0.00053 0.00003 0.00057 2.00750 A20 1.96317 -0.00005 -0.00023 0.00016 -0.00006 1.96311 A21 1.83916 0.00005 0.00002 0.00053 0.00055 1.83971 A22 1.88128 -0.00001 0.00011 -0.00034 -0.00023 1.88105 A23 1.94112 -0.00001 0.00009 -0.00021 -0.00012 1.94100 A24 1.91254 0.00001 -0.00000 -0.00030 -0.00030 1.91224 A25 1.92470 0.00000 0.00002 0.00018 0.00020 1.92490 A26 1.93285 0.00004 -0.00016 0.00056 0.00040 1.93326 A27 1.98860 -0.00013 -0.00057 -0.00065 -0.00122 1.98739 A28 1.81218 0.00002 -0.00017 -0.00021 -0.00038 1.81180 A29 1.98342 0.00007 0.00046 0.00019 0.00065 1.98407 A30 1.88951 -0.00004 0.00071 -0.00056 0.00014 1.88965 A31 1.84397 0.00004 -0.00025 0.00062 0.00037 1.84434 A32 2.23442 -0.00010 0.00098 -0.00056 0.00027 2.23469 A33 2.01470 0.00001 0.00049 0.00057 0.00091 2.01561 A34 1.99425 0.00010 0.00064 0.00066 0.00114 1.99539 A35 2.10344 0.00003 -0.00005 0.00027 0.00019 2.10364 A36 2.04998 -0.00015 -0.00003 -0.00047 -0.00052 2.04946 A37 2.12895 0.00012 0.00024 0.00020 0.00041 2.12935 A38 1.88372 0.00002 -0.00020 0.00036 0.00016 1.88388 A39 1.89243 0.00004 -0.00017 0.00028 0.00011 1.89255 A40 1.98946 -0.00003 -0.00042 -0.00018 -0.00059 1.98887 A41 1.86992 -0.00001 -0.00042 -0.00009 -0.00051 1.86941 A42 1.87671 0.00006 0.00047 0.00013 0.00059 1.87731 A43 1.94406 -0.00006 0.00029 -0.00050 -0.00021 1.94384 A44 1.94759 -0.00002 -0.00010 -0.00002 -0.00012 1.94747 A45 1.95542 0.00004 -0.00038 0.00045 0.00007 1.95550 A46 1.86948 -0.00000 0.00019 0.00002 0.00020 1.86968 A47 1.87945 -0.00002 -0.00018 -0.00008 -0.00026 1.87919 A48 1.88046 -0.00006 0.00054 -0.00056 -0.00002 1.88044 A49 1.93333 -0.00001 0.00020 0.00017 0.00036 1.93369 A50 1.94886 -0.00007 -0.00008 -0.00055 -0.00063 1.94824 A51 1.91202 0.00012 0.00074 0.00062 0.00136 1.91338 A52 1.90109 0.00001 -0.00079 0.00004 -0.00075 1.90034 A53 1.88778 0.00001 -0.00060 0.00030 -0.00030 1.88748 A54 1.85573 0.00004 0.00021 0.00006 0.00027 1.85600 A55 1.93512 -0.00000 0.00022 -0.00023 -0.00001 1.93511 A56 1.94013 0.00003 -0.00016 0.00026 0.00010 1.94023 A57 1.90831 -0.00002 -0.00028 -0.00005 -0.00033 1.90798 A58 1.92004 -0.00003 0.00013 -0.00029 -0.00015 1.91989 A59 1.90400 -0.00001 -0.00012 0.00023 0.00011 1.90411 D1 0.88234 -0.00000 -0.00027 0.00132 0.00105 0.88339 D2 -1.18920 0.00002 0.00028 0.00128 0.00155 -1.18765 D3 2.95453 0.00001 0.00034 0.00118 0.00151 2.95604 D4 -1.29812 0.00001 0.00044 0.00156 0.00200 -1.29612 D5 2.91352 0.00003 0.00099 0.00152 0.00251 2.91603 D6 0.77407 0.00002 0.00105 0.00142 0.00247 0.77654 D7 2.91976 -0.00000 0.00007 0.00126 0.00133 2.92109 D8 0.84822 0.00001 0.00062 0.00122 0.00184 0.85006 D9 -1.29124 0.00000 0.00068 0.00112 0.00180 -1.28944 D10 -1.00301 0.00001 0.00075 -0.00133 -0.00058 -1.00359 D11 -3.07795 0.00002 0.00099 -0.00123 -0.00025 -3.07820 D12 1.09683 0.00005 0.00158 -0.00090 0.00068 1.09751 D13 1.14123 -0.00006 0.00094 -0.00213 -0.00119 1.14004 D14 -0.93372 -0.00006 0.00118 -0.00203 -0.00086 -0.93457 D15 -3.04212 -0.00003 0.00177 -0.00171 0.00007 -3.04205 D16 -3.03922 -0.00002 0.00113 -0.00214 -0.00102 -3.04023 D17 1.16902 -0.00002 0.00137 -0.00205 -0.00068 1.16834 D18 -0.93938 0.00001 0.00196 -0.00172 0.00024 -0.93914 D19 -2.62950 0.00010 0.01239 0.00149 0.01389 -2.61561 D20 0.83141 0.00002 0.00573 -0.00129 0.00444 0.83585 D21 1.52418 0.00013 0.01244 0.00222 0.01466 1.53884 D22 -1.29810 0.00004 0.00578 -0.00056 0.00521 -1.29289 D23 -0.57224 0.00011 0.01216 0.00242 0.01459 -0.55765 D24 2.88867 0.00003 0.00551 -0.00036 0.00514 2.89381 D25 -0.81856 -0.00002 -0.00016 -0.00031 -0.00047 -0.81903 D26 1.29912 -0.00002 -0.00017 -0.00012 -0.00029 1.29882 D27 -2.92883 0.00000 -0.00009 0.00019 0.00010 -2.92873 D28 1.30553 -0.00001 -0.00067 -0.00032 -0.00100 1.30453 D29 -2.85998 -0.00002 -0.00068 -0.00014 -0.00082 -2.86081 D30 -0.80475 0.00001 -0.00060 0.00017 -0.00043 -0.80518 D31 -2.89954 -0.00001 -0.00059 -0.00019 -0.00077 -2.90031 D32 -0.78186 -0.00001 -0.00060 0.00000 -0.00060 -0.78246 D33 1.27337 0.00001 -0.00051 0.00031 -0.00020 1.27317 D34 -1.14365 -0.00002 -0.00103 -0.00042 -0.00145 -1.14510 D35 3.00613 0.00002 -0.00077 -0.00014 -0.00091 3.00522 D36 0.96882 -0.00001 -0.00108 -0.00029 -0.00137 0.96745 D37 1.11542 -0.00008 -0.00035 -0.00058 -0.00093 1.11449 D38 -3.08275 -0.00007 -0.00099 -0.00066 -0.00165 -3.08439 D39 -0.98212 -0.00009 -0.00118 -0.00063 -0.00182 -0.98394 D40 -3.03644 0.00001 0.00182 0.00107 0.00290 -3.03354 D41 1.15125 -0.00001 0.00216 0.00088 0.00304 1.15429 D42 -0.93977 -0.00002 0.00179 0.00061 0.00239 -0.93738 D43 -1.01411 0.00002 -0.00028 0.00189 0.00160 -1.01250 D44 1.24771 0.00004 -0.00027 0.00209 0.00181 1.24952 D45 -3.03862 0.00004 -0.00094 0.00240 0.00145 -3.03717 D46 0.84322 -0.00003 0.00018 -0.00121 -0.00104 0.84218 D47 -1.42135 0.00006 0.00072 -0.00097 -0.00026 -1.42160 D48 2.81915 -0.00001 0.00029 -0.00148 -0.00119 2.81796 D49 -1.21516 -0.00005 0.00025 -0.00186 -0.00161 -1.21677 D50 2.80346 0.00004 0.00079 -0.00161 -0.00083 2.80263 D51 0.76077 -0.00003 0.00036 -0.00212 -0.00177 0.75901 D52 2.93547 -0.00006 0.00017 -0.00174 -0.00158 2.93390 D53 0.67091 0.00003 0.00070 -0.00150 -0.00079 0.67011 D54 -1.37178 -0.00004 0.00027 -0.00201 -0.00173 -1.37351 D55 -2.90231 -0.00002 -0.00311 -0.00326 -0.00637 -2.90869 D56 -0.77035 -0.00005 -0.00332 -0.00285 -0.00617 -0.77652 D57 1.35515 -0.00003 -0.00325 -0.00324 -0.00650 1.34865 D58 1.00692 -0.00000 0.00064 0.00228 0.00292 1.00984 D59 3.10268 -0.00000 0.00055 0.00228 0.00282 3.10550 D60 -1.13723 -0.00000 0.00121 0.00209 0.00330 -1.13393 D61 -3.04006 -0.00000 0.00032 0.00266 0.00298 -3.03709 D62 -0.94431 -0.00000 0.00022 0.00265 0.00288 -0.94143 D63 1.09897 -0.00000 0.00088 0.00247 0.00336 1.10233 D64 -0.97104 0.00002 0.00128 0.00247 0.00376 -0.96728 D65 1.12472 0.00002 0.00119 0.00247 0.00366 1.12838 D66 -3.11518 0.00002 0.00185 0.00229 0.00413 -3.11105 D67 -2.92876 -0.00004 -0.00754 -0.00243 -0.00997 -2.93873 D68 0.25521 -0.00007 -0.00987 -0.00223 -0.01210 0.24311 D69 -0.10337 0.00003 -0.00095 0.00031 -0.00064 -0.10401 D70 3.08060 -0.00000 -0.00329 0.00051 -0.00278 3.07783 D71 3.05494 -0.00000 0.00570 0.00607 0.01177 3.06671 D72 -1.13715 0.00010 0.00704 0.00658 0.01363 -1.12352 D73 0.96807 0.00006 0.00637 0.00671 0.01308 0.98114 D74 -0.04361 -0.00003 0.00333 0.00628 0.00961 -0.03400 D75 2.04748 0.00007 0.00468 0.00679 0.01146 2.05895 D76 -2.13049 0.00003 0.00400 0.00692 0.01091 -2.11957 D77 -3.13566 -0.00003 0.01052 -0.00051 0.01001 -3.12565 D78 1.07494 -0.00002 0.01061 -0.00036 0.01025 1.08520 D79 -1.04619 -0.00003 0.01072 -0.00067 0.01005 -1.03615 D80 -3.10180 0.00003 -0.00616 -0.00100 -0.00716 -3.10896 D81 1.13151 -0.00003 -0.00641 -0.00109 -0.00750 1.12401 D82 -0.96472 -0.00004 -0.00632 -0.00140 -0.00772 -0.97244 Item Value Threshold Converged? Maximum Force 0.000480 0.002500 YES RMS Force 0.000066 0.001667 YES Maximum Displacement 0.029565 0.010000 NO RMS Displacement 0.006362 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551595 0.000000 3 C 1.541635 2.511432 0.000000 4 O 2.433752 2.868436 1.424271 0.000000 5 C 2.564412 1.539598 2.898209 2.443161 0.000000 6 C 2.943507 2.563023 2.402687 1.424234 1.543322 7 N 1.448489 2.459861 2.501831 2.982195 3.121604 8 C 2.539676 3.746965 3.399701 4.030281 4.496591 9 O 3.622798 4.683159 4.372600 4.732773 5.194738 10 O 2.460821 1.428247 3.001673 3.532487 2.372879 11 O 3.027653 2.362478 3.588980 2.983106 1.428961 12 O 2.388831 3.732594 1.386672 2.278553 4.173256 13 C 3.839369 3.309558 3.081724 2.479521 2.575820 14 O 4.753215 4.551360 3.615864 2.837360 3.778339 15 C 2.992464 4.342234 3.757480 4.784121 5.408315 16 C 3.701901 4.868896 2.358248 2.814677 5.078797 17 H 1.095998 2.156913 2.149436 3.357358 3.480594 18 H 2.166485 1.097945 3.453479 3.804249 2.145018 19 H 2.171713 2.758604 1.103404 2.072664 3.234327 20 H 3.486697 2.148244 3.830623 3.374934 1.100158 21 H 3.847020 3.473015 3.283962 1.995944 2.157184 22 H 2.095809 2.649778 2.895007 2.874440 2.806070 23 H 2.661466 1.957772 3.408523 4.217905 3.222125 24 H 3.789768 3.210361 4.055342 3.129115 1.964390 25 H 4.547692 3.674233 4.045302 3.391810 2.744876 26 H 3.560346 3.077141 2.876265 2.812503 2.872964 27 H 5.438120 5.168456 4.306113 3.719084 4.500749 28 H 4.058228 5.386819 4.760326 5.717407 6.406693 29 H 2.939818 4.430783 3.275610 4.424369 5.452313 30 H 3.007001 4.118927 4.040492 5.175872 5.400253 31 H 4.411119 5.728043 3.260451 3.751861 6.013502 32 H 4.036234 5.058892 2.667600 3.297166 5.368473 33 H 4.094624 5.061667 2.647902 2.508919 4.934027 6 7 8 9 10 6 C 0.000000 7 N 3.634390 0.000000 8 C 4.906093 1.376478 0.000000 9 O 5.604547 2.259160 1.223800 0.000000 10 O 3.044201 3.707308 4.884044 5.936190 0.000000 11 O 2.453484 2.880778 4.134047 4.522509 3.574206 12 O 3.585159 2.837439 3.180614 4.053148 4.272944 13 C 1.533601 4.866509 6.115704 6.947112 3.088551 14 O 2.378055 5.684073 6.807967 7.567902 4.395050 15 C 5.740155 2.477800 1.521632 2.405581 5.147871 16 C 4.106948 4.218453 4.517088 5.261411 5.196645 17 H 3.889584 2.076735 2.710582 3.918020 2.610878 18 H 3.477117 2.581350 3.737623 4.564180 2.092124 19 H 2.645341 3.431144 4.325655 5.381391 2.680213 20 H 2.174684 4.126783 5.498544 6.194882 2.479719 21 H 1.099130 4.251008 5.469630 5.975906 4.063390 22 H 3.358286 1.014641 2.018634 2.421780 4.035872 23 H 3.933524 3.888374 4.885202 6.001527 0.969541 24 H 2.508075 3.597545 4.779969 5.027015 4.308434 25 H 2.142014 5.522591 6.843495 7.636402 3.350438 26 H 2.185992 4.813195 6.008606 6.979060 2.464795 27 H 3.224871 6.486176 7.606004 8.426624 4.765559 28 H 6.732825 3.360539 2.125181 2.502804 6.225427 29 H 5.513732 2.816031 2.166665 3.108921 5.060304 30 H 5.933827 2.774995 2.179361 3.138448 4.759331 31 H 5.110077 4.695895 4.682905 5.294761 6.132110 32 H 4.370468 4.845616 5.233319 6.110637 5.078477 33 H 3.738955 4.532488 4.986787 5.599650 5.457192 11 12 13 14 15 11 O 0.000000 12 O 4.600506 0.000000 13 C 3.799806 4.269293 0.000000 14 O 4.796453 4.474081 1.421460 0.000000 15 C 5.349153 3.292495 6.702736 7.368432 0.000000 16 C 5.611872 1.425840 4.474630 4.232331 4.542096 17 H 4.021892 2.681238 4.534926 5.445821 2.584139 18 H 2.453683 4.529620 4.302993 5.583808 4.387710 19 H 4.248450 2.050105 2.729723 3.265748 4.430253 20 H 2.083869 5.166714 2.674659 3.988374 6.357508 21 H 2.574864 4.273244 2.114417 2.527924 6.472588 22 H 2.166534 3.346380 4.769941 5.562234 3.376080 23 H 4.271823 4.507794 3.973804 5.214126 4.897851 24 H 0.969774 5.000665 3.857021 4.661054 6.070134 25 H 3.940480 5.300799 1.102645 2.095092 7.506935 26 H 4.240069 4.082418 1.096073 2.095547 6.364439 27 H 5.625130 5.143172 1.948123 0.968829 8.053626 28 H 6.212063 4.123423 7.744818 8.353700 1.090684 29 H 5.601668 2.554069 6.323385 6.841039 1.094117 30 H 5.462640 3.866407 6.780990 7.601939 1.097144 31 H 6.403294 2.025135 5.559393 5.266898 4.553990 32 H 6.134851 2.088721 4.371500 4.086914 5.060980 33 H 5.409174 2.087006 4.124237 3.641804 5.294072 16 17 18 19 20 16 C 0.000000 17 H 3.971715 0.000000 18 H 5.779275 2.563116 0.000000 19 H 2.586280 2.433785 3.790532 0.000000 20 H 5.994114 4.262196 2.535057 3.940366 0.000000 21 H 4.646647 4.863565 4.241691 3.638164 2.613533 22 H 4.598217 2.959244 2.721319 3.882537 3.814164 23 H 5.497197 2.405908 2.309695 3.045727 3.362765 24 H 5.841482 4.839687 3.406183 4.720166 2.444390 25 H 5.572260 5.247192 4.511476 3.712228 2.396032 26 H 4.345915 4.017821 4.103283 2.192188 2.976172 27 H 4.786610 6.015509 6.204070 3.749601 4.559352 28 H 5.247434 3.667554 5.349186 5.459235 7.368777 29 H 3.655696 2.484730 4.728469 3.836087 6.421974 30 H 5.157773 2.312714 4.019187 4.534027 6.228807 31 H 1.091851 4.568111 6.554026 3.576621 6.977841 32 H 1.100638 4.132281 6.032142 2.415504 6.162206 33 H 1.093766 4.600687 6.011767 2.942985 5.815884 21 22 23 24 25 21 H 0.000000 22 H 3.744459 0.000000 23 H 4.975601 4.402744 0.000000 24 H 2.199270 2.762868 5.089778 0.000000 25 H 2.439681 5.327268 4.273507 3.921602 0.000000 26 H 3.048592 4.936855 3.219801 4.517796 1.768885 27 H 3.427977 6.432913 5.529525 5.522492 2.363188 28 H 7.399635 4.137793 5.945796 6.893164 8.560368 29 H 6.286404 3.730047 4.843657 6.264305 7.225193 30 H 6.766870 3.733377 4.334764 6.291761 7.500609 31 H 5.586178 5.117962 6.345400 6.630844 6.654551 32 H 5.027661 5.313825 5.316712 6.413776 5.464364 33 H 4.051712 4.680597 5.925169 5.459452 5.192007 26 27 28 29 30 26 H 0.000000 27 H 2.313288 0.000000 28 H 7.434323 9.055315 0.000000 29 H 5.930806 7.471501 1.785614 0.000000 30 H 6.320167 8.222452 1.779835 1.774392 0.000000 31 H 5.429705 5.806597 5.058720 3.611611 5.301059 32 H 4.042405 4.438324 5.823243 4.101145 5.503541 33 H 4.251169 4.269244 6.005456 4.522367 5.946148 31 32 33 31 H 0.000000 32 H 1.788487 0.000000 33 H 1.790369 1.787588 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694794 -0.362424 0.720739 2 6 0 -0.289103 -1.548531 0.901136 3 6 0 -0.115694 0.895757 0.350972 4 8 0 -0.876463 0.661805 -0.830149 5 6 0 -1.248436 -1.692685 -0.294382 6 6 0 -1.875759 -0.346251 -0.713216 7 7 0 1.711720 -0.702647 -0.253033 8 6 0 3.013031 -0.257780 -0.311146 9 8 0 3.696173 -0.462476 -1.305682 10 8 0 -1.114856 -1.366466 2.052167 11 8 0 -0.459573 -2.245994 -1.349594 12 8 0 0.757056 1.945131 0.106063 13 6 0 -3.076896 0.067345 0.145933 14 8 0 -3.627017 1.239333 -0.440886 15 6 0 3.570471 0.441023 0.920235 16 6 0 0.110466 3.197459 -0.109844 17 1 0 1.181534 -0.179512 1.685539 18 1 0 0.293507 -2.476268 0.974283 19 1 0 -0.795016 1.148609 1.182890 20 1 0 -2.043769 -2.395168 -0.004018 21 1 0 -2.264199 -0.450487 -1.736122 22 1 0 1.369744 -1.108572 -1.117772 23 1 0 -0.545275 -1.397128 2.836162 24 1 0 -0.954046 -2.160389 -2.179432 25 1 0 -3.796811 -0.767782 0.135366 26 1 0 -2.784692 0.228375 1.189993 27 1 0 -4.368923 1.524998 0.112829 28 1 0 4.623233 0.655637 0.732554 29 1 0 3.033769 1.374714 1.113273 30 1 0 3.490645 -0.190052 1.814157 31 1 0 0.902965 3.922791 -0.304724 32 1 0 -0.454310 3.506281 0.782938 33 1 0 -0.570190 3.148327 -0.964606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7380612 0.3996129 0.3285328 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1299.2204550933 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -859.236137386 A.U. after 9 cycles Convg = 0.9828D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000157662 RMS 0.000032659 Step number 23 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 5.10D-02 DXMaxT set to 9.33D-01 Eigenvalues --- 0.00172 0.00227 0.00369 0.00538 0.00696 Eigenvalues --- 0.00980 0.01157 0.01176 0.01350 0.01390 Eigenvalues --- 0.01486 0.01620 0.02986 0.03153 0.03700 Eigenvalues --- 0.03787 0.04537 0.04778 0.04997 0.05076 Eigenvalues --- 0.05395 0.05563 0.05861 0.05988 0.06260 Eigenvalues --- 0.06437 0.06551 0.07120 0.07360 0.07488 Eigenvalues --- 0.07590 0.07881 0.09345 0.10038 0.10516 Eigenvalues --- 0.10611 0.11180 0.11746 0.13530 0.14918 Eigenvalues --- 0.15455 0.15911 0.15958 0.15990 0.16028 Eigenvalues --- 0.16044 0.16060 0.16139 0.16303 0.16416 Eigenvalues --- 0.16851 0.17792 0.19557 0.20400 0.21697 Eigenvalues --- 0.22099 0.23439 0.25196 0.25308 0.26108 Eigenvalues --- 0.26433 0.27408 0.27648 0.28988 0.32141 Eigenvalues --- 0.34232 0.34252 0.34323 0.34351 0.34505 Eigenvalues --- 0.34581 0.34624 0.34638 0.34745 0.34822 Eigenvalues --- 0.34874 0.35037 0.35351 0.36400 0.38804 Eigenvalues --- 0.39538 0.40241 0.40482 0.41609 0.42081 Eigenvalues --- 0.43315 0.46959 0.51184 0.51266 0.51464 Eigenvalues --- 0.59601 0.65025 0.981531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.109 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.34445 -0.32052 -0.15158 0.03836 0.10663 DIIS coeff's: -0.01946 -0.00835 0.00404 0.00644 Cosine: 0.508 > 0.500 Length: 2.320 GDIIS step was calculated using 9 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00265297 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000944 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93209 0.00002 -0.00003 0.00003 -0.00000 2.93209 R2 2.91327 0.00004 0.00017 0.00002 0.00019 2.91346 R3 2.73725 -0.00003 -0.00024 0.00012 -0.00013 2.73712 R4 2.07114 -0.00004 -0.00014 0.00006 -0.00008 2.07105 R5 2.90942 0.00008 0.00009 0.00007 0.00015 2.90957 R6 2.69900 -0.00009 0.00003 -0.00018 -0.00015 2.69884 R7 2.07481 -0.00001 -0.00006 0.00004 -0.00002 2.07480 R8 2.69148 0.00001 -0.00071 0.00014 -0.00056 2.69092 R9 2.62043 0.00006 0.00035 0.00007 0.00042 2.62085 R10 2.08513 0.00000 0.00007 0.00000 0.00007 2.08520 R11 2.69141 0.00003 0.00043 -0.00005 0.00038 2.69179 R12 2.91646 0.00005 0.00005 0.00008 0.00013 2.91658 R13 2.70035 -0.00006 -0.00015 -0.00004 -0.00019 2.70016 R14 2.07900 -0.00001 0.00002 -0.00004 -0.00002 2.07897 R15 2.89809 0.00000 -0.00016 -0.00001 -0.00017 2.89792 R16 2.07706 -0.00001 -0.00008 0.00000 -0.00008 2.07698 R17 2.60117 -0.00008 -0.00059 0.00004 -0.00055 2.60062 R18 1.91739 0.00004 0.00012 0.00001 0.00013 1.91753 R19 2.31265 -0.00009 0.00008 -0.00002 0.00006 2.31271 R20 2.87547 0.00016 0.00009 0.00033 0.00042 2.87589 R21 1.83217 0.00000 -0.00001 0.00000 -0.00000 1.83216 R22 1.83261 -0.00000 -0.00002 -0.00000 -0.00003 1.83258 R23 2.69445 -0.00002 -0.00012 -0.00006 -0.00017 2.69427 R24 2.68617 -0.00012 0.00007 -0.00018 -0.00011 2.68606 R25 2.08370 0.00002 -0.00001 0.00002 0.00001 2.08371 R26 2.07128 0.00003 0.00004 0.00006 0.00010 2.07138 R27 1.83082 0.00000 -0.00001 0.00000 -0.00000 1.83082 R28 2.06109 -0.00001 -0.00007 0.00002 -0.00005 2.06105 R29 2.06758 0.00001 0.00010 -0.00009 0.00001 2.06759 R30 2.07330 -0.00001 0.00009 -0.00005 0.00004 2.07334 R31 2.06330 0.00001 0.00005 0.00002 0.00007 2.06337 R32 2.07990 -0.00002 0.00002 -0.00002 0.00000 2.07991 R33 2.06692 0.00001 0.00008 -0.00000 0.00008 2.06699 A1 1.89483 0.00001 -0.00021 0.00015 -0.00006 1.89477 A2 1.92175 -0.00000 0.00017 0.00000 0.00017 1.92192 A3 1.88267 0.00003 0.00036 0.00002 0.00037 1.88305 A4 1.98182 -0.00001 -0.00027 -0.00005 -0.00032 1.98150 A5 1.88433 -0.00003 -0.00007 -0.00035 -0.00041 1.88392 A6 1.89568 0.00000 0.00006 0.00022 0.00028 1.89596 A7 1.95672 -0.00001 -0.00027 0.00005 -0.00022 1.95650 A8 1.94215 0.00006 0.00018 0.00008 0.00026 1.94240 A9 1.89357 -0.00000 -0.00003 0.00030 0.00027 1.89384 A10 1.85196 -0.00006 -0.00026 -0.00033 -0.00059 1.85137 A11 1.87891 0.00002 0.00031 -0.00014 0.00018 1.87908 A12 1.93994 -0.00000 0.00008 0.00002 0.00010 1.94003 A13 1.92374 0.00003 0.00037 0.00035 0.00072 1.92446 A14 1.90613 -0.00003 -0.00035 -0.00012 -0.00047 1.90567 A15 1.90695 -0.00001 0.00024 -0.00044 -0.00020 1.90674 A16 1.89023 0.00002 0.00006 0.00005 0.00011 1.89033 A17 1.91137 -0.00002 0.00014 0.00002 0.00015 1.91153 A18 1.92541 0.00001 -0.00045 0.00015 -0.00030 1.92511 A19 2.00750 0.00001 0.00047 0.00015 0.00061 2.00811 A20 1.96311 -0.00000 -0.00004 0.00014 0.00010 1.96321 A21 1.83971 0.00001 0.00020 -0.00001 0.00019 1.83989 A22 1.88105 -0.00002 -0.00021 -0.00014 -0.00036 1.88070 A23 1.94100 -0.00001 0.00004 0.00013 0.00017 1.94117 A24 1.91224 0.00001 -0.00013 -0.00007 -0.00020 1.91203 A25 1.92490 0.00000 0.00015 -0.00005 0.00010 1.92499 A26 1.93326 0.00001 0.00045 0.00012 0.00057 1.93383 A27 1.98739 -0.00004 -0.00070 -0.00015 -0.00084 1.98655 A28 1.81180 0.00001 -0.00019 0.00007 -0.00012 1.81168 A29 1.98407 0.00002 0.00025 0.00008 0.00033 1.98440 A30 1.88965 -0.00002 -0.00004 -0.00026 -0.00030 1.88935 A31 1.84434 0.00002 0.00019 0.00012 0.00031 1.84465 A32 2.23469 0.00001 0.00050 0.00025 0.00082 2.23551 A33 2.01561 -0.00002 0.00030 0.00032 0.00070 2.01631 A34 1.99539 0.00003 0.00053 0.00030 0.00091 1.99630 A35 2.10364 0.00001 0.00005 0.00005 0.00010 2.10374 A36 2.04946 0.00005 0.00005 0.00022 0.00028 2.04974 A37 2.12935 -0.00006 -0.00006 -0.00026 -0.00031 2.12904 A38 1.88388 -0.00002 0.00006 -0.00010 -0.00005 1.88383 A39 1.89255 -0.00001 0.00010 -0.00006 0.00004 1.89259 A40 1.98887 0.00003 -0.00021 0.00017 -0.00004 1.98883 A41 1.86941 0.00006 -0.00012 0.00020 0.00009 1.86950 A42 1.87731 0.00004 0.00059 0.00009 0.00068 1.87798 A43 1.94384 -0.00006 -0.00042 -0.00013 -0.00055 1.94329 A44 1.94747 -0.00003 -0.00003 0.00000 -0.00002 1.94744 A45 1.95550 -0.00001 -0.00004 -0.00005 -0.00009 1.95541 A46 1.86968 -0.00000 0.00004 -0.00011 -0.00008 1.86961 A47 1.87919 0.00002 0.00002 0.00009 0.00011 1.87930 A48 1.88044 -0.00003 -0.00007 -0.00015 -0.00021 1.88023 A49 1.93369 0.00003 -0.00061 0.00056 -0.00006 1.93364 A50 1.94824 -0.00006 0.00055 -0.00056 -0.00001 1.94823 A51 1.91338 0.00001 0.00050 -0.00014 0.00036 1.91374 A52 1.90034 0.00002 -0.00003 -0.00004 -0.00006 1.90028 A53 1.88748 0.00003 -0.00033 0.00032 -0.00001 1.88747 A54 1.85600 0.00001 0.00022 -0.00006 0.00016 1.85615 A55 1.93511 0.00001 0.00018 -0.00006 0.00012 1.93523 A56 1.94023 0.00002 0.00007 0.00012 0.00019 1.94042 A57 1.90798 -0.00001 -0.00019 0.00008 -0.00011 1.90787 A58 1.91989 -0.00003 -0.00019 -0.00012 -0.00032 1.91957 A59 1.90411 -0.00001 -0.00009 0.00004 -0.00004 1.90407 D1 0.88339 -0.00001 0.00106 -0.00042 0.00064 0.88403 D2 -1.18765 0.00003 0.00145 -0.00008 0.00137 -1.18628 D3 2.95604 0.00000 0.00126 -0.00036 0.00090 2.95694 D4 -1.29612 -0.00001 0.00144 -0.00046 0.00098 -1.29514 D5 2.91603 0.00003 0.00183 -0.00013 0.00170 2.91773 D6 0.77654 0.00000 0.00164 -0.00041 0.00123 0.77777 D7 2.92109 -0.00003 0.00107 -0.00074 0.00033 2.92142 D8 0.85006 0.00002 0.00146 -0.00040 0.00105 0.85111 D9 -1.28944 -0.00001 0.00127 -0.00068 0.00058 -1.28886 D10 -1.00359 0.00002 -0.00035 0.00058 0.00023 -1.00336 D11 -3.07820 -0.00001 -0.00043 0.00039 -0.00004 -3.07824 D12 1.09751 0.00001 0.00020 0.00054 0.00074 1.09825 D13 1.14004 0.00002 -0.00048 0.00066 0.00018 1.14022 D14 -0.93457 -0.00001 -0.00056 0.00047 -0.00009 -0.93466 D15 -3.04205 0.00001 0.00007 0.00062 0.00069 -3.04136 D16 -3.04023 -0.00000 -0.00062 0.00067 0.00005 -3.04019 D17 1.16834 -0.00003 -0.00070 0.00047 -0.00023 1.16811 D18 -0.93914 -0.00001 -0.00008 0.00063 0.00055 -0.93858 D19 -2.61561 0.00002 0.00500 0.00217 0.00717 -2.60844 D20 0.83585 -0.00005 -0.00156 -0.00137 -0.00291 0.83294 D21 1.53884 0.00002 0.00534 0.00201 0.00735 1.54619 D22 -1.29289 -0.00006 -0.00121 -0.00153 -0.00273 -1.29562 D23 -0.55765 0.00006 0.00556 0.00233 0.00788 -0.54977 D24 2.89381 -0.00002 -0.00099 -0.00121 -0.00220 2.89161 D25 -0.81903 -0.00001 -0.00067 0.00018 -0.00049 -0.81952 D26 1.29882 -0.00001 -0.00051 0.00041 -0.00009 1.29873 D27 -2.92873 -0.00001 -0.00034 0.00028 -0.00006 -2.92879 D28 1.30453 0.00002 -0.00078 0.00008 -0.00069 1.30384 D29 -2.86081 0.00002 -0.00062 0.00032 -0.00030 -2.86110 D30 -0.80518 0.00002 -0.00045 0.00019 -0.00026 -0.80543 D31 -2.90031 -0.00001 -0.00066 -0.00014 -0.00080 -2.90111 D32 -0.78246 -0.00001 -0.00051 0.00010 -0.00041 -0.78287 D33 1.27317 -0.00001 -0.00034 -0.00003 -0.00037 1.27280 D34 -1.14510 -0.00001 -0.00051 0.00003 -0.00048 -1.14558 D35 3.00522 0.00000 -0.00011 0.00014 0.00003 3.00525 D36 0.96745 0.00002 -0.00037 0.00048 0.00011 0.96756 D37 1.11449 -0.00004 -0.00126 -0.00068 -0.00194 1.11255 D38 -3.08439 -0.00005 -0.00144 -0.00059 -0.00202 -3.08641 D39 -0.98394 -0.00003 -0.00187 -0.00036 -0.00223 -0.98617 D40 -3.03354 0.00001 0.00024 -0.00041 -0.00017 -3.03371 D41 1.15429 -0.00002 -0.00004 -0.00079 -0.00083 1.15347 D42 -0.93738 -0.00002 0.00003 -0.00093 -0.00090 -0.93828 D43 -1.01250 0.00003 0.00175 0.00052 0.00227 -1.01023 D44 1.24952 0.00003 0.00190 0.00062 0.00252 1.25204 D45 -3.03717 0.00004 0.00169 0.00073 0.00243 -3.03474 D46 0.84218 0.00000 -0.00078 -0.00016 -0.00093 0.84125 D47 -1.42160 0.00003 -0.00042 -0.00014 -0.00056 -1.42216 D48 2.81796 0.00000 -0.00078 -0.00016 -0.00095 2.81701 D49 -1.21677 -0.00001 -0.00103 -0.00033 -0.00136 -1.21813 D50 2.80263 0.00002 -0.00068 -0.00031 -0.00098 2.80165 D51 0.75901 -0.00001 -0.00104 -0.00033 -0.00137 0.75764 D52 2.93390 -0.00002 -0.00116 -0.00030 -0.00146 2.93244 D53 0.67011 0.00001 -0.00080 -0.00028 -0.00108 0.66903 D54 -1.37351 -0.00002 -0.00116 -0.00030 -0.00147 -1.37498 D55 -2.90869 -0.00004 -0.00173 -0.00276 -0.00449 -2.91318 D56 -0.77652 -0.00004 -0.00163 -0.00253 -0.00415 -0.78067 D57 1.34865 -0.00002 -0.00166 -0.00257 -0.00423 1.34442 D58 1.00984 -0.00001 0.00173 0.00001 0.00174 1.01157 D59 3.10550 0.00001 0.00195 0.00017 0.00212 3.10762 D60 -1.13393 0.00000 0.00211 0.00002 0.00213 -1.13180 D61 -3.03709 -0.00001 0.00196 0.00012 0.00209 -3.03500 D62 -0.94143 0.00001 0.00219 0.00029 0.00247 -0.93896 D63 1.10233 -0.00000 0.00235 0.00013 0.00248 1.10481 D64 -0.96728 -0.00001 0.00218 -0.00007 0.00211 -0.96517 D65 1.12838 0.00001 0.00240 0.00009 0.00249 1.13087 D66 -3.11105 -0.00000 0.00256 -0.00007 0.00250 -3.10855 D67 -2.93873 -0.00004 -0.00532 -0.00236 -0.00767 -2.94640 D68 0.24311 -0.00005 -0.00676 -0.00260 -0.00936 0.23375 D69 -0.10401 0.00003 0.00113 0.00115 0.00228 -0.10173 D70 3.07783 0.00002 -0.00031 0.00091 0.00059 3.07842 D71 3.06671 0.00002 -0.00147 0.00352 0.00205 3.06876 D72 -1.12352 0.00002 -0.00126 0.00359 0.00232 -1.12120 D73 0.98114 0.00005 -0.00174 0.00400 0.00226 0.98340 D74 -0.03400 0.00000 -0.00294 0.00327 0.00032 -0.03368 D75 2.05895 0.00001 -0.00273 0.00333 0.00060 2.05954 D76 -2.11957 0.00003 -0.00321 0.00374 0.00054 -2.11903 D77 -3.12565 -0.00004 -0.00099 -0.00233 -0.00331 -3.12896 D78 1.08520 -0.00005 -0.00099 -0.00235 -0.00334 1.08186 D79 -1.03615 -0.00006 -0.00105 -0.00245 -0.00350 -1.03964 D80 -3.10896 0.00005 -0.00071 0.00004 -0.00068 -3.10964 D81 1.12401 -0.00002 -0.00134 -0.00020 -0.00154 1.12247 D82 -0.97244 0.00001 -0.00134 -0.00002 -0.00136 -0.97380 Item Value Threshold Converged? Maximum Force 0.000158 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.015569 0.010000 NO RMS Displacement 0.002654 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551594 0.000000 3 C 1.541736 2.511457 0.000000 4 O 2.434204 2.868951 1.423973 0.000000 5 C 2.564287 1.539680 2.898313 2.443858 0.000000 6 C 2.943713 2.563233 2.403074 1.424434 1.543388 7 N 1.448422 2.459952 2.501598 2.982602 3.120975 8 C 2.539861 3.745474 3.403037 4.034601 4.495813 9 O 3.623388 4.681345 4.377831 4.739892 5.194203 10 O 2.460971 1.428166 3.001053 3.531412 2.372355 11 O 3.027579 2.362634 3.589312 2.984720 1.428861 12 O 2.388694 3.732577 1.386894 2.278576 4.173351 13 C 3.840435 3.310357 3.082799 2.478935 2.576084 14 O 4.755489 4.552706 3.618698 2.837500 3.778402 15 C 2.992439 4.341202 3.759425 4.786554 5.407762 16 C 3.701768 4.868983 2.358325 2.814247 5.079144 17 H 1.095955 2.157161 2.149185 3.357342 3.480714 18 H 2.166678 1.097936 3.453720 3.805359 2.145214 19 H 2.171678 2.758827 1.103441 2.072543 3.235280 20 H 3.486434 2.148038 3.830523 3.375272 1.100145 21 H 3.846537 3.472880 3.283899 1.995993 2.156987 22 H 2.096244 2.649440 2.896416 2.876989 2.805248 23 H 2.661838 1.957667 3.407938 4.216989 3.221728 24 H 3.791665 3.210938 4.058412 3.133832 1.964321 25 H 4.547778 3.673847 4.045816 3.391871 2.744756 26 H 3.561285 3.078606 2.876000 2.810376 2.873947 27 H 5.440857 5.170118 4.309238 3.719121 4.500931 28 H 4.058209 5.385225 4.763321 5.721116 6.405909 29 H 2.941072 4.431892 3.278215 4.426414 5.453171 30 H 3.005423 4.116458 4.039542 5.175874 5.398425 31 H 4.410933 5.728133 3.260706 3.752892 6.014511 32 H 4.035536 5.057692 2.666284 3.294110 5.366909 33 H 4.095636 5.063607 2.649569 2.510052 4.936287 6 7 8 9 10 6 C 0.000000 7 N 3.633847 0.000000 8 C 4.907840 1.376187 0.000000 9 O 5.607938 2.258995 1.223834 0.000000 10 O 3.043341 3.707599 4.883172 5.934932 0.000000 11 O 2.453605 2.880184 4.132742 4.521078 3.573903 12 O 3.585736 2.836773 3.185418 4.060740 4.272643 13 C 1.533513 4.866678 6.118202 6.951089 3.088405 14 O 2.378013 5.685043 6.812869 7.574963 4.395651 15 C 5.741264 2.477955 1.521854 2.405603 5.147494 16 C 4.107790 4.217635 4.522251 5.270382 5.196273 17 H 3.889895 2.076846 2.709681 3.917107 2.611870 18 H 3.477460 2.582235 3.734750 4.559972 2.092114 19 H 2.646910 3.430876 4.328061 5.385619 2.679660 20 H 2.174583 4.126214 5.497114 6.193295 2.478837 21 H 1.099089 4.249355 5.470548 5.978735 4.062594 22 H 3.358556 1.014712 2.019002 2.422397 4.035600 23 H 3.932814 3.889334 4.884280 5.999857 0.969539 24 H 2.509797 3.599151 4.782042 5.029651 4.307940 25 H 2.142452 5.522158 6.844557 7.638709 3.348657 26 H 2.185561 4.813452 6.010592 6.982223 2.465813 27 H 3.224861 6.487594 7.611307 8.433935 4.766657 28 H 6.734566 3.360482 2.125199 2.502486 6.224543 29 H 5.515705 2.815322 2.166824 3.109111 5.062834 30 H 5.932784 2.776134 2.179570 3.138352 4.756732 31 H 5.111849 4.695743 4.689158 5.305919 6.131258 32 H 4.368832 4.844664 5.238414 6.119058 5.076727 33 H 3.741946 4.531648 4.991318 5.607907 5.459085 11 12 13 14 15 11 O 0.000000 12 O 4.600678 0.000000 13 C 3.799806 4.270744 0.000000 14 O 4.796047 4.477742 1.421402 0.000000 15 C 5.348355 3.295347 6.704879 7.373049 0.000000 16 C 5.612250 1.425749 4.476376 4.236798 4.545192 17 H 4.021901 2.680523 4.536397 5.448733 2.583124 18 H 2.454260 4.529770 4.303600 5.584861 4.385854 19 H 4.249394 2.050115 2.732425 3.270629 4.431280 20 H 2.083840 5.166715 2.674498 3.987696 6.356484 21 H 2.574256 4.273226 2.114549 2.527190 6.472911 22 H 2.165334 3.347858 4.770565 5.563670 3.376661 23 H 4.271787 4.507536 3.973657 5.215002 4.897499 24 H 0.969761 5.004211 3.857506 4.661388 6.072261 25 H 3.940390 5.301875 1.102650 2.095028 7.507662 26 H 4.240740 4.082299 1.096127 2.095478 6.366046 27 H 5.624760 5.147315 1.948146 0.968827 8.058925 28 H 6.210820 4.128170 7.747677 8.359673 1.090658 29 H 5.601417 2.556301 6.327252 6.847137 1.094122 30 H 5.461745 3.866185 6.780259 7.603335 1.097166 31 H 6.404861 2.025199 5.561469 5.271896 4.557108 32 H 6.133528 2.088728 4.370652 4.088907 5.065120 33 H 5.410707 2.087089 4.128651 3.648647 5.296483 16 17 18 19 20 16 C 0.000000 17 H 3.971009 0.000000 18 H 5.779469 2.563370 0.000000 19 H 2.586508 2.433124 3.790610 0.000000 20 H 5.994429 4.262234 2.534816 3.941100 0.000000 21 H 4.647179 4.863242 4.241683 3.639642 2.613757 22 H 4.599707 2.959485 2.721072 3.883803 3.813139 23 H 5.496708 2.407193 2.309696 3.044551 3.361877 24 H 5.845445 4.841388 3.406405 4.723484 2.442793 25 H 5.574032 5.247467 4.510776 3.713925 2.395310 26 H 4.345443 4.019291 4.104742 2.193094 2.977255 27 H 4.791610 6.019132 6.205353 3.754855 4.558672 28 H 5.253145 3.666351 5.346107 5.461268 7.367270 29 H 3.657999 2.486014 4.728891 3.838772 6.422867 30 H 5.157401 2.309699 4.016783 4.531411 6.226364 31 H 1.091887 4.566538 6.554277 3.576024 6.978681 32 H 1.100639 4.131759 6.031198 2.413954 6.160401 33 H 1.093806 4.601204 6.013596 2.946088 5.818486 21 22 23 24 25 21 H 0.000000 22 H 3.743553 0.000000 23 H 4.974887 4.402952 0.000000 24 H 2.200333 2.764445 5.089619 0.000000 25 H 2.441459 5.327228 4.271535 3.921422 0.000000 26 H 3.048430 4.937562 3.220521 4.518846 1.768881 27 H 3.427367 6.434570 5.530922 5.522432 2.362649 28 H 7.400673 4.138195 5.944693 6.895234 8.561547 29 H 6.287137 3.730046 4.846585 6.266869 7.227968 30 H 6.765455 3.734432 4.332113 6.293103 7.498419 31 H 5.588082 5.120741 6.344095 6.636581 6.656740 32 H 5.025796 5.314465 5.315187 6.415408 5.463360 33 H 4.054095 4.682082 5.926828 5.464566 5.196904 26 27 28 29 30 26 H 0.000000 27 H 2.313736 0.000000 28 H 7.436481 9.062011 0.000000 29 H 5.934398 7.478718 1.785822 0.000000 30 H 6.318840 8.224286 1.779792 1.774406 0.000000 31 H 5.429010 5.811870 5.065180 3.612531 5.300499 32 H 4.039503 4.441212 5.830136 4.105922 5.503609 33 H 4.253396 4.276490 6.009998 4.523667 5.945923 31 32 33 31 H 0.000000 32 H 1.788445 0.000000 33 H 1.790231 1.787596 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695839 -0.359379 0.720153 2 6 0 -0.286001 -1.546933 0.902225 3 6 0 -0.117153 0.897361 0.350562 4 8 0 -0.879260 0.662433 -0.829142 5 6 0 -1.245681 -1.693526 -0.292823 6 6 0 -1.875902 -0.348521 -0.712144 7 7 0 1.712055 -0.698120 -0.254775 8 6 0 3.014685 -0.257812 -0.311123 9 8 0 3.699498 -0.467390 -1.303533 10 8 0 -1.112170 -1.365020 2.052882 11 8 0 -0.456662 -2.246292 -1.348067 12 8 0 0.754263 1.947818 0.104291 13 6 0 -3.077926 0.063196 0.146512 14 8 0 -3.631962 1.232148 -0.442537 15 6 0 3.571397 0.444608 0.918803 16 6 0 0.105966 3.199122 -0.111836 17 1 0 1.183269 -0.174680 1.684215 18 1 0 0.297936 -2.473760 0.976203 19 1 0 -0.795390 1.149827 1.183530 20 1 0 -2.039594 -2.397084 -0.001227 21 1 0 -2.263622 -0.454125 -1.735138 22 1 0 1.370515 -1.107315 -1.118227 23 1 0 -0.542639 -1.394096 2.836970 24 1 0 -0.953456 -2.165755 -2.177010 25 1 0 -3.795537 -0.773949 0.138807 26 1 0 -2.785171 0.227661 1.189939 27 1 0 -4.374935 1.516380 0.110482 28 1 0 4.624779 0.656669 0.731850 29 1 0 3.035740 1.379751 1.107704 30 1 0 3.489255 -0.183192 1.814845 31 1 0 0.897504 3.926169 -0.304415 32 1 0 -0.461291 3.506241 0.779962 33 1 0 -0.572736 3.149815 -0.968191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7381913 0.3993202 0.3282905 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1299.0641426171 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -859.236141690 A.U. after 8 cycles Convg = 0.5534D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000095309 RMS 0.000021719 Step number 24 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.49D+00 RLast= 2.37D-02 DXMaxT set to 9.33D-01 Eigenvalues --- 0.00177 0.00183 0.00454 0.00489 0.00547 Eigenvalues --- 0.00962 0.00991 0.01158 0.01350 0.01389 Eigenvalues --- 0.01476 0.01623 0.03008 0.03109 0.03677 Eigenvalues --- 0.03813 0.04577 0.04763 0.05015 0.05074 Eigenvalues --- 0.05407 0.05615 0.05779 0.05951 0.06264 Eigenvalues --- 0.06447 0.06552 0.07154 0.07346 0.07508 Eigenvalues --- 0.07593 0.07955 0.09334 0.10038 0.10505 Eigenvalues --- 0.10628 0.11140 0.11761 0.13434 0.14962 Eigenvalues --- 0.15458 0.15927 0.15950 0.15985 0.16026 Eigenvalues --- 0.16043 0.16073 0.16171 0.16318 0.16387 Eigenvalues --- 0.16788 0.17883 0.19761 0.20503 0.21687 Eigenvalues --- 0.22069 0.23464 0.25179 0.25359 0.26112 Eigenvalues --- 0.26456 0.27499 0.27650 0.28854 0.32618 Eigenvalues --- 0.34233 0.34239 0.34329 0.34351 0.34494 Eigenvalues --- 0.34579 0.34614 0.34644 0.34741 0.34830 Eigenvalues --- 0.34866 0.35008 0.35468 0.36793 0.38884 Eigenvalues --- 0.39622 0.40427 0.40528 0.41679 0.42171 Eigenvalues --- 0.42876 0.46836 0.51184 0.51266 0.51456 Eigenvalues --- 0.59756 0.65563 0.978901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.233 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.10259 -0.77209 -0.59667 0.24298 0.12605 DIIS coeff's: -0.07580 -0.01772 -0.00803 -0.00232 0.00102 Cosine: 0.956 > 0.500 Length: 1.311 GDIIS step was calculated using 10 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00367860 RMS(Int)= 0.00001204 Iteration 2 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93209 -0.00002 -0.00022 -0.00006 -0.00028 2.93180 R2 2.91346 -0.00001 0.00021 -0.00005 0.00016 2.91362 R3 2.73712 -0.00006 -0.00020 0.00001 -0.00019 2.73693 R4 2.07105 -0.00003 -0.00011 0.00004 -0.00007 2.07098 R5 2.90957 0.00003 0.00034 -0.00018 0.00017 2.90974 R6 2.69884 -0.00003 -0.00027 0.00009 -0.00018 2.69866 R7 2.07480 -0.00000 -0.00005 0.00004 -0.00001 2.07479 R8 2.69092 0.00009 -0.00029 -0.00009 -0.00038 2.69054 R9 2.62085 -0.00005 0.00047 -0.00029 0.00018 2.62103 R10 2.08520 0.00000 0.00006 0.00005 0.00011 2.08531 R11 2.69179 -0.00004 0.00034 -0.00009 0.00025 2.69204 R12 2.91658 0.00003 0.00022 -0.00006 0.00016 2.91674 R13 2.70016 -0.00002 -0.00025 0.00005 -0.00021 2.69995 R14 2.07897 -0.00000 -0.00004 0.00002 -0.00002 2.07895 R15 2.89792 0.00002 -0.00021 0.00010 -0.00011 2.89781 R16 2.07698 0.00000 -0.00010 0.00005 -0.00006 2.07692 R17 2.60062 -0.00003 -0.00047 -0.00006 -0.00053 2.60009 R18 1.91753 -0.00005 0.00013 -0.00012 0.00001 1.91754 R19 2.31271 -0.00007 -0.00008 0.00006 -0.00002 2.31269 R20 2.87589 0.00007 0.00066 -0.00010 0.00056 2.87645 R21 1.83216 0.00001 0.00003 0.00000 0.00003 1.83219 R22 1.83258 0.00001 -0.00002 0.00002 0.00000 1.83258 R23 2.69427 -0.00001 -0.00022 0.00004 -0.00019 2.69409 R24 2.68606 -0.00010 -0.00033 -0.00000 -0.00033 2.68573 R25 2.08371 0.00001 0.00003 0.00002 0.00005 2.08376 R26 2.07138 0.00002 0.00016 -0.00002 0.00013 2.07151 R27 1.83082 0.00000 -0.00002 0.00001 -0.00001 1.83081 R28 2.06105 -0.00000 -0.00008 0.00002 -0.00005 2.06099 R29 2.06759 0.00001 -0.00000 -0.00005 -0.00006 2.06754 R30 2.07334 -0.00002 0.00012 -0.00002 0.00010 2.07345 R31 2.06337 -0.00000 0.00007 -0.00002 0.00005 2.06342 R32 2.07991 -0.00001 -0.00005 0.00002 -0.00003 2.07988 R33 2.06699 -0.00000 0.00007 -0.00002 0.00005 2.06704 A1 1.89477 0.00002 -0.00007 0.00004 -0.00003 1.89474 A2 1.92192 -0.00000 -0.00009 0.00015 0.00006 1.92198 A3 1.88305 0.00001 0.00079 -0.00017 0.00062 1.88367 A4 1.98150 -0.00001 -0.00013 0.00004 -0.00009 1.98141 A5 1.88392 -0.00002 -0.00056 0.00003 -0.00053 1.88338 A6 1.89596 -0.00000 0.00011 -0.00011 0.00000 1.89597 A7 1.95650 -0.00002 -0.00034 -0.00018 -0.00053 1.95598 A8 1.94240 0.00001 0.00039 -0.00002 0.00037 1.94278 A9 1.89384 0.00001 0.00029 -0.00004 0.00025 1.89409 A10 1.85137 0.00001 -0.00057 0.00042 -0.00014 1.85123 A11 1.87908 0.00000 0.00010 -0.00007 0.00003 1.87911 A12 1.94003 -0.00001 0.00010 -0.00011 -0.00001 1.94002 A13 1.92446 -0.00001 0.00078 -0.00009 0.00069 1.92515 A14 1.90567 -0.00001 -0.00046 0.00002 -0.00043 1.90523 A15 1.90674 0.00001 -0.00042 0.00035 -0.00007 1.90667 A16 1.89033 0.00001 0.00007 -0.00006 0.00001 1.89034 A17 1.91153 -0.00001 0.00014 -0.00002 0.00011 1.91164 A18 1.92511 0.00000 -0.00010 -0.00021 -0.00031 1.92480 A19 2.00811 -0.00000 0.00055 -0.00006 0.00047 2.00859 A20 1.96321 0.00001 0.00010 -0.00003 0.00006 1.96327 A21 1.83989 0.00000 0.00030 -0.00025 0.00005 1.83994 A22 1.88070 -0.00001 -0.00048 0.00026 -0.00022 1.88047 A23 1.94117 -0.00002 0.00010 -0.00007 0.00003 1.94121 A24 1.91203 0.00000 -0.00021 0.00008 -0.00013 1.91190 A25 1.92499 0.00001 0.00019 0.00002 0.00021 1.92521 A26 1.93383 -0.00000 0.00065 0.00000 0.00065 1.93447 A27 1.98655 0.00002 -0.00090 0.00023 -0.00067 1.98588 A28 1.81168 -0.00001 -0.00015 0.00009 -0.00006 1.81162 A29 1.98440 -0.00003 0.00029 -0.00016 0.00013 1.98453 A30 1.88935 -0.00001 -0.00054 0.00000 -0.00053 1.88882 A31 1.84465 0.00002 0.00061 -0.00016 0.00045 1.84510 A32 2.23551 -0.00000 -0.00005 0.00028 0.00022 2.23573 A33 2.01631 -0.00001 0.00053 0.00019 0.00070 2.01700 A34 1.99630 0.00002 0.00091 0.00022 0.00112 1.99742 A35 2.10374 0.00002 0.00021 0.00007 0.00028 2.10402 A36 2.04974 -0.00001 -0.00014 -0.00015 -0.00029 2.04945 A37 2.12904 -0.00001 -0.00006 0.00007 0.00001 2.12905 A38 1.88383 0.00001 0.00003 0.00014 0.00017 1.88400 A39 1.89259 -0.00000 0.00006 0.00001 0.00007 1.89266 A40 1.98883 0.00003 -0.00003 0.00020 0.00017 1.98899 A41 1.86950 0.00004 0.00017 0.00004 0.00022 1.86972 A42 1.87798 0.00000 0.00063 -0.00010 0.00053 1.87852 A43 1.94329 -0.00003 -0.00082 0.00021 -0.00060 1.94269 A44 1.94744 -0.00001 0.00003 -0.00007 -0.00004 1.94740 A45 1.95541 -0.00000 0.00011 -0.00005 0.00006 1.95547 A46 1.86961 0.00000 -0.00011 -0.00004 -0.00015 1.86945 A47 1.87930 -0.00000 0.00011 -0.00002 0.00008 1.87938 A48 1.88023 -0.00002 -0.00047 0.00006 -0.00041 1.87982 A49 1.93364 0.00002 0.00048 0.00036 0.00084 1.93448 A50 1.94823 -0.00002 -0.00085 -0.00026 -0.00111 1.94712 A51 1.91374 -0.00000 0.00062 -0.00008 0.00054 1.91427 A52 1.90028 0.00001 -0.00014 -0.00015 -0.00029 1.89999 A53 1.88747 0.00002 0.00038 0.00005 0.00044 1.88791 A54 1.85615 -0.00001 0.00003 -0.00003 0.00000 1.85616 A55 1.93523 0.00001 -0.00004 0.00026 0.00022 1.93545 A56 1.94042 0.00000 0.00028 -0.00013 0.00015 1.94056 A57 1.90787 0.00001 -0.00003 0.00002 -0.00000 1.90786 A58 1.91957 -0.00000 -0.00035 0.00010 -0.00025 1.91932 A59 1.90407 -0.00001 0.00010 -0.00022 -0.00012 1.90395 D1 0.88403 0.00001 0.00094 0.00026 0.00120 0.88523 D2 -1.18628 -0.00000 0.00162 -0.00014 0.00148 -1.18480 D3 2.95694 -0.00000 0.00105 0.00003 0.00108 2.95802 D4 -1.29514 0.00001 0.00122 0.00008 0.00130 -1.29384 D5 2.91773 -0.00000 0.00190 -0.00032 0.00158 2.91931 D6 0.77777 -0.00000 0.00133 -0.00014 0.00118 0.77895 D7 2.92142 0.00000 0.00067 0.00023 0.00089 2.92231 D8 0.85111 -0.00001 0.00135 -0.00018 0.00117 0.85228 D9 -1.28886 -0.00000 0.00077 0.00000 0.00077 -1.28808 D10 -1.00336 0.00000 0.00004 -0.00016 -0.00012 -1.00347 D11 -3.07824 -0.00000 -0.00023 -0.00005 -0.00028 -3.07852 D12 1.09825 -0.00000 0.00043 -0.00002 0.00041 1.09865 D13 1.14022 0.00001 -0.00022 0.00009 -0.00013 1.14009 D14 -0.93466 0.00000 -0.00049 0.00020 -0.00029 -0.93496 D15 -3.04136 0.00000 0.00017 0.00023 0.00040 -3.04096 D16 -3.04019 -0.00002 -0.00055 -0.00000 -0.00055 -3.04074 D17 1.16811 -0.00002 -0.00082 0.00011 -0.00071 1.16740 D18 -0.93858 -0.00002 -0.00016 0.00014 -0.00002 -0.93861 D19 -2.60844 0.00001 0.00380 0.00158 0.00539 -2.60305 D20 0.83294 -0.00003 -0.00208 -0.00135 -0.00343 0.82951 D21 1.54619 -0.00001 0.00406 0.00139 0.00545 1.55164 D22 -1.29562 -0.00005 -0.00182 -0.00154 -0.00336 -1.29898 D23 -0.54977 0.00002 0.00477 0.00140 0.00618 -0.54359 D24 2.89161 -0.00002 -0.00111 -0.00153 -0.00263 2.88897 D25 -0.81952 -0.00000 -0.00071 -0.00026 -0.00097 -0.82049 D26 1.29873 -0.00001 -0.00033 -0.00053 -0.00086 1.29787 D27 -2.92879 -0.00001 -0.00019 -0.00051 -0.00070 -2.92949 D28 1.30384 0.00001 -0.00080 -0.00011 -0.00091 1.30292 D29 -2.86110 -0.00000 -0.00042 -0.00038 -0.00081 -2.86191 D30 -0.80543 0.00001 -0.00028 -0.00036 -0.00064 -0.80607 D31 -2.90111 0.00000 -0.00094 -0.00006 -0.00099 -2.90210 D32 -0.78287 -0.00001 -0.00056 -0.00033 -0.00088 -0.78375 D33 1.27280 -0.00000 -0.00041 -0.00030 -0.00072 1.27208 D34 -1.14558 0.00000 -0.00044 0.00076 0.00031 -1.14527 D35 3.00525 0.00001 0.00011 0.00072 0.00083 3.00607 D36 0.96756 0.00001 0.00027 0.00062 0.00088 0.96844 D37 1.11255 -0.00002 -0.00212 -0.00001 -0.00213 1.11042 D38 -3.08641 -0.00003 -0.00218 -0.00007 -0.00225 -3.08866 D39 -0.98617 -0.00002 -0.00217 -0.00038 -0.00255 -0.98872 D40 -3.03371 -0.00001 -0.00008 -0.00146 -0.00154 -3.03525 D41 1.15347 -0.00001 -0.00080 -0.00133 -0.00213 1.15133 D42 -0.93828 -0.00001 -0.00095 -0.00114 -0.00209 -0.94038 D43 -1.01023 0.00001 0.00253 -0.00008 0.00245 -1.00778 D44 1.25204 -0.00000 0.00273 -0.00010 0.00263 1.25467 D45 -3.03474 0.00002 0.00294 -0.00013 0.00281 -3.03193 D46 0.84125 0.00001 -0.00091 0.00025 -0.00066 0.84059 D47 -1.42216 0.00001 -0.00048 0.00006 -0.00042 -1.42258 D48 2.81701 0.00000 -0.00105 0.00035 -0.00069 2.81632 D49 -1.21813 0.00002 -0.00142 0.00064 -0.00079 -1.21891 D50 2.80165 0.00001 -0.00099 0.00045 -0.00054 2.80111 D51 0.75764 0.00000 -0.00156 0.00074 -0.00082 0.75682 D52 2.93244 0.00001 -0.00159 0.00060 -0.00099 2.93145 D53 0.66903 0.00000 -0.00116 0.00042 -0.00074 0.66829 D54 -1.37498 -0.00000 -0.00173 0.00071 -0.00102 -1.37600 D55 -2.91318 -0.00003 -0.00572 -0.00198 -0.00770 -2.92088 D56 -0.78067 -0.00002 -0.00535 -0.00222 -0.00758 -0.78824 D57 1.34442 -0.00002 -0.00542 -0.00215 -0.00757 1.33685 D58 1.01157 0.00000 0.00118 0.00190 0.00308 1.01466 D59 3.10762 0.00001 0.00164 0.00179 0.00343 3.11105 D60 -1.13180 0.00000 0.00143 0.00180 0.00323 -1.12857 D61 -3.03500 -0.00000 0.00155 0.00197 0.00351 -3.03149 D62 -0.93896 0.00001 0.00201 0.00186 0.00386 -0.93509 D63 1.10481 -0.00000 0.00180 0.00186 0.00366 1.10847 D64 -0.96517 -0.00001 0.00144 0.00178 0.00322 -0.96195 D65 1.13087 -0.00000 0.00190 0.00167 0.00357 1.13444 D66 -3.10855 -0.00001 0.00169 0.00168 0.00337 -3.10518 D67 -2.94640 -0.00001 -0.00461 -0.00186 -0.00646 -2.95287 D68 0.23375 -0.00001 -0.00481 -0.00182 -0.00663 0.22712 D69 -0.10173 0.00003 0.00116 0.00104 0.00221 -0.09952 D70 3.07842 0.00003 0.00096 0.00108 0.00204 3.08046 D71 3.06876 0.00003 0.00797 0.00320 0.01117 3.07993 D72 -1.12120 0.00002 0.00872 0.00335 0.01207 -1.10914 D73 0.98340 0.00005 0.00896 0.00349 0.01245 0.99585 D74 -0.03368 0.00002 0.00776 0.00324 0.01100 -0.02268 D75 2.05954 0.00002 0.00850 0.00339 0.01189 2.07143 D76 -2.11903 0.00004 0.00875 0.00353 0.01227 -2.10676 D77 -3.12896 -0.00004 -0.00427 -0.00346 -0.00773 -3.13669 D78 1.08186 -0.00005 -0.00423 -0.00361 -0.00784 1.07402 D79 -1.03964 -0.00005 -0.00452 -0.00342 -0.00794 -1.04758 D80 -3.10964 0.00003 -0.00011 0.00070 0.00059 -3.10905 D81 1.12247 0.00001 -0.00098 0.00083 -0.00016 1.12231 D82 -0.97380 0.00002 -0.00094 0.00096 0.00003 -0.97377 Item Value Threshold Converged? Maximum Force 0.000095 0.002500 YES RMS Force 0.000022 0.001667 YES Maximum Displacement 0.014124 0.010000 NO RMS Displacement 0.003678 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551444 0.000000 3 C 1.541819 2.511373 0.000000 4 O 2.434698 2.869629 1.423773 0.000000 5 C 2.563782 1.539768 2.898265 2.444579 0.000000 6 C 2.943682 2.563426 2.403379 1.424566 1.543471 7 N 1.448321 2.459794 2.501512 2.983064 3.119595 8 C 2.539657 3.743951 3.405305 4.037727 4.494243 9 O 3.623684 4.679748 4.381974 4.745724 5.193060 10 O 2.461082 1.428072 3.000371 3.530590 2.372226 11 O 3.026488 2.362667 3.588930 2.985922 1.428752 12 O 2.388470 3.732338 1.386987 2.278497 4.173125 13 C 3.841366 3.310872 3.083992 2.478454 2.576213 14 O 4.758687 4.554294 3.623021 2.838611 3.778290 15 C 2.991373 4.339167 3.760052 4.787806 5.405890 16 C 3.701712 4.869022 2.358447 2.813112 5.079051 17 H 1.095917 2.157470 2.148832 3.357354 3.480735 18 H 2.166731 1.097930 3.453871 3.806636 2.145307 19 H 2.171742 2.758936 1.103499 2.072496 3.236224 20 H 3.485984 2.147940 3.830478 3.375683 1.100133 21 H 3.845757 3.472665 3.283836 1.996036 2.156640 22 H 2.096599 2.648641 2.898245 2.879957 2.803415 23 H 2.662031 1.957713 3.406864 4.216018 3.221779 24 H 3.794035 3.211735 4.062771 3.140291 1.964272 25 H 4.546826 3.672052 4.045947 3.391938 2.743714 26 H 3.562056 3.080080 2.875336 2.807887 2.875246 27 H 5.443866 5.171543 4.313027 3.719591 4.500883 28 H 4.056938 5.384312 4.761386 5.719778 6.404231 29 H 2.933541 4.423349 3.273734 4.423643 5.446096 30 H 3.010664 4.119429 4.046879 5.182688 5.401163 31 H 4.410417 5.727924 3.260859 3.754887 6.015899 32 H 4.034480 5.054897 2.663217 3.286932 5.362132 33 H 4.097530 5.067294 2.653184 2.512143 4.939967 6 7 8 9 10 6 C 0.000000 7 N 3.632874 0.000000 8 C 4.908447 1.375909 0.000000 9 O 5.610194 2.258923 1.223825 0.000000 10 O 3.042763 3.707725 4.882234 5.933803 0.000000 11 O 2.453615 2.877915 4.129862 4.518343 3.573841 12 O 3.586085 2.836404 3.188818 4.066766 4.272108 13 C 1.533453 4.866560 6.119749 6.954079 3.088248 14 O 2.378018 5.686766 6.817701 7.581686 4.396680 15 C 5.741017 2.477766 1.522153 2.405873 5.145985 16 C 4.108132 4.216777 4.525538 5.276826 5.196237 17 H 3.890183 2.076733 2.708275 3.915711 2.613132 18 H 3.477744 2.582802 3.732345 4.556597 2.092017 19 H 2.648493 3.430793 4.329641 5.388952 2.679025 20 H 2.174551 4.124884 5.495058 6.191203 2.478759 21 H 1.099060 4.247127 5.470115 5.980145 4.062046 22 H 3.358450 1.014720 2.019464 2.423369 4.034957 23 H 3.932219 3.890135 4.883413 5.998474 0.969556 24 H 2.512667 3.600826 4.784075 5.032381 4.307778 25 H 2.142820 5.520547 6.844043 7.639546 3.345634 26 H 2.185129 4.813430 6.011624 6.984416 2.467221 27 H 3.224853 6.489239 7.615991 8.440450 4.767600 28 H 6.732845 3.360337 2.125130 2.502220 6.224084 29 H 5.510933 2.811036 2.167670 3.113453 5.053820 30 H 5.938044 2.779653 2.179083 3.134379 4.761377 31 H 5.114416 4.696203 4.693908 5.315574 6.129583 32 H 4.362804 4.843687 5.243099 6.126375 5.073644 33 H 3.746977 4.529828 4.991902 5.610672 5.464328 11 12 13 14 15 11 O 0.000000 12 O 4.599840 0.000000 13 C 3.799714 4.272280 0.000000 14 O 4.795398 4.483174 1.421227 0.000000 15 C 5.345591 3.296902 6.705782 7.377787 0.000000 16 C 5.611228 1.425651 4.478425 4.243316 4.547135 17 H 4.021023 2.679422 4.538069 5.452990 2.580576 18 H 2.454736 4.529732 4.303847 5.585974 4.383271 19 H 4.249872 2.050023 2.735318 3.277137 4.431058 20 H 2.083888 5.166579 2.674313 3.986486 6.354296 21 H 2.573484 4.273090 2.114818 2.526168 6.471862 22 H 2.162062 3.350070 4.770857 5.565698 3.377085 23 H 4.272052 4.506545 3.973344 5.216218 4.895872 24 H 0.969762 5.009121 3.858649 4.662427 6.074117 25 H 3.939835 5.302684 1.102678 2.094866 7.506349 26 H 4.241561 4.081588 1.096197 2.095422 6.366184 27 H 5.624226 5.152374 1.948044 0.968822 8.063578 28 H 6.208529 4.125191 7.746984 8.361773 1.090629 29 H 5.594757 2.555366 6.323126 6.848377 1.094093 30 H 5.462015 3.873941 6.787548 7.614500 1.097220 31 H 6.406532 2.025137 5.564313 5.279918 4.558186 32 H 6.128517 2.088784 4.365553 4.087600 5.070673 33 H 5.411399 2.087124 4.137586 3.662076 5.296109 16 17 18 19 20 16 C 0.000000 17 H 3.970541 0.000000 18 H 5.779594 2.563611 0.000000 19 H 2.587328 2.432677 3.790593 0.000000 20 H 5.994619 4.262511 2.534428 3.942130 0.000000 21 H 4.647080 4.862798 4.241507 3.641229 2.613699 22 H 4.601362 2.959459 2.720129 3.885377 3.810868 23 H 5.496157 2.408518 2.310038 3.042772 3.362000 24 H 5.850305 4.843491 3.406274 4.727988 2.440039 25 H 5.576064 5.246985 4.508468 3.715285 2.393530 26 H 4.344748 4.020974 4.106256 2.193577 2.979224 27 H 4.798035 6.023384 6.206275 3.760785 4.557643 28 H 5.249584 3.664340 5.346059 5.458721 7.365762 29 H 3.659194 2.475290 4.720126 3.832592 6.415157 30 H 5.165751 2.315137 4.017351 4.538583 6.228639 31 H 1.091915 4.563586 6.554240 3.574674 6.979993 32 H 1.100624 4.132346 6.029135 2.410778 6.155493 33 H 1.093831 4.602891 6.016586 2.953280 5.823301 21 22 23 24 25 21 H 0.000000 22 H 3.742132 0.000000 23 H 4.974307 4.402836 0.000000 24 H 2.202521 2.765926 5.089859 0.000000 25 H 2.443714 5.325966 4.268305 3.921099 0.000000 26 H 3.048350 4.937967 3.221324 4.520735 1.768859 27 H 3.426866 6.436427 5.531968 5.523156 2.362476 28 H 7.397820 4.138583 5.944797 6.897060 8.559366 29 H 6.282612 3.728122 4.836718 6.266015 7.221556 30 H 6.769357 3.736602 4.336665 6.296978 7.502662 31 H 5.591486 5.125261 6.340939 6.645423 6.659725 32 H 5.019079 5.314395 5.312813 6.414895 5.458150 33 H 4.057735 4.682614 5.931272 5.471034 5.206348 26 27 28 29 30 26 H 0.000000 27 H 2.313721 0.000000 28 H 7.435211 9.064104 0.000000 29 H 5.928241 7.479574 1.786112 0.000000 30 H 6.326345 8.235735 1.779629 1.774709 0.000000 31 H 5.427543 5.819058 5.060096 3.614044 5.306145 32 H 4.032460 4.440193 5.831439 4.110243 5.516247 33 H 4.259970 4.290302 6.003151 4.522904 5.952901 31 32 33 31 H 0.000000 32 H 1.788454 0.000000 33 H 1.790121 1.787528 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696830 -0.357016 0.719612 2 6 0 -0.283355 -1.545525 0.903085 3 6 0 -0.118122 0.898802 0.350856 4 8 0 -0.881598 0.663824 -0.827710 5 6 0 -1.242975 -1.693781 -0.291919 6 6 0 -1.875719 -0.349851 -0.711194 7 7 0 1.712071 -0.694616 -0.256576 8 6 0 3.015567 -0.257585 -0.311614 9 8 0 3.701953 -0.471038 -1.302099 10 8 0 -1.109789 -1.363915 2.053482 11 8 0 -0.453256 -2.245192 -1.347202 12 8 0 0.752283 1.950029 0.103771 13 6 0 -3.078721 0.059552 0.147091 14 8 0 -3.637727 1.224675 -0.444423 15 6 0 3.571337 0.446835 0.917963 16 6 0 0.102951 3.200449 -0.113711 17 1 0 1.185381 -0.170918 1.682794 18 1 0 0.301530 -2.471703 0.977603 19 1 0 -0.795291 1.150811 1.184909 20 1 0 -2.035645 -2.398562 0.000060 21 1 0 -2.262529 -0.456495 -1.734393 22 1 0 1.370778 -1.107156 -1.118542 23 1 0 -0.540334 -1.391178 2.837712 24 1 0 -0.953164 -2.171888 -2.174945 25 1 0 -3.793352 -0.780199 0.142715 26 1 0 -2.785273 0.227921 1.189774 27 1 0 -4.381071 1.507752 0.108680 28 1 0 4.622619 0.666148 0.727750 29 1 0 3.029870 1.377699 1.111211 30 1 0 3.496849 -0.184308 1.812392 31 1 0 0.894321 3.929649 -0.298860 32 1 0 -0.471368 3.504242 0.774682 33 1 0 -0.569493 3.152145 -0.975077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7384254 0.3990678 0.3281295 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1298.9769477263 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -859.236145605 A.U. after 8 cycles Convg = 0.8514D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000158736 RMS 0.000024647 Step number 25 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.32D+00 RLast= 4.01D-02 DXMaxT set to 9.33D-01 Eigenvalues --- 0.00162 0.00182 0.00376 0.00428 0.00540 Eigenvalues --- 0.00864 0.00987 0.01158 0.01350 0.01385 Eigenvalues --- 0.01473 0.01527 0.03008 0.03061 0.03710 Eigenvalues --- 0.03853 0.04579 0.04753 0.05058 0.05074 Eigenvalues --- 0.05430 0.05579 0.05789 0.05951 0.06265 Eigenvalues --- 0.06417 0.06540 0.07144 0.07346 0.07510 Eigenvalues --- 0.07552 0.07962 0.09391 0.10050 0.10541 Eigenvalues --- 0.10687 0.11123 0.11801 0.13504 0.14944 Eigenvalues --- 0.15483 0.15920 0.15972 0.15997 0.16046 Eigenvalues --- 0.16071 0.16087 0.16190 0.16319 0.16418 Eigenvalues --- 0.17104 0.17946 0.19748 0.20577 0.21696 Eigenvalues --- 0.22043 0.23571 0.25170 0.25381 0.26148 Eigenvalues --- 0.26565 0.27642 0.27661 0.28983 0.31811 Eigenvalues --- 0.34224 0.34240 0.34328 0.34355 0.34484 Eigenvalues --- 0.34560 0.34618 0.34645 0.34714 0.34828 Eigenvalues --- 0.34856 0.34999 0.35441 0.37504 0.38937 Eigenvalues --- 0.39698 0.40400 0.40759 0.41781 0.42201 Eigenvalues --- 0.42906 0.46818 0.51185 0.51268 0.51439 Eigenvalues --- 0.59757 0.66280 0.976411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.385 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.66731 -0.70805 -0.47121 0.61231 0.00877 DIIS coeff's: -0.09900 -0.04938 0.03679 0.00004 0.00393 DIIS coeff's: -0.00151 Cosine: 0.684 > 0.500 Length: 2.014 GDIIS step was calculated using 11 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00217313 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93180 0.00001 -0.00005 0.00003 -0.00001 2.93179 R2 2.91362 -0.00004 -0.00003 -0.00006 -0.00009 2.91353 R3 2.73693 -0.00002 0.00015 -0.00020 -0.00005 2.73688 R4 2.07098 -0.00002 0.00005 -0.00006 -0.00001 2.07097 R5 2.90974 -0.00001 -0.00012 0.00008 -0.00005 2.90969 R6 2.69866 -0.00001 -0.00012 0.00001 -0.00011 2.69855 R7 2.07479 0.00001 0.00007 -0.00003 0.00004 2.07482 R8 2.69054 0.00016 0.00025 0.00022 0.00047 2.69101 R9 2.62103 -0.00007 -0.00025 -0.00001 -0.00026 2.62076 R10 2.08531 -0.00000 0.00002 0.00001 0.00003 2.08534 R11 2.69204 -0.00005 -0.00011 -0.00008 -0.00019 2.69185 R12 2.91674 0.00001 0.00004 0.00006 0.00010 2.91684 R13 2.69995 0.00002 -0.00004 0.00008 0.00004 2.69999 R14 2.07895 0.00000 -0.00001 0.00000 -0.00001 2.07894 R15 2.89781 0.00002 0.00011 -0.00004 0.00006 2.89787 R16 2.07692 0.00001 0.00003 -0.00002 0.00002 2.07694 R17 2.60009 0.00008 0.00016 -0.00011 0.00004 2.60014 R18 1.91754 -0.00007 -0.00007 -0.00002 -0.00009 1.91745 R19 2.31269 -0.00003 -0.00004 0.00001 -0.00003 2.31266 R20 2.87645 -0.00002 0.00028 -0.00016 0.00011 2.87657 R21 1.83219 -0.00000 0.00001 -0.00001 -0.00000 1.83219 R22 1.83258 0.00001 0.00001 0.00001 0.00001 1.83260 R23 2.69409 0.00000 -0.00004 -0.00000 -0.00004 2.69405 R24 2.68573 -0.00000 -0.00020 0.00008 -0.00012 2.68561 R25 2.08376 0.00000 0.00004 0.00000 0.00005 2.08380 R26 2.07151 -0.00001 0.00003 -0.00002 0.00001 2.07152 R27 1.83081 0.00000 0.00001 -0.00002 -0.00001 1.83080 R28 2.06099 0.00001 0.00006 -0.00002 0.00004 2.06103 R29 2.06754 -0.00000 -0.00012 0.00006 -0.00006 2.06747 R30 2.07345 -0.00003 -0.00012 0.00008 -0.00004 2.07341 R31 2.06342 -0.00001 -0.00001 -0.00001 -0.00002 2.06340 R32 2.07988 -0.00000 -0.00001 -0.00001 -0.00002 2.07985 R33 2.06704 -0.00001 -0.00003 0.00001 -0.00002 2.06702 A1 1.89474 0.00001 0.00012 0.00001 0.00013 1.89487 A2 1.92198 0.00003 0.00016 0.00006 0.00022 1.92220 A3 1.88367 -0.00001 -0.00020 0.00002 -0.00019 1.88349 A4 1.98141 -0.00002 -0.00002 -0.00017 -0.00019 1.98122 A5 1.88338 0.00001 -0.00014 0.00021 0.00007 1.88345 A6 1.89597 -0.00001 0.00006 -0.00011 -0.00005 1.89591 A7 1.95598 0.00001 -0.00005 0.00003 -0.00001 1.95596 A8 1.94278 -0.00002 0.00009 -0.00014 -0.00005 1.94273 A9 1.89409 0.00000 0.00015 -0.00017 -0.00001 1.89408 A10 1.85123 0.00001 0.00001 0.00008 0.00009 1.85132 A11 1.87911 -0.00001 -0.00023 0.00021 -0.00002 1.87909 A12 1.94002 0.00000 0.00000 0.00000 0.00001 1.94003 A13 1.92515 -0.00002 0.00011 -0.00029 -0.00017 1.92498 A14 1.90523 -0.00002 0.00003 -0.00006 -0.00004 1.90520 A15 1.90667 0.00001 -0.00014 0.00018 0.00004 1.90671 A16 1.89034 0.00004 -0.00003 0.00034 0.00031 1.89065 A17 1.91164 -0.00002 -0.00008 -0.00019 -0.00027 1.91137 A18 1.92480 0.00000 0.00011 0.00002 0.00013 1.92493 A19 2.00859 -0.00000 0.00001 0.00004 0.00006 2.00864 A20 1.96327 0.00002 -0.00001 0.00001 0.00001 1.96328 A21 1.83994 -0.00001 -0.00029 0.00014 -0.00016 1.83979 A22 1.88047 0.00001 0.00008 0.00011 0.00020 1.88067 A23 1.94121 -0.00001 0.00015 -0.00012 0.00003 1.94124 A24 1.91190 -0.00000 0.00003 -0.00005 -0.00003 1.91188 A25 1.92521 -0.00000 0.00003 -0.00008 -0.00005 1.92516 A26 1.93447 -0.00001 0.00006 -0.00001 0.00006 1.93453 A27 1.98588 0.00005 0.00019 0.00008 0.00027 1.98615 A28 1.81162 -0.00001 0.00012 -0.00002 0.00010 1.81172 A29 1.98453 -0.00004 -0.00012 -0.00020 -0.00032 1.98421 A30 1.88882 0.00002 -0.00019 0.00018 -0.00001 1.88881 A31 1.84510 -0.00001 -0.00008 -0.00001 -0.00008 1.84502 A32 2.23573 0.00009 0.00042 0.00026 0.00071 2.23644 A33 2.01700 -0.00004 0.00021 0.00002 0.00025 2.01726 A34 1.99742 -0.00004 0.00021 0.00008 0.00031 1.99773 A35 2.10402 -0.00004 0.00005 -0.00013 -0.00008 2.10394 A36 2.04945 0.00008 0.00006 0.00011 0.00018 2.04963 A37 2.12905 -0.00004 -0.00013 0.00003 -0.00010 2.12895 A38 1.88400 -0.00002 0.00004 -0.00011 -0.00007 1.88393 A39 1.89266 -0.00001 -0.00003 0.00008 0.00005 1.89271 A40 1.98899 0.00004 0.00026 0.00001 0.00027 1.98926 A41 1.86972 0.00000 0.00018 -0.00013 0.00005 1.86976 A42 1.87852 -0.00002 -0.00001 -0.00012 -0.00014 1.87838 A43 1.94269 0.00001 -0.00002 -0.00002 -0.00004 1.94265 A44 1.94740 0.00001 0.00000 0.00009 0.00009 1.94749 A45 1.95547 -0.00001 -0.00002 0.00011 0.00010 1.95557 A46 1.86945 0.00000 -0.00014 0.00006 -0.00007 1.86938 A47 1.87938 -0.00000 0.00011 -0.00006 0.00005 1.87943 A48 1.87982 0.00002 -0.00008 -0.00001 -0.00009 1.87972 A49 1.93448 0.00003 0.00047 0.00014 0.00060 1.93508 A50 1.94712 0.00001 -0.00038 0.00005 -0.00032 1.94680 A51 1.91427 -0.00005 -0.00026 -0.00008 -0.00034 1.91394 A52 1.89999 -0.00002 -0.00000 -0.00017 -0.00017 1.89982 A53 1.88791 0.00000 0.00024 0.00006 0.00030 1.88820 A54 1.85616 -0.00002 -0.00018 0.00002 -0.00016 1.85600 A55 1.93545 -0.00001 0.00011 -0.00014 -0.00003 1.93542 A56 1.94056 -0.00000 -0.00000 0.00004 0.00004 1.94060 A57 1.90786 0.00001 0.00014 -0.00002 0.00011 1.90798 A58 1.91932 0.00002 0.00005 0.00016 0.00021 1.91953 A59 1.90395 -0.00001 -0.00011 -0.00005 -0.00016 1.90379 D1 0.88523 0.00000 -0.00002 0.00012 0.00010 0.88534 D2 -1.18480 -0.00001 -0.00006 0.00009 0.00003 -1.18477 D3 2.95802 -0.00000 -0.00023 0.00029 0.00006 2.95808 D4 -1.29384 0.00001 -0.00019 0.00029 0.00010 -1.29374 D5 2.91931 -0.00000 -0.00023 0.00026 0.00003 2.91934 D6 0.77895 0.00001 -0.00040 0.00046 0.00006 0.77901 D7 2.92231 0.00001 -0.00023 0.00038 0.00015 2.92247 D8 0.85228 -0.00000 -0.00028 0.00036 0.00008 0.85236 D9 -1.28808 0.00001 -0.00045 0.00056 0.00011 -1.28797 D10 -1.00347 0.00001 0.00031 -0.00029 0.00002 -1.00345 D11 -3.07852 -0.00001 0.00026 -0.00049 -0.00023 -3.07875 D12 1.09865 -0.00002 0.00019 -0.00059 -0.00039 1.09826 D13 1.14009 0.00004 0.00060 -0.00032 0.00027 1.14037 D14 -0.93496 0.00001 0.00055 -0.00053 0.00002 -0.93494 D15 -3.04096 0.00001 0.00048 -0.00062 -0.00014 -3.04111 D16 -3.04074 0.00002 0.00056 -0.00043 0.00013 -3.04060 D17 1.16740 -0.00001 0.00051 -0.00063 -0.00012 1.16728 D18 -0.93861 -0.00001 0.00045 -0.00073 -0.00028 -0.93889 D19 -2.60305 0.00000 0.00050 0.00090 0.00140 -2.60165 D20 0.82951 -0.00002 -0.00353 -0.00066 -0.00419 0.82532 D21 1.55164 -0.00001 0.00024 0.00096 0.00120 1.55284 D22 -1.29898 -0.00004 -0.00379 -0.00060 -0.00439 -1.30337 D23 -0.54359 -0.00000 0.00039 0.00088 0.00127 -0.54232 D24 2.88897 -0.00003 -0.00364 -0.00068 -0.00432 2.88465 D25 -0.82049 0.00001 -0.00018 0.00026 0.00008 -0.82041 D26 1.29787 0.00001 -0.00019 0.00021 0.00002 1.29789 D27 -2.92949 0.00000 -0.00027 0.00025 -0.00002 -2.92951 D28 1.30292 0.00000 -0.00009 0.00016 0.00007 1.30300 D29 -2.86191 -0.00000 -0.00009 0.00011 0.00001 -2.86190 D30 -0.80607 -0.00001 -0.00017 0.00014 -0.00003 -0.80611 D31 -2.90210 0.00001 -0.00019 0.00031 0.00012 -2.90198 D32 -0.78375 0.00000 -0.00020 0.00026 0.00006 -0.78369 D33 1.27208 -0.00000 -0.00028 0.00030 0.00002 1.27210 D34 -1.14527 0.00001 0.00061 0.00061 0.00122 -1.14405 D35 3.00607 0.00000 0.00061 0.00060 0.00120 3.00728 D36 0.96844 0.00001 0.00087 0.00030 0.00117 0.96961 D37 1.11042 0.00001 -0.00044 0.00036 -0.00009 1.11034 D38 -3.08866 0.00000 -0.00036 0.00032 -0.00004 -3.08870 D39 -0.98872 0.00002 -0.00029 0.00044 0.00015 -0.98858 D40 -3.03525 -0.00001 -0.00148 0.00040 -0.00108 -3.03633 D41 1.15133 0.00001 -0.00161 0.00058 -0.00103 1.15030 D42 -0.94038 0.00000 -0.00156 0.00059 -0.00097 -0.94135 D43 -1.00778 -0.00001 0.00017 -0.00011 0.00007 -1.00771 D44 1.25467 -0.00003 0.00022 -0.00032 -0.00010 1.25457 D45 -3.03193 -0.00002 0.00030 -0.00031 -0.00001 -3.03194 D46 0.84059 0.00001 0.00021 -0.00028 -0.00007 0.84052 D47 -1.42258 -0.00002 -0.00000 -0.00021 -0.00022 -1.42279 D48 2.81632 0.00000 0.00029 -0.00021 0.00008 2.81640 D49 -1.21891 0.00001 0.00049 -0.00038 0.00011 -1.21881 D50 2.80111 -0.00002 0.00027 -0.00031 -0.00004 2.80106 D51 0.75682 0.00000 0.00056 -0.00030 0.00026 0.75707 D52 2.93145 0.00002 0.00034 -0.00017 0.00017 2.93162 D53 0.66829 -0.00001 0.00012 -0.00010 0.00002 0.66830 D54 -1.37600 0.00002 0.00041 -0.00009 0.00032 -1.37568 D55 -2.92088 -0.00001 -0.00226 -0.00001 -0.00227 -2.92315 D56 -0.78824 0.00000 -0.00236 0.00002 -0.00234 -0.79058 D57 1.33685 -0.00001 -0.00220 -0.00018 -0.00239 1.33447 D58 1.01466 0.00000 0.00048 -0.00079 -0.00032 1.01434 D59 3.11105 0.00000 0.00057 -0.00083 -0.00026 3.11079 D60 -1.12857 0.00000 0.00039 -0.00084 -0.00045 -1.12902 D61 -3.03149 -0.00000 0.00063 -0.00091 -0.00028 -3.03177 D62 -0.93509 -0.00000 0.00072 -0.00094 -0.00022 -0.93531 D63 1.10847 -0.00000 0.00054 -0.00095 -0.00041 1.10806 D64 -0.96195 -0.00001 0.00028 -0.00081 -0.00053 -0.96248 D65 1.13444 -0.00001 0.00038 -0.00084 -0.00046 1.13398 D66 -3.10518 -0.00001 0.00019 -0.00085 -0.00066 -3.10583 D67 -2.95287 -0.00001 -0.00248 -0.00098 -0.00346 -2.95633 D68 0.22712 -0.00001 -0.00216 -0.00132 -0.00348 0.22364 D69 -0.09952 0.00001 0.00152 0.00055 0.00207 -0.09746 D70 3.08046 0.00001 0.00184 0.00021 0.00205 3.08251 D71 3.07993 0.00002 0.00354 0.00111 0.00465 3.08459 D72 -1.10914 -0.00001 0.00345 0.00109 0.00454 -1.10460 D73 0.99585 0.00002 0.00381 0.00130 0.00511 1.00096 D74 -0.02268 0.00002 0.00386 0.00077 0.00463 -0.01805 D75 2.07143 -0.00001 0.00377 0.00075 0.00452 2.07595 D76 -2.10676 0.00002 0.00413 0.00096 0.00509 -2.10167 D77 -3.13669 -0.00003 -0.00494 -0.00114 -0.00608 3.14042 D78 1.07402 -0.00003 -0.00506 -0.00105 -0.00611 1.06791 D79 -1.04758 -0.00002 -0.00499 -0.00092 -0.00591 -1.05349 D80 -3.10905 0.00001 0.00117 0.00084 0.00201 -3.10703 D81 1.12231 0.00003 0.00108 0.00102 0.00210 1.12441 D82 -0.97377 0.00002 0.00126 0.00080 0.00206 -0.97171 Item Value Threshold Converged? Maximum Force 0.000159 0.002500 YES RMS Force 0.000025 0.001667 YES Maximum Displacement 0.011860 0.010000 NO RMS Displacement 0.002173 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551438 0.000000 3 C 1.541773 2.511452 0.000000 4 O 2.434716 2.869663 1.424024 0.000000 5 C 2.563744 1.539743 2.898429 2.444589 0.000000 6 C 2.943634 2.563459 2.403549 1.424464 1.543525 7 N 1.448294 2.459953 2.501296 2.982922 3.119699 8 C 2.540092 3.744016 3.406096 4.038531 4.494372 9 O 3.624102 4.679186 4.383760 4.747674 5.192879 10 O 2.460988 1.428012 3.000387 3.530639 2.372241 11 O 3.026313 2.362520 3.589027 2.985946 1.428771 12 O 2.388292 3.732245 1.386848 2.278843 4.173214 13 C 3.841383 3.310758 3.084351 2.478616 2.576016 14 O 4.758553 4.554088 3.623137 2.838720 3.778188 15 C 2.992082 4.340129 3.760029 4.787782 5.406496 16 C 3.701713 4.869182 2.358521 2.813107 5.079136 17 H 1.095910 2.157320 2.148840 3.357471 3.480614 18 H 2.166731 1.097949 3.453930 3.806660 2.145285 19 H 2.171740 2.758884 1.103513 2.072534 3.236143 20 H 3.486049 2.148062 3.830691 3.375660 1.100128 21 H 3.845768 3.472703 3.284095 1.996036 2.156689 22 H 2.096696 2.647508 2.900046 2.882203 2.802978 23 H 2.661317 1.957613 3.405978 4.215451 3.221820 24 H 3.794883 3.211854 4.064313 3.141905 1.964329 25 H 4.546853 3.671982 4.046315 3.391959 2.743402 26 H 3.562085 3.079689 2.875902 2.808280 2.874758 27 H 5.442948 5.170864 4.312186 3.719185 4.500756 28 H 4.057544 5.385629 4.760434 5.718640 6.404801 29 H 2.932517 4.422423 3.272221 4.422327 5.444978 30 H 3.013853 4.123013 4.049365 5.185171 5.404355 31 H 4.409901 5.727751 3.260762 3.757102 6.017142 32 H 4.033487 5.052644 2.660721 3.282271 5.358160 33 H 4.098921 5.070110 2.655863 2.514576 4.942855 6 7 8 9 10 6 C 0.000000 7 N 3.632787 0.000000 8 C 4.908899 1.375933 0.000000 9 O 5.611171 2.258880 1.223806 0.000000 10 O 3.042892 3.707744 4.882298 5.933323 0.000000 11 O 2.453700 2.877891 4.129583 4.517531 3.573745 12 O 3.586243 2.836027 3.189852 4.069641 4.271888 13 C 1.533487 4.866537 6.120395 6.955270 3.088236 14 O 2.378037 5.686653 6.818505 7.583648 4.396414 15 C 5.741235 2.477970 1.522213 2.405847 5.146969 16 C 4.108214 4.216118 4.526234 5.279550 5.196645 17 H 3.890169 2.076666 2.708646 3.915879 2.612893 18 H 3.477776 2.583046 3.732010 4.554969 2.091985 19 H 2.648419 3.430666 4.330519 5.390657 2.678932 20 H 2.174576 4.125077 5.495143 6.190681 2.479010 21 H 1.099070 4.247111 5.470619 5.981325 4.062156 22 H 3.359537 1.014671 2.019643 2.423501 4.034028 23 H 3.932011 3.889716 4.882870 5.997281 0.969556 24 H 2.513672 3.601909 4.785131 5.033216 4.307775 25 H 2.142764 5.520468 6.844423 7.640087 3.345907 26 H 2.185134 4.813421 6.012359 6.985571 2.466786 27 H 3.224858 6.488489 7.616034 8.441737 4.766739 28 H 6.732363 3.360560 2.125130 2.502037 6.225480 29 H 5.509592 2.809972 2.168132 3.115151 5.052827 30 H 5.940989 2.781526 2.178892 3.132656 4.765166 31 H 5.116249 4.696366 4.695277 5.320457 6.128435 32 H 4.357552 4.842730 5.245103 6.130057 5.071486 33 H 3.750661 4.528460 4.990347 5.610144 5.468863 11 12 13 14 15 11 O 0.000000 12 O 4.599922 0.000000 13 C 3.799631 4.272679 0.000000 14 O 4.795544 4.483482 1.421162 0.000000 15 C 5.345842 3.296132 6.706276 7.377861 0.000000 16 C 5.611034 1.425629 4.479227 4.243942 4.546119 17 H 4.020730 2.679265 4.538142 5.452878 2.581713 18 H 2.454501 4.529605 4.303710 5.585793 4.384417 19 H 4.249778 2.050006 2.735447 3.276881 4.431467 20 H 2.083865 5.166688 2.673980 3.986244 6.355147 21 H 2.573669 4.273445 2.114792 2.526391 6.471986 22 H 2.160989 3.352546 4.771823 5.567453 3.377378 23 H 4.271995 4.505273 3.973042 5.215461 4.896375 24 H 0.969769 5.010986 3.859109 4.663552 6.075399 25 H 3.939509 5.303046 1.102702 2.094894 7.506950 26 H 4.241210 4.082233 1.096200 2.095435 6.366972 27 H 5.624451 5.151548 1.948015 0.968818 8.062702 28 H 6.208819 4.122913 7.746792 8.360728 1.090651 29 H 5.593581 2.553625 6.322003 6.847003 1.094060 30 H 5.464376 3.875089 6.790922 7.617352 1.097200 31 H 6.408535 2.024994 5.565722 5.281853 4.555449 32 H 6.124812 2.088737 4.360252 4.081054 5.072990 33 H 5.412335 2.087119 4.143988 3.668857 5.293210 16 17 18 19 20 16 C 0.000000 17 H 3.970877 0.000000 18 H 5.779661 2.563405 0.000000 19 H 2.588002 2.432835 3.790569 0.000000 20 H 5.994829 4.262502 2.534564 3.942113 0.000000 21 H 4.647125 4.862832 4.241531 3.641220 2.613593 22 H 4.603668 2.959111 2.717772 3.886707 3.810017 23 H 5.495584 2.407476 2.310339 3.041770 3.362578 24 H 5.851861 4.844130 3.405895 4.729076 2.439152 25 H 5.576836 5.247105 4.508324 3.715549 2.393055 26 H 4.346221 4.021077 4.105799 2.194057 2.978519 27 H 4.797623 6.022292 6.205706 3.759380 4.557644 28 H 5.246460 3.665689 5.348105 5.458329 7.366781 29 H 3.657675 2.474691 4.719420 3.831454 6.414176 30 H 5.166851 2.318772 4.020772 4.541652 6.232181 31 H 1.091906 4.561889 6.554007 3.573617 6.981075 32 H 1.100612 4.133210 6.027414 2.408326 6.151292 33 H 1.093818 4.604681 6.018643 2.958431 5.826974 21 22 23 24 25 21 H 0.000000 22 H 3.743526 0.000000 23 H 4.974169 4.401331 0.000000 24 H 2.203678 2.766852 5.089892 0.000000 25 H 2.443383 5.326240 4.268576 3.920676 0.000000 26 H 3.048331 4.938654 3.220584 4.520951 1.768833 27 H 3.427464 6.437634 5.530466 5.524434 2.363299 28 H 7.397084 4.138789 5.946052 6.898129 8.559492 29 H 6.281340 3.728165 4.835068 6.266172 7.220480 30 H 6.772086 3.737574 4.339952 6.300099 7.506230 31 H 5.594453 5.129697 6.337946 6.650069 6.661186 32 H 5.013368 5.315013 5.310810 6.412129 5.452994 33 H 4.060582 4.684213 5.934628 5.473591 5.212475 26 27 28 29 30 26 H 0.000000 27 H 2.313091 0.000000 28 H 7.435499 9.062136 0.000000 29 H 5.927421 7.477084 1.785891 0.000000 30 H 6.329964 8.237679 1.779520 1.774856 0.000000 31 H 5.428254 5.819219 5.055060 3.610494 5.304245 32 H 4.028721 4.432551 5.832536 4.112521 5.520665 33 H 4.267458 4.296778 5.997173 4.519679 5.953308 31 32 33 31 H 0.000000 32 H 1.788509 0.000000 33 H 1.790232 1.787404 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696614 -0.356375 0.719734 2 6 0 -0.283298 -1.545057 0.903493 3 6 0 -0.118427 0.899251 0.350713 4 8 0 -0.881937 0.663671 -0.828014 5 6 0 -1.242789 -1.693864 -0.291514 6 6 0 -1.875753 -0.350136 -0.711305 7 7 0 1.712022 -0.693677 -0.256344 8 6 0 3.015951 -0.257857 -0.311304 9 8 0 3.703000 -0.474488 -1.300615 10 8 0 -1.109707 -1.363302 2.053810 11 8 0 -0.452691 -2.245424 -1.346461 12 8 0 0.751822 1.950449 0.103737 13 6 0 -3.079052 0.058802 0.146847 14 8 0 -3.638288 1.223822 -0.444493 15 6 0 3.571410 0.449377 0.916873 16 6 0 0.102685 3.200655 -0.115411 17 1 0 1.185075 -0.170142 1.682928 18 1 0 0.301821 -2.471091 0.978266 19 1 0 -0.795939 1.151173 1.184532 20 1 0 -2.035392 -2.398737 0.000404 21 1 0 -2.262544 -0.457226 -1.734476 22 1 0 1.371522 -1.109920 -1.116785 23 1 0 -0.540028 -1.389136 2.837925 24 1 0 -0.953251 -2.174418 -2.174019 25 1 0 -3.793347 -0.781265 0.142160 26 1 0 -2.785826 0.226936 1.189634 27 1 0 -4.380657 1.507661 0.109521 28 1 0 4.621809 0.671479 0.724906 29 1 0 3.028016 1.379017 1.110419 30 1 0 3.500240 -0.181529 1.811715 31 1 0 0.894625 3.930854 -0.294014 32 1 0 -0.477617 3.502080 0.769879 33 1 0 -0.564312 3.153408 -0.981043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7384451 0.3990233 0.3280646 274 basis functions, 516 primitive gaussians, 274 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1298.9413871408 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -859.236147083 A.U. after 8 cycles Convg = 0.4195D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000060448 RMS 0.000011598 Step number 26 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.06D+00 RLast= 1.95D-02 DXMaxT set to 9.33D-01 Eigenvalues --- 0.00149 0.00189 0.00328 0.00410 0.00540 Eigenvalues --- 0.00761 0.00987 0.01159 0.01301 0.01354 Eigenvalues --- 0.01396 0.01554 0.03011 0.03110 0.03716 Eigenvalues --- 0.03898 0.04533 0.04766 0.05005 0.05076 Eigenvalues --- 0.05394 0.05564 0.05840 0.05980 0.06250 Eigenvalues --- 0.06418 0.06539 0.07114 0.07357 0.07485 Eigenvalues --- 0.07583 0.07928 0.09469 0.10029 0.10509 Eigenvalues --- 0.10623 0.11215 0.11782 0.13550 0.14963 Eigenvalues --- 0.15495 0.15940 0.15965 0.15987 0.16048 Eigenvalues --- 0.16061 0.16095 0.16168 0.16320 0.16484 Eigenvalues --- 0.16826 0.17804 0.19375 0.20816 0.21694 Eigenvalues --- 0.22084 0.23489 0.25161 0.25295 0.26128 Eigenvalues --- 0.26461 0.27422 0.27737 0.28984 0.31960 Eigenvalues --- 0.34219 0.34271 0.34325 0.34352 0.34498 Eigenvalues --- 0.34553 0.34620 0.34636 0.34721 0.34818 Eigenvalues --- 0.34864 0.35013 0.35330 0.36447 0.38991 Eigenvalues --- 0.39213 0.40366 0.40491 0.41756 0.42094 Eigenvalues --- 0.43454 0.46840 0.51186 0.51265 0.51445 Eigenvalues --- 0.59599 0.65731 0.979191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.180 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.31656 -0.05196 -0.68045 0.29581 0.21258 DIIS coeff's: -0.07274 -0.05612 0.02225 0.01328 0.00141 DIIS coeff's: 0.00024 -0.00084 Cosine: 0.855 > 0.500 Length: 1.187 GDIIS step was calculated using 12 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.00111637 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93179 0.00000 0.00001 0.00005 0.00005 2.93185 R2 2.91353 0.00000 -0.00007 0.00005 -0.00002 2.91351 R3 2.73688 -0.00003 -0.00000 -0.00009 -0.00009 2.73678 R4 2.07097 0.00000 0.00003 0.00000 0.00003 2.07100 R5 2.90969 -0.00003 -0.00010 -0.00001 -0.00011 2.90958 R6 2.69855 0.00002 0.00002 -0.00001 0.00002 2.69857 R7 2.07482 0.00000 0.00003 -0.00002 0.00001 2.07483 R8 2.69101 0.00003 0.00015 0.00004 0.00020 2.69121 R9 2.62076 -0.00005 -0.00020 -0.00001 -0.00020 2.62056 R10 2.08534 -0.00001 0.00002 -0.00003 -0.00001 2.08533 R11 2.69185 -0.00003 -0.00013 -0.00006 -0.00019 2.69166 R12 2.91684 0.00001 -0.00001 0.00008 0.00007 2.91691 R13 2.69999 0.00002 0.00006 0.00003 0.00009 2.70008 R14 2.07894 0.00000 0.00001 -0.00001 -0.00000 2.07894 R15 2.89787 0.00003 0.00006 0.00007 0.00014 2.89801 R16 2.07694 0.00000 0.00003 -0.00002 0.00001 2.07695 R17 2.60014 -0.00003 0.00004 -0.00011 -0.00006 2.60007 R18 1.91745 -0.00003 -0.00008 0.00000 -0.00008 1.91737 R19 2.31266 0.00002 0.00002 0.00002 0.00003 2.31269 R20 2.87657 -0.00006 -0.00008 -0.00011 -0.00019 2.87637 R21 1.83219 0.00000 -0.00000 0.00001 0.00001 1.83220 R22 1.83260 -0.00000 0.00001 -0.00001 -0.00000 1.83260 R23 2.69405 0.00001 0.00002 0.00001 0.00003 2.69408 R24 2.68561 0.00002 -0.00000 0.00004 0.00004 2.68565 R25 2.08380 -0.00000 0.00002 -0.00001 0.00000 2.08381 R26 2.07152 -0.00001 -0.00002 -0.00002 -0.00004 2.07148 R27 1.83080 0.00000 0.00000 0.00000 0.00001 1.83081 R28 2.06103 0.00000 0.00003 -0.00000 0.00002 2.06105 R29 2.06747 0.00000 -0.00004 0.00003 -0.00001 2.06747 R30 2.07341 -0.00000 -0.00002 0.00003 0.00000 2.07341 R31 2.06340 -0.00000 -0.00002 0.00000 -0.00002 2.06339 R32 2.07985 0.00000 0.00000 -0.00001 -0.00001 2.07985 R33 2.06702 0.00000 -0.00002 0.00002 0.00000 2.06702 A1 1.89487 -0.00000 0.00008 -0.00005 0.00004 1.89491 A2 1.92220 -0.00000 0.00009 -0.00010 -0.00001 1.92219 A3 1.88349 -0.00000 -0.00018 0.00005 -0.00013 1.88335 A4 1.98122 0.00000 -0.00003 -0.00002 -0.00006 1.98116 A5 1.88345 0.00001 0.00009 0.00007 0.00015 1.88361 A6 1.89591 -0.00000 -0.00005 0.00006 0.00000 1.89592 A7 1.95596 -0.00000 -0.00002 0.00003 0.00002 1.95598 A8 1.94273 -0.00001 -0.00007 0.00003 -0.00004 1.94269 A9 1.89408 0.00001 -0.00004 0.00004 -0.00000 1.89408 A10 1.85132 0.00001 0.00021 -0.00010 0.00011 1.85143 A11 1.87909 -0.00000 -0.00004 0.00003 -0.00001 1.87908 A12 1.94003 -0.00000 -0.00005 -0.00003 -0.00007 1.93995 A13 1.92498 -0.00001 -0.00016 -0.00007 -0.00023 1.92475 A14 1.90520 0.00002 0.00003 0.00015 0.00018 1.90537 A15 1.90671 0.00001 0.00014 0.00007 0.00021 1.90692 A16 1.89065 -0.00001 0.00008 -0.00009 -0.00001 1.89064 A17 1.91137 -0.00000 -0.00010 -0.00005 -0.00015 1.91122 A18 1.92493 -0.00001 0.00000 0.00000 0.00000 1.92494 A19 2.00864 -0.00001 -0.00006 -0.00015 -0.00020 2.00844 A20 1.96328 0.00001 -0.00002 0.00003 0.00001 1.96329 A21 1.83979 -0.00001 -0.00014 -0.00003 -0.00016 1.83962 A22 1.88067 0.00000 0.00019 -0.00005 0.00014 1.88081 A23 1.94124 0.00000 -0.00003 0.00006 0.00003 1.94127 A24 1.91188 -0.00000 0.00004 0.00001 0.00005 1.91192 A25 1.92516 -0.00000 -0.00004 -0.00002 -0.00006 1.92509 A26 1.93453 0.00000 -0.00007 -0.00001 -0.00008 1.93445 A27 1.98615 0.00002 0.00024 0.00002 0.00026 1.98641 A28 1.81172 -0.00001 0.00007 -0.00004 0.00003 1.81176 A29 1.98421 -0.00002 -0.00017 0.00001 -0.00017 1.98404 A30 1.88881 0.00000 0.00007 -0.00002 0.00005 1.88886 A31 1.84502 0.00000 -0.00013 0.00005 -0.00008 1.84494 A32 2.23644 0.00002 0.00024 0.00001 0.00025 2.23669 A33 2.01726 -0.00000 0.00004 0.00010 0.00013 2.01739 A34 1.99773 -0.00002 0.00005 -0.00001 0.00003 1.99776 A35 2.10394 -0.00001 -0.00003 -0.00002 -0.00005 2.10389 A36 2.04963 0.00000 0.00000 0.00003 0.00003 2.04966 A37 2.12895 0.00001 0.00002 -0.00000 0.00002 2.12897 A38 1.88393 -0.00000 0.00000 -0.00006 -0.00006 1.88387 A39 1.89271 -0.00001 0.00000 -0.00009 -0.00009 1.89262 A40 1.98926 -0.00001 0.00015 -0.00009 0.00006 1.98932 A41 1.86976 0.00002 0.00001 0.00008 0.00009 1.86985 A42 1.87838 -0.00002 -0.00015 -0.00002 -0.00017 1.87821 A43 1.94265 0.00001 0.00014 0.00005 0.00019 1.94284 A44 1.94749 -0.00001 0.00000 -0.00008 -0.00008 1.94741 A45 1.95557 -0.00001 0.00001 -0.00007 -0.00006 1.95550 A46 1.86938 0.00000 -0.00002 0.00005 0.00003 1.86941 A47 1.87943 -0.00000 -0.00001 0.00003 0.00001 1.87944 A48 1.87972 0.00001 0.00004 0.00002 0.00007 1.87979 A49 1.93508 0.00000 0.00028 -0.00005 0.00023 1.93531 A50 1.94680 0.00001 -0.00014 0.00006 -0.00008 1.94671 A51 1.91394 -0.00000 -0.00017 0.00008 -0.00009 1.91385 A52 1.89982 -0.00001 -0.00011 -0.00005 -0.00015 1.89967 A53 1.88820 -0.00001 0.00008 -0.00007 0.00002 1.88822 A54 1.85600 0.00000 -0.00007 0.00007 -0.00000 1.85599 A55 1.93542 0.00000 0.00006 -0.00005 0.00001 1.93543 A56 1.94060 -0.00000 -0.00005 0.00004 -0.00001 1.94058 A57 1.90798 -0.00000 0.00005 -0.00002 0.00003 1.90801 A58 1.91953 0.00000 0.00014 -0.00005 0.00009 1.91962 A59 1.90379 -0.00001 -0.00012 0.00001 -0.00011 1.90368 D1 0.88534 0.00000 -0.00004 -0.00010 -0.00014 0.88519 D2 -1.18477 -0.00001 -0.00025 -0.00001 -0.00026 -1.18503 D3 2.95808 0.00000 -0.00012 -0.00002 -0.00014 2.95795 D4 -1.29374 0.00000 -0.00012 0.00003 -0.00009 -1.29383 D5 2.91934 -0.00001 -0.00033 0.00012 -0.00021 2.91913 D6 0.77901 -0.00000 -0.00020 0.00011 -0.00009 0.77892 D7 2.92247 0.00001 0.00000 -0.00001 -0.00001 2.92245 D8 0.85236 -0.00000 -0.00021 0.00008 -0.00013 0.85223 D9 -1.28797 0.00000 -0.00008 0.00007 -0.00001 -1.28798 D10 -1.00345 -0.00000 0.00002 -0.00018 -0.00017 -1.00362 D11 -3.07875 0.00000 -0.00000 -0.00012 -0.00012 -3.07888 D12 1.09826 -0.00000 -0.00011 -0.00025 -0.00036 1.09790 D13 1.14037 -0.00000 0.00018 -0.00036 -0.00019 1.14018 D14 -0.93494 0.00000 0.00015 -0.00030 -0.00014 -0.93508 D15 -3.04111 -0.00000 0.00004 -0.00043 -0.00038 -3.04149 D16 -3.04060 -0.00000 0.00015 -0.00025 -0.00011 -3.04071 D17 1.16728 0.00001 0.00012 -0.00019 -0.00007 1.16721 D18 -0.93889 -0.00000 0.00001 -0.00032 -0.00031 -0.93919 D19 -2.60165 0.00001 0.00033 0.00016 0.00050 -2.60116 D20 0.82532 0.00000 -0.00102 -0.00030 -0.00131 0.82401 D21 1.55284 0.00001 0.00018 0.00031 0.00049 1.55333 D22 -1.30337 0.00000 -0.00117 -0.00014 -0.00132 -1.30469 D23 -0.54232 -0.00000 0.00013 0.00020 0.00033 -0.54199 D24 2.88465 -0.00001 -0.00122 -0.00026 -0.00148 2.88317 D25 -0.82041 0.00001 0.00003 0.00021 0.00024 -0.82017 D26 1.29789 0.00001 -0.00011 0.00028 0.00017 1.29806 D27 -2.92951 0.00000 -0.00013 0.00022 0.00008 -2.92943 D28 1.30300 0.00000 0.00007 0.00019 0.00026 1.30326 D29 -2.86190 0.00000 -0.00006 0.00026 0.00020 -2.86170 D30 -0.80611 -0.00000 -0.00009 0.00020 0.00011 -0.80600 D31 -2.90198 0.00000 0.00011 0.00012 0.00023 -2.90175 D32 -0.78369 0.00000 -0.00003 0.00019 0.00017 -0.78352 D33 1.27210 -0.00000 -0.00005 0.00013 0.00008 1.27218 D34 -1.14405 0.00001 0.00066 0.00025 0.00091 -1.14314 D35 3.00728 0.00001 0.00058 0.00027 0.00085 3.00813 D36 0.96961 0.00000 0.00053 0.00030 0.00083 0.97044 D37 1.11034 0.00001 0.00019 0.00035 0.00054 1.11088 D38 -3.08870 0.00003 0.00018 0.00044 0.00062 -3.08808 D39 -0.98858 0.00000 0.00017 0.00035 0.00052 -0.98805 D40 -3.03633 -0.00001 -0.00074 -0.00003 -0.00077 -3.03710 D41 1.15030 -0.00001 -0.00061 0.00002 -0.00059 1.14971 D42 -0.94135 0.00001 -0.00054 0.00014 -0.00040 -0.94175 D43 -1.00771 -0.00001 -0.00032 -0.00022 -0.00054 -1.00825 D44 1.25457 -0.00002 -0.00041 -0.00021 -0.00062 1.25395 D45 -3.03194 -0.00001 -0.00041 -0.00017 -0.00058 -3.03251 D46 0.84052 0.00001 0.00019 -0.00003 0.00015 0.84068 D47 -1.42279 -0.00001 0.00006 -0.00005 0.00001 -1.42278 D48 2.81640 -0.00000 0.00028 -0.00010 0.00018 2.81658 D49 -1.21881 0.00001 0.00040 -0.00006 0.00034 -1.21847 D50 2.80106 -0.00000 0.00027 -0.00008 0.00019 2.80125 D51 0.75707 0.00000 0.00049 -0.00013 0.00036 0.75743 D52 2.93162 0.00001 0.00044 -0.00008 0.00036 2.93198 D53 0.66830 -0.00000 0.00031 -0.00009 0.00022 0.66852 D54 -1.37568 0.00000 0.00053 -0.00014 0.00039 -1.37530 D55 -2.92315 0.00000 -0.00071 0.00042 -0.00029 -2.92344 D56 -0.79058 0.00001 -0.00084 0.00047 -0.00037 -0.79095 D57 1.33447 0.00001 -0.00084 0.00051 -0.00033 1.33413 D58 1.01434 0.00000 0.00027 -0.00048 -0.00021 1.01413 D59 3.11079 -0.00000 0.00020 -0.00055 -0.00034 3.11045 D60 -1.12902 -0.00000 0.00017 -0.00047 -0.00030 -1.12932 D61 -3.03177 0.00001 0.00024 -0.00048 -0.00024 -3.03201 D62 -0.93531 -0.00000 0.00017 -0.00055 -0.00038 -0.93569 D63 1.10806 0.00000 0.00013 -0.00047 -0.00034 1.10772 D64 -0.96248 0.00000 0.00014 -0.00047 -0.00033 -0.96281 D65 1.13398 -0.00001 0.00007 -0.00053 -0.00046 1.13351 D66 -3.10583 -0.00000 0.00003 -0.00046 -0.00042 -3.10626 D67 -2.95633 -0.00000 -0.00068 -0.00051 -0.00119 -2.95751 D68 0.22364 -0.00000 -0.00056 -0.00060 -0.00116 0.22248 D69 -0.09746 0.00000 0.00066 -0.00004 0.00062 -0.09684 D70 3.08251 0.00000 0.00078 -0.00013 0.00065 3.08316 D71 3.08459 0.00000 0.00173 0.00048 0.00221 3.08680 D72 -1.10460 0.00001 0.00172 0.00057 0.00228 -1.10231 D73 1.00096 0.00000 0.00192 0.00049 0.00241 1.00337 D74 -0.01805 0.00000 0.00185 0.00039 0.00225 -0.01580 D75 2.07595 0.00001 0.00184 0.00048 0.00232 2.07827 D76 -2.10167 0.00000 0.00204 0.00040 0.00244 -2.09923 D77 3.14042 -0.00001 -0.00241 -0.00042 -0.00284 3.13758 D78 1.06791 -0.00001 -0.00246 -0.00041 -0.00288 1.06503 D79 -1.05349 -0.00001 -0.00232 -0.00042 -0.00274 -1.05623 D80 -3.10703 0.00000 0.00089 0.00077 0.00166 -3.10538 D81 1.12441 0.00001 0.00106 0.00079 0.00185 1.12626 D82 -0.97171 0.00002 0.00108 0.00083 0.00191 -0.96980 Item Value Threshold Converged? Maximum Force 0.000060 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.007867 0.010000 YES RMS Displacement 0.001116 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5514 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5418 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4483 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5397 -DE/DX = 0.0 ! ! R6 R(2,10) 1.428 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.424 -DE/DX = 0.0 ! ! R9 R(3,12) 1.3868 -DE/DX = 0.0 ! ! R10 R(3,19) 1.1035 -DE/DX = 0.0 ! ! R11 R(4,6) 1.4245 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5435 -DE/DX = 0.0 ! ! R13 R(5,11) 1.4288 -DE/DX = 0.0 ! ! R14 R(5,20) 1.1001 -DE/DX = 0.0 ! ! R15 R(6,13) 1.5335 -DE/DX = 0.0 ! ! R16 R(6,21) 1.0991 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3759 -DE/DX = 0.0 ! ! R18 R(7,22) 1.0147 -DE/DX = 0.0 ! ! R19 R(8,9) 1.2238 -DE/DX = 0.0 ! ! R20 R(8,15) 1.5222 -DE/DX = -0.0001 ! ! R21 R(10,23) 0.9696 -DE/DX = 0.0 ! ! R22 R(11,24) 0.9698 -DE/DX = 0.0 ! ! R23 R(12,16) 1.4256 -DE/DX = 0.0 ! ! R24 R(13,14) 1.4212 -DE/DX = 0.0 ! ! R25 R(13,25) 1.1027 -DE/DX = 0.0 ! ! R26 R(13,26) 1.0962 -DE/DX = 0.0 ! ! R27 R(14,27) 0.9688 -DE/DX = 0.0 ! ! R28 R(15,28) 1.0907 -DE/DX = 0.0 ! ! R29 R(15,29) 1.0941 -DE/DX = 0.0 ! ! R30 R(15,30) 1.0972 -DE/DX = 0.0 ! ! R31 R(16,31) 1.0919 -DE/DX = 0.0 ! ! R32 R(16,32) 1.1006 -DE/DX = 0.0 ! ! R33 R(16,33) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5682 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.1338 -DE/DX = 0.0 ! ! A3 A(2,1,17) 107.9158 -DE/DX = 0.0 ! ! A4 A(3,1,7) 113.5153 -DE/DX = 0.0 ! ! A5 A(3,1,17) 107.9139 -DE/DX = 0.0 ! ! A6 A(7,1,17) 108.6279 -DE/DX = 0.0 ! ! A7 A(1,2,5) 112.0683 -DE/DX = 0.0 ! ! A8 A(1,2,10) 111.3102 -DE/DX = 0.0 ! ! A9 A(1,2,18) 108.5226 -DE/DX = 0.0 ! ! A10 A(5,2,10) 106.0729 -DE/DX = 0.0 ! ! A11 A(5,2,18) 107.6639 -DE/DX = 0.0 ! ! A12 A(10,2,18) 111.1553 -DE/DX = 0.0 ! ! A13 A(1,3,4) 110.2934 -DE/DX = 0.0 ! ! A14 A(1,3,12) 109.1597 -DE/DX = 0.0 ! ! A15 A(1,3,19) 109.2464 -DE/DX = 0.0 ! ! A16 A(4,3,12) 108.3264 -DE/DX = 0.0 ! ! A17 A(4,3,19) 109.5136 -DE/DX = 0.0 ! ! A18 A(12,3,19) 110.2906 -DE/DX = 0.0 ! ! A19 A(3,4,6) 115.0868 -DE/DX = 0.0 ! ! A20 A(2,5,6) 112.4875 -DE/DX = 0.0 ! ! A21 A(2,5,11) 105.412 -DE/DX = 0.0 ! ! A22 A(2,5,20) 107.7545 -DE/DX = 0.0 ! ! A23 A(6,5,11) 111.2247 -DE/DX = 0.0 ! ! A24 A(6,5,20) 109.5424 -DE/DX = 0.0 ! ! A25 A(11,5,20) 110.3034 -DE/DX = 0.0 ! ! A26 A(4,6,5) 110.8405 -DE/DX = 0.0 ! ! A27 A(4,6,13) 113.7979 -DE/DX = 0.0 ! ! A28 A(4,6,21) 103.8041 -DE/DX = 0.0 ! ! A29 A(5,6,13) 113.6868 -DE/DX = 0.0 ! ! A30 A(5,6,21) 108.2207 -DE/DX = 0.0 ! ! A31 A(13,6,21) 105.7117 -DE/DX = 0.0 ! ! A32 A(1,7,8) 128.1388 -DE/DX = 0.0 ! ! A33 A(1,7,22) 115.5803 -DE/DX = 0.0 ! ! A34 A(8,7,22) 114.4614 -DE/DX = 0.0 ! ! A35 A(7,8,9) 120.5471 -DE/DX = 0.0 ! ! A36 A(7,8,15) 117.435 -DE/DX = 0.0 ! ! A37 A(9,8,15) 121.9799 -DE/DX = 0.0 ! ! A38 A(2,10,23) 107.9413 -DE/DX = 0.0 ! ! A39 A(5,11,24) 108.4443 -DE/DX = 0.0 ! ! A40 A(3,12,16) 113.9764 -DE/DX = 0.0 ! ! A41 A(6,13,14) 107.1296 -DE/DX = 0.0 ! ! A42 A(6,13,25) 107.6231 -DE/DX = 0.0 ! ! A43 A(6,13,26) 111.3058 -DE/DX = 0.0 ! ! A44 A(14,13,25) 111.5831 -DE/DX = 0.0 ! ! A45 A(14,13,26) 112.0458 -DE/DX = 0.0 ! ! A46 A(25,13,26) 107.1075 -DE/DX = 0.0 ! ! A47 A(13,14,27) 107.6833 -DE/DX = 0.0 ! ! A48 A(8,15,28) 107.7002 -DE/DX = 0.0 ! ! A49 A(8,15,29) 110.872 -DE/DX = 0.0 ! ! A50 A(8,15,30) 111.5433 -DE/DX = 0.0 ! ! A51 A(28,15,29) 109.6605 -DE/DX = 0.0 ! ! A52 A(28,15,30) 108.8516 -DE/DX = 0.0 ! ! A53 A(29,15,30) 108.186 -DE/DX = 0.0 ! ! A54 A(12,16,31) 106.3407 -DE/DX = 0.0 ! ! A55 A(12,16,32) 110.8916 -DE/DX = 0.0 ! ! A56 A(12,16,33) 111.188 -DE/DX = 0.0 ! ! A57 A(31,16,32) 109.3191 -DE/DX = 0.0 ! ! A58 A(31,16,33) 109.9809 -DE/DX = 0.0 ! ! A59 A(32,16,33) 109.0793 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 50.726 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -67.8824 -DE/DX = 0.0 ! ! D3 D(3,1,2,18) 169.4856 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -74.1257 -DE/DX = 0.0 ! ! D5 D(7,1,2,10) 167.2659 -DE/DX = 0.0 ! ! D6 D(7,1,2,18) 44.6339 -DE/DX = 0.0 ! ! D7 D(17,1,2,5) 167.445 -DE/DX = 0.0 ! ! D8 D(17,1,2,10) 48.8367 -DE/DX = 0.0 ! ! D9 D(17,1,2,18) -73.7953 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) -57.4935 -DE/DX = 0.0 ! ! D11 D(2,1,3,12) -176.3996 -DE/DX = 0.0 ! ! D12 D(2,1,3,19) 62.9258 -DE/DX = 0.0 ! ! D13 D(7,1,3,4) 65.3381 -DE/DX = 0.0 ! ! D14 D(7,1,3,12) -53.568 -DE/DX = 0.0 ! ! D15 D(7,1,3,19) -174.2425 -DE/DX = 0.0 ! ! D16 D(17,1,3,4) -174.2138 -DE/DX = 0.0 ! ! D17 D(17,1,3,12) 66.8802 -DE/DX = 0.0 ! ! D18 D(17,1,3,19) -53.7944 -DE/DX = 0.0 ! ! D19 D(2,1,7,8) -149.0638 -DE/DX = 0.0 ! ! D20 D(2,1,7,22) 47.2875 -DE/DX = 0.0 ! ! D21 D(3,1,7,8) 88.9711 -DE/DX = 0.0 ! ! D22 D(3,1,7,22) -74.6777 -DE/DX = 0.0 ! ! D23 D(17,1,7,8) -31.0728 -DE/DX = 0.0 ! ! D24 D(17,1,7,22) 165.2784 -DE/DX = 0.0 ! ! D25 D(1,2,5,6) -47.0059 -DE/DX = 0.0 ! ! D26 D(1,2,5,11) 74.3634 -DE/DX = 0.0 ! ! D27 D(1,2,5,20) -167.8485 -DE/DX = 0.0 ! ! D28 D(10,2,5,6) 74.6562 -DE/DX = 0.0 ! ! D29 D(10,2,5,11) -163.9745 -DE/DX = 0.0 ! ! D30 D(10,2,5,20) -46.1865 -DE/DX = 0.0 ! ! D31 D(18,2,5,6) -166.2714 -DE/DX = 0.0 ! ! D32 D(18,2,5,11) -44.9021 -DE/DX = 0.0 ! ! D33 D(18,2,5,20) 72.8859 -DE/DX = 0.0 ! ! D34 D(1,2,10,23) -65.5492 -DE/DX = 0.0 ! ! D35 D(5,2,10,23) 172.3044 -DE/DX = 0.0 ! ! D36 D(18,2,10,23) 55.5547 -DE/DX = 0.0 ! ! D37 D(1,3,4,6) 63.6175 -DE/DX = 0.0 ! ! D38 D(12,3,4,6) -176.9696 -DE/DX = 0.0 ! ! D39 D(19,3,4,6) -56.6413 -DE/DX = 0.0 ! ! D40 D(1,3,12,16) -173.9689 -DE/DX = 0.0 ! ! D41 D(4,3,12,16) 65.9075 -DE/DX = 0.0 ! ! D42 D(19,3,12,16) -53.9353 -DE/DX = 0.0 ! ! D43 D(3,4,6,5) -57.7377 -DE/DX = 0.0 ! ! D44 D(3,4,6,13) 71.8818 -DE/DX = 0.0 ! ! D45 D(3,4,6,21) -173.7172 -DE/DX = 0.0 ! ! D46 D(2,5,6,4) 48.1583 -DE/DX = 0.0 ! ! D47 D(2,5,6,13) -81.5201 -DE/DX = 0.0 ! ! D48 D(2,5,6,21) 161.3679 -DE/DX = 0.0 ! ! D49 D(11,5,6,4) -69.8324 -DE/DX = 0.0 ! ! D50 D(11,5,6,13) 160.4892 -DE/DX = 0.0 ! ! D51 D(11,5,6,21) 43.3772 -DE/DX = 0.0 ! ! D52 D(20,5,6,4) 167.9695 -DE/DX = 0.0 ! ! D53 D(20,5,6,13) 38.291 -DE/DX = 0.0 ! ! D54 D(20,5,6,21) -78.8209 -DE/DX = 0.0 ! ! D55 D(2,5,11,24) -167.484 -DE/DX = 0.0 ! ! D56 D(6,5,11,24) -45.297 -DE/DX = 0.0 ! ! D57 D(20,5,11,24) 76.4593 -DE/DX = 0.0 ! ! D58 D(4,6,13,14) 58.1172 -DE/DX = 0.0 ! ! D59 D(4,6,13,25) 178.2354 -DE/DX = 0.0 ! ! D60 D(4,6,13,26) -64.6879 -DE/DX = 0.0 ! ! D61 D(5,6,13,14) -173.7077 -DE/DX = 0.0 ! ! D62 D(5,6,13,25) -53.5896 -DE/DX = 0.0 ! ! D63 D(5,6,13,26) 63.4871 -DE/DX = 0.0 ! ! D64 D(21,6,13,14) -55.146 -DE/DX = 0.0 ! ! D65 D(21,6,13,25) 64.9721 -DE/DX = 0.0 ! ! D66 D(21,6,13,26) -177.9512 -DE/DX = 0.0 ! ! D67 D(1,7,8,9) -169.385 -DE/DX = 0.0 ! ! D68 D(1,7,8,15) 12.8136 -DE/DX = 0.0 ! ! D69 D(22,7,8,9) -5.5838 -DE/DX = 0.0 ! ! D70 D(22,7,8,15) 176.6148 -DE/DX = 0.0 ! ! D71 D(7,8,15,28) 176.7338 -DE/DX = 0.0 ! ! D72 D(7,8,15,29) -63.2889 -DE/DX = 0.0 ! ! D73 D(7,8,15,30) 57.351 -DE/DX = 0.0 ! ! D74 D(9,8,15,28) -1.0339 -DE/DX = 0.0 ! ! D75 D(9,8,15,29) 118.9434 -DE/DX = 0.0 ! ! D76 D(9,8,15,30) -120.4167 -DE/DX = 0.0 ! ! D77 D(3,12,16,31) 179.9327 -DE/DX = 0.0 ! ! D78 D(3,12,16,32) 61.1868 -DE/DX = 0.0 ! ! D79 D(3,12,16,33) -60.3606 -DE/DX = 0.0 ! ! D80 D(6,13,14,27) -178.0199 -DE/DX = 0.0 ! ! D81 D(25,13,14,27) 64.424 -DE/DX = 0.0 ! ! D82 D(26,13,14,27) -55.675 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551438 0.000000 3 C 1.541773 2.511452 0.000000 4 O 2.434716 2.869663 1.424024 0.000000 5 C 2.563744 1.539743 2.898429 2.444589 0.000000 6 C 2.943634 2.563459 2.403549 1.424464 1.543525 7 N 1.448294 2.459953 2.501296 2.982922 3.119699 8 C 2.540092 3.744016 3.406096 4.038531 4.494372 9 O 3.624102 4.679186 4.383760 4.747674 5.192879 10 O 2.460988 1.428012 3.000387 3.530639 2.372241 11 O 3.026313 2.362520 3.589027 2.985946 1.428771 12 O 2.388292 3.732245 1.386848 2.278843 4.173214 13 C 3.841383 3.310758 3.084351 2.478616 2.576016 14 O 4.758553 4.554088 3.623137 2.838720 3.778188 15 C 2.992082 4.340129 3.760029 4.787782 5.406496 16 C 3.701713 4.869182 2.358521 2.813107 5.079136 17 H 1.095910 2.157320 2.148840 3.357471 3.480614 18 H 2.166731 1.097949 3.453930 3.806660 2.145285 19 H 2.171740 2.758884 1.103513 2.072534 3.236143 20 H 3.486049 2.148062 3.830691 3.375660 1.100128 21 H 3.845768 3.472703 3.284095 1.996036 2.156689 22 H 2.096696 2.647508 2.900046 2.882203 2.802978 23 H 2.661317 1.957613 3.405978 4.215451 3.221820 24 H 3.794883 3.211854 4.064313 3.141905 1.964329 25 H 4.546853 3.671982 4.046315 3.391959 2.743402 26 H 3.562085 3.079689 2.875902 2.808280 2.874758 27 H 5.442948 5.170864 4.312186 3.719185 4.500756 28 H 4.057544 5.385629 4.760434 5.718640 6.404801 29 H 2.932517 4.422423 3.272221 4.422327 5.444978 30 H 3.013853 4.123013 4.049365 5.185171 5.404355 31 H 4.409901 5.727751 3.260762 3.757102 6.017142 32 H 4.033487 5.052644 2.660721 3.282271 5.358160 33 H 4.098921 5.070110 2.655863 2.514576 4.942855 6 7 8 9 10 6 C 0.000000 7 N 3.632787 0.000000 8 C 4.908899 1.375933 0.000000 9 O 5.611171 2.258880 1.223806 0.000000 10 O 3.042892 3.707744 4.882298 5.933323 0.000000 11 O 2.453700 2.877891 4.129583 4.517531 3.573745 12 O 3.586243 2.836027 3.189852 4.069641 4.271888 13 C 1.533487 4.866537 6.120395 6.955270 3.088236 14 O 2.378037 5.686653 6.818505 7.583648 4.396414 15 C 5.741235 2.477970 1.522213 2.405847 5.146969 16 C 4.108214 4.216118 4.526234 5.279550 5.196645 17 H 3.890169 2.076666 2.708646 3.915879 2.612893 18 H 3.477776 2.583046 3.732010 4.554969 2.091985 19 H 2.648419 3.430666 4.330519 5.390657 2.678932 20 H 2.174576 4.125077 5.495143 6.190681 2.479010 21 H 1.099070 4.247111 5.470619 5.981325 4.062156 22 H 3.359537 1.014671 2.019643 2.423501 4.034028 23 H 3.932011 3.889716 4.882870 5.997281 0.969556 24 H 2.513672 3.601909 4.785131 5.033216 4.307775 25 H 2.142764 5.520468 6.844423 7.640087 3.345907 26 H 2.185134 4.813421 6.012359 6.985571 2.466786 27 H 3.224858 6.488489 7.616034 8.441737 4.766739 28 H 6.732363 3.360560 2.125130 2.502037 6.225480 29 H 5.509592 2.809972 2.168132 3.115151 5.052827 30 H 5.940989 2.781526 2.178892 3.132656 4.765166 31 H 5.116249 4.696366 4.695277 5.320457 6.128435 32 H 4.357552 4.842730 5.245103 6.130057 5.071486 33 H 3.750661 4.528460 4.990347 5.610144 5.468863 11 12 13 14 15 11 O 0.000000 12 O 4.599922 0.000000 13 C 3.799631 4.272679 0.000000 14 O 4.795544 4.483482 1.421162 0.000000 15 C 5.345842 3.296132 6.706276 7.377861 0.000000 16 C 5.611034 1.425629 4.479227 4.243942 4.546119 17 H 4.020730 2.679265 4.538142 5.452878 2.581713 18 H 2.454501 4.529605 4.303710 5.585793 4.384417 19 H 4.249778 2.050006 2.735447 3.276881 4.431467 20 H 2.083865 5.166688 2.673980 3.986244 6.355147 21 H 2.573669 4.273445 2.114792 2.526391 6.471986 22 H 2.160989 3.352546 4.771823 5.567453 3.377378 23 H 4.271995 4.505273 3.973042 5.215461 4.896375 24 H 0.969769 5.010986 3.859109 4.663552 6.075399 25 H 3.939509 5.303046 1.102702 2.094894 7.506950 26 H 4.241210 4.082233 1.096200 2.095435 6.366972 27 H 5.624451 5.151548 1.948015 0.968818 8.062702 28 H 6.208819 4.122913 7.746792 8.360728 1.090651 29 H 5.593581 2.553625 6.322003 6.847003 1.094060 30 H 5.464376 3.875089 6.790922 7.617352 1.097200 31 H 6.408535 2.024994 5.565722 5.281853 4.555449 32 H 6.124812 2.088737 4.360252 4.081054 5.072990 33 H 5.412335 2.087119 4.143988 3.668857 5.293210 16 17 18 19 20 16 C 0.000000 17 H 3.970877 0.000000 18 H 5.779661 2.563405 0.000000 19 H 2.588002 2.432835 3.790569 0.000000 20 H 5.994829 4.262502 2.534564 3.942113 0.000000 21 H 4.647125 4.862832 4.241531 3.641220 2.613593 22 H 4.603668 2.959111 2.717772 3.886707 3.810017 23 H 5.495584 2.407476 2.310339 3.041770 3.362578 24 H 5.851861 4.844130 3.405895 4.729076 2.439152 25 H 5.576836 5.247105 4.508324 3.715549 2.393055 26 H 4.346221 4.021077 4.105799 2.194057 2.978519 27 H 4.797623 6.022292 6.205706 3.759380 4.557644 28 H 5.246460 3.665689 5.348105 5.458329 7.366781 29 H 3.657675 2.474691 4.719420 3.831454 6.414176 30 H 5.166851 2.318772 4.020772 4.541652 6.232181 31 H 1.091906 4.561889 6.554007 3.573617 6.981075 32 H 1.100612 4.133210 6.027414 2.408326 6.151292 33 H 1.093818 4.604681 6.018643 2.958431 5.826974 21 22 23 24 25 21 H 0.000000 22 H 3.743526 0.000000 23 H 4.974169 4.401331 0.000000 24 H 2.203678 2.766852 5.089892 0.000000 25 H 2.443383 5.326240 4.268576 3.920676 0.000000 26 H 3.048331 4.938654 3.220584 4.520951 1.768833 27 H 3.427464 6.437634 5.530466 5.524434 2.363299 28 H 7.397084 4.138789 5.946052 6.898129 8.559492 29 H 6.281340 3.728165 4.835068 6.266172 7.220480 30 H 6.772086 3.737574 4.339952 6.300099 7.506230 31 H 5.594453 5.129697 6.337946 6.650069 6.661186 32 H 5.013368 5.315013 5.310810 6.412129 5.452994 33 H 4.060582 4.684213 5.934628 5.473591 5.212475 26 27 28 29 30 26 H 0.000000 27 H 2.313091 0.000000 28 H 7.435499 9.062136 0.000000 29 H 5.927421 7.477084 1.785891 0.000000 30 H 6.329964 8.237679 1.779520 1.774856 0.000000 31 H 5.428254 5.819219 5.055060 3.610494 5.304245 32 H 4.028721 4.432551 5.832536 4.112521 5.520665 33 H 4.267458 4.296778 5.997173 4.519679 5.953308 31 32 33 31 H 0.000000 32 H 1.788509 0.000000 33 H 1.790232 1.787404 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696614 -0.356375 0.719734 2 6 0 -0.283298 -1.545057 0.903493 3 6 0 -0.118427 0.899251 0.350713 4 8 0 -0.881937 0.663671 -0.828014 5 6 0 -1.242789 -1.693864 -0.291514 6 6 0 -1.875753 -0.350136 -0.711305 7 7 0 1.712022 -0.693677 -0.256344 8 6 0 3.015951 -0.257857 -0.311304 9 8 0 3.703000 -0.474488 -1.300615 10 8 0 -1.109707 -1.363302 2.053810 11 8 0 -0.452691 -2.245424 -1.346461 12 8 0 0.751822 1.950449 0.103737 13 6 0 -3.079052 0.058802 0.146847 14 8 0 -3.638288 1.223822 -0.444493 15 6 0 3.571410 0.449377 0.916873 16 6 0 0.102685 3.200655 -0.115411 17 1 0 1.185075 -0.170142 1.682928 18 1 0 0.301821 -2.471091 0.978266 19 1 0 -0.795939 1.151173 1.184532 20 1 0 -2.035392 -2.398737 0.000404 21 1 0 -2.262544 -0.457226 -1.734476 22 1 0 1.371522 -1.109920 -1.116785 23 1 0 -0.540028 -1.389136 2.837925 24 1 0 -0.953251 -2.174418 -2.174019 25 1 0 -3.793347 -0.781265 0.142160 26 1 0 -2.785826 0.226936 1.189634 27 1 0 -4.380657 1.507661 0.109521 28 1 0 4.621809 0.671479 0.724906 29 1 0 3.028016 1.379017 1.110419 30 1 0 3.500240 -0.181529 1.811715 31 1 0 0.894625 3.930854 -0.294014 32 1 0 -0.477617 3.502080 0.769879 33 1 0 -0.564312 3.153408 -0.981043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7384451 0.3990233 0.3280646 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17263 -19.16762 -19.16016 -19.15553 -19.15191 Alpha occ. eigenvalues -- -19.08770 -14.33539 -10.28588 -10.26828 -10.25663 Alpha occ. eigenvalues -- -10.25497 -10.25108 -10.23952 -10.23356 -10.22668 Alpha occ. eigenvalues -- -10.17278 -1.07784 -1.04929 -1.03760 -1.02709 Alpha occ. eigenvalues -- -1.00944 -1.00744 -0.90615 -0.78887 -0.77360 Alpha occ. eigenvalues -- -0.72116 -0.71650 -0.68331 -0.64448 -0.62634 Alpha occ. eigenvalues -- -0.58489 -0.55959 -0.54976 -0.53463 -0.51935 Alpha occ. eigenvalues -- -0.50523 -0.50203 -0.48122 -0.47348 -0.46132 Alpha occ. eigenvalues -- -0.45509 -0.44389 -0.43522 -0.42465 -0.42307 Alpha occ. eigenvalues -- -0.40569 -0.40062 -0.39849 -0.38575 -0.37763 Alpha occ. eigenvalues -- -0.36860 -0.36277 -0.34962 -0.34034 -0.33066 Alpha occ. eigenvalues -- -0.31721 -0.30054 -0.29148 -0.27747 -0.27261 Alpha occ. eigenvalues -- -0.26361 -0.23076 -0.22379 Alpha virt. eigenvalues -- 0.04051 0.04532 0.06031 0.06175 0.09052 Alpha virt. eigenvalues -- 0.10730 0.11113 0.11939 0.13061 0.13379 Alpha virt. eigenvalues -- 0.14790 0.15138 0.15592 0.16049 0.17206 Alpha virt. eigenvalues -- 0.17810 0.18057 0.18745 0.19968 0.20472 Alpha virt. eigenvalues -- 0.20583 0.21359 0.22321 0.22809 0.23856 Alpha virt. eigenvalues -- 0.24597 0.25229 0.26078 0.29274 0.29859 Alpha virt. eigenvalues -- 0.31570 0.32549 0.35643 0.39381 0.49259 Alpha virt. eigenvalues -- 0.50590 0.52240 0.53079 0.53629 0.54767 Alpha virt. eigenvalues -- 0.55979 0.56610 0.57505 0.58811 0.59910 Alpha virt. eigenvalues -- 0.60410 0.61104 0.62267 0.63809 0.64782 Alpha virt. eigenvalues -- 0.65621 0.65828 0.67385 0.69866 0.71276 Alpha virt. eigenvalues -- 0.72333 0.74007 0.75056 0.76478 0.77476 Alpha virt. eigenvalues -- 0.78619 0.79428 0.81249 0.82798 0.84090 Alpha virt. eigenvalues -- 0.84271 0.85161 0.85421 0.86306 0.88290 Alpha virt. eigenvalues -- 0.89169 0.89592 0.90380 0.91429 0.91815 Alpha virt. eigenvalues -- 0.92901 0.93420 0.94851 0.95054 0.96999 Alpha virt. eigenvalues -- 0.97692 0.99277 1.00014 1.00782 1.02636 Alpha virt. eigenvalues -- 1.02953 1.04665 1.07009 1.07885 1.09058 Alpha virt. eigenvalues -- 1.09873 1.11501 1.12859 1.15529 1.18095 Alpha virt. eigenvalues -- 1.21008 1.22193 1.24236 1.25680 1.27058 Alpha virt. eigenvalues -- 1.29719 1.31857 1.35647 1.36991 1.38755 Alpha virt. eigenvalues -- 1.39663 1.40278 1.42674 1.44514 1.47662 Alpha virt. eigenvalues -- 1.48035 1.50267 1.52681 1.55116 1.55938 Alpha virt. eigenvalues -- 1.59695 1.61581 1.63872 1.65065 1.67020 Alpha virt. eigenvalues -- 1.68383 1.69494 1.72357 1.72852 1.73363 Alpha virt. eigenvalues -- 1.76218 1.77175 1.80529 1.82104 1.82640 Alpha virt. eigenvalues -- 1.83483 1.84795 1.86023 1.86776 1.89095 Alpha virt. eigenvalues -- 1.91129 1.91971 1.93839 1.95177 1.97694 Alpha virt. eigenvalues -- 1.98778 2.00396 2.03482 2.04137 2.05590 Alpha virt. eigenvalues -- 2.06072 2.07743 2.09097 2.09646 2.10882 Alpha virt. eigenvalues -- 2.11693 2.12922 2.14783 2.15261 2.18208 Alpha virt. eigenvalues -- 2.19018 2.19540 2.22136 2.23194 2.24910 Alpha virt. eigenvalues -- 2.27873 2.29294 2.30686 2.34985 2.36976 Alpha virt. eigenvalues -- 2.38211 2.42167 2.43213 2.45035 2.45166 Alpha virt. eigenvalues -- 2.47038 2.49698 2.50055 2.51763 2.55201 Alpha virt. eigenvalues -- 2.57524 2.59268 2.64871 2.68136 2.69642 Alpha virt. eigenvalues -- 2.72481 2.73997 2.75808 2.79299 2.83482 Alpha virt. eigenvalues -- 2.85644 2.88096 2.90322 2.93453 2.99263 Alpha virt. eigenvalues -- 3.01290 3.02108 3.04209 3.08336 3.18226 Alpha virt. eigenvalues -- 3.75396 3.80266 3.90586 4.01167 4.03567 Alpha virt. eigenvalues -- 4.04636 4.08744 4.23380 4.26651 4.30849 Alpha virt. eigenvalues -- 4.37481 4.43842 4.56304 4.66904 4.73939 Alpha virt. eigenvalues -- 4.78962 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.043048 2 C 0.097680 3 C 0.416086 4 O -0.495831 5 C 0.124819 6 C 0.096151 7 N -0.584873 8 C 0.589699 9 O -0.505209 10 O -0.636210 11 O -0.633485 12 O -0.479794 13 C -0.061067 14 O -0.614506 15 C -0.553971 16 C -0.208359 17 H 0.134318 18 H 0.156406 19 H 0.107097 20 H 0.137896 21 H 0.141693 22 H 0.353627 23 H 0.401716 24 H 0.403158 25 H 0.121509 26 H 0.156237 27 H 0.395597 28 H 0.179225 29 H 0.185222 30 H 0.150446 31 H 0.161628 32 H 0.128705 33 H 0.177434 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.091270 2 C 0.254086 3 C 0.523182 4 O -0.495831 5 C 0.262715 6 C 0.237845 7 N -0.231246 8 C 0.589699 9 O -0.505209 10 O -0.234494 11 O -0.230327 12 O -0.479794 13 C 0.216680 14 O -0.218908 15 C -0.039078 16 C 0.259409 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 31 H 0.000000 32 H 0.000000 33 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3671.3288 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3184 Y= 0.0483 Z= 4.2654 Tot= 6.8177 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H17N1O6\MILO\17-Jan-2007\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\methyl_N_acetyl_alpha_D_glucosamini de_673727\\0,1\C,0.4350350976,-0.9346170757,-0.2598588219\C,1.68521218 72,-0.1064897595,-0.6576308729\C,-0.8219570686,-0.0786913873,-0.513683 8419\O,-0.7463387719,1.1395288774,0.2198449921\C,1.6824648202,1.291449 7312,-0.012211268\C,0.3212106298,2.0049453558,-0.1549755296\N,0.555397 3482,-1.3928974889,1.1087339116\C,0.0518673248,-2.5456549561,1.6662271 979\O,0.0675932383,-2.7083894718,2.8790637201\O,1.7373841415,0.1094284 273,-2.0682604755\O,2.0121146077,1.0762050528,1.3612470378\O,-1.941666 3519,-0.776382299,-0.0861014706\C,0.1202092031,2.6818229808,-1.5162315 969\O,-1.0970218308,3.4118774453,-1.4450221502\C,-0.4697743329,-3.6144 274483,0.7160960798\C,-3.1768687484,-0.1357507406,-0.3963978952\H,0.38 61897046,-1.8089496781,-0.9187792965\H,2.5804667062,-0.6348280414,-0.3 04260234\H,-0.8985907166,0.1443011302,-1.59171145\H,2.4645782894,1.889 2453728,-0.5033539415\H,0.2771170822,2.8130534791,0.5886449465\H,0.840 3737467,-0.6899465256,1.7826811013\H,1.8638041322,-0.7506542876,-2.497 5780845\H,1.830573176,1.8927214341,1.8519571221\H,0.982611226,3.346946 1179,-1.688931736\H,0.1120877557,1.9466280236,-2.3292982601\H,-1.24804 39623,3.8174895303,-2.3117860562\H,-0.7727364598,-4.4728549097,1.31679 1485\H,-1.3263715464,-3.243958053,0.1451659752\H,0.3029567796,-3.93384 34351,0.005668391\H,-3.9651893025,-0.7846027704,-0.0093564768\H,-3.298 6259775,-0.0241631075,-1.4845473601\H,-3.2398970123,0.8500336859,0.073 3825548\\Version=IA64L-G03RevC.02\State=1-A\HF=-859.2361471\RMSD=4.195 e-09\RMSF=2.340e-05\Dipole=0.3628993,1.1142871,-2.4127539\PG=C01 [X(C9 H17N1O6)]\\@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 1 hours 12 minutes 35.5 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 16:19:37 2007. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-31035.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 2724. 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 17-Jan-2007 ****************************************** %mem=1gb %nproc=4 Will use up to 4 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------------------------------------------- methyl_N_acetyl_alpha_D_glucosaminide_673727 -------------------------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,0.4350350976,-0.9346170757,-0.2598588219 C,0,1.6852121872,-0.1064897595,-0.6576308729 C,0,-0.8219570686,-0.0786913873,-0.5136838419 O,0,-0.7463387719,1.1395288774,0.2198449921 C,0,1.6824648202,1.2914497312,-0.012211268 C,0,0.3212106298,2.0049453558,-0.1549755296 N,0,0.5553973482,-1.3928974889,1.1087339116 C,0,0.0518673248,-2.5456549561,1.6662271979 O,0,0.0675932383,-2.7083894718,2.8790637201 O,0,1.7373841415,0.1094284273,-2.0682604755 O,0,2.0121146077,1.0762050528,1.3612470378 O,0,-1.9416663519,-0.776382299,-0.0861014706 C,0,0.1202092031,2.6818229808,-1.5162315969 O,0,-1.0970218308,3.4118774453,-1.4450221502 C,0,-0.4697743329,-3.6144274483,0.7160960798 C,0,-3.1768687484,-0.1357507406,-0.3963978952 H,0,0.3861897046,-1.8089496781,-0.9187792965 H,0,2.5804667062,-0.6348280414,-0.304260234 H,0,-0.8985907166,0.1443011302,-1.59171145 H,0,2.4645782894,1.8892453728,-0.5033539415 H,0,0.2771170822,2.8130534791,0.5886449465 H,0,0.8403737467,-0.6899465256,1.7826811013 H,0,1.8638041322,-0.7506542876,-2.4975780845 H,0,1.830573176,1.8927214341,1.8519571221 H,0,0.982611226,3.3469461179,-1.688931736 H,0,0.1120877557,1.9466280236,-2.3292982601 H,0,-1.2480439623,3.8174895303,-2.3117860562 H,0,-0.7727364598,-4.4728549097,1.316791485 H,0,-1.3263715464,-3.243958053,0.1451659752 H,0,0.3029567796,-3.9338434351,0.005668391 H,0,-3.9651893025,-0.7846027704,-0.0093564768 H,0,-3.2986259775,-0.0241631075,-1.4845473601 H,0,-3.2398970123,0.8500336859,0.0733825548 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551438 0.000000 3 C 1.541773 2.511452 0.000000 4 O 2.434716 2.869663 1.424024 0.000000 5 C 2.563744 1.539743 2.898429 2.444589 0.000000 6 C 2.943634 2.563459 2.403549 1.424464 1.543525 7 N 1.448294 2.459953 2.501296 2.982922 3.119699 8 C 2.540092 3.744016 3.406096 4.038531 4.494372 9 O 3.624102 4.679186 4.383760 4.747674 5.192879 10 O 2.460988 1.428012 3.000387 3.530639 2.372241 11 O 3.026313 2.362520 3.589027 2.985946 1.428771 12 O 2.388292 3.732245 1.386848 2.278843 4.173214 13 C 3.841383 3.310758 3.084351 2.478616 2.576016 14 O 4.758553 4.554088 3.623137 2.838720 3.778188 15 C 2.992082 4.340129 3.760029 4.787782 5.406496 16 C 3.701713 4.869182 2.358521 2.813107 5.079136 17 H 1.095910 2.157320 2.148840 3.357471 3.480614 18 H 2.166731 1.097949 3.453930 3.806660 2.145285 19 H 2.171740 2.758884 1.103513 2.072534 3.236143 20 H 3.486049 2.148062 3.830691 3.375660 1.100128 21 H 3.845768 3.472703 3.284095 1.996036 2.156689 22 H 2.096696 2.647508 2.900046 2.882203 2.802978 23 H 2.661317 1.957613 3.405978 4.215451 3.221820 24 H 3.794883 3.211854 4.064313 3.141905 1.964329 25 H 4.546853 3.671982 4.046315 3.391959 2.743402 26 H 3.562085 3.079689 2.875902 2.808280 2.874758 27 H 5.442948 5.170864 4.312186 3.719185 4.500756 28 H 4.057544 5.385629 4.760434 5.718640 6.404801 29 H 2.932517 4.422423 3.272221 4.422327 5.444978 30 H 3.013853 4.123013 4.049365 5.185171 5.404355 31 H 4.409901 5.727751 3.260762 3.757102 6.017142 32 H 4.033487 5.052644 2.660721 3.282271 5.358160 33 H 4.098921 5.070110 2.655863 2.514576 4.942855 6 7 8 9 10 6 C 0.000000 7 N 3.632787 0.000000 8 C 4.908899 1.375933 0.000000 9 O 5.611171 2.258880 1.223806 0.000000 10 O 3.042892 3.707744 4.882298 5.933323 0.000000 11 O 2.453700 2.877891 4.129583 4.517531 3.573745 12 O 3.586243 2.836027 3.189852 4.069641 4.271888 13 C 1.533487 4.866537 6.120395 6.955270 3.088236 14 O 2.378037 5.686653 6.818505 7.583648 4.396414 15 C 5.741235 2.477970 1.522213 2.405847 5.146969 16 C 4.108214 4.216118 4.526234 5.279550 5.196645 17 H 3.890169 2.076666 2.708646 3.915879 2.612893 18 H 3.477776 2.583046 3.732010 4.554969 2.091985 19 H 2.648419 3.430666 4.330519 5.390657 2.678932 20 H 2.174576 4.125077 5.495143 6.190681 2.479010 21 H 1.099070 4.247111 5.470619 5.981325 4.062156 22 H 3.359537 1.014671 2.019643 2.423501 4.034028 23 H 3.932011 3.889716 4.882870 5.997281 0.969556 24 H 2.513672 3.601909 4.785131 5.033216 4.307775 25 H 2.142764 5.520468 6.844423 7.640087 3.345907 26 H 2.185134 4.813421 6.012359 6.985571 2.466786 27 H 3.224858 6.488489 7.616034 8.441737 4.766739 28 H 6.732363 3.360560 2.125130 2.502037 6.225480 29 H 5.509592 2.809972 2.168132 3.115151 5.052827 30 H 5.940989 2.781526 2.178892 3.132656 4.765166 31 H 5.116249 4.696366 4.695277 5.320457 6.128435 32 H 4.357552 4.842730 5.245103 6.130057 5.071486 33 H 3.750661 4.528460 4.990347 5.610144 5.468863 11 12 13 14 15 11 O 0.000000 12 O 4.599922 0.000000 13 C 3.799631 4.272679 0.000000 14 O 4.795544 4.483482 1.421162 0.000000 15 C 5.345842 3.296132 6.706276 7.377861 0.000000 16 C 5.611034 1.425629 4.479227 4.243942 4.546119 17 H 4.020730 2.679265 4.538142 5.452878 2.581713 18 H 2.454501 4.529605 4.303710 5.585793 4.384417 19 H 4.249778 2.050006 2.735447 3.276881 4.431467 20 H 2.083865 5.166688 2.673980 3.986244 6.355147 21 H 2.573669 4.273445 2.114792 2.526391 6.471986 22 H 2.160989 3.352546 4.771823 5.567453 3.377378 23 H 4.271995 4.505273 3.973042 5.215461 4.896375 24 H 0.969769 5.010986 3.859109 4.663552 6.075399 25 H 3.939509 5.303046 1.102702 2.094894 7.506950 26 H 4.241210 4.082233 1.096200 2.095435 6.366972 27 H 5.624451 5.151548 1.948015 0.968818 8.062702 28 H 6.208819 4.122913 7.746792 8.360728 1.090651 29 H 5.593581 2.553625 6.322003 6.847003 1.094060 30 H 5.464376 3.875089 6.790922 7.617352 1.097200 31 H 6.408535 2.024994 5.565722 5.281853 4.555449 32 H 6.124812 2.088737 4.360252 4.081054 5.072990 33 H 5.412335 2.087119 4.143988 3.668857 5.293210 16 17 18 19 20 16 C 0.000000 17 H 3.970877 0.000000 18 H 5.779661 2.563405 0.000000 19 H 2.588002 2.432835 3.790569 0.000000 20 H 5.994829 4.262502 2.534564 3.942113 0.000000 21 H 4.647125 4.862832 4.241531 3.641220 2.613593 22 H 4.603668 2.959111 2.717772 3.886707 3.810017 23 H 5.495584 2.407476 2.310339 3.041770 3.362578 24 H 5.851861 4.844130 3.405895 4.729076 2.439152 25 H 5.576836 5.247105 4.508324 3.715549 2.393055 26 H 4.346221 4.021077 4.105799 2.194057 2.978519 27 H 4.797623 6.022292 6.205706 3.759380 4.557644 28 H 5.246460 3.665689 5.348105 5.458329 7.366781 29 H 3.657675 2.474691 4.719420 3.831454 6.414176 30 H 5.166851 2.318772 4.020772 4.541652 6.232181 31 H 1.091906 4.561889 6.554007 3.573617 6.981075 32 H 1.100612 4.133210 6.027414 2.408326 6.151292 33 H 1.093818 4.604681 6.018643 2.958431 5.826974 21 22 23 24 25 21 H 0.000000 22 H 3.743526 0.000000 23 H 4.974169 4.401331 0.000000 24 H 2.203678 2.766852 5.089892 0.000000 25 H 2.443383 5.326240 4.268576 3.920676 0.000000 26 H 3.048331 4.938654 3.220584 4.520951 1.768833 27 H 3.427464 6.437634 5.530466 5.524434 2.363299 28 H 7.397084 4.138789 5.946052 6.898129 8.559492 29 H 6.281340 3.728165 4.835068 6.266172 7.220480 30 H 6.772086 3.737574 4.339952 6.300099 7.506230 31 H 5.594453 5.129697 6.337946 6.650069 6.661186 32 H 5.013368 5.315013 5.310810 6.412129 5.452994 33 H 4.060582 4.684213 5.934628 5.473591 5.212475 26 27 28 29 30 26 H 0.000000 27 H 2.313091 0.000000 28 H 7.435499 9.062136 0.000000 29 H 5.927421 7.477084 1.785891 0.000000 30 H 6.329964 8.237679 1.779520 1.774856 0.000000 31 H 5.428254 5.819219 5.055060 3.610494 5.304245 32 H 4.028721 4.432551 5.832536 4.112521 5.520665 33 H 4.267458 4.296778 5.997173 4.519679 5.953308 31 32 33 31 H 0.000000 32 H 1.788509 0.000000 33 H 1.790232 1.787404 0.000000 Framework group C1[X(C9H17NO6)] Deg. of freedom 93 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696614 -0.356375 0.719734 2 6 0 -0.283298 -1.545057 0.903493 3 6 0 -0.118427 0.899251 0.350713 4 8 0 -0.881937 0.663671 -0.828014 5 6 0 -1.242789 -1.693864 -0.291514 6 6 0 -1.875753 -0.350136 -0.711305 7 7 0 1.712022 -0.693677 -0.256344 8 6 0 3.015951 -0.257857 -0.311304 9 8 0 3.703000 -0.474488 -1.300615 10 8 0 -1.109707 -1.363302 2.053810 11 8 0 -0.452691 -2.245424 -1.346461 12 8 0 0.751822 1.950449 0.103737 13 6 0 -3.079052 0.058802 0.146847 14 8 0 -3.638288 1.223822 -0.444493 15 6 0 3.571410 0.449377 0.916873 16 6 0 0.102685 3.200655 -0.115411 17 1 0 1.185075 -0.170142 1.682928 18 1 0 0.301821 -2.471091 0.978266 19 1 0 -0.795939 1.151173 1.184532 20 1 0 -2.035392 -2.398737 0.000404 21 1 0 -2.262544 -0.457226 -1.734476 22 1 0 1.371522 -1.109920 -1.116785 23 1 0 -0.540028 -1.389136 2.837925 24 1 0 -0.953251 -2.174418 -2.174019 25 1 0 -3.793347 -0.781265 0.142160 26 1 0 -2.785826 0.226936 1.189634 27 1 0 -4.380657 1.507661 0.109521 28 1 0 4.621809 0.671479 0.724906 29 1 0 3.028016 1.379017 1.110419 30 1 0 3.500240 -0.181529 1.811715 31 1 0 0.894625 3.930854 -0.294014 32 1 0 -0.477617 3.502080 0.769879 33 1 0 -0.564312 3.153408 -0.981043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7384451 0.3990233 0.3280646 229 basis functions, 342 primitive gaussians, 229 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1298.9413871408 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) SCF Done: E(RPBE+HF-PBE) = -853.678706804 A.U. after 12 cycles Convg = 0.4120D-08 -V/T = 2.0081 S**2 = 0.0000 NROrb= 229 NOA= 63 NOB= 63 NVA= 166 NVB= 166 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 = 153.8564 Anisotropy = 25.6843 XX= 152.7957 YX= -3.5322 ZX= -19.3311 XY= 1.9962 YY= 151.7244 ZY= -3.5443 XZ= -12.4959 YZ= 2.7120 ZZ= 157.0489 Eigenvalues: 138.8111 151.7787 170.9792 2 C Isotropic = 139.3304 Anisotropy = 44.5900 XX= 138.3028 YX= -1.3362 ZX= -27.2666 XY= -4.8426 YY= 129.4750 ZY= 11.8483 XZ= -16.7983 YZ= 5.6483 ZZ= 150.2133 Eigenvalues: 120.3365 128.5976 169.0571 3 C Isotropic = 119.9086 Anisotropy = 31.9309 XX= 119.3909 YX= 18.5083 ZX= 8.9114 XY= 14.8732 YY= 128.4191 ZY= -3.9092 XZ= 2.0789 YZ= -4.2297 ZZ= 111.9156 Eigenvalues: 101.9322 116.5977 141.1958 4 O Isotropic = 307.3555 Anisotropy = 83.1636 XX= 289.2055 YX= 18.9329 ZX= -24.8261 XY= 0.3340 YY= 276.2875 ZY= -28.2158 XZ= 5.3990 YZ= -10.2937 ZZ= 356.5735 Eigenvalues: 269.0970 290.1716 362.7979 5 C Isotropic = 143.1067 Anisotropy = 50.6411 XX= 142.8396 YX= -5.3009 ZX= -20.2909 XY= -6.5910 YY= 128.9834 ZY= 11.6247 XZ= -23.5481 YZ= 12.0816 ZZ= 157.4971 Eigenvalues: 124.0389 128.4138 176.8674 6 C Isotropic = 130.1033 Anisotropy = 19.8204 XX= 133.7402 YX= 2.1912 ZX= -0.6382 XY= 4.5221 YY= 142.1403 ZY= 5.4970 XZ= -5.9953 YZ= -3.2355 ZZ= 114.4293 Eigenvalues: 113.7757 133.2173 143.3169 7 N Isotropic = 174.8474 Anisotropy = 116.1256 XX= 226.7211 YX= 38.8224 ZX= 52.5876 XY= 34.4678 YY= 187.9856 ZY= -19.4356 XZ= 24.2636 YZ= -27.8663 ZZ= 109.8355 Eigenvalues: 86.8568 185.4210 252.2645 8 C Isotropic = 57.9862 Anisotropy = 97.3289 XX= 19.1009 YX= -47.0203 ZX= -30.9031 XY= -46.3745 YY= 93.0102 ZY= -35.5758 XZ= -24.5823 YZ= -32.9503 ZZ= 61.8474 Eigenvalues: -22.8660 73.9524 122.8721 9 O Isotropic = -87.3135 Anisotropy = 601.0740 XX= -258.5982 YX= -99.8537 ZX= 176.8058 XY= -132.8157 YY= 203.7592 ZY= -153.4064 XZ= 154.8344 YZ= -182.2381 ZZ= -207.1015 Eigenvalues: -401.5567 -173.7863 313.4025 10 O Isotropic = 304.0367 Anisotropy = 91.6872 XX= 302.2363 YX= 24.8776 ZX= 57.7014 XY= 16.0991 YY= 269.0787 ZY= -5.7370 XZ= 18.1614 YZ= 4.2082 ZZ= 340.7951 Eigenvalues: 254.8945 292.0541 365.1615 11 O Isotropic = 297.3598 Anisotropy = 108.5315 XX= 275.0774 YX= -29.9083 ZX= 67.6554 XY= -38.1253 YY= 272.8116 ZY= 9.6398 XZ= 29.5805 YZ= 11.6983 ZZ= 344.1904 Eigenvalues: 224.3801 297.9852 369.7141 12 O Isotropic = 307.7823 Anisotropy = 46.6967 XX= 322.7651 YX= 27.9486 ZX= 13.9292 XY= 24.7725 YY= 292.9516 ZY= -2.5123 XZ= 3.0375 YZ= -7.4500 ZZ= 307.6301 Eigenvalues: 275.2749 309.1585 338.9134 13 C Isotropic = 151.2428 Anisotropy = 59.2887 XX= 148.8106 YX= -21.4458 ZX= 5.0811 XY= -20.2190 YY= 174.1920 ZY= -19.0040 XZ= 3.7766 YZ= -15.1388 ZZ= 130.7258 Eigenvalues: 124.4030 138.5568 190.7686 14 O Isotropic = 320.4590 Anisotropy = 101.7382 XX= 355.3971 YX= -42.1989 ZX= -21.8322 XY= -13.3448 YY= 285.0321 ZY= 19.1726 XZ= -45.6059 YZ= 26.1462 ZZ= 320.9477 Eigenvalues: 272.0733 301.0192 388.2845 15 C Isotropic = 185.7627 Anisotropy = 33.0779 XX= 189.8448 YX= 8.4621 ZX= 10.3900 XY= 7.3206 YY= 177.4100 ZY= 11.1641 XZ= 13.0516 YZ= 11.5913 ZZ= 190.0332 Eigenvalues: 170.6477 178.8257 207.8146 16 C Isotropic = 155.1670 Anisotropy = 71.5762 XX= 140.5111 YX= -27.1994 ZX= -1.6261 XY= -25.8842 YY= 190.5743 ZY= -8.0790 XZ= -3.9977 YZ= -10.9787 ZZ= 134.4156 Eigenvalues: 124.6002 138.0163 202.8845 17 H Isotropic = 29.4408 Anisotropy = 6.0569 XX= 31.7216 YX= 1.1615 ZX= 1.2573 XY= 0.9165 YY= 25.2053 ZY= -0.4607 XZ= 2.5208 YZ= -0.5057 ZZ= 31.3955 Eigenvalues: 24.9452 29.8985 33.4788 18 H Isotropic = 27.8693 Anisotropy = 6.1988 XX= 26.7707 YX= -3.2080 ZX= -0.5457 XY= -2.4135 YY= 30.3210 ZY= -1.7043 XZ= -0.7571 YZ= -0.9164 ZZ= 26.5162 Eigenvalues: 24.4773 27.1287 32.0018 19 H Isotropic = 27.3739 Anisotropy = 2.4664 XX= 27.3053 YX= 0.5360 ZX= -1.1065 XY= 1.5440 YY= 26.8479 ZY= 0.6025 XZ= -1.3772 YZ= 1.8640 ZZ= 27.9686 Eigenvalues: 24.9915 28.1121 29.0182 20 H Isotropic = 28.5850 Anisotropy = 7.1116 XX= 29.8673 YX= 4.1192 ZX= -2.9635 XY= 2.2310 YY= 29.4725 ZY= 1.4102 XZ= -2.4889 YZ= -0.6337 ZZ= 26.4151 Eigenvalues: 24.1226 28.3064 33.3260 21 H Isotropic = 27.9563 Anisotropy = 8.2401 XX= 28.9487 YX= 0.9260 ZX= 3.6670 XY= 1.2699 YY= 25.6979 ZY= 3.1184 XZ= 3.3101 YZ= 1.9332 ZZ= 29.2223 Eigenvalues: 24.2268 26.1924 33.4497 22 H Isotropic = 26.6677 Anisotropy = 14.3251 XX= 30.4037 YX= 5.1875 ZX= 4.5234 XY= 2.5664 YY= 22.6932 ZY= 8.0595 XZ= 2.0934 YZ= 5.5579 ZZ= 26.9062 Eigenvalues: 17.5524 26.2329 36.2177 23 H Isotropic = 32.5031 Anisotropy = 19.4706 XX= 30.6385 YX= -0.5727 ZX= 5.2857 XY= 0.4320 YY= 23.5150 ZY= -1.5489 XZ= 5.5520 YZ= -2.0281 ZZ= 43.3557 Eigenvalues: 23.3261 28.6996 45.4835 24 H Isotropic = 32.4343 Anisotropy = 19.0255 XX= 29.4374 YX= -0.7146 ZX= 5.7669 XY= -1.3942 YY= 25.6824 ZY= 3.8790 XZ= 6.4390 YZ= 3.5258 ZZ= 42.1830 Eigenvalues: 23.6000 28.5848 45.1180 25 H Isotropic = 28.8138 Anisotropy = 7.0031 XX= 31.7206 YX= 0.4075 ZX= -0.3907 XY= 2.6791 YY= 31.3683 ZY= -1.9771 XZ= -0.8791 YZ= -2.4060 ZZ= 23.3526 Eigenvalues: 22.7862 30.1727 33.4826 26 H Isotropic = 27.2666 Anisotropy = 6.4543 XX= 28.7910 YX= -3.0421 ZX= 0.8880 XY= -3.8601 YY= 23.7166 ZY= -2.6369 XZ= 0.9963 YZ= -0.3075 ZZ= 29.2923 Eigenvalues: 21.8604 28.3700 31.5695 27 H Isotropic = 32.8536 Anisotropy = 21.3048 XX= 38.7846 YX= -8.4788 ZX= -7.6729 XY= -8.7090 YY= 29.8384 ZY= 1.6541 XZ= -7.2283 YZ= 1.4436 ZZ= 29.9379 Eigenvalues: 23.1344 28.3697 47.0568 28 H Isotropic = 30.5240 Anisotropy = 10.9088 XX= 37.1672 YX= 2.2559 ZX= -0.9311 XY= 2.8672 YY= 27.1160 ZY= -0.0032 XZ= 1.5616 YZ= 0.6833 ZZ= 27.2888 Eigenvalues: 26.4233 27.3521 37.7966 29 H Isotropic = 29.3995 Anisotropy = 6.2064 XX= 31.6708 YX= -1.3687 ZX= 1.7096 XY= -2.1078 YY= 31.6421 ZY= 2.8321 XZ= 1.5544 YZ= 3.0322 ZZ= 24.8856 Eigenvalues: 23.2412 31.4203 33.5371 30 H Isotropic = 30.1949 Anisotropy = 7.4942 XX= 30.2374 YX= 0.7002 ZX= 2.8266 XY= 0.7260 YY= 27.0464 ZY= -2.4963 XZ= 2.0475 YZ= -2.9208 ZZ= 33.3008 Eigenvalues: 25.4960 29.8977 35.1910 31 H Isotropic = 28.0471 Anisotropy = 11.5144 XX= 26.2301 YX= 1.4467 ZX= -0.4217 XY= 3.6110 YY= 34.5367 ZY= -2.2447 XZ= -1.2291 YZ= -2.3351 ZZ= 23.3746 Eigenvalues: 22.8860 25.5320 35.7234 32 H Isotropic = 29.0540 Anisotropy = 9.9888 XX= 27.3372 YX= -2.8952 ZX= -2.3145 XY= -3.6721 YY= 32.5358 ZY= 4.0281 XZ= -0.8707 YZ= 2.5591 ZZ= 27.2891 Eigenvalues: 25.7003 25.7486 35.7132 33 H Isotropic = 27.7063 Anisotropy = 9.9082 XX= 25.9382 YX= -1.3363 ZX= 4.3508 XY= -2.2711 YY= 30.5913 ZY= -4.2746 XZ= 3.6753 YZ= -2.7880 ZZ= 26.5893 Eigenvalues: 22.0685 26.7385 34.3117 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13319 -19.13210 -19.12947 -19.12854 -19.10729 Alpha occ. eigenvalues -- -19.05302 -14.31832 -10.27780 -10.25470 -10.24632 Alpha occ. eigenvalues -- -10.24480 -10.24211 -10.22725 -10.22339 -10.21645 Alpha occ. eigenvalues -- -10.15863 -1.11637 -1.07830 -1.06512 -1.05522 Alpha occ. eigenvalues -- -1.04973 -1.04108 -0.93423 -0.81538 -0.80062 Alpha occ. eigenvalues -- -0.74238 -0.73825 -0.70506 -0.66393 -0.64500 Alpha occ. eigenvalues -- -0.60188 -0.57225 -0.56311 -0.55067 -0.53290 Alpha occ. eigenvalues -- -0.51970 -0.51511 -0.49657 -0.48405 -0.47469 Alpha occ. eigenvalues -- -0.46734 -0.45452 -0.44605 -0.43545 -0.43470 Alpha occ. eigenvalues -- -0.41577 -0.41024 -0.40366 -0.39231 -0.37803 Alpha occ. eigenvalues -- -0.36509 -0.36236 -0.34822 -0.34436 -0.32856 Alpha occ. eigenvalues -- -0.31729 -0.29993 -0.29023 -0.27561 -0.26899 Alpha occ. eigenvalues -- -0.26431 -0.23103 -0.22446 Alpha virt. eigenvalues -- 0.06323 0.07481 0.09569 0.10022 0.12130 Alpha virt. eigenvalues -- 0.13539 0.13983 0.15224 0.16183 0.16770 Alpha virt. eigenvalues -- 0.17876 0.18170 0.18670 0.19625 0.20687 Alpha virt. eigenvalues -- 0.21021 0.21224 0.21924 0.23247 0.23656 Alpha virt. eigenvalues -- 0.23893 0.24352 0.25026 0.25767 0.26701 Alpha virt. eigenvalues -- 0.27506 0.28112 0.29928 0.33120 0.33558 Alpha virt. eigenvalues -- 0.34725 0.36239 0.43835 0.45752 0.67085 Alpha virt. eigenvalues -- 0.68133 0.68883 0.70757 0.71147 0.71902 Alpha virt. eigenvalues -- 0.72202 0.73478 0.74095 0.75509 0.77563 Alpha virt. eigenvalues -- 0.77722 0.78363 0.80107 0.81363 0.81425 Alpha virt. eigenvalues -- 0.82541 0.85164 0.85581 0.87026 0.89260 Alpha virt. eigenvalues -- 0.91806 0.92485 0.94948 0.95582 0.97488 Alpha virt. eigenvalues -- 0.99249 1.01176 1.02549 1.03856 1.04642 Alpha virt. eigenvalues -- 1.05400 1.05935 1.07008 1.08775 1.09855 Alpha virt. eigenvalues -- 1.10662 1.12874 1.15926 1.18208 1.19399 Alpha virt. eigenvalues -- 1.21799 1.25689 1.28250 1.32813 1.35970 Alpha virt. eigenvalues -- 1.46314 1.51504 1.55515 1.57365 1.58443 Alpha virt. eigenvalues -- 1.59133 1.60443 1.61479 1.61748 1.64406 Alpha virt. eigenvalues -- 1.66240 1.66662 1.68022 1.69654 1.71227 Alpha virt. eigenvalues -- 1.72505 1.73578 1.76312 1.78527 1.81542 Alpha virt. eigenvalues -- 1.84350 1.92020 1.93926 1.98358 2.00124 Alpha virt. eigenvalues -- 2.00565 2.01754 2.03630 2.04264 2.05160 Alpha virt. eigenvalues -- 2.05889 2.06780 2.07795 2.09071 2.10292 Alpha virt. eigenvalues -- 2.10945 2.13609 2.14408 2.14663 2.18435 Alpha virt. eigenvalues -- 2.21603 2.22747 2.26258 2.28494 2.29638 Alpha virt. eigenvalues -- 2.31164 2.33168 2.33842 2.36395 2.38789 Alpha virt. eigenvalues -- 2.41442 2.42774 2.45794 2.46401 2.48594 Alpha virt. eigenvalues -- 2.49699 2.52037 2.52890 2.54245 2.57824 Alpha virt. eigenvalues -- 2.60311 2.63434 2.64574 2.65812 2.67277 Alpha virt. eigenvalues -- 2.68657 2.69521 2.71176 2.71222 2.72146 Alpha virt. eigenvalues -- 2.75672 2.79193 2.79963 2.80395 2.82001 Alpha virt. eigenvalues -- 2.84058 2.89351 2.92941 3.01148 3.04996 Alpha virt. eigenvalues -- 3.22053 3.36275 3.37924 3.41391 3.47755 Alpha virt. eigenvalues -- 3.58960 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.068684 2 C 0.074951 3 C 0.454043 4 O -0.520651 5 C 0.065596 6 C 0.018366 7 N -0.639578 8 C 0.626785 9 O -0.512310 10 O -0.475037 11 O -0.466703 12 O -0.552584 13 C -0.020385 14 O -0.480186 15 C -0.499200 16 C -0.152269 17 H 0.174723 18 H 0.192473 19 H 0.127161 20 H 0.168766 21 H 0.188394 22 H 0.261829 23 H 0.264944 24 H 0.267364 25 H 0.125533 26 H 0.152855 27 H 0.255952 28 H 0.180454 29 H 0.184875 30 H 0.148966 31 H 0.157434 32 H 0.122937 33 H 0.173186 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.106038 2 C 0.267424 3 C 0.581204 4 O -0.520651 5 C 0.234362 6 C 0.206760 7 N -0.377749 8 C 0.626785 9 O -0.512310 10 O -0.210093 11 O -0.199339 12 O -0.552584 13 C 0.258002 14 O -0.224234 15 C 0.015095 16 C 0.301289 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 31 H 0.000000 32 H 0.000000 33 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3669.9689 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4968 Y= -0.0367 Z= 4.3289 Tot= 6.9968 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H17N1O6\MILO\17-Jan-2007\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\methyl_N_acetyl_alph a_D_glucosaminide_673727\\0,1\C,0,0.4350350976,-0.9346170757,-0.259858 8219\C,0,1.6852121872,-0.1064897595,-0.6576308729\C,0,-0.8219570686,-0 .0786913873,-0.5136838419\O,0,-0.7463387719,1.1395288774,0.2198449921\ C,0,1.6824648202,1.2914497312,-0.012211268\C,0,0.3212106298,2.00494535 58,-0.1549755296\N,0,0.5553973482,-1.3928974889,1.1087339116\C,0,0.051 8673248,-2.5456549561,1.6662271979\O,0,0.0675932383,-2.7083894718,2.87 90637201\O,0,1.7373841415,0.1094284273,-2.0682604755\O,0,2.0121146077, 1.0762050528,1.3612470378\O,0,-1.9416663519,-0.776382299,-0.0861014706 \C,0,0.1202092031,2.6818229808,-1.5162315969\O,0,-1.0970218308,3.41187 74453,-1.4450221502\C,0,-0.4697743329,-3.6144274483,0.7160960798\C,0,- 3.1768687484,-0.1357507406,-0.3963978952\H,0,0.3861897046,-1.808949678 1,-0.9187792965\H,0,2.5804667062,-0.6348280414,-0.304260234\H,0,-0.898 5907166,0.1443011302,-1.59171145\H,0,2.4645782894,1.8892453728,-0.5033 539415\H,0,0.2771170822,2.8130534791,0.5886449465\H,0,0.8403737467,-0. 6899465256,1.7826811013\H,0,1.8638041322,-0.7506542876,-2.4975780845\H ,0,1.830573176,1.8927214341,1.8519571221\H,0,0.982611226,3.3469461179, -1.688931736\H,0,0.1120877557,1.9466280236,-2.3292982601\H,0,-1.248043 9623,3.8174895303,-2.3117860562\H,0,-0.7727364598,-4.4728549097,1.3167 91485\H,0,-1.3263715464,-3.243958053,0.1451659752\H,0,0.3029567796,-3. 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WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 2 minutes 15.6 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 33 Scr= 1 Normal termination of Gaussian 03 at Wed Jan 17 16:22:02 2007.